# 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. 
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data_compound_4a
_database_code_depnum_ccdc_archive 'CCDC 1537574'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_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, C32 H22 Fe N4 O2, C2 H3 N'
_chemical_formula_sum            'C40 H25 F3 Fe I4 N5 O2'
_chemical_formula_weight         1228.10
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.036(6)
_cell_length_b                   12.136(6)
_cell_length_c                   15.462(8)
_cell_angle_alpha                88.24(2)
_cell_angle_beta                 88.46(2)
_cell_angle_gamma                61.525(18)
_cell_volume                     1984.3(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014) was used for absorption correction. wR2(int) was 0.1681 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.7833. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49935
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.055
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7264
_reflns_number_total             9406
_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         1.216
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.109
_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)+(0.0520P)²+12.1870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013),
 C016(H016), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G)
2.b Idealised Me refined as rotating group:
 C01J(H01H,H01I,H01J)
;
_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 0.68327(4) 0.65218(4) 0.15415(3) 0.04377(13) Uani 1 1 d . . . . .
I002 I 0.67957(5) 0.15305(4) 0.14351(3) 0.05062(14) Uani 1 1 d . . . . .
I003 I 0.83752(5) 0.82667(5) 0.19437(3) 0.05478(15) Uani 1 1 d . . . . .
I004 I 0.19425(5) 0.63908(6) 0.09901(5) 0.06813(18) Uani 1 1 d . . . . .
Fe05 Fe 0.20331(7) 0.31140(7) 0.35784(5) 0.02825(17) Uani 1 1 d . . . . .
F006 F 0.7727(4) 0.3585(4) 0.1538(3) 0.0537(10) Uani 1 1 d . . . . .
F007 F 0.3982(4) 0.7341(4) 0.1081(4) 0.0623(12) Uani 1 1 d . . . . .
F008 F 0.3941(5) 0.3498(5) 0.1002(3) 0.0623(12) Uani 1 1 d . . . . .
O009 O 0.2857(4) 0.2695(4) 0.4677(3) 0.0394(10) Uani 1 1 d . . . . .
N00A N 0.3703(4) 0.1631(4) 0.3053(3) 0.0290(9) Uani 1 1 d . . . . .
N00B N 0.1656(4) 0.3265(4) 0.2214(3) 0.0297(9) Uani 1 1 d . . . . .
C00C C 0.5860(6) 0.3495(6) 0.1250(4) 0.0416(14) Uani 1 1 d . . . . .
O00D O 0.1062(4) 0.2261(4) 0.3724(3) 0.0415(10) Uani 1 1 d . . . . .
N00E N 0.2601(4) 0.4546(5) 0.3419(3) 0.0320(10) Uani 1 1 d . . . . .
N00F N 0.0345(4) 0.4790(4) 0.3859(3) 0.0294(9) Uani 1 1 d . . . . .
C00G C 0.3572(5) 0.1320(5) 0.2201(4) 0.0291(11) Uani 1 1 d . . . . .
C00H C 0.1717(5) 0.5709(5) 0.3668(3) 0.0304(11) Uani 1 1 d . . . . .
C00I C 0.2478(5) 0.2218(5) 0.1769(3) 0.0287(11) Uani 1 1 d . . . . .
C00J C 0.4046(6) 0.2031(6) 0.4903(4) 0.0340(12) Uani 1 1 d . . . . .
C00K C 0.4400(6) 0.0227(6) 0.1787(4) 0.0374(13) Uani 1 1 d . . . . .
H00K H 0.511210 -0.037818 0.206985 0.045 Uiso 1 1 calc R . . . .
C00L C 0.2263(5) 0.2030(6) 0.0907(4) 0.0328(11) Uani 1 1 d . . . . .
C00M C 0.6476(6) 0.4197(6) 0.1361(4) 0.0390(13) Uani 1 1 d . . . . .
C00N C -0.0411(6) 0.7043(6) 0.4174(4) 0.0398(13) Uani 1 1 d . . . . .
H00N H -0.121013 0.716661 0.434009 0.048 Uiso 1 1 calc R . . . .
C00O C 0.3923(6) 0.5440(7) 0.1034(5) 0.0435(14) Uani 1 1 d . . . . .
C00P C 0.3123(7) 0.0920(6) 0.0497(4) 0.0424(14) Uani 1 1 d . . . . .
H00P H 0.299452 0.078041 -0.007033 0.051 Uiso 1 1 calc R . . . .
