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

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

data_1_298K
_database_code_depnum_ccdc_archive 'CCDC 1568816'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_audit_creation_date             2017-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled Sep  9 2016 15:39:09 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F3 I3, I, C31 H22 Fe N5 O2'
_chemical_formula_sum            'C37 H22 F3 Fe I4 N5 O2'
_chemical_formula_weight         1189.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.447(3)
_cell_length_b                   11.738(5)
_cell_length_c                   19.660(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.207(12)
_cell_angle_gamma                90
_cell_volume                     1862.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.990
_cell_measurement_theta_min      2.524
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.777
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8246.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24899
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.085
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                5343
_reflns_number_total             8918
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Flack x determined using 1829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.00069(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00X(H00X), C00Y(H00Y), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.27175(8) 0.00100(6) 0.23789(4) 0.0445(2) Uani 1 1 d . . . . .
I002 I 0.26975(8) 0.51761(6) 0.26057(4) 0.0458(2) Uani 1 1 d . . . . .
I003 I 0.76276(9) 0.23862(7) 0.49008(4) 0.0449(2) Uani 1 1 d . . . . .
I004 I 0.01804(10) 0.75028(6) 0.18059(5) 0.0500(2) Uani 1 1 d . . . . .
Fe05 Fe 0.52013(18) 0.65126(11) 0.54702(7) 0.0277(3) Uani 1 1 d . . . . .
F006 F 0.1889(8) 0.2637(5) 0.2074(3) 0.0535(17) Uani 1 1 d . . . . .
F007 F 0.5700(8) 0.0446(5) 0.3800(3) 0.0542(18) Uani 1 1 d . . . . .
O008 O 0.4149(8) 0.5130(6) 0.5056(3) 0.0368(17) Uani 1 1 d . . . . .
F009 F 0.5842(8) 0.4467(5) 0.3936(3) 0.0547(17) Uani 1 1 d . . . . .
N00A N 0.6108(10) 0.5610(7) 0.6444(4) 0.0310(19) Uani 1 1 d . . . . .
N00B N 0.4915(9) 0.7439(6) 0.4520(4) 0.0249(17) Uani 1 1 d . . . . .
O00C O 0.3251(9) 0.7241(6) 0.5559(4) 0.0390(19) Uani 1 1 d . . . . .
N00D N 0.6512(10) 0.7814(7) 0.6192(5) 0.035(2) Uani 1 1 d . . . . .
N00E N 0.7484(9) 0.6146(7) 0.5211(4) 0.0305(19) Uani 1 1 d . . . . .
N00F N 0.8888(13) 0.6344(8) 0.4304(5) 0.058(3) Uani 1 1 d . . . . .
C00G C 0.2901(15) 0.2177(10) 0.5048(6) 0.051(4) Uani 1 1 d . . . . .
H00G H 0.229944 0.164009 0.472647 0.061 Uiso 1 1 calc R . . . .
C00H C 0.2388(12) 0.8437(8) 0.4532(5) 0.029(2) Uani 1 1 d . . . . .
C00I C 0.5759(12) 0.4531(8) 0.6532(5) 0.033(2) Uani 1 1 d . . . . .
H00I H 0.619360 0.423603 0.698807 0.040 Uiso 1 1 calc R . . . .
C00J C 0.7170(12) 0.6246(8) 0.7014(5) 0.029(2) Uani 1 1 d . . . . .
C00K C 0.3824(14) 0.1524(9) 0.2903(5) 0.039(3) Uani 1 1 d . . . . .
C00L C 0.5806(13) 0.2456(8) 0.3904(5) 0.034(2) Uani 1 1 d . . . . .
C00M C 0.2225(12) 0.8033(8) 0.5181(5) 0.029(2) Uani 1 1 d . . . . .
C00N C 0.7319(12) 0.7427(8) 0.6868(5) 0.029(2) Uani 1 1 d . . . . .
C00O C 0.4027(11) 0.4093(8) 0.5302(5) 0.027(2) Uani 1 1 d . . . . .
C00P C 0.3627(17) 0.1865(10) 0.5755(7) 0.058(3) Uani 1 1 d . . . . .
H00P H 0.349052 0.113358 0.591043 0.070 Uiso 1 1 calc R . . . .
C00Q C 1.0213(13) 0.5657(9) 0.4723(6) 0.039(3) Uani 1 1 d . . . . .
H00Q H 1.112940 0.549832 0.456901 0.047 Uiso 1 1 calc R . . . .
C00R C 0.6159(11) 0.7248(7) 0.4176(5) 0.028(2) Uani 1 1 d . . . . .
C00S C 0.3058(12) 0.3266(9) 0.4819(6) 0.037(3) Uani 1 1 d . . . . .
H00S H 0.253422 0.346698 0.434834 0.045 Uiso 1 1 calc R . . . .
C00T C 0.7522(15) 0.7441(9) 0.3258(6) 0.043(3) Uani 1 1 d . . . . .
H00T H 0.750784 0.773687 0.281765 0.051 Uiso 1 1 calc R . . . .
C00U C 0.3835(13) 0.3586(8) 0.2995(5) 0.036(3) Uani 1 1 d . . . . .
C00V C 0.5157(13) 0.3497(8) 0.3602(5) 0.036(3) Uani 1 1 d . . . . .
C00W C 0.3200(13) 0.2578(8) 0.2663(5) 0.035(2) Uani 1 1 d . . . . .
C00X C 0.0965(13) 0.8471(9) 0.5440(5) 0.040(3) Uani 1 1 d . . . . .
H00X H 0.087805 0.822572 0.587706 0.048 Uiso 1 1 calc R . . . .
C00Y C 0.8856(15) 0.6810(9) 0.3623(6) 0.040(3) Uani 1 1 d . . . . .
H00Y H 0.973049 0.668242 0.343508 0.047 Uiso 1 1 calc R . . . .
C00Z C 0.4791(13) 0.3765(8) 0.6005(5) 0.034(3) Uani 1 1 d . . . . .
C010 C 0.7506(12) 0.6575(7) 0.4567(5) 0.027(2) Uani 1 1 d . . . . .
C011 C 0.3640(13) 0.8111(8) 0.4234(5) 0.034(2) Uani 1 1 d . . . . .
H011 H 0.356001 0.840101 0.378543 0.041 Uiso 1 1 calc R . . . .
C012 C 0.6154(13) 0.7672(8) 0.3516(5) 0.039(3) Uani 1 1 d . . . . .
H012 H 0.526430 0.810104 0.324548 0.046 Uiso 1 1 calc R . . . .
C013 C 0.8756(13) 0.5509(9) 0.5582(5) 0.040(3) Uani 1 1 d . . . . .
H013 H 0.873328 0.522832 0.602173 0.048 Uiso 1 1 calc R . . . .
C014 C 0.8022(14) 0.5856(9) 0.7673(6) 0.043(3) Uani 1 1 d . . . . .
H014 H 0.796262 0.508658 0.777617 0.052 Uiso 1 1 calc R . . . .
C015 C -0.0143(14) 0.9262(9) 0.5049(6) 0.042(3) Uani 1 1 d . . . . .
H015 H -0.095752 0.955586 0.523051 0.051 Uiso 1 1 calc R . . . .
C016 C 0.5108(13) 0.1481(8) 0.3532(5) 0.038(3) Uani 1 1 d . . . . .
C017 C 1.0105(14) 0.5244(9) 0.5350(6) 0.045(3) Uani 1 1 d . . . . .
H017 H 1.094223 0.477897 0.562536 0.054 Uiso 1 1 calc R . . . .
C018 C 0.6559(14) 0.8899(9) 0.6044(6) 0.048(3) Uani 1 1 d . . . . .
H018 H 0.600924 0.914155 0.558458 0.058 Uiso 1 1 calc R . . . .
C019 C 0.8248(13) 0.8189(9) 0.7405(6) 0.043(3) Uani 1 1 d . . . . .
C01A C 0.8248(15) 0.9356(10) 0.7215(7) 0.054(3) Uani 1 1 d . . . . .
H01A H 0.883542 0.987731 0.755217 0.065 Uiso 1 1 calc R . . . .
C01B C 0.7407(16) 0.9726(9) 0.6551(7) 0.053(3) Uani 1 1 d . . . . .
H01B H 0.738640 1.049371 0.643228 0.063 Uiso 1 1 calc R . . . .
C01C C 0.1174(13) 0.9220(9) 0.4145(6) 0.045(3) Uani 1 1 d . . . . .
H01C H 0.122191 0.946888 0.370211 0.054 Uiso 1 1 calc R . . . .
C01D C 0.9096(14) 0.7727(10) 0.8075(6) 0.052(3) Uani 1 1 d . . . . .
H01D H 0.973074 0.819908 0.843251 0.063 Uiso 1 1 calc R . . . .
C01E C 0.8990(15) 0.6586(12) 0.8203(6) 0.059(4) Uani 1 1 d . . . . .
H01E H 0.956534 0.628994 0.864605 0.070 Uiso 1 1 calc R . . . .
C01F C -0.0059(14) 0.9621(10) 0.4397(6) 0.051(3) Uani 1 1 d . . . . .
H01F H -0.083562 1.013323 0.412953 0.062 Uiso 1 1 calc R . . . .
C01G C 0.4542(18) 0.2654(9) 0.6214(7) 0.054(3) Uani 1 1 d . . . . .
H01G H 0.502187 0.244593 0.668700 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C00K 2.127(10) . ?
I002 C00U 2.135(10) . ?
I003 C00L 2.105(10) . ?
Fe05 O008 1.913(7) . ?
Fe05 N00A 2.123(8) . ?
Fe05 N00B 2.114(7) . ?
Fe05 O00C 1.909(7) . ?
Fe05 N00D 2.155(8) . ?
Fe05 N00E 2.178(8) . ?
F006 C00W 1.347(11) . ?
F007 C016 1.359(10) . ?
O008 C00O 1.326(11) . ?
F009 C00V 1.355(10) . ?
N00A C00I 1.323(11) . ?
N00A C00J 1.422(12) . ?
N00B C00R 1.425(11) . ?
N00B C011 1.319(12) . ?
O00C C00M 1.336(11) . ?
N00D C00N 1.379(12) . ?
N00D C018 1.309(12) . ?
N00E C010 1.368(11) . ?
N00E C013 1.335(12) . ?
N00F C00Q 1.427(14) . ?
N00F C00Y 1.440(13) . ?
N00F C010 1.435(13) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.391(16) . ?
C00G C00S 1.376(15) . ?
C00H C00M 1.407(13) . ?
C00H C011 1.404(13) . ?
C00H C01C 1.418(13) . ?
C00I H00I 0.9300 . ?
C00I C00Z 1.431(13) . ?
C00J C00N 1.428(13) . ?
C00J C014 1.363(13) . ?
C00K C00W 1.372(13) . ?
C00K C016 1.385(14) . ?
C00L C00V 1.398(13) . ?
C00L C016 1.391(13) . ?
C00M C00X 1.406(13) . ?
C00N C019 1.429(14) . ?
C00O C00S 1.434(13) . ?
C00O C00Z 1.396(13) . ?
C00P H00P 0.9300 . ?
C00P C01G 1.363(17) . ?
C00Q H00Q 0.9300 . ?
C00Q C017 1.351(14) . ?
C00R C010 1.411(12) . ?
C00R C012 1.390(13) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.362(15) . ?
C00T C012 1.418(14) . ?
C00U C00V 1.376(14) . ?
C00U C00W 1.381(13) . ?
C00X H00X 0.9300 . ?
C00X C015 1.379(14) . ?
C00Y H00Y 0.9300 . ?
C00Z C01G 1.402(13) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C017 1.384(14) . ?
C014 H014 0.9300 . ?
C014 C01E 1.409(16) . ?
C015 H015 0.9300 . ?
C015 C01F 1.371(14) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01B 1.424(15) . ?
C019 C01A 1.419(15) . ?
C019 C01D 1.409(15) . ?
C01A H01A 0.9300 . ?
C01A C01B 1.360(16) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01F 1.364(14) . ?
C01D H01D 0.9300 . ?
C01D C01E 1.371(17) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?

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
O008 Fe05 N00A 87.7(3) . . ?
O008 Fe05 N00B 98.2(3) . . ?
O008 Fe05 N00D 164.9(3) . . ?
O008 Fe05 N00E 93.7(3) . . ?
N00A Fe05 N00D 77.4(3) . . ?
N00A Fe05 N00E 90.3(3) . . ?
N00B Fe05 N00A 166.1(3) . . ?
N00B Fe05 N00D 96.9(3) . . ?
N00B Fe05 N00E 76.8(3) . . ?
O00C Fe05 O008 96.5(3) . . ?
O00C Fe05 N00A 103.4(3) . . ?
O00C Fe05 N00B 88.5(3) . . ?
O00C Fe05 N00D 85.0(3) . . ?
O00C Fe05 N00E 163.2(3) . . ?
N00D Fe05 N00E 88.6(3) . . ?
C00O O008 Fe05 134.4(6) . . ?
C00I N00A Fe05 124.1(6) . . ?
C00I N00A C00J 120.9(8) . . ?
C00J N00A Fe05 115.0(6) . . ?
C00R N00B Fe05 115.5(6) . . ?
C011 N00B Fe05 123.3(6) . . ?