C00Q C 0.1983(7) 0.6719(6) 0.3699(4) 0.0412(14) Uani 1 1 d . . . . .
C00R C 0.4379(7) 0.2037(6) 0.5767(4) 0.0429(14) Uani 1 1 d . . . . .
H00R H 0.376003 0.252584 0.616589 0.051 Uiso 1 1 calc R . . . .
C00S C 0.5017(5) 0.1255(5) 0.4311(4) 0.0330(12) Uani 1 1 d . . . . .
C00T C 0.4784(5) 0.1068(5) 0.3435(4) 0.0328(12) Uani 1 1 d . . . . .
H00T H 0.547007 0.049279 0.311431 0.039 Uiso 1 1 calc R . . . .
C00U C 0.0489(5) 0.5882(5) 0.3906(4) 0.0317(11) Uani 1 1 d . . . . .
C00V C 0.0637(6) 0.4134(7) 0.1815(4) 0.0417(14) Uani 1 1 d . . . . .
H00V H 0.009088 0.485466 0.210951 0.050 Uiso 1 1 calc R . . . .
C00W C 0.1161(6) 0.2964(7) 0.0510(4) 0.0436(15) Uani 1 1 d . . . . .
H00W H 0.097999 0.287764 -0.005727 0.052 Uiso 1 1 calc R . . . .
C00X C 0.4595(6) 0.6076(6) 0.1129(5) 0.0423(14) Uani 1 1 d . . . . .
C00Y C -0.2370(7) 0.4155(8) 0.3968(6) 0.0557(19) Uani 1 1 d . . . . .
H00Y H -0.298214 0.497456 0.407721 0.067 Uiso 1 1 calc R . . . .
C00Z C 0.4154(7) 0.0043(6) 0.0939(4) 0.0433(14) Uani 1 1 d . . . . .
H00Z H 0.470625 -0.069687 0.066712 0.052 Uiso 1 1 calc R . . . .
C010 C 0.3210(7) 0.6498(7) 0.3449(5) 0.0487(16) Uani 1 1 d . . . . .
H010 H 0.341485 0.714598 0.344840 0.058 Uiso 1 1 calc R . . . .
C011 C -0.0775(5) 0.4872(6) 0.3937(4) 0.0391(13) Uani 1 1 d . . . . .
H011 H -0.144682 0.566206 0.404780 0.047 Uiso 1 1 calc R . . . .
C012 C -0.1072(6) 0.3870(6) 0.3870(4) 0.0399(13) Uani 1 1 d . . . . .
C013 C 0.1022(8) 0.7906(7) 0.3971(5) 0.0535(18) Uani 1 1 d . . . . .
H013 H 0.118559 0.858062 0.399005 0.064 Uiso 1 1 calc R . . . .
C014 C 0.4585(7) 0.4149(7) 0.1093(4) 0.0451(15) Uani 1 1 d . . . . .
C015 C 0.5877(6) 0.5481(6) 0.1300(4) 0.0392(13) Uani 1 1 d . . . . .
C016 C 0.6567(7) 0.0570(7) 0.5448(5) 0.0488(17) Uani 1 1 d . . . . .
H016 H 0.739592 0.010158 0.563320 0.059 Uiso 1 1 calc R . . . .
C017 C 0.6265(6) 0.0530(6) 0.4611(5) 0.0429(15) Uani 1 1 d . . . . .
H017 H 0.689452 0.001267 0.422815 0.051 Uiso 1 1 calc R . . . .
C018 C -0.0144(6) 0.2611(6) 0.3738(4) 0.0350(12) Uani 1 1 d . . . . .
C019 C 0.4097(7) 0.5315(8) 0.3206(5) 0.0521(18) Uani 1 1 d . . . . .
H019 H 0.491301 0.514808 0.305068 0.063 Uiso 1 1 calc R . . . .
C01A C 0.0362(6) 0.3998(7) 0.0968(4) 0.0477(17) Uani 1 1 d . . . . .
H01A H -0.037098 0.461458 0.071287 0.057 Uiso 1 1 calc R . . . .
C01B C 0.3753(6) 0.4372(6) 0.3197(4) 0.0418(14) Uani 1 1 d . . . . .
H01B H 0.435832 0.357720 0.302811 0.050 Uiso 1 1 calc R . . . .
C01C C 0.5603(7) 0.1332(7) 0.6027(5) 0.0454(16) Uani 1 1 d . . . . .
H01C H 0.580155 0.135719 0.660079 0.054 Uiso 1 1 calc R . . . .
C01D C -0.0550(7) 0.1711(7) 0.3645(5) 0.0500(16) Uani 1 1 d . . . . .
H01D H 0.004129 0.088869 0.352207 0.060 Uiso 1 1 calc R . . . .
C01E C -0.2721(8) 0.3253(9) 0.3906(7) 0.068(2) Uani 1 1 d . . . . .
H01E H -0.356447 0.344848 0.397803 0.082 Uiso 1 1 calc R . . . .
C01F C -0.0136(7) 0.8057(6) 0.4202(5) 0.0475(16) Uani 1 1 d . . . . .
H01F H -0.076121 0.883718 0.438116 0.057 Uiso 1 1 calc R . . . .
C01G C -0.1796(8) 0.2019(8) 0.3730(6) 0.059(2) Uani 1 1 d . . . . .
H01G H -0.203679 0.140225 0.367105 0.071 Uiso 1 1 calc R . . . .
N01H N 0.2077(10) 0.9424(10) 0.2446(7) 0.092(3) Uani 1 1 d . . . . .
C01I C 0.1443(9) 0.9700(10) 0.1880(7) 0.069(2) Uani 1 1 d . . . . .
C01J C 0.0626(12) 1.0102(13) 0.1141(10) 0.110(5) Uani 1 1 d . . . . .
H01H H 0.091688 1.051399 0.072496 0.164 Uiso 1 1 calc GR . . . .
H01I H -0.022105 1.067367 0.132268 0.164 Uiso 1 1 calc GR . . . .
H01J H 0.063811 0.938655 0.088354 0.164 Uiso 1 1 calc GR . . . .


_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 C015 2.120(6) . ?
I002 C00C 2.109(7) . ?
I004 C00O 2.098(7) . ?
Fe05 O009 1.919(4) . ?
Fe05 N00A 2.119(4) . ?
Fe05 N00B 2.154(5) . ?
Fe05 O00D 1.901(5) . ?
Fe05 N00E 2.156(5) . ?
Fe05 N00F 2.127(4) . ?
F006 C00M 1.355(7) . ?
F007 C00X 1.350(8) . ?
F008 C014 1.356(8) . ?
O009 C00J 1.315(7) . ?
N00A C00G 1.414(7) . ?
N00A C00T 1.296(7) . ?
N00B C00I 1.373(7) . ?
N00B C00V 1.329(7) . ?
C00C C00M 1.388(9) . ?
C00C C014 1.375(10) . ?
O00D C018 1.303(7) . ?
N00E C00H 1.360(7) . ?
N00E C01B 1.336(8) . ?
N00F C00U 1.420(8) . ?
N00F C011 1.306(8) . ?
C00G C00I 1.415(7) . ?
C00G C00K 1.386(8) . ?
C00H C00Q 1.410(9) . ?
C00H C00U 1.430(8) . ?
C00I C00L 1.410(8) . ?
C00J C00R 1.406(9) . ?
C00J C00S 1.426(9) . ?
C00K H00K 0.9300 . ?
C00K C00Z 1.399(9) . ?
C00L C00P 1.405(9) . ?
C00L C00W 1.410(9) . ?
C00M C015 1.372(9) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.374(8) . ?
C00N C01F 1.420(10) . ?
C00O C00X 1.371(10) . ?
C00O C014 1.380(10) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.371(10) . ?
C00Q C010 1.413(10) . ?
C00Q C013 1.418(10) . ?
C00R H00R 0.9300 . ?
C00R C01C 1.369(10) . ?
C00S C00T 1.437(9) . ?
C00S C017 1.413(8) . ?
C00T H00T 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C01A 1.392(9) . ?
C00W H00W 0.9300 . ?
C00W C01A 1.367(10) . ?
C00X C015 1.385(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.434(9) . ?
C00Y C01E 1.355(12) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C019 1.376(11) . ?
C011 H011 0.9300 . ?
C011 C012 1.429(10) . ?
C012 C018 1.416(9) . ?
C013 H013 0.9300 . ?
C013 C01F 1.356(11) . ?
C016 H016 0.9300 . ?
C016 C017 1.362(10) . ?
C016 C01C 1.405(11) . ?
C017 H017 0.9300 . ?