C011 N00B C00R 121.1(8) . . ?
C00M O00C Fe05 134.1(6) . . ?
C00N N00D Fe05 114.3(6) . . ?
C018 N00D Fe05 125.9(7) . . ?
C018 N00D C00N 119.7(9) . . ?
C010 N00E Fe05 113.6(6) . . ?
C013 N00E Fe05 127.4(7) . . ?
C013 N00E C010 118.9(8) . . ?
C00Q N00F C00Y 123.2(10) . . ?
C00Q N00F C010 118.8(9) . . ?
C010 N00F C00Y 118.0(10) . . ?
C00P C00G H00G 119.5 . . ?
C00S C00G H00G 119.5 . . ?
C00S C00G C00P 121.0(11) . . ?
C00M C00H C01C 117.1(9) . . ?
C011 C00H C00M 125.0(9) . . ?
C011 C00H C01C 117.9(9) . . ?
N00A C00I H00I 116.2 . . ?
N00A C00I C00Z 127.5(9) . . ?
C00Z C00I H00I 116.2 . . ?
N00A C00J C00N 115.1(8) . . ?
C014 C00J N00A 127.2(9) . . ?
C014 C00J C00N 117.7(9) . . ?
C00W C00K I001 121.2(8) . . ?
C00W C00K C016 117.3(9) . . ?
C016 C00K I001 121.2(7) . . ?
C00V C00L I003 121.1(7) . . ?
C016 C00L I003 122.4(7) . . ?
C016 C00L C00V 116.3(9) . . ?
O00C C00M C00H 121.2(9) . . ?
O00C C00M C00X 119.3(9) . . ?
C00X C00M C00H 119.5(9) . . ?
N00D C00N C00J 117.8(8) . . ?
N00D C00N C019 120.8(9) . . ?
C00J C00N C019 121.4(9) . . ?
O008 C00O C00S 118.0(9) . . ?
O008 C00O C00Z 123.6(9) . . ?
C00Z C00O C00S 118.4(9) . . ?
C00G C00P H00P 120.7 . . ?
C01G C00P C00G 118.6(12) . . ?
C01G C00P H00P 120.7 . . ?
N00F C00Q H00Q 120.8 . . ?
C017 C00Q N00F 118.4(10) . . ?
C017 C00Q H00Q 120.8 . . ?
C010 C00R N00B 114.8(8) . . ?
C012 C00R N00B 126.0(8) . . ?
C012 C00R C010 119.2(9) . . ?
C00G C00S C00O 120.2(10) . . ?
C00G C00S H00S 119.9 . . ?
C00O C00S H00S 119.9 . . ?
C00Y C00T H00T 118.3 . . ?
C00Y C00T C012 123.4(10) . . ?
C012 C00T H00T 118.3 . . ?
C00V C00U I002 122.8(7) . . ?
C00V C00U C00W 116.6(9) . . ?
C00W C00U I002 120.6(8) . . ?
F009 C00V C00L 118.0(9) . . ?
F009 C00V C00U 118.5(9) . . ?
C00U C00V C00L 123.4(9) . . ?
F006 C00W C00K 118.4(9) . . ?
F006 C00W C00U 117.9(9) . . ?
C00K C00W C00U 123.6(9) . . ?
C00M C00X H00X 119.8 . . ?
C015 C00X C00M 120.4(9) . . ?
C015 C00X H00X 119.8 . . ?
N00F C00Y H00Y 120.6 . . ?
C00T C00Y N00F 118.7(10) . . ?
C00T C00Y H00Y 120.6 . . ?
C00O C00Z C00I 122.7(9) . . ?
C00O C00Z C01G 118.8(10) . . ?
C01G C00Z C00I 118.4(10) . . ?
N00E C010 N00F 119.9(9) . . ?
N00E C010 C00R 118.7(8) . . ?
C00R C010 N00F 121.4(9) . . ?
N00B C011 C00H 127.4(9) . . ?
N00B C011 H011 116.3 . . ?
C00H C011 H011 116.3 . . ?
C00R C012 C00T 119.2(10) . . ?
C00R C012 H012 120.4 . . ?
C00T C012 H012 120.4 . . ?
N00E C013 H013 118.2 . . ?
N00E C013 C017 123.6(10) . . ?
C017 C013 H013 118.2 . . ?
C00J C014 H014 119.1 . . ?
C00J C014 C01E 121.8(11) . . ?
C01E C014 H014 119.1 . . ?
C00X C015 H015 119.6 . . ?
C01F C015 C00X 120.9(10) . . ?
C01F C015 H015 119.6 . . ?
F007 C016 C00K 118.7(9) . . ?
F007 C016 C00L 118.8(9) . . ?
C00K C016 C00L 122.5(9) . . ?
C00Q C017 C013 120.3(11) . . ?
C00Q C017 H017 119.8 . . ?
C013 C017 H017 119.8 . . ?
N00D C018 H018 118.3 . . ?
N00D C018 C01B 123.3(11) . . ?
C01B C018 H018 118.3 . . ?
C01A C019 C00N 116.9(10) . . ?
C01D C019 C00N 117.8(10) . . ?
C01D C019 C01A 125.3(10) . . ?
C019 C01A H01A 119.3 . . ?
C01B C01A C019 121.3(10) . . ?
C01B C01A H01A 119.3 . . ?
C018 C01B H01B 121.1 . . ?
C01A C01B C018 117.8(10) . . ?
C01A C01B H01B 121.1 . . ?
C00H C01C H01C 118.8 . . ?
C01F C01C C00H 122.5(10) . . ?
C01F C01C H01C 118.8 . . ?
C019 C01D H01D 119.8 . . ?
C01E C01D C019 120.3(10) . . ?
C01E C01D H01D 119.8 . . ?
C014 C01E H01E 119.5 . . ?
C01D C01E C014 120.9(10) . . ?
C01D C01E H01E 119.5 . . ?
C015 C01F H01F 120.3 . . ?
C01C C01F C015 119.4(11) . . ?
C01C C01F H01F 120.3 . . ?
C00P C01G C00Z 122.9(13) . . ?
C00P C01G H01G 118.6 . . ?
C00Z C01G H01G 118.6 . . ?

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
I001 C00K C00W F006 -1.7(14) . . . . ?
I001 C00K C00W C00U 177.8(8) . . . . ?
I001 C00K C016 F007 2.5(14) . . . . ?
I001 C00K C016 C00L -177.0(8) . . . . ?
I002 C00U C00V F009 -5.0(13) . . . . ?
I002 C00U C00V C00L 173.2(7) . . . . ?
I002 C00U C00W F006 2.5(13) . . . . ?
I002 C00U C00W C00K -177.1(8) . . . . ?
I003 C00L C00V F009 6.0(12) . . . . ?
I003 C00L C00V C00U -172.1(8) . . . . ?
I003 C00L C016 F007 -4.4(14) . . . . ?
I003 C00L C016 C00K 175.1(8) . . . . ?
Fe05 O008 C00O C00S 177.9(6) . . . . ?
Fe05 O008 C00O C00Z -2.1(14) . . . . ?
Fe05 N00A C00I C00Z 2.4(14) . . . . ?
Fe05 N00A C00J C00N 6.6(10) . . . . ?
Fe05 N00A C00J C014 -174.4(9) . . . . ?
Fe05 N00B C00R C010 -7.4(10) . . . . ?
Fe05 N00B C00R C012 173.5(7) . . . . ?
Fe05 N00B C011 C00H 8.0(15) . . . . ?
Fe05 O00C C00M C00H 6.2(15) . . . . ?
Fe05 O00C C00M C00X -173.6(7) . . . . ?
Fe05 N00D C00N C00J -1.3(11) . . . . ?
Fe05 N00D C00N C019 179.7(7) . . . . ?
Fe05 N00D C018 C01B 178.0(9) . . . . ?
Fe05 N00E C010 N00F -176.3(7) . . . . ?
Fe05 N00E C010 C00R 4.1(10) . . . . ?
Fe05 N00E C013 C017 174.6(8) . . . . ?
O008 C00O C00S C00G 179.7(9) . . . . ?
O008 C00O C00Z C00I 1.2(15) . . . . ?
O008 C00O C00Z C01G 178.3(10) . . . . ?
N00A C00I C00Z C00O -1.6(16) . . . . ?
N00A C00I C00Z C01G -178.7(10) . . . . ?
N00A C00J C00N N00D -3.5(13) . . . . ?
N00A C00J C00N C019 175.5(9) . . . . ?
N00A C00J C014 C01E -177.5(10) . . . . ?
N00B C00R C010 N00E 2.0(12) . . . . ?
N00B C00R C010 N00F -177.5(8) . . . . ?
N00B C00R C012 C00T 177.4(9) . . . . ?
O00C C00M C00X C015 -177.9(10) . . . . ?
N00D C00N C019 C01A 2.1(15) . . . . ?
N00D C00N C019 C01D -177.5(10) . . . . ?
N00D C018 C01B C01A 2.0(19) . . . . ?
N00E C013 C017 C00Q 1.7(17) . . . . ?
N00F C00Q C017 C013 -1.6(16) . . . . ?
C00G C00P C01G C00Z 0(2) . . . . ?
C00H C00M C00X C015 2.3(16) . . . . ?
C00H C01C C01F C015 0.1(18) . . . . ?
C00I N00A C00J C00N -174.4(8) . . . . ?
C00I N00A C00J C014 4.6(15) . . . . ?
C00I C00Z C01G C00P 179.4(11) . . . . ?
C00J N00A C00I C00Z -176.5(9) . . . . ?
C00J C00N C019 C01A -176.9(9) . . . . ?
C00J C00N C019 C01D 3.5(15) . . . . ?
C00J C014 C01E C01D 0.7(18) . . . . ?
C00M C00H C011 N00B -4.4(17) . . . . ?
C00M C00H C01C C01F 3.3(17) . . . . ?
C00M C00X C015 C01F 1.2(17) . . . . ?
C00N N00D C018 C01B -0.2(17) . . . . ?
C00N C00J C014 C01E 1.4(16) . . . . ?
C00N C019 C01A C01B -0.3(17) . . . . ?
C00N C019 C01D C01E -1.4(17) . . . . ?
C00O C00Z C01G C00P 2.2(18) . . . . ?
C00P C00G C00S C00O 2.1(17) . . . . ?
C00Q N00F C00Y C00T 179.0(11) . . . . ?
C00Q N00F C010 N00E 0.5(13) . . . . ?
C00Q N00F C010 C00R -180.0(9) . . . . ?
C00R N00B C011 C00H -175.4(9) . . . . ?
C00S C00G C00P C01G -1.8(19) . . . . ?
C00S C00O C00Z C00I -178.9(9) . . . . ?
C00S C00O C00Z C01G -1.8(14) . . . . ?
C00V C00L C016 F007 179.6(8) . . . . ?
C00V C00L C016 C00K -0.9(16) . . . . ?
C00V C00U C00W F006 179.0(9) . . . . ?
C00V C00U C00W C00K -0.6(16) . . . . ?
C00W C00K C016 F007 177.0(9) . . . . ?
C00W C00K C016 C00L -2.5(16) . . . . ?
C00W C00U C00V F009 178.6(9) . . . . ?
C00W C00U C00V C00L -3.2(15) . . . . ?
C00X C015 C01F C01C -2.4(18) . . . . ?
C00Y N00F C00Q C017 -178.8(9) . . . . ?
C00Y N00F C010 N00E 179.8(8) . . . . ?
C00Y N00F C010 C00R -0.6(13) . . . . ?
C00Y C00T C012 C00R 0.7(16) . . . . ?
C00Z C00O C00S C00G -0.2(14) . . . . ?
C010 N00E C013 C017 -0.7(15) . . . . ?
C010 N00F C00Q C017 0.5(15) . . . . ?
C010 N00F C00Y C00T -0.3(14) . . . . ?
C010 C00R C012 C00T -1.6(14) . . . . ?
C011 N00B C00R C010 175.8(8) . . . . ?
C011 N00B C00R C012 -3.3(14) . . . . ?
C011 C00H C00M O00C -3.1(16) . . . . ?
C011 C00H C00M C00X 176.7(10) . . . . ?
C011 C00H C01C C01F -177.7(11) . . . . ?
C012 C00R C010 N00E -178.9(8) . . . . ?
C012 C00R C010 N00F 1.6(13) . . . . ?
C012 C00T C00Y N00F 0.3(16) . . . . ?
C013 N00E C010 N00F -0.4(13) . . . . ?
C013 N00E C010 C00R -180.0(9) . . . . ?
C014 C00J C00N N00D 177.4(9) . . . . ?
C014 C00J C00N C019 -3.6(15) . . . . ?
C016 C00K C00W F006 -176.2(9) . . . . ?
C016 C00K C00W C00U 3.3(16) . . . . ?
C016 C00L C00V F009 -177.9(8) . . . . ?
C016 C00L C00V C00U 3.9(15) . . . . ?
C018 N00D C00N C00J 177.1(9) . . . . ?
C018 N00D C00N C019 -1.9(15) . . . . ?
C019 C01A C01B C018 -1.6(18) . . . . ?
C019 C01D C01E C014 -0.7(19) . . . . ?
C01A C019 C01D C01E 179.1(11) . . . . ?
C01C C00H C00M O00C 175.8(10) . . . . ?