C018 C01D 1.407(9) . ?
C019 H019 0.9300 . ?
C019 C01B 1.390(10) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01G 1.365(11) . ?
C01E H01E 0.9300 . ?
C01E C01G 1.406(13) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
N01H C01I 1.111(13) . ?
C01I C01J 1.442(16) . ?
C01J H01H 0.9600 . ?
C01J H01I 0.9600 . ?
C01J H01J 0.9600 . ?

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
O009 Fe05 N00A 87.48(18) . . ?
O009 Fe05 N00B 163.53(17) . . ?
O009 Fe05 N00E 87.9(2) . . ?
O009 Fe05 N00F 101.89(18) . . ?
N00A Fe05 N00B 76.75(17) . . ?
N00A Fe05 N00E 96.71(19) . . ?
N00A Fe05 N00F 168.25(17) . . ?
N00B Fe05 N00E 89.23(19) . . ?
O00D Fe05 O009 98.9(2) . . ?
O00D Fe05 N00A 98.64(19) . . ?
O00D Fe05 N00B 88.3(2) . . ?
O00D Fe05 N00E 163.46(18) . . ?
O00D Fe05 N00F 87.02(19) . . ?
N00F Fe05 N00B 93.23(17) . . ?
N00F Fe05 N00E 76.79(19) . . ?
C00J O009 Fe05 133.0(4) . . ?
C00G N00A Fe05 114.1(3) . . ?
C00T N00A Fe05 125.1(4) . . ?
C00T N00A C00G 120.7(5) . . ?
C00I N00B Fe05 113.1(3) . . ?
C00V N00B Fe05 127.0(4) . . ?
C00V N00B C00I 118.9(5) . . ?
C00M C00C I002 121.4(5) . . ?
C014 C00C I002 121.5(5) . . ?
C014 C00C C00M 116.8(6) . . ?
C018 O00D Fe05 134.4(4) . . ?
C00H N00E Fe05 114.8(4) . . ?
C01B N00E Fe05 126.5(4) . . ?
C01B N00E C00H 118.2(5) . . ?
C00U N00F Fe05 115.1(3) . . ?
C011 N00F Fe05 124.6(4) . . ?
C011 N00F C00U 120.2(5) . . ?
N00A C00G C00I 115.0(5) . . ?
C00K C00G N00A 125.4(5) . . ?
C00K C00G C00I 119.6(5) . . ?
N00E C00H C00Q 122.1(5) . . ?
N00E C00H C00U 117.7(5) . . ?
C00Q C00H C00U 120.2(5) . . ?
N00B C00I C00G 117.8(5) . . ?
N00B C00I C00L 122.0(5) . . ?
C00L C00I C00G 120.2(5) . . ?
O009 C00J C00R 119.4(6) . . ?
O009 C00J C00S 122.5(5) . . ?
C00R C00J C00S 118.0(6) . . ?
C00G C00K H00K 120.4 . . ?
C00G C00K C00Z 119.3(6) . . ?
C00Z C00K H00K 120.4 . . ?
C00P C00L C00I 119.1(5) . . ?
C00P C00L C00W 123.4(6) . . ?
C00W C00L C00I 117.5(6) . . ?
F006 C00M C00C 118.5(6) . . ?
F006 C00M C015 118.6(6) . . ?
C015 C00M C00C 122.9(6) . . ?
C00U C00N H00N 119.6 . . ?
C00U C00N C01F 120.8(6) . . ?
C01F C00N H00N 119.6 . . ?
C00X C00O I004 121.1(5) . . ?
C00X C00O C014 117.1(6) . . ?
C014 C00O I004 121.1(5) . . ?
C00L C00P H00P 120.2 . . ?
C00Z C00P C00L 119.7(6) . . ?
C00Z C00P H00P 120.2 . . ?
C00H C00Q C010 117.8(6) . . ?
C00H C00Q C013 119.3(6) . . ?
C010 C00Q C013 122.9(7) . . ?
C00J C00R H00R 119.6 . . ?
C01C C00R C00J 120.8(7) . . ?
C01C C00R H00R 119.6 . . ?
C00J C00S C00T 123.6(5) . . ?
C017 C00S C00J 119.2(6) . . ?
C017 C00S C00T 116.9(6) . . ?
N00A C00T C00S 125.7(5) . . ?
N00A C00T H00T 117.1 . . ?
C00S C00T H00T 117.1 . . ?