C01C C00H C00M C00X -4.4(14) . . . . ?
C01C C00H C011 N00B 176.7(10) . . . . ?
C01D C019 C01A C01B 179.3(12) . . . . ?

_shelx_SHELXL_version_number     2016/4

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Feqsal250K
_database_code_depnum_ccdc_archive 'CCDC 1550127'
_audit_update_record             
;
2017-06-15 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_chemical_formula_moiety         'C6 F3 I3, C32 H22 Fe N4 O2, I'
_chemical_formula_sum            'C38 H22 F3 Fe I4 N4 O2'
_chemical_formula_weight         1187.04
_chemical_absolute_configuration ad
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C38 H22 F3 Fe I4 N4 O2'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.3692(2)
_cell_length_b                   11.5822(2)
_cell_length_c                   19.5061(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.785(2)
_cell_angle_gamma                90
_cell_volume                     1810.24(7)
_cell_formula_units_Z            2
_cell_special_details            
; 
This cell has been selected to allow structure solution in Pc space group 
and to facilitate its direct comparison with the structure of its low 
temperature phase at 100K.  
;
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    250
_cell_measurement_theta_max      26.2600
_cell_measurement_theta_min      3.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.884
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_description       'cut needle'
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1118
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 25 0.0198
1 -5 -25 0.0221
3 -4 -26 0.0274
-10 2 19 0.0771
11 -2 -16 0.0858
0 16 -8 0.0137
0 -16 8 0.0070

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0111 5.0532 25.0020 -0.0009 -0.7510 0.6587
0.9897 -5.0508 -25.0024 -0.0086 0.6769 -0.7062
2.9904 -4.0479 -26.0081 0.0423 0.5408 -0.8138
-9.9985 2.0161 19.0128 -0.0103 0.1973 0.9551
11.0007 -2.0075 -16.0105 -0.0343 -0.3526 -0.9305
-0.0084 15.9869 -8.0711 1.0259 -0.0223 -0.0075
0.0084 -15.9869 8.0711 -1.0259 0.0223 0.0075

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_temperature      250
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  37.00   1.00   30.00    --  -30.39  77.00 -60.00  100
  2  ω    -44.00  40.00   1.00   30.00    --  -30.39  57.00-120.00   84
  3  ω    -74.00 -35.00   1.00   30.00    --  -30.39-178.00  60.00   39
  4  ω    -98.00  -7.00   1.00   30.00    --  -30.39 -57.00-150.00   91
  5  ω     15.00  94.00   1.00   30.00    --   32.27  57.00-180.00   79
  6  ω      1.00 106.00   1.00   30.00    --   32.27  38.00 -30.00  105
  7  ω    -32.00  -2.00   1.00   30.00    --   32.27 133.00-160.43   30
  8  ω     35.00 112.00   1.00   30.00    --   32.27 178.00 120.00   77
  9  ω     -1.00 101.00   1.00   30.00    --   32.27  77.00   0.00  102
 10  ω      1.00  99.00   1.00   30.00    --   32.27  77.00  90.00   98
 11  ω    -25.00  77.00   1.00   30.00    --   32.27 -99.00 120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096677000
_diffrn_orient_matrix_UB_12      0.0582098000
_diffrn_orient_matrix_UB_13      -0.0117978000
_diffrn_orient_matrix_UB_21      -0.0740363000
_diffrn_orient_matrix_UB_22      -0.0150453000
_diffrn_orient_matrix_UB_23      -0.0269633000
_diffrn_orient_matrix_UB_31      -0.0475131000
_diffrn_orient_matrix_UB_32      0.0116322000
_diffrn_orient_matrix_UB_33      0.0240164000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6751
_reflns_number_total             7888
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 2907 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          ?
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury3.9 (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.26914(5) 0.00090(4) 0.23736(3) 0.03926(13) Uani 1 1 d . . . . .
I1 I 0.76230(5) 0.23900(4) 0.48966(3) 0.03987(12) Uani 1 1 d . . . . .
I2 I 0.26885(5) 0.51907(4) 0.26017(3) 0.04132(14) Uani 1 1 d . . . . .
Fe1 Fe 0.51978(12) 0.65132(7) 0.54698(5) 0.0271(2) Uani 1 1 d . . . . .
F2 F 0.1865(5) 0.2647(3) 0.2073(2) 0.0478(11) Uani 1 1 d . . . . .
F1 F 0.5844(5) 0.4478(3) 0.3929(2) 0.0496(11) Uani 1 1 d . . . . .
F3 F 0.5696(5) 0.0448(3) 0.3800(2) 0.0484(11) Uani 1 1 d . . . . .
O2 O 0.4155(5) 0.5131(4) 0.5052(2) 0.0350(11) Uani 1 1 d . . . . .
O1 O 0.3228(6) 0.7242(4) 0.5561(3) 0.0393(12) Uani 1 1 d . . . . .
N1 N 0.4913(6) 0.7439(4) 0.4516(3) 0.0259(12) Uani 1 1 d . . . . .
N4 N 0.6499(6) 0.7817(4) 0.6191(3) 0.0331(14) Uani 1 1 d . . . . .
N2 N 0.7476(6) 0.6160(4) 0.5214(3) 0.0282(12) Uani 1 1 d . . . . .
N3 N 0.6095(6) 0.5608(4) 0.6442(3) 0.0269(12) Uani 1 1 d . . . . .
C5 C 0.1165(8) 0.9234(6) 0.4136(4) 0.0417(19) Uani 1 1 d . . . . .
H5 H 0.1234 0.9496 0.3689 0.050 Uiso 1 1 calc R . . . .
C31 C 0.7377(10) 0.9740(6) 0.6555(5) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.7351 1.0527 0.6436 0.062 Uiso 1 1 calc R . . . .
C10 C 0.7523(9) 0.7458(6) 0.3244(4) 0.0393(17) Uani 1 1 d . . . . .
H10 H 0.7517 0.7759 0.2795 0.047 Uiso 1 1 calc R . . . .
C22 C 0.4781(8) 0.3770(6) 0.6011(4) 0.0334(16) Uani 1 1 d . . . . .
C18 C 0.3063(8) 0.3253(6) 0.4814(4) 0.0387(19) Uani 1 1 d . . . . .
H18 H 0.2551 0.3453 0.4333 0.046 Uiso 1 1 calc R . . . .
C14 C 1.0191(8) 0.5676(6) 0.4715(4) 0.0359(17) Uani 1 1 d . . . . .
H14 H 1.1122 0.5511 0.4554 0.043 Uiso 1 1 calc R . . . .
C28 C 0.8230(8) 0.8196(6) 0.7402(4) 0.0364(17) Uani 1 1 d . . . . .
C24 C 0.7148(8) 0.6251(6) 0.7016(3) 0.0297(15) Uani 1 1 d . . . . .
C30 C 0.8212(9) 0.9383(6) 0.7218(4) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.8787 0.9922 0.7562 0.056 Uiso 1 1 calc R . . . .
C11 C 0.8848(9) 0.6825(6) 0.3621(4) 0.0336(17) Uani 1 1 d . . . . .
H11 H 0.9750 0.6697 0.3434 0.040 Uiso 1 1 calc R . . . .
C21 C 0.4543(11) 0.2640(6) 0.6220(5) 0.049(2) Uani 1 1 d . . . . .
H21 H 0.5034 0.2422 0.6699 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5158(8) 0.3508(5) 0.3601(4) 0.0351(17) Uani 1 1 d . . . . .
C13 C 0.7530(7) 0.6575(5) 0.4563(3) 0.0234(13) Uani 1 1 d . . . . .
C29 C 0.7302(8) 0.7442(5) 0.6863(3) 0.0295(15) Uani 1 1 d . . . . .
C20 C 0.3619(10) 0.1840(7) 0.5750(5) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.3487 0.1086 0.5902 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3176(8) 0.2592(6) 0.2658(4) 0.0326(15) Uani 1 1 d . . . . .
C15 C 1.0115(9) 0.5258(6) 0.5348(4) 0.0386(18) Uani 1 1 d . . . . .
H15 H 1.0981 0.4792 0.5627 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8879(8) 0.6360(5) 0.4291(3) 0.0282(15) Uani 1 1 d . . . . .
C23 C 0.5760(8) 0.4531(6) 0.6532(4) 0.0332(16) Uani 1 1 d . . . . .
H23 H 0.6220 0.4225 0.6994 0.040 Uiso 1 1 calc R . . . .
C33 C 0.5801(8) 0.2461(5) 0.3902(3) 0.0312(15) Uani 1 1 d . . . . .
C6 C 0.2365(8) 0.8436(6) 0.4526(4) 0.0300(16) Uani 1 1 d . . . . .
C35 C 0.3825(8) 0.3606(5) 0.2994(4) 0.0320(16) Uani 1 1 d . . . . .
C17 C 0.4016(8) 0.4083(6) 0.5291(4) 0.0294(15) Uani 1 1 d . . . . .
C37 C 0.3796(8) 0.1515(6) 0.2903(4) 0.0342(16) Uani 1 1 d . . . . .
C3 C -0.0182(9) 0.9254(6) 0.5050(4) 0.0414(18) Uani 1 1 d . . . . .
H3 H -0.1029 0.9539 0.5233 0.050 Uiso 1 1 calc R . . . .
C1 C 0.2209(8) 0.8033(5) 0.5184(4) 0.0281(15) Uani 1 1 d . . . . .
C25 C 0.8021(9) 0.5850(6) 0.7673(4) 0.0413(18) Uani 1 1 d . . . . .
H25 H 0.7972 0.5061 0.7777 0.050 Uiso 1 1 calc R . . . .
C38 C 0.5102(8) 0.1487(5) 0.3533(4) 0.0323(16) Uani 1 1 d . . . . .
C32 C 0.6547(9) 0.8927(6) 0.6047(4) 0.0438(19) Uani 1 1 d . . . . .
H32 H 0.5998 0.9183 0.5581 0.053 Uiso 1 1 calc R . . . .
C16 C 0.8753(8) 0.5521(6) 0.5584(4) 0.0338(16) Uani 1 1 d . . . . .
H16 H 0.8728 0.5231 0.6031 0.041 Uiso 1 1 calc R . . . .
C27 C 0.9103(9) 0.7726(7) 0.8074(4) 0.0454(19) Uani 1 1 d . . . . .
H27 H 0.9760 0.8207 0.8434 0.054 Uiso 1 1 calc R . . . .
C8 C 0.6163(7) 0.7246(5) 0.4168(3) 0.0266(14) Uani 1 1 d . . . . .
C4 C -0.0089(9) 0.9633(6) 0.4389(4) 0.0426(19) Uani 1 1 d . . . . .
H4 H -0.0880 1.0158 0.4119 0.051 Uiso 1 1 calc R . . . .
C19 C 0.2883(10) 0.2170(7) 0.5044(5) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.2245 0.1630 0.4719 0.060 Uiso 1 1 calc R . . . .
C26 C 0.8994(9) 0.6593(8) 0.8199(4) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.9582 0.6291 0.8648 0.061 Uiso 1 1 calc R . . . .
C2 C 0.0934(8) 0.8473(6) 0.5440(4) 0.0353(16) Uani 1 1 d . . . . .
H2 H 0.0846 0.8228 0.5887 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6160(9) 0.7673(5) 0.3509(4) 0.0344(16) Uani 1 1 d . . . . .
H9 H 0.5248 0.8108 0.3238 0.041 Uiso 1 1 calc R . . . .
C7 C 0.3656(8) 0.8108(5) 0.4232(3) 0.0325(16) Uani 1 1 d . . . . .
H7 H 0.3595 0.8410 0.3778 0.039 Uiso 1 1 calc R . . . .
I4 I 0.01682(6) 0.24926(4) 0.67923(3) 0.04377(13) 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
I3 C37 2.100(6) . ?
I1 C33 2.095(6) . ?
I2 C35 2.107(6) . ?
Fe1 O2 1.892(4) . ?
Fe1 O1 1.906(5) . ?
Fe1 N1 2.101(5) . ?
Fe1 N4 2.135(6) . ?
Fe1 N2 2.145(5) . ?
Fe1 N3 2.107(5) . ?
F2 C36 1.337(7) . ?
F1 C34 1.338(7) . ?
F3 C38 1.348(7) . ?
O2 C17 1.317(7) . ?
O1 C1 1.322(8) . ?
N1 C8 1.418(8) . ?
N1 C7 1.295(8) . ?
N4 C29 1.360(8) . ?
N4 C32 1.319(8) . ?
N2 C13 1.371(7) . ?
N2 C16 1.329(8) . ?
N3 C24 1.419(8) . ?
N3 C23 1.302(8) . ?
C5 H5 0.9400 . ?
C5 C6 1.414(9) . ?
C5 C4 1.364(9) . ?
C31 H31 0.9400 . ?
C31 C30 1.345(11) . ?
C31 C32 1.399(10) . ?
C10 H10 0.9400 . ?
C10 C11 1.355(9) . ?
C10 C9 1.405(9) . ?
C22 C21 1.401(9) . ?
C22 C23 1.415(9) . ?
C22 C17 1.412(9) . ?
C18 H18 0.9400 . ?
C18 C17 1.414(9) . ?
C18 C19 1.355(10) . ?
C14 H14 0.9400 . ?
C14 C15 1.346(9) . ?
C14 C12 1.412(9) . ?
C28 C30 1.420(10) . ?
C28 C29 1.413(9) . ?
C28 C27 1.413(10) . ?
C24 C29 1.424(8) . ?
C24 C25 1.361(9) . ?
C30 H30 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.406(9) . ?
C21 H21 0.9400 . ?
C21 C20 1.374(11) . ?
C34 C33 1.386(8) . ?
C34 C35 1.377(9) . ?
C13 C12 1.403(8) . ?
C13 C8 1.413(8) . ?
C20 H20 0.9400 . ?
C20 C19 1.389(11) . ?
C36 C35 1.378(8) . ?
C36 C37 1.382(9) . ?
C15 H15 0.9400 . ?
C15 C16 1.381(9) . ?
C23 H23 0.9400 . ?
C33 C38 1.374(8) . ?
C6 C1 1.407(9) . ?
C6 C7 1.414(9) . ?
C37 C38 1.390(9) . ?
C3 H3 0.9400 . ?
C3 C4 1.385(10) . ?
C3 C2 1.363(9) . ?
C1 C2 1.399(9) . ?
C25 H25 0.9400 . ?
C25 C26 1.405(10) . ?
C32 H32 0.9400 . ?
C16 H16 0.9400 . ?
C27 H27 0.9400 . ?
C27 C26 1.342(11) . ?
C8 C9 1.376(9) . ?
C4 H4 0.9400 . ?
C19 H19 0.9400 . ?
C26 H26 0.9400 . ?
C2 H2 0.9400 . ?
C9 H9 0.9400 . ?
C7 H7 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 96.4(2) . . ?
O2 Fe1 N1 97.47(19) . . ?
O2 Fe1 N4 165.1(2) . . ?
O2 Fe1 N2 94.0(2) . . ?
O2 Fe1 N3 88.10(19) . . ?
O1 Fe1 N1 88.70(19) . . ?
O1 Fe1 N4 85.1(2) . . ?
O1 Fe1 N2 163.2(2) . . ?
O1 Fe1 N3 103.24(19) . . ?
N1 Fe1 N4 97.4(2) . . ?
N1 Fe1 N2 76.8(2) . . ?
N1 Fe1 N3 166.2(2) . . ?
N4 Fe1 N2 88.3(2) . . ?
N3 Fe1 N4 77.1(2) . . ?
N3 Fe1 N2 90.25(19) . . ?
C17 O2 Fe1 134.8(4) . . ?
C1 O1 Fe1 133.7(4) . . ?
C8 N1 Fe1 115.6(4) . . ?
C7 N1 Fe1 123.7(4) . . ?
C7 N1 C8 120.7(5) . . ?
C29 N4 Fe1 115.2(4) . . ?
C32 N4 Fe1 126.1(5) . . ?
C32 N4 C29 118.7(6) . . ?
C13 N2 Fe1 114.7(4) . . ?
C16 N2 Fe1 127.6(5) . . ?
C16 N2 C13 117.5(5) . . ?
C24 N3 Fe1 115.3(4) . . ?
C23 N3 Fe1 124.3(5) . . ?
C23 N3 C24 120.4(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(7) . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(7) . . ?
C32 C31 H31 120.4 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.3(7) . . ?
C9 C10 H10 119.3 . . ?
C21 C22 C23 118.3(7) . . ?
C21 C22 C17 117.9(7) . . ?
C17 C22 C23 123.8(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C12 120.4(6) . . ?
C12 C14 H14 119.8 . . ?
C29 C28 C30 116.6(7) . . ?
C27 C28 C30 124.9(7) . . ?
C27 C28 C29 118.5(6) . . ?
N3 C24 C29 114.6(6) . . ?
C25 C24 N3 127.3(6) . . ?
C25 C24 C29 118.1(6) . . ?
C31 C30 C28 120.3(7) . . ?
C31 C30 H30 119.8 . . ?
C28 C30 H30 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C22 C21 H21 118.8 . . ?
C20 C21 C22 122.3(8) . . ?
C20 C21 H21 118.8 . . ?
F1 C34 C33 118.2(6) . . ?
F1 C34 C35 118.1(6) . . ?
C35 C34 C33 123.7(6) . . ?
N2 C13 C12 122.3(6) . . ?
N2 C13 C8 117.4(5) . . ?
C12 C13 C8 120.3(6) . . ?
N4 C29 C28 122.1(6) . . ?
N4 C29 C24 117.4(6) . . ?
C28 C29 C24 120.4(6) . . ?
C21 C20 H20 120.7 . . ?
C21 C20 C19 118.6(8) . . ?
C19 C20 H20 120.7 . . ?
F2 C36 C35 118.6(6) . . ?
F2 C36 C37 118.2(6) . . ?
C35 C36 C37 123.2(6) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(7) . . ?
C16 C15 H15 120.4 . . ?
C11 C12 C14 124.2(6) . . ?
C13 C12 C14 116.9(6) . . ?
C13 C12 C11 118.9(6) . . ?
N3 C23 C22 127.1(6) . . ?
N3 C23 H23 116.4 . . ?
C22 C23 H23 116.4 . . ?
C34 C33 I1 121.1(5) . . ?
C38 C33 I1 122.6(5) . . ?
C38 C33 C34 116.2(6) . . ?
C5 C6 C7 117.7(6) . . ?
C1 C6 C5 118.0(6) . . ?
C1 C6 C7 124.3(6) . . ?
C34 C35 I2 123.6(5) . . ?
C34 C35 C36 116.7(6) . . ?
C36 C35 I2 119.7(5) . . ?
O2 C17 C22 121.9(6) . . ?
O2 C17 C18 118.9(6) . . ?
C22 C17 C18 119.2(6) . . ?
C36 C37 I3 120.8(5) . . ?
C36 C37 C38 116.6(6) . . ?
C38 C37 I3 122.5(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(7) . . ?
O1 C1 C6 121.6(6) . . ?
O1 C1 C2 119.3(6) . . ?
C2 C1 C6 119.1(6) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(7) . . ?
C26 C25 H25 119.4 . . ?
F3 C38 C33 118.5(6) . . ?
F3 C38 C37 118.1(6) . . ?
C33 C38 C37 123.4(6) . . ?
N4 C32 C31 123.0(7) . . ?
N4 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N2 C16 C15 123.7(6) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.1(7) . . ?
C26 C27 H27 120.0 . . ?
C13 C8 N1 114.7(5) . . ?
C9 C8 N1 125.9(6) . . ?
C9 C8 C13 119.3(6) . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C18 C19 C20 121.6(7) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.3 . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
N1 C7 C6 127.5(6) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?

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
I3 C37 C38 F3 1.6(9) . . . . ?
I3 C37 C38 C33 -177.5(5) . . . . ?
I1 C33 C38 F3 -4.7(9) . . . . ?
I1 C33 C38 C37 174.5(5) . . . . ?
Fe1 O2 C17 C22 -1.8(9) . . . . ?
Fe1 O2 C17 C18 177.8(4) . . . . ?
Fe1 O1 C1 C6 6.8(10) . . . . ?
Fe1 O1 C1 C2 -173.7(5) . . . . ?
Fe1 N1 C8 C13 -7.8(6) . . . . ?
Fe1 N1 C8 C9 173.9(5) . . . . ?
Fe1 N1 C7 C6 6.9(9) . . . . ?
Fe1 N4 C29 C28 179.5(5) . . . . ?
Fe1 N4 C29 C24 -1.8(7) . . . . ?
Fe1 N4 C32 C31 177.5(5) . . . . ?
Fe1 N2 C13 C12 -175.9(4) . . . . ?
Fe1 N2 C13 C8 4.5(7) . . . . ?
Fe1 N2 C16 C15 174.3(5) . . . . ?
Fe1 N3 C24 C29 5.8(7) . . . . ?
Fe1 N3 C24 C25 -173.0(6) . . . . ?
Fe1 N3 C23 C22 1.0(9) . . . . ?
F2 C36 C35 I2 2.2(9) . . . . ?
F2 C36 C35 C34 179.0(6) . . . . ?
F2 C36 C37 I3 -0.5(9) . . . . ?
F2 C36 C37 C38 -176.7(6) . . . . ?
F1 C34 C33 I1 6.4(8) . . . . ?
F1 C34 C33 C38 -177.6(6) . . . . ?
F1 C34 C35 I2 -5.1(9) . . . . ?
F1 C34 C35 C36 178.2(6) . . . . ?
O1 Fe1 O2 C17 -100.5(6) . . . . ?
O1 C1 C2 C3 -177.3(6) . . . . ?
N1 Fe1 O2 C17 169.9(6) . . . . ?
N1 C8 C9 C10 177.0(6) . . . . ?
N4 Fe1 O2 C17 -5.4(11) . . . . ?
N2 Fe1 O2 C17 92.7(6) . . . . ?
N2 C13 C12 C14 0.8(8) . . . . ?
N2 C13 C12 C11 -179.4(5) . . . . ?
N2 C13 C8 N1 2.0(8) . . . . ?
N2 C13 C8 C9 -179.5(5) . . . . ?
N3 Fe1 O2 C17 2.6(6) . . . . ?
N3 C24 C29 N4 -2.6(8) . . . . ?
N3 C24 C29 C28 176.1(5) . . . . ?
N3 C24 C25 C26 -178.7(6) . . . . ?
C5 C6 C1 O1 176.4(6) . . . . ?
C5 C6 C1 C2 -3.0(10) . . . . ?
C5 C6 C7 N1 176.4(7) . . . . ?
C10 C11 C12 C14 178.9(7) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C22 C21 C20 C19 -0.6(13) . . . . ?
C14 C15 C16 N2 0.9(10) . . . . ?
C28 C27 C26 C25 -0.1(12) . . . . ?
C24 N3 C23 C22 -178.0(6) . . . . ?
C24 C25 C26 C27 -0.1(11) . . . . ?
C30 C31 C32 N4 2.1(12) . . . . ?
C30 C28 C29 N4 3.2(9) . . . . ?
C30 C28 C29 C24 -175.4(6) . . . . ?
C30 C28 C27 C26 178.0(7) . . . . ?
C11 C10 C9 C8 0.6(10) . . . . ?
C21 C22 C23 N3 -178.8(7) . . . . ?
C21 C22 C17 O2 179.0(6) . . . . ?
C21 C22 C17 C18 -0.5(9) . . . . ?
C21 C20 C19 C18 0.2(12) . . . . ?
C34 C33 C38 F3 179.4(6) . . . . ?
C34 C33 C38 C37 -1.5(10) . . . . ?
C13 N2 C16 C15 0.1(9) . . . . ?
C13 C8 C9 C10 -1.3(9) . . . . ?
C29 N4 C32 C31 -0.5(10) . . . . ?
C29 C28 C30 C31 -1.6(10) . . . . ?
C29 C28 C27 C26 -2.3(10) . . . . ?
C29 C24 C25 C26 2.6(10) . . . . ?
C36 C37 C38 F3 177.7(6) . . . . ?
C36 C37 C38 C33 -1.4(10) . . . . ?
C15 C14 C12 C11 -179.6(6) . . . . ?
C15 C14 C12 C13 0.2(9) . . . . ?
C12 C14 C15 C16 -1.0(10) . . . . ?
C12 C13 C8 N1 -177.6(5) . . . . ?
C12 C13 C8 C9 0.9(9) . . . . ?
C23 N3 C24 C29 -175.1(6) . . . . ?
C23 N3 C24 C25 6.1(10) . . . . ?
C23 C22 C21 C20 -179.6(7) . . . . ?
C23 C22 C17 O2 -0.5(10) . . . . ?
C23 C22 C17 C18 179.9(6) . . . . ?
C33 C34 C35 I2 173.2(5) . . . . ?
C33 C34 C35 C36 -3.4(10) . . . . ?
C6 C5 C4 C3 0.6(11) . . . . ?
C6 C1 C2 C3 2.2(10) . . . . ?
C35 C34 C33 I1 -172.0(5) . . . . ?
C35 C34 C33 C38 4.1(10) . . . . ?
C35 C36 C37 I3 178.3(5) . . . . ?
C35 C36 C37 C38 2.2(10) . . . . ?
C17 C22 C21 C20 0.8(11) . . . . ?
C17 C22 C23 N3 0.7(11) . . . . ?
C17 C18 C19 C20 0.0(11) . . . . ?
C37 C36 C35 I2 -176.7(5) . . . . ?
C37 C36 C35 C34 0.2(10) . . . . ?
C1 C6 C7 N1 -2.8(11) . . . . ?
C25 C24 C29 N4 176.3(6) . . . . ?
C25 C24 C29 C28 -5.0(9) . . . . ?
C32 N4 C29 C28 -2.3(9) . . . . ?
C32 N4 C29 C24 176.4(6) . . . . ?
C32 C31 C30 C28 -0.9(12) . . . . ?
C16 N2 C13 C12 -0.9(8) . . . . ?
C16 N2 C13 C8 179.5(5) . . . . ?
C27 C28 C30 C31 178.2(7) . . . . ?
C27 C28 C29 N4 -176.5(6) . . . . ?
C27 C28 C29 C24 4.9(9) . . . . ?
C8 N1 C7 C6 -176.2(6) . . . . ?