N00F C00U C00H 114.9(5) . . ?
C00N C00U N00F 126.5(5) . . ?
C00N C00U C00H 118.6(6) . . ?
N00B C00V H00V 119.0 . . ?
N00B C00V C01A 122.0(6) . . ?
C01A C00V H00V 119.0 . . ?
C00L C00W H00W 120.4 . . ?
C01A C00W C00L 119.2(6) . . ?
C01A C00W H00W 120.4 . . ?
F007 C00X C00O 119.0(6) . . ?
F007 C00X C015 118.0(6) . . ?
C00O C00X C015 123.0(6) . . ?
C012 C00Y H00Y 119.4 . . ?
C01E C00Y H00Y 119.4 . . ?
C01E C00Y C012 121.3(8) . . ?
C00K C00Z H00Z 119.0 . . ?
C00P C00Z C00K 122.1(6) . . ?
C00P C00Z H00Z 119.0 . . ?
C00Q C010 H010 120.3 . . ?
C019 C010 C00Q 119.4(6) . . ?
C019 C010 H010 120.3 . . ?
N00F C011 H011 116.7 . . ?
N00F C011 C012 126.5(6) . . ?
C012 C011 H011 116.7 . . ?
C011 C012 C00Y 118.1(6) . . ?
C018 C012 C00Y 118.8(6) . . ?
C018 C012 C011 123.0(6) . . ?
C00Q C013 H013 120.0 . . ?
C01F C013 C00Q 119.9(7) . . ?
C01F C013 H013 120.0 . . ?
F008 C014 C00C 118.6(7) . . ?
F008 C014 C00O 118.3(6) . . ?
C00C C014 C00O 123.1(6) . . ?
C00M C015 I001 121.7(5) . . ?
C00M C015 C00X 117.0(6) . . ?
C00X C015 I001 121.2(5) . . ?
C017 C016 H016 120.6 . . ?
C017 C016 C01C 118.8(6) . . ?
C01C C016 H016 120.6 . . ?
C00S C017 H017 119.2 . . ?
C016 C017 C00S 121.6(7) . . ?
C016 C017 H017 119.2 . . ?
O00D C018 C012 122.4(6) . . ?
O00D C018 C01D 119.5(6) . . ?
C01D C018 C012 118.1(6) . . ?
C010 C019 H019 120.5 . . ?
C010 C019 C01B 118.9(6) . . ?
C01B C019 H019 120.5 . . ?
C00V C01A H01A 119.8 . . ?
C00W C01A C00V 120.5(6) . . ?
C00W C01A H01A 119.8 . . ?
N00E C01B C019 123.5(6) . . ?
N00E C01B H01B 118.2 . . ?
C019 C01B H01B 118.2 . . ?
C00R C01C C016 121.5(6) . . ?
C00R C01C H01C 119.2 . . ?
C016 C01C H01C 119.2 . . ?
C018 C01D H01D 119.3 . . ?
C01G C01D C018 121.3(7) . . ?
C01G C01D H01D 119.3 . . ?
C00Y C01E H01E 120.4 . . ?
C00Y C01E C01G 119.2(7) . . ?
C01G C01E H01E 120.4 . . ?
C00N C01F H01F 119.5 . . ?
C013 C01F C00N 121.1(6) . . ?
C013 C01F H01F 119.5 . . ?
C01D C01G C01E 121.1(7) . . ?
C01D C01G H01G 119.4 . . ?
C01E C01G H01G 119.4 . . ?
N01H C01I C01J 177.7(13) . . ?
C01I C01J H01H 109.5 . . ?
C01I C01J H01I 109.5 . . ?
C01I C01J H01J 109.5 . . ?
H01H C01J H01I 109.5 . . ?
H01H C01J H01J 109.5 . . ?
H01I C01J H01J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I002 C00C C00M F006 4.3(9) . . . . ?
I002 C00C C00M C015 -175.7(5) . . . . ?
I002 C00C C014 F008 -4.3(9) . . . . ?
I002 C00C C014 C00O 174.9(5) . . . . ?
I004 C00O C00X F007 -8.7(9) . . . . ?
I004 C00O C00X C015 169.3(5) . . . . ?
I004 C00O C014 F008 9.0(9) . . . . ?
I004 C00O C014 C00C -170.2(5) . . . . ?
Fe05 O009 C00J C00R 171.1(5) . . . . ?