C8 C13 C12 C14 -179.6(6) . . . . ?
C8 C13 C12 C11 0.1(8) . . . . ?
C4 C5 C6 C1 1.7(11) . . . . ?
C4 C5 C6 C7 -177.6(7) . . . . ?
C4 C3 C2 C1 0.1(11) . . . . ?
C19 C18 C17 O2 -179.4(6) . . . . ?
C19 C18 C17 C22 0.1(10) . . . . ?
C2 C3 C4 C5 -1.5(11) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C7 N1 C8 C13 175.1(5) . . . . ?
C7 N1 C8 C9 -3.3(9) . . . . ?
C7 C6 C1 O1 -4.3(10) . . . . ?
C7 C6 C1 C2 176.2(6) . . . . ?


####################################################################### 
# 
# 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_Feqsal100K
_database_code_depnum_ccdc_archive 'CCDC 1550128'
_audit_update_record             
;
2017-06-15 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_chemical_formula_moiety         'C6 F3 I3, I, C32 H22 Fe N4 O2'
_chemical_formula_sum            'C38 H22 F3 Fe I4 N4 O2'
_chemical_formula_weight         1187.04
_chemical_absolute_configuration ad
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C38 H22 F3 Fe I4 N4 O2'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.7237(2)
_cell_length_b                   22.9833(2)
_cell_length_c                   19.4485(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.4840(10)
_cell_angle_gamma                90
_cell_volume                     7129.98(13)
_cell_formula_units_Z            8
_cell_special_details            
; 
In comparison with data of the high temperature phase at 250K (a =8.3692(2)A, 
b=11.5822(2)A, c=19.5061(5)A, beta=106.785(2)°), weak satellites reflections 
have appeared at Q-vector (1/2,1/2,0). 
Therefore the double cell has been selected for final processing of the data at 100K.  
;
_cell_measurement_reflns_used    13592
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.9350
_cell_measurement_theta_min      3.3200
_exptl_absorpt_coefficient_mu    3.945
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_description       'cut needle'
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_F_000             4472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 25 0.0198
2 -10 -25 0.0221
22 -4 -16 0.0858
0 32 -8 0.0137
0 -32 8 0.0070
-20 4 19 0.0771
6 -8 -26 0.0274

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0368 9.7970 24.9141 -0.0009 -0.7510 0.6587
2.0335 -9.8129 -24.9346 -0.0086 0.6769 -0.7062
21.9956 -4.0630 -16.1652 -0.0343 -0.3526 -0.9305
0.1314 31.7974 -7.8945 1.0259 -0.0223 -0.0075
-0.1314 -31.7974 7.8945 -1.0259 0.0223 0.0075
-20.0074 4.0319 19.1318 -0.0103 0.1973 0.9551
6.0366 -7.8548 -25.9668 0.0423 0.5408 -0.8138

_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60010
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00 101.00   1.00   25.00    --   32.27  57.00   0.00   91
  2  ω      9.00 103.00   1.00   25.00    --   32.27  57.00  90.00   94
  3  ω    -28.00   2.00   1.00   25.00    --   32.27 125.00-132.09   30
  4  ω     10.00 103.00   1.00   25.00    --   32.27  57.00 -60.00   93
  5  ω    -29.00   1.00   1.00   25.00    --   32.27 128.00  22.02   30
  6  ω      1.00  69.00   1.00   25.00    --   32.27  38.00 -90.00   68
  7  ω    -23.00  73.00   1.00   25.00    --   32.27 -99.00-180.00   96
  8  ω    -22.00  74.00   1.00   25.00    --   32.27 -99.00 -30.00   96
  9  ω    -39.00  48.00   1.00   25.00    --   32.27 -77.00  90.00   87
 10  ω    -38.00  53.00   1.00   25.00    --   32.27 -57.00   0.00   91
 11  ω      6.00 103.00   1.00   25.00    --   32.27  68.00 133.00   97
 12  ω    -36.00  45.00   1.00   25.00    --   32.27 -57.00-150.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046585000
_diffrn_orient_matrix_UB_12      0.0294013000
_diffrn_orient_matrix_UB_13      -0.0116056000
_diffrn_orient_matrix_UB_21      -0.0374579000
_diffrn_orient_matrix_UB_22      -0.0073279000
_diffrn_orient_matrix_UB_23      -0.0273167000
_diffrn_orient_matrix_UB_31      -0.0235101000
_diffrn_orient_matrix_UB_32      0.0058468000
_diffrn_orient_matrix_UB_33      0.0241055000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                12446
_reflns_number_total             15538
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 5066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15538
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0452
_refine_special_details          
;
ISOR restrain on ADP parameters of C68, C60, C61, C13, N2.
OMIT function has been applied for inaccurately measured reflection 2 2 -1.
;
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury3.9 (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.38081(3) 0.49793(3) 0.49697(3) 0.01575(19) Uani 1 1 d . . . . .
I3 I 0.38355(4) 0.75939(3) 0.52356(3) 0.01644(18) Uani 1 1 d . . . . .
I2 I 0.62909(4) 0.61558(3) 0.75476(4) 0.01615(15) Uani 1 1 d . . . . .
F2 F 0.5449(3) 0.7219(2) 0.6564(3) 0.0195(13) Uani 1 1 d . . . . .
F3 F 0.3408(3) 0.6317(3) 0.4675(3) 0.0210(13) Uani 1 1 d . . . . .
F1 F 0.5329(3) 0.5185(2) 0.6410(3) 0.0203(12) Uani 1 1 d . . . . .
C69 C 0.4415(5) 0.6789(4) 0.5603(5) 0.015(2) Uani 1 1 d . . . . .
C65 C 0.4377(5) 0.5735(4) 0.5502(5) 0.016(2) Uani 1 1 d . . . . .
C70 C 0.4075(6) 0.6281(4) 0.5260(4) 0.013(2) Uani 1 1 d . . . . .
C66 C 0.5030(5) 0.5711(4) 0.6144(5) 0.012(2) Uani 1 1 d . . . . .
C67 C 0.5404(5) 0.6202(4) 0.6530(4) 0.0118(19) Uani 1 1 d . . . . .
C68 C 0.5086(5) 0.6733(4) 0.6223(4) 0.013(2) Uani 1 1 d . U . . .
I5 I 0.87402(3) 0.49740(3) 0.51335(3) 0.0148(2) Uani 1 1 d . . . . .
I7 I 0.88174(4) 0.75879(3) 0.53042(3) 0.01584(17) Uani 1 1 d . . . . .
I6 I 1.13459(4) 0.61952(3) 0.76151(4) 0.01541(16) Uani 1 1 d . . . . .
F4 F 1.0312(3) 0.5196(2) 0.6559(3) 0.0205(13) Uani 1 1 d . . . . .
F5 F 1.0472(3) 0.7236(2) 0.6605(3) 0.0196(13) Uani 1 1 d . . . . .
F6 F 0.8319(3) 0.6306(2) 0.4851(3) 0.0184(12) Uani 1 1 d . . . . .
C71 C 0.9323(5) 0.5730(4) 0.5661(4) 0.013(2) Uani 1 1 d . . . . .
C75 C 0.9382(6) 0.6792(4) 0.5719(4) 0.016(2) Uani 1 1 d . . . . .
C73 C 1.0405(5) 0.6215(4) 0.6620(4) 0.015(2) Uani 1 1 d . . . . .
C76 C 0.9011(5) 0.6281(4) 0.5416(4) 0.013(2) Uani 1 1 d . . . . .
C74 C 1.0086(5) 0.6742(4) 0.6308(4) 0.0114(19) Uani 1 1 d . . . . .
C72 C 1.0010(5) 0.5720(4) 0.6275(4) 0.014(2) Uani 1 1 d . . . . .
I8 I 0.75365(4) 0.37553(3) 0.44451(3) 0.01681(15) Uani 1 1 d . . . . .
I4 I 0.25558(4) 0.37288(3) 0.44868(3) 0.01622(14) Uani 1 1 d . . . . .
Fe2 Fe 0.51782(8) 0.17376(6) 0.31324(6) 0.0107(3) Uani 1 1 d . . . . .
O3 O 0.4609(4) 0.2367(3) 0.2599(3) 0.0126(14) Uani 1 1 d . . . . .
O4 O 0.4232(3) 0.1448(3) 0.3342(3) 0.0119(14) Uani 1 1 d . . . . .
N7 N 0.4955(4) 0.1326(3) 0.2220(4) 0.0106(16) Uani 1 1 d . . . . .
N8 N 0.6230(4) 0.1961(3) 0.2923(4) 0.0109(16) Uani 1 1 d . . . . .
N6 N 0.5770(4) 0.1090(4) 0.3734(4) 0.0129(17) Uani 1 1 d . . . . .
N5 N 0.5491(4) 0.2161(3) 0.4038(4) 0.0121(17) Uani 1 1 d . . . . .
C41 C 0.6417(6) 0.2021(5) 0.5309(5) 0.018(2) Uani 1 1 d . . . . .
H41 H 0.6353 0.2413 0.5440 0.021 Uiso 1 1 calc R . . . .
C59 C 0.6938(6) 0.1629(4) 0.1342(5) 0.013(2) Uani 1 1 d . . . . .
H59 H 0.7393 0.1699 0.1155 0.016 Uiso 1 1 calc R . . . .
C44 C 0.6595(5) 0.0854(4) 0.4961(5) 0.015(2) Uani 1 1 d . . . . .
C35 C 0.3826(6) 0.3813(5) 0.2543(5) 0.017(2) Uani 1 1 d . . . . .
H35 H 0.3500 0.4072 0.2189 0.020 Uiso 1 1 calc R . . . .
C51 C 0.2475(6) 0.0465(4) 0.2865(5) 0.019(2) Uani 1 1 d . . . . .
H51 H 0.2075 0.0321 0.3081 0.023 Uiso 1 1 calc R . . . .
C54 C 0.3657(6) 0.0877(4) 0.2245(5) 0.013(2) Uani 1 1 d . . . . .
C64 C 0.6851(6) 0.2286(4) 0.3298(5) 0.015(2) Uani 1 1 d . . . . .
H64 H 0.6831 0.2429 0.3751 0.018 Uiso 1 1 calc R . . . .
C37 C 0.4573(5) 0.3619(4) 0.3759(5) 0.017(2) Uani 1 1 d . . . . .
H37 H 0.4767 0.3735 0.4249 0.021 Uiso 1 1 calc R . . . .
C43 C 0.7000(6) 0.1065(4) 0.5663(5) 0.017(2) Uani 1 1 d . . . . .
H43 H 0.7332 0.0812 0.6023 0.020 Uiso 1 1 calc R . . . .
C36 C 0.4116(6) 0.4001(5) 0.3261(5) 0.021(2) Uani 1 1 d . . . . .
H36 H 0.3997 0.4382 0.3394 0.026 Uiso 1 1 calc R . . . .
C50 C 0.3081(5) 0.0830(4) 0.3242(5) 0.015(2) Uani 1 1 d . . . . .
H50 H 0.3100 0.0933 0.3719 0.018 Uiso 1 1 calc R . . . .
C55 C 0.4279(5) 0.1032(4) 0.1916(4) 0.013(2) Uani 1 1 d . . . . .
H55 H 0.4193 0.0910 0.1432 0.016 Uiso 1 1 calc R . . . .
C61 C 0.6267(5) 0.1756(4) 0.2267(4) 0.0100(19) Uani 1 1 d . U . . .
C48 C 0.5799(5) 0.0533(4) 0.3557(5) 0.014(2) Uani 1 1 d . . . . .
H48 H 0.5543 0.0419 0.3071 0.017 Uiso 1 1 calc R . . . .
C63 C 0.7537(6) 0.2435(4) 0.3075(5) 0.016(2) Uani 1 1 d . . . . .
H63 H 0.7963 0.2681 0.3366 0.019 Uiso 1 1 calc R . . . .
C52 C 0.2424(5) 0.0295(4) 0.2165(5) 0.019(2) Uani 1 1 d . . . . .
H52 H 0.1986 0.0047 0.1897 0.023 Uiso 1 1 calc R . . . .
C56 C 0.5587(5) 0.1411(4) 0.1870(4) 0.0104(19) Uani 1 1 d . . . . .
C62 C 0.7599(6) 0.2227(4) 0.2434(5) 0.016(2) Uani 1 1 d . . . . .
H62 H 0.8070 0.2320 0.2278 0.019 Uiso 1 1 calc R . . . .
C57 C 0.5606(5) 0.1183(4) 0.1217(4) 0.014(2) Uani 1 1 d . . . . .
H57 H 0.5157 0.0947 0.0943 0.017 Uiso 1 1 calc R . . . .
C58 C 0.6284(6) 0.1298(4) 0.0962(5) 0.017(2) Uani 1 1 d . . . . .
H58 H 0.6288 0.1140 0.0511 0.020 Uiso 1 1 calc R . . . .
C45 C 0.6142(5) 0.1253(4) 0.4446(4) 0.011(2) Uani 1 1 d . . . . .
C39 C 0.5265(5) 0.2690(4) 0.4126(4) 0.0094(19) Uani 1 1 d . . . . .
H39 H 0.5447 0.2845 0.4601 0.011 Uiso 1 1 calc R . . . .
C38 C 0.4770(5) 0.3055(4) 0.3573(4) 0.015(2) Uani 1 1 d . . . . .
C47 C 0.6190(5) 0.0114(5) 0.4058(5) 0.019(2) Uani 1 1 d . . . . .
H47 H 0.6175 -0.0283 0.3915 0.023 Uiso 1 1 calc R . . . .
C60 C 0.6951(5) 0.1871(4) 0.2010(4) 0.0116(19) Uani 1 1 d . U . . .
C46 C 0.6597(5) 0.0265(4) 0.4756(5) 0.015(2) Uani 1 1 d . . . . .
H46 H 0.6877 -0.0021 0.5096 0.017 Uiso 1 1 calc R . . . .
C49 C 0.3686(5) 0.1061(4) 0.2948(4) 0.012(2) Uani 1 1 d . . . . .
C42 C 0.6910(6) 0.1640(5) 0.5819(5) 0.019(2) Uani 1 1 d . . . . .
H42 H 0.7191 0.1781 0.6289 0.023 Uiso 1 1 calc R . . . .
C53 C 0.3025(5) 0.0495(4) 0.1873(5) 0.016(2) Uani 1 1 d . . . . .
H53 H 0.3011 0.0371 0.1404 0.019 Uiso 1 1 calc R . . . .
C40 C 0.6019(5) 0.1835(4) 0.4612(4) 0.0097(19) Uani 1 1 d . . . . .
C33 C 0.4477(5) 0.2881(4) 0.2841(4) 0.0100(19) Uani 1 1 d . . . . .
C34 C 0.3992(5) 0.3280(4) 0.2336(5) 0.014(2) Uani 1 1 d . . . . .
H34 H 0.3780 0.3171 0.1843 0.017 Uiso 1 1 calc R . . . .
Fe1 Fe 0.50826(8) 0.67525(6) 0.31037(7) 0.0117(3) Uani 1 1 d . . . . .
O1 O 0.4059(4) 0.6409(3) 0.3153(3) 0.0159(15) Uani 1 1 d . . . . .
O2 O 0.4603(4) 0.7473(3) 0.2707(3) 0.0157(15) Uani 1 1 d . . . . .
N4 N 0.5691(4) 0.6070(3) 0.3832(4) 0.0121(16) Uani 1 1 d . . . . .
N2 N 0.6244(4) 0.6909(3) 0.2863(4) 0.0120(17) Uani 1 1 d . U . . .
N3 N 0.5565(4) 0.7190(3) 0.4104(4) 0.0097(16) Uani 1 1 d . . . . .
N1 N 0.4922(4) 0.6284(3) 0.2137(4) 0.0107(16) Uani 1 1 d . . . . .
C16 C 0.6892(5) 0.7220(4) 0.3239(5) 0.014(2) Uani 1 1 d . . . . .
H16 H 0.6888 0.7363 0.3696 0.016 Uiso 1 1 calc R . . . .
C32 C 0.5661(5) 0.5507(4) 0.3685(5) 0.017(2) Uani 1 1 d . . . . .
H32 H 0.5368 0.5386 0.3209 0.021 Uiso 1 1 calc R . . . .
C7 C 0.4307(6) 0.5936(4) 0.1849(5) 0.014(2) Uani 1 1 d . . . . .
H7 H 0.4286 0.5775 0.1394 0.017 Uiso 1 1 calc R . . . .
C1 C 0.3576(6) 0.6001(4) 0.2799(5) 0.013(2) Uani 1 1 d . . . . .
C6 C 0.3652(5) 0.5764(4) 0.2144(5) 0.013(2) Uani 1 1 d . . . . .
C14 C 0.7591(6) 0.7159(4) 0.2340(5) 0.016(2) Uani 1 1 d . . . . .
H14 H 0.8049 0.7250 0.2166 0.019 Uiso 1 1 calc R . . . .
C28 C 0.6530(5) 0.5848(4) 0.5055(5) 0.015(2) Uani 1 1 d . . . . .
C18 C 0.4043(6) 0.8419(4) 0.2511(5) 0.017(2) Uani 1 1 d . . . . .
H18 H 0.3781 0.8331 0.2018 0.021 Uiso 1 1 calc R . . . .
C19 C 0.3946(5) 0.8967(5) 0.2767(5) 0.016(2) Uani 1 1 d . . . . .
H19 H 0.3623 0.9251 0.2448 0.019 Uiso 1 1 calc R . . . .
C22 C 0.4907(5) 0.8132(4) 0.3707(5) 0.014(2) Uani 1 1 d . . . . .
C21 C 0.4783(6) 0.8693(5) 0.3944(5) 0.020(2) Uani 1 1 d . . . . .
H21 H 0.5031 0.8790 0.4437 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3067(6) 0.5357(4) 0.1758(5) 0.018(2) Uani 1 1 d . . . . .
H5 H 0.3111 0.5213 0.1312 0.021 Uiso 1 1 calc R . . . .
C9 C 0.5515(5) 0.6205(4) 0.1101(5) 0.016(2) Uani 1 1 d . . . . .
H9 H 0.5035 0.6004 0.0812 0.020 Uiso 1 1 calc R . . . .
C23 C 0.5395(5) 0.7731(4) 0.4220(5) 0.014(2) Uani 1 1 d . . . . .
H23 H 0.5622 0.7870 0.4700 0.016 Uiso 1 1 calc R . . . .
C11 C 0.6868(5) 0.6623(4) 0.1219(5) 0.012(2) Uani 1 1 d . . . . .
H11 H 0.7314 0.6700 0.1024 0.014 Uiso 1 1 calc R . . . .
C15 C 0.7580(6) 0.7350(4) 0.3003(5) 0.017(2) Uani 1 1 d . . . . .
H15 H 0.8037 0.7569 0.3299 0.020 Uiso 1 1 calc R . . . .
C2 C 0.2925(5) 0.5778(4) 0.3049(5) 0.016(2) Uani 1 1 d . . . . .
H2 H 0.2866 0.5915 0.3492 0.020 Uiso 1 1 calc R . . . .
C8 C 0.5547(5) 0.6383(4) 0.1784(4) 0.012(2) Uani 1 1 d . . . . .
C24 C 0.6083(6) 0.6847(4) 0.4683(5) 0.014(2) Uani 1 1 d . . . . .
C13 C 0.6244(5) 0.6709(4) 0.2192(5) 0.0111(19) Uani 1 1 d . U . . .
C30 C 0.6467(5) 0.5251(5) 0.4868(5) 0.021(2) Uani 1 1 d . . . . .
H30 H 0.6729 0.4967 0.5219 0.025 Uiso 1 1 calc R . . . .
C31 C 0.6034(6) 0.5080(5) 0.4188(5) 0.019(2) Uani 1 1 d . . . . .
H31 H 0.5986 0.4680 0.4060 0.023 Uiso 1 1 calc R . . . .
C20 C 0.4316(6) 0.9103(4) 0.3485(5) 0.018(2) Uani 1 1 d . . . . .
H20 H 0.4246 0.9480 0.3660 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2381(6) 0.5370(4) 0.2666(5) 0.017(2) Uani 1 1 d . . . . .
H3 H 0.1957 0.5225 0.2854 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4523(5) 0.7990(4) 0.2970(4) 0.013(2) Uani 1 1 d . . . . .
C27 C 0.6982(6) 0.6073(5) 0.5746(5) 0.020(2) Uani 1 1 d . . . . .
H27 H 0.7277 0.5815 0.6118 0.024 Uiso 1 1 calc R . . . .
C12 C 0.6913(5) 0.6825(4) 0.1916(4) 0.013(2) Uani 1 1 d . . . . .
C10 C 0.6187(6) 0.6318(4) 0.0831(5) 0.016(2) Uani 1 1 d . . . . .
H10 H 0.6165 0.6179 0.0365 0.019 Uiso 1 1 calc R . . . .
C26 C 0.6991(6) 0.6655(5) 0.5873(5) 0.021(2) Uani 1 1 d . . . . .
H26 H 0.7305 0.6802 0.6331 0.026 Uiso 1 1 calc R . . . .
C25 C 0.6546(6) 0.7037(4) 0.5342(5) 0.017(2) Uani 1 1 d . . . . .
H25 H 0.6567 0.7443 0.5443 0.020 Uiso 1 1 calc R . . . .
C4 C 0.2428(5) 0.5158(4) 0.2008(5) 0.018(2) Uani 1 1 d . . . . .
H4 H 0.2030 0.4884 0.1740 0.022 Uiso 1 1 calc R . . . .
C29 C 0.6105(5) 0.6243(4) 0.4522(5) 0.0107(19) 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
I1 C65 2.097(9) . ?
I3 C69 2.111(9) . ?
I2 C67 2.089(8) . ?
F2 C68 1.346(10) . ?
F3 C70 1.336(10) . ?
F1 C66 1.351(10) . ?
C69 C70 1.379(13) . ?
C69 C68 1.385(12) . ?
C65 C70 1.382(13) . ?
C65 C66 1.391(12) . ?
C66 C67 1.395(12) . ?
C67 C68 1.393(12) . ?
I5 C71 2.102(9) . ?
I7 C75 2.106(10) . ?
I6 C73 2.096(8) . ?
F4 C72 1.358(10) . ?
F5 C74 1.347(10) . ?
F6 C76 1.338(10) . ?
C71 C76 1.399(12) . ?
C71 C72 1.386(12) . ?
C75 C76 1.373(13) . ?
C75 C74 1.379(12) . ?
C73 C74 1.387(13) . ?
C73 C72 1.383(12) . ?
Fe2 O3 1.866(6) . ?
Fe2 O4 1.871(6) . ?
Fe2 N7 1.944(7) . ?
Fe2 N8 1.989(7) . ?
Fe2 N6 1.967(8) . ?
Fe2 N5 1.941(7) . ?
O3 C33 1.316(10) . ?
O4 C49 1.338(11) . ?
N7 C55 1.297(11) . ?
N7 C56 1.433(10) . ?
N8 C64 1.308(11) . ?
N8 C61 1.378(10) . ?
N6 C48 1.329(11) . ?
N6 C45 1.389(10) . ?
N5 C39 1.300(11) . ?
N5 C40 1.413(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(13) . ?
C41 C40 1.387(12) . ?
C59 H59 0.9500 . ?
C59 C58 1.356(13) . ?
C59 C60 1.406(12) . ?
C44 C43 1.417(12) . ?
C44 C45 1.401(12) . ?
C44 C46 1.410(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(13) . ?
C35 C34 1.344(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.350(12) . ?
C51 C52 1.395(12) . ?
C54 C55 1.422(12) . ?
C54 C49 1.418(12) . ?
C54 C53 1.396(12) . ?
C64 H64 0.9500 . ?
C64 C63 1.386(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.361(12) . ?
C37 C38 1.409(13) . ?
C43 H43 0.9500 . ?
C43 C42 1.374(13) . ?
C36 H36 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.406(12) . ?
C55 H55 0.9500 . ?
C61 C56 1.411(12) . ?
C61 C60 1.405(11) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(12) . ?
C63 H63 0.9500 . ?
C63 C62 1.368(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.373(11) . ?
C56 C57 1.383(11) . ?
C62 H62 0.9500 . ?
C62 C60 1.410(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(12) . ?
C58 H58 0.9500 . ?
C45 C40 1.405(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.418(12) . ?
C38 C33 1.418(12) . ?
C47 H47 0.9500 . ?
C47 C46 1.369(12) . ?
C46 H46 0.9500 . ?
C42 H42 0.9500 . ?
C53 H53 0.9500 . ?
C33 C34 1.408(12) . ?
C34 H34 0.9500 . ?
Fe1 O1 1.914(6) . ?
Fe1 O2 1.899(6) . ?
Fe1 N4 2.154(7) . ?
Fe1 N2 2.161(7) . ?
Fe1 N3 2.122(7) . ?
Fe1 N1 2.113(7) . ?
O1 C1 1.292(11) . ?
O2 C17 1.317(10) . ?
N4 C32 1.323(11) . ?
N4 C29 1.370(11) . ?
N2 C16 1.320(11) . ?
N2 C13 1.382(10) . ?
N3 C23 1.310(11) . ?
N3 C24 1.432(11) . ?
N1 C7 1.290(11) . ?
N1 C8 1.430(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.393(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.436(12) . ?
C1 C6 1.426(13) . ?
C1 C2 1.416(12) . ?
C6 C5 1.398(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(12) . ?
C14 C12 1.411(12) . ?
C28 C30 1.416(14) . ?
C28 C27 1.425(13) . ?
C28 C29 1.401(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(13) . ?
C18 C17 1.408(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(13) . ?
C22 C21 1.405(13) . ?
C22 C23 1.422(13) . ?
C22 C17 1.421(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.371(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(11) . ?
C9 C10 1.400(11) . ?
C23 H23 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.414(11) . ?
C11 C10 1.357(12) . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.362(12) . ?
C8 C13 1.412(12) . ?
C24 C25 1.355(12) . ?
C24 C29 1.426(13) . ?
C13 C12 1.404(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(12) . ?
C31 H31 0.9500 . ?
C20 H20 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.393(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.360(14) . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(13) . ?
C25 H25 0.9500 . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C70 C69 I3 119.8(7) . . ?
C70 C69 C68 116.8(9) . . ?