Fe05 O009 C00J C00S -11.6(9) . . . . ?
Fe05 N00A C00G C00I 14.5(6) . . . . ?
Fe05 N00A C00G C00K -164.2(5) . . . . ?
Fe05 N00A C00T C00S 6.8(8) . . . . ?
Fe05 N00B C00I C00G -12.2(6) . . . . ?
Fe05 N00B C00I C00L 168.4(4) . . . . ?
Fe05 N00B C00V C01A -165.9(5) . . . . ?
Fe05 O00D C018 C012 -17.7(9) . . . . ?
Fe05 O00D C018 C01D 164.1(5) . . . . ?
Fe05 N00E C00H C00Q 172.6(4) . . . . ?
Fe05 N00E C00H C00U -7.0(6) . . . . ?
Fe05 N00E C01B C019 -172.0(5) . . . . ?
Fe05 N00F C00U C00H 6.3(6) . . . . ?
Fe05 N00F C00U C00N -171.8(5) . . . . ?
Fe05 N00F C011 C012 1.5(9) . . . . ?
F006 C00M C015 I001 -3.4(8) . . . . ?
F006 C00M C015 C00X -179.2(6) . . . . ?
F007 C00X C015 I001 3.0(9) . . . . ?
F007 C00X C015 C00M 178.9(6) . . . . ?
O009 C00J C00R C01C 178.3(6) . . . . ?
O009 C00J C00S C00T -3.6(9) . . . . ?
O009 C00J C00S C017 -177.4(6) . . . . ?
N00A C00G C00I N00B -1.3(7) . . . . ?
N00A C00G C00I C00L 178.1(5) . . . . ?
N00A C00G C00K C00Z -179.9(6) . . . . ?
N00B C00I C00L C00P -178.2(6) . . . . ?
N00B C00I C00L C00W -0.1(9) . . . . ?
N00B C00V C01A C00W -1.6(12) . . . . ?
C00C C00M C015 I001 176.7(5) . . . . ?
C00C C00M C015 C00X 0.8(10) . . . . ?
O00D C018 C01D C01G 174.3(7) . . . . ?
N00E C00H C00Q C010 1.0(9) . . . . ?
N00E C00H C00Q C013 -179.5(6) . . . . ?
N00E C00H C00U N00F 0.5(7) . . . . ?
N00E C00H C00U C00N 178.8(5) . . . . ?
N00F C011 C012 C00Y -179.4(7) . . . . ?
N00F C011 C012 C018 2.6(10) . . . . ?
C00G N00A C00T C00S -176.5(5) . . . . ?
C00G C00I C00L C00P 2.5(8) . . . . ?
C00G C00I C00L C00W -179.4(6) . . . . ?
C00G C00K C00Z C00P 0.8(10) . . . . ?
C00H N00E C01B C019 -0.1(10) . . . . ?
C00H C00Q C010 C019 -1.5(10) . . . . ?
C00H C00Q C013 C01F 0.5(11) . . . . ?
C00I N00B C00V C01A 1.7(10) . . . . ?
C00I C00G C00K C00Z 1.5(9) . . . . ?
C00I C00L C00P C00Z -0.2(9) . . . . ?
C00I C00L C00W C01A 0.2(10) . . . . ?
C00J C00R C01C C016 -0.6(10) . . . . ?
C00J C00S C00T N00A 5.0(10) . . . . ?
C00J C00S C017 C016 -1.1(10) . . . . ?
C00K C00G C00I N00B 177.5(5) . . . . ?
C00K C00G C00I C00L -3.1(8) . . . . ?
C00L C00P C00Z C00K -1.5(10) . . . . ?
C00L C00W C01A C00V 0.6(11) . . . . ?
C00M C00C C014 F008 -178.4(6) . . . . ?
C00M C00C C014 C00O 0.9(10) . . . . ?
C00O C00X C015 I001 -175.0(5) . . . . ?
C00O C00X C015 C00M 0.9(10) . . . . ?
C00P C00L C00W C01A 178.2(7) . . . . ?
C00Q C00H C00U N00F -179.1(5) . . . . ?
C00Q C00H C00U C00N -0.8(8) . . . . ?
C00Q C010 C019 C01B 1.3(11) . . . . ?
C00Q C013 C01F C00N -0.3(11) . . . . ?
C00R C00J C00S C00T 173.7(6) . . . . ?
C00R C00J C00S C017 -0.1(9) . . . . ?