C68 C69 I3 123.0(7) . . ?
C70 C65 I1 121.3(6) . . ?
C70 C65 C66 116.6(8) . . ?
C66 C65 I1 121.9(7) . . ?
F3 C70 C69 118.5(8) . . ?
F3 C70 C65 118.1(8) . . ?
C69 C70 C65 123.3(8) . . ?
F1 C66 C65 118.7(8) . . ?
F1 C66 C67 117.5(8) . . ?
C65 C66 C67 123.8(9) . . ?
C66 C67 I2 123.0(7) . . ?
C68 C67 I2 121.4(7) . . ?
C68 C67 C66 115.2(8) . . ?
F2 C68 C69 118.6(8) . . ?
F2 C68 C67 117.3(8) . . ?
C69 C68 C67 124.0(8) . . ?
C76 C71 I5 120.8(6) . . ?
C72 C71 I5 123.4(7) . . ?
C72 C71 C76 115.8(8) . . ?
C76 C75 I7 119.0(6) . . ?
C76 C75 C74 116.6(9) . . ?
C74 C75 I7 124.3(7) . . ?
C74 C73 I6 120.4(7) . . ?
C72 C73 I6 123.1(7) . . ?
C72 C73 C74 116.1(8) . . ?
F6 C76 C71 117.4(8) . . ?
F6 C76 C75 119.0(8) . . ?
C75 C76 C71 123.6(8) . . ?
F5 C74 C75 117.8(8) . . ?
F5 C74 C73 118.4(8) . . ?
C75 C74 C73 123.8(8) . . ?
F4 C72 C71 118.4(8) . . ?
F4 C72 C73 117.8(8) . . ?
C73 C72 C71 123.8(9) . . ?
O3 Fe2 O4 94.2(3) . . ?
O3 Fe2 N7 86.8(3) . . ?
O3 Fe2 N8 91.2(3) . . ?
O3 Fe2 N6 177.4(3) . . ?
O3 Fe2 N5 94.0(3) . . ?
O4 Fe2 N7 94.7(3) . . ?
O4 Fe2 N8 174.0(3) . . ?
O4 Fe2 N6 84.7(3) . . ?
O4 Fe2 N5 89.8(3) . . ?
N7 Fe2 N8 83.0(3) . . ?
N7 Fe2 N6 95.7(3) . . ?
N6 Fe2 N8 90.0(3) . . ?
N5 Fe2 N7 175.4(3) . . ?
N5 Fe2 N8 92.4(3) . . ?
N5 Fe2 N6 83.7(3) . . ?
C33 O3 Fe2 127.6(5) . . ?
C49 O4 Fe2 126.1(5) . . ?
C55 N7 Fe2 124.9(6) . . ?
C55 N7 C56 121.3(7) . . ?
C56 N7 Fe2 113.6(5) . . ?
C64 N8 Fe2 129.5(6) . . ?
C64 N8 C61 117.5(7) . . ?
C61 N8 Fe2 112.9(5) . . ?
C48 N6 Fe2 128.8(6) . . ?
C48 N6 C45 118.5(8) . . ?
C45 N6 Fe2 112.5(6) . . ?
C39 N5 Fe2 125.4(6) . . ?
C39 N5 C40 122.0(7) . . ?
C40 N5 Fe2 112.6(6) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(10) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(8) . . ?
C60 C59 H59 119.6 . . ?
C45 C44 C43 117.6(9) . . ?
C45 C44 C46 118.2(8) . . ?
C46 C44 C43 124.1(9) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C34 C35 C36 122.7(10) . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.3(8) . . ?
C52 C51 H51 119.3 . . ?
C49 C54 C55 122.8(8) . . ?
C53 C54 C55 117.8(8) . . ?
C53 C54 C49 119.3(8) . . ?
N8 C64 H64 118.0 . . ?
N8 C64 C63 124.1(9) . . ?
C63 C64 H64 118.0 . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.5(9) . . ?
C38 C37 H37 118.8 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(9) . . ?
C42 C43 H43 120.3 . . ?
C35 C36 H36 121.3 . . ?
C37 C36 C35 117.4(10) . . ?
C37 C36 H36 121.3 . . ?
C51 C50 H50 119.0 . . ?
C51 C50 C49 121.9(8) . . ?
C49 C50 H50 119.0 . . ?
N7 C55 C54 125.5(8) . . ?
N7 C55 H55 117.3 . . ?
C54 C55 H55 117.3 . . ?
N8 C61 C56 116.5(7) . . ?
N8 C61 C60 122.2(8) . . ?
C60 C61 C56 121.3(8) . . ?
N6 C48 H48 118.9 . . ?
N6 C48 C47 122.3(8) . . ?
C47 C48 H48 118.9 . . ?
C64 C63 H63 120.2 . . ?
C62 C63 C64 119.6(9) . . ?
C62 C63 H63 120.2 . . ?
C51 C52 H52 120.9 . . ?
C53 C52 C51 118.2(9) . . ?
C53 C52 H52 120.9 . . ?
C61 C56 N7 113.9(7) . . ?
C57 C56 N7 127.5(8) . . ?
C57 C56 C61 118.6(7) . . ?
C63 C62 H62 120.6 . . ?
C63 C62 C60 118.8(8) . . ?
C60 C62 H62 120.6 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.1(8) . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 121.5(8) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
N6 C45 C44 121.3(9) . . ?
N6 C45 C40 115.7(8) . . ?
C44 C45 C40 123.0(8) . . ?
N5 C39 H39 117.3 . . ?
N5 C39 C38 125.4(8) . . ?
C38 C39 H39 117.3 . . ?
C37 C38 C39 118.6(8) . . ?
C37 C38 C33 118.6(8) . . ?
C39 C38 C33 122.8(9) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(10) . . ?
C46 C47 H47 119.7 . . ?
C59 C60 C62 124.5(8) . . ?
C61 C60 C59 117.8(8) . . ?
C61 C60 C62 117.7(8) . . ?
C44 C46 H46 120.6 . . ?
C47 C46 C44 118.8(9) . . ?
C47 C46 H46 120.6 . . ?
O4 C49 C54 124.7(8) . . ?
O4 C49 C50 118.0(7) . . ?
C50 C49 C54 117.2(9) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 121.9(9) . . ?
C43 C42 H42 119.0 . . ?
C54 C53 H53 119.0 . . ?
C52 C53 C54 122.0(8) . . ?
C52 C53 H53 119.0 . . ?
C41 C40 N5 127.6(9) . . ?
C41 C40 C45 117.3(9) . . ?
C45 C40 N5 115.1(8) . . ?
O3 C33 C38 124.6(8) . . ?
O3 C33 C34 117.3(8) . . ?
C34 C33 C38 118.0(8) . . ?
C35 C34 C33 120.7(9) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
O1 Fe1 N4 85.4(3) . . ?
O1 Fe1 N2 162.8(3) . . ?
O1 Fe1 N3 104.4(2) . . ?
O1 Fe1 N1 87.6(3) . . ?
O2 Fe1 O1 96.0(3) . . ?
O2 Fe1 N4 163.9(3) . . ?
O2 Fe1 N2 93.7(3) . . ?
O2 Fe1 N3 87.6(3) . . ?
O2 Fe1 N1 99.1(3) . . ?
N4 Fe1 N2 89.2(3) . . ?
N3 Fe1 N4 76.6(3) . . ?
N3 Fe1 N2 90.1(3) . . ?
N1 Fe1 N4 97.0(3) . . ?
N1 Fe1 N2 76.9(3) . . ?
N1 Fe1 N3 165.7(3) . . ?
C1 O1 Fe1 134.3(6) . . ?
C17 O2 Fe1 135.2(6) . . ?
C32 N4 Fe1 126.2(6) . . ?
C32 N4 C29 118.1(8) . . ?
C29 N4 Fe1 115.6(6) . . ?
C16 N2 Fe1 127.7(6) . . ?
C16 N2 C13 118.0(7) . . ?
C13 N2 Fe1 113.8(5) . . ?
C23 N3 Fe1 124.4(6) . . ?
C23 N3 C24 119.8(7) . . ?
C24 N3 Fe1 115.7(6) . . ?
C7 N1 Fe1 125.0(6) . . ?
C7 N1 C8 119.6(8) . . ?
C8 N1 Fe1 115.5(6) . . ?
N2 C16 H16 118.1 . . ?
N2 C16 C15 123.7(8) . . ?
C15 C16 H16 118.1 . . ?
N4 C32 H32 118.1 . . ?
N4 C32 C31 123.8(9) . . ?
C31 C32 H32 118.1 . . ?
N1 C7 H7 116.5 . . ?
N1 C7 C6 127.0(9) . . ?
C6 C7 H7 116.5 . . ?
O1 C1 C6 123.0(8) . . ?
O1 C1 C2 120.1(8) . . ?
C2 C1 C6 116.9(9) . . ?
C1 C6 C7 122.3(9) . . ?
C5 C6 C7 117.7(8) . . ?
C5 C6 C1 120.0(8) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C12 119.4(8) . . ?
C12 C14 H14 120.3 . . ?
C30 C28 C27 124.8(9) . . ?
C29 C28 C30 117.1(8) . . ?
C29 C28 C27 118.1(9) . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 121.1(9) . . ?
C17 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(10) . . ?
C20 C19 H19 119.8 . . ?
C21 C22 C23 118.3(8) . . ?
C21 C22 C17 118.3(9) . . ?
C17 C22 C23 123.4(9) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 121.9(9) . . ?
C20 C21 H21 119.0 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 H5 119.2 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(8) . . ?
C10 C9 H9 119.9 . . ?
N3 C23 C22 127.0(8) . . ?
N3 C23 H23 116.5 . . ?
C22 C23 H23 116.5 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.1(9) . . ?
C14 C15 H15 120.4 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(8) . . ?
C3 C2 H2 119.4 . . ?
C9 C8 N1 126.4(8) . . ?
C9 C8 C13 119.1(8) . . ?
C13 C8 N1 114.4(7) . . ?
C25 C24 N3 127.2(9) . . ?
C25 C24 C29 118.5(9) . . ?
C29 C24 N3 114.3(8) . . ?
N2 C13 C8 118.2(7) . . ?
N2 C13 C12 121.5(8) . . ?
C12 C13 C8 120.2(8) . . ?
C28 C30 H30 119.8 . . ?
C31 C30 C28 120.3(9) . . ?
C31 C30 H30 119.8 . . ?
C32 C31 H31 120.8 . . ?
C30 C31 C32 118.4(10) . . ?
C30 C31 H31 120.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(10) . . ?
C21 C20 H20 120.1 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(8) . . ?
C4 C3 H3 119.0 . . ?
O2 C17 C18 119.5(8) . . ?
O2 C17 C22 122.0(8) . . ?
C18 C17 C22 118.5(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(9) . . ?
C26 C27 H27 119.9 . . ?
C14 C12 C11 122.7(8) . . ?
C13 C12 C14 118.2(8) . . ?
C13 C12 C11 119.0(8) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(9) . . ?
C25 C26 H26 119.6 . . ?
C24 C25 C26 121.7(10) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C5 C4 C3 118.2(9) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N4 C29 C28 122.1(8) . . ?
N4 C29 C24 117.4(8) . . ?
C28 C29 C24 120.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C65 C70 F3 -0.1(11) . . . . ?
I1 C65 C70 C69 178.2(6) . . . . ?
I1 C65 C66 F1 3.1(11) . . . . ?
I1 C65 C66 C67 -177.4(6) . . . . ?
I3 C69 C70 F3 3.6(11) . . . . ?
I3 C69 C70 C65 -174.7(6) . . . . ?
I3 C69 C68 F2 -7.9(11) . . . . ?
I3 C69 C68 C67 170.9(6) . . . . ?
I2 C67 C68 F2 8.5(10) . . . . ?
I2 C67 C68 C69 -170.3(6) . . . . ?
F1 C66 C67 I2 -7.5(10) . . . . ?
F1 C66 C67 C68 178.6(7) . . . . ?
C65 C66 C67 I2 173.0(6) . . . . ?
C65 C66 C67 C68 -0.9(12) . . . . ?
C70 C69 C68 F2 178.3(7) . . . . ?
C70 C69 C68 C67 -3.0(13) . . . . ?
C70 C65 C66 F1 178.2(7) . . . . ?
C70 C65 C66 C67 -2.3(13) . . . . ?
C66 C65 C70 F3 -175.2(7) . . . . ?
C66 C65 C70 C69 3.1(13) . . . . ?
C66 C67 C68 F2 -177.5(7) . . . . ?
C66 C67 C68 C69 3.7(12) . . . . ?
C68 C69 C70 F3 177.6(7) . . . . ?
C68 C69 C70 C65 -0.6(13) . . . . ?
I5 C71 C76 F6 1.9(10) . . . . ?
I5 C71 C76 C75 -177.3(6) . . . . ?
I5 C71 C72 F4 -1.4(10) . . . . ?
I5 C71 C72 C73 179.1(6) . . . . ?
I7 C75 C76 F6 2.3(10) . . . . ?
I7 C75 C76 C71 -178.5(6) . . . . ?
I7 C75 C74 F5 -5.0(11) . . . . ?
I7 C75 C74 C73 173.4(6) . . . . ?
I6 C73 C74 F5 9.1(10) . . . . ?
I6 C73 C74 C75 -169.3(6) . . . . ?
I6 C73 C72 F4 -7.2(10) . . . . ?
I6 C73 C72 C71 172.2(6) . . . . ?
C76 C71 C72 F4 176.5(7) . . . . ?
C76 C71 C72 C73 -2.9(12) . . . . ?
C76 C75 C74 F5 178.6(7) . . . . ?
C76 C75 C74 C73 -3.0(12) . . . . ?
C74 C75 C76 F6 178.9(7) . . . . ?
C74 C75 C76 C71 -1.9(13) . . . . ?
C74 C73 C72 F4 179.1(7) . . . . ?
C74 C73 C72 C71 -1.4(12) . . . . ?
C72 C71 C76 F6 -176.1(7) . . . . ?
C72 C71 C76 C75 4.7(12) . . . . ?
C72 C73 C74 F5 -177.0(7) . . . . ?
C72 C73 C74 C75 4.6(12) . . . . ?
Fe2 O3 C33 C38 1.5(12) . . . . ?
Fe2 O3 C33 C34 -176.9(5) . . . . ?
Fe2 O4 C49 C54 -10.8(13) . . . . ?
Fe2 O4 C49 C50 170.9(6) . . . . ?
Fe2 N7 C55 C54 -11.3(13) . . . . ?
Fe2 N7 C56 C61 2.5(9) . . . . ?
Fe2 N7 C56 C57 -179.5(7) . . . . ?
Fe2 N8 C64 C63 -176.6(7) . . . . ?
Fe2 N8 C61 C56 -2.3(10) . . . . ?
Fe2 N8 C61 C60 179.1(7) . . . . ?
Fe2 N6 C48 C47 -174.7(6) . . . . ?
Fe2 N6 C45 C44 -179.9(6) . . . . ?
Fe2 N6 C45 C40 1.3(9) . . . . ?
Fe2 N5 C39 C38 -1.8(12) . . . . ?
Fe2 N5 C40 C41 173.6(7) . . . . ?
Fe2 N5 C40 C45 -6.7(9) . . . . ?
O3 Fe2 O4 C49 90.5(7) . . . . ?
O3 C33 C34 C35 179.6(8) . . . . ?
O4 Fe2 O3 C33 86.6(7) . . . . ?
N7 Fe2 O3 C33 -178.9(7) . . . . ?
N7 Fe2 O4 C49 3.4(7) . . . . ?
N7 C56 C57 C58 -178.4(8) . . . . ?
N8 Fe2 O3 C33 -96.0(7) . . . . ?
N8 C64 C63 C62 -1.6(15) . . . . ?
N8 C61 C56 N7 -0.1(11) . . . . ?
N8 C61 C56 C57 -178.3(8) . . . . ?
N8 C61 C60 C59 178.4(8) . . . . ?
N8 C61 C60 C62 -2.4(13) . . . . ?
N6 Fe2 O4 C49 -91.9(7) . . . . ?
N6 C48 C47 C46 -2.9(13) . . . . ?
N6 C45 C40 N5 3.6(11) . . . . ?
N6 C45 C40 C41 -176.8(7) . . . . ?
N5 Fe2 O3 C33 -3.5(7) . . . . ?
N5 Fe2 O4 C49 -175.5(7) . . . . ?
N5 C39 C38 C37 179.5(8) . . . . ?
N5 C39 C38 C33 -1.6(14) . . . . ?
C44 C43 C42 C41 1.1(14) . . . . ?
C44 C45 C40 N5 -175.2(8) . . . . ?
C44 C45 C40 C41 4.5(13) . . . . ?
C51 C50 C49 O4 175.9(9) . . . . ?
C51 C50 C49 C54 -2.6(14) . . . . ?
C51 C52 C53 C54 -2.5(15) . . . . ?
C64 N8 C61 C56 -179.5(8) . . . . ?
C64 N8 C61 C60 1.9(13) . . . . ?
C64 C63 C62 C60 1.0(14) . . . . ?
C37 C38 C33 O3 -179.2(8) . . . . ?
C37 C38 C33 C34 -0.8(12) . . . . ?
C43 C44 C45 N6 175.9(8) . . . . ?
C43 C44 C45 C40 -5.4(13) . . . . ?
C43 C44 C46 C47 -179.3(8) . . . . ?
C36 C35 C34 C33 -0.3(14) . . . . ?
C36 C37 C38 C39 178.7(8) . . . . ?
C36 C37 C38 C33 -0.3(14) . . . . ?
C50 C51 C52 C53 2.0(15) . . . . ?
C55 N7 C56 C61 178.1(8) . . . . ?
C55 N7 C56 C57 -3.8(14) . . . . ?
C55 C54 C49 O4 8.0(15) . . . . ?
C55 C54 C49 C50 -173.6(9) . . . . ?
C55 C54 C53 C52 176.3(9) . . . . ?
C61 N8 C64 C63 0.1(13) . . . . ?
C61 C56 C57 C58 -0.4(13) . . . . ?
C48 N6 C45 C44 4.8(12) . . . . ?
C48 N6 C45 C40 -174.0(7) . . . . ?
C48 C47 C46 C44 1.5(13) . . . . ?
C63 C62 C60 C59 180.0(9) . . . . ?
C63 C62 C60 C61 0.8(13) . . . . ?
C52 C51 C50 C49 0.6(15) . . . . ?
C56 N7 C55 C54 173.6(8) . . . . ?
C56 C61 C60 C59 -0.1(13) . . . . ?
C56 C61 C60 C62 179.1(8) . . . . ?
C56 C57 C58 C59 0.4(14) . . . . ?
C58 C59 C60 C61 0.1(14) . . . . ?
C58 C59 C60 C62 -179.1(9) . . . . ?
C45 N6 C48 C47 -0.3(12) . . . . ?
C45 C44 C43 C42 2.5(13) . . . . ?
C45 C44 C46 C47 2.8(12) . . . . ?
C39 N5 C40 C41 -5.3(13) . . . . ?
C39 N5 C40 C45 174.3(8) . . . . ?
C39 C38 C33 O3 1.9(13) . . . . ?
C39 C38 C33 C34 -179.7(8) . . . . ?
C38 C37 C36 C35 1.1(14) . . . . ?
C38 C33 C34 C35 1.1(12) . . . . ?
C60 C59 C58 C57 -0.2(15) . . . . ?
C60 C61 C56 N7 178.5(8) . . . . ?
C60 C61 C56 C57 0.3(13) . . . . ?
C46 C44 C43 C42 -175.4(8) . . . . ?
C46 C44 C45 N6 -6.0(12) . . . . ?
C46 C44 C45 C40 172.7(8) . . . . ?
C49 C54 C55 N7 3.9(15) . . . . ?
C49 C54 C53 C52 0.5(15) . . . . ?
C42 C41 C40 N5 178.9(9) . . . . ?
C42 C41 C40 C45 -0.7(12) . . . . ?
C53 C54 C55 N7 -171.8(9) . . . . ?
C53 C54 C49 O4 -176.3(9) . . . . ?
C53 C54 C49 C50 2.0(13) . . . . ?
C40 N5 C39 C38 177.0(8) . . . . ?
C40 C41 C42 C43 -2.0(14) . . . . ?
C34 C35 C36 C37 -0.9(14) . . . . ?
Fe1 O1 C1 C6 -11.9(14) . . . . ?
Fe1 O1 C1 C2 169.3(6) . . . . ?
Fe1 O2 C17 C18 -173.5(6) . . . . ?
Fe1 O2 C17 C22 6.5(13) . . . . ?
Fe1 N4 C32 C31 -176.7(6) . . . . ?
Fe1 N4 C29 C28 180.0(6) . . . . ?
Fe1 N4 C29 C24 0.5(10) . . . . ?
Fe1 N2 C16 C15 -172.7(7) . . . . ?
Fe1 N2 C13 C8 -6.4(10) . . . . ?
Fe1 N2 C13 C12 173.5(7) . . . . ?
Fe1 N3 C23 C22 -3.8(12) . . . . ?
Fe1 N3 C24 C25 171.2(7) . . . . ?
Fe1 N3 C24 C29 -7.8(9) . . . . ?
Fe1 N1 C7 C6 -4.8(13) . . . . ?
Fe1 N1 C8 C9 -169.1(7) . . . . ?
Fe1 N1 C8 C13 9.3(9) . . . . ?
O1 Fe1 O2 C17 96.7(8) . . . . ?
O1 C1 C6 C7 3.9(15) . . . . ?
O1 C1 C6 C5 -175.0(9) . . . . ?
O1 C1 C2 C3 176.7(9) . . . . ?
N4 Fe1 O2 C17 2.6(15) . . . . ?
N4 C32 C31 C30 -1.2(13) . . . . ?
N2 Fe1 O2 C17 -97.4(8) . . . . ?
N2 C16 C15 C14 1.4(14) . . . . ?
N2 C13 C12 C14 -0.7(13) . . . . ?
N2 C13 C12 C11 -178.4(8) . . . . ?
N3 Fe1 O2 C17 -7.5(8) . . . . ?
N3 C24 C25 C26 176.6(9) . . . . ?
N3 C24 C29 N4 4.7(11) . . . . ?
N3 C24 C29 C28 -174.8(7) . . . . ?
N1 Fe1 O2 C17 -174.8(8) . . . . ?
N1 C7 C6 C1 4.3(15) . . . . ?
N1 C7 C6 C5 -176.8(9) . . . . ?
N1 C8 C13 N2 -1.7(12) . . . . ?
N1 C8 C13 C12 178.3(8) . . . . ?
C16 N2 C13 C8 -179.2(8) . . . . ?
C16 N2 C13 C12 0.8(13) . . . . ?
C32 N4 C29 C28 3.6(12) . . . . ?
C32 N4 C29 C24 -175.9(8) . . . . ?
C7 N1 C8 C9 9.5(13) . . . . ?
C7 N1 C8 C13 -172.1(8) . . . . ?
C7 C6 C5 C4 178.5(9) . . . . ?
C1 C6 C5 C4 -2.5(15) . . . . ?
C1 C2 C3 C4 -0.9(15) . . . . ?
C6 C1 C2 C3 -2.2(14) . . . . ?
C6 C5 C4 C3 -0.7(14) . . . . ?
C28 C30 C31 C32 0.4(13) . . . . ?
C28 C27 C26 C25 1.6(14) . . . . ?
C18 C19 C20 C21 0.2(14) . . . . ?
C19 C18 C17 O2 -179.9(8) . . . . ?
C19 C18 C17 C22 0.1(13) . . . . ?
C22 C21 C20 C19 0.5(14) . . . . ?
C21 C22 C23 N3 178.7(8) . . . . ?
C21 C22 C17 O2 -179.4(8) . . . . ?
C21 C22 C17 C18 0.6(12) . . . . ?
C9 C8 C13 N2 176.8(8) . . . . ?
C9 C8 C13 C12 -3.1(13) . . . . ?
C23 N3 C24 C25 -11.2(13) . . . . ?
C23 N3 C24 C29 169.8(7) . . . . ?
C23 C22 C21 C20 -179.4(8) . . . . ?
C23 C22 C17 O2 -0.9(13) . . . . ?
C23 C22 C17 C18 179.1(8) . . . . ?
C15 C14 C12 C11 178.5(9) . . . . ?
C15 C14 C12 C13 0.9(14) . . . . ?
C2 C1 C6 C7 -177.2(8) . . . . ?
C2 C1 C6 C5 3.8(13) . . . . ?
C2 C3 C4 C5 2.4(14) . . . . ?
C8 N1 C7 C6 176.7(8) . . . . ?
C8 C9 C10 C11 -2.5(14) . . . . ?
C8 C13 C12 C14 179.2(9) . . . . ?
C8 C13 C12 C11 1.6(13) . . . . ?
C24 N3 C23 C22 178.8(8) . . . . ?
C13 N2 C16 C15 -1.1(13) . . . . ?
C30 C28 C27 C26 -178.9(8) . . . . ?
C30 C28 C29 N4 -4.3(12) . . . . ?
C30 C28 C29 C24 175.2(8) . . . . ?
C17 C18 C19 C20 -0.5(13) . . . . ?
C17 C22 C21 C20 -0.9(13) . . . . ?
C17 C22 C23 N3 0.2(14) . . . . ?
C27 C28 C30 C31 -178.7(8) . . . . ?
C27 C28 C29 N4 176.5(8) . . . . ?
C27 C28 C29 C24 -4.0(12) . . . . ?
C27 C26 C25 C24 0.6(14) . . . . ?
C12 C14 C15 C16 -1.3(14) . . . . ?
C12 C11 C10 C9 0.9(14) . . . . ?
C10 C9 C8 N1 -178.1(8) . . . . ?
C10 C9 C8 C13 3.5(13) . . . . ?
C10 C11 C12 C14 -178.0(9) . . . . ?
C10 C11 C12 C13 -0.4(14) . . . . ?
C25 C24 C29 N4 -174.4(8) . . . . ?
C25 C24 C29 C28 6.1(12) . . . . ?
C29 N4 C32 C31 -0.8(13) . . . . ?
C29 C28 C30 C31 2.2(12) . . . . ?
C29 C28 C27 C26 0.2(13) . . . . ?
C29 C24 C25 C26 -4.4(13) . . . . ?