C00S C00J C00R C01C 1.0(9) . . . . ?
C00T N00A C00G C00I -162.6(5) . . . . ?
C00T N00A C00G C00K 18.8(9) . . . . ?
C00T C00S C017 C016 -175.3(6) . . . . ?
C00U N00F C011 C012 177.3(6) . . . . ?
C00U C00H C00Q C010 -179.4(6) . . . . ?
C00U C00H C00Q C013 0.1(9) . . . . ?
C00U C00N C01F C013 -0.5(11) . . . . ?
C00V N00B C00I C00G 178.5(6) . . . . ?
C00V N00B C00I C00L -0.9(9) . . . . ?
C00W C00L C00P C00Z -178.1(6) . . . . ?
C00X C00O C014 F008 179.9(6) . . . . ?
C00X C00O C014 C00C 0.7(11) . . . . ?
C00Y C012 C018 O00D -173.5(6) . . . . ?
C00Y C012 C018 C01D 4.7(9) . . . . ?
C00Y C01E C01G C01D 1.7(14) . . . . ?
C010 C00Q C013 C01F 179.9(7) . . . . ?
C010 C019 C01B N00E -0.5(11) . . . . ?
C011 N00F C00U C00H -169.9(5) . . . . ?
C011 N00F C00U C00N 11.9(9) . . . . ?
C011 C012 C018 O00D 4.5(10) . . . . ?
C011 C012 C018 C01D -177.3(6) . . . . ?
C012 C00Y C01E C01G -0.8(14) . . . . ?
C012 C018 C01D C01G -3.9(10) . . . . ?
C013 C00Q C010 C019 179.0(7) . . . . ?
C014 C00C C00M F006 178.4(6) . . . . ?
C014 C00C C00M C015 -1.7(10) . . . . ?
C014 C00O C00X F007 -179.6(6) . . . . ?
C014 C00O C00X C015 -1.6(11) . . . . ?
C017 C00S C00T N00A 178.9(6) . . . . ?
C017 C016 C01C C00R -0.6(11) . . . . ?
C018 C01D C01G C01E 0.7(13) . . . . ?
C01B N00E C00H C00Q -0.2(8) . . . . ?
C01B N00E C00H C00U -179.8(5) . . . . ?
C01C C016 C017 C00S 1.5(10) . . . . ?
C01E C00Y C012 C011 179.5(8) . . . . ?
C01E C00Y C012 C018 -2.4(12) . . . . ?
C01F C00N C00U N00F 179.1(6) . . . . ?
C01F C00N C00U C00H 1.0(9) . . . . ?

_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_compound_4b
_database_code_depnum_ccdc_archive 'CCDC 1537576'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_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, C32 H22 Fe N4 O2, C2 H3 N'
_chemical_formula_sum            'C40 H25 F3 Fe I4 N5 O2'
_chemical_formula_weight         1228.10
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.930(5)
_cell_length_b                   12.043(5)
_cell_length_c                   15.325(8)
_cell_angle_alpha                87.97(3)
_cell_angle_beta                 87.94(2)
_cell_angle_gamma                61.717(14)
_cell_volume                     1937.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8617.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1162
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53651
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7896
_reflns_number_total             8863
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.740
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00148(8)
_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   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+5.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00M(H00M), C00O(H00O), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00X(H00X), C010(H010), C013(H013), C015(H015), C016(H016),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J)
2.b Idealised Me refined as rotating group:
 C01I(H01C,H01I,H01K)
;
_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 0.31355(2) 0.34335(2) 0.84651(2) 0.01322(5) Uani 1 1 d . . . . .
I002 I 0.31632(2) 0.84755(2) 0.85740(2) 0.01533(5) Uani 1 1 d . . . . .
I003 I 0.15690(2) 0.17131(2) 0.80443(2) 0.01747(5) Uani 1 1 d . . . . .
I004 I 0.80679(2) 0.35786(2) 0.89964(2) 0.02086(5) Uani 1 1 d . . . . .
Fe05 Fe 0.79631(4) 0.68691(4) 0.64267(3) 0.01088(8) Uani 1 1 d . . . . .
F006 F 0.60424(17) 0.65005(17) 0.90077(12) 0.0204(4) Uani 1 1 d . . . . .
F007 F 0.22303(15) 0.63968(16) 0.84742(12) 0.0171(4) Uani 1 1 d . . . . .
F008 F 0.60096(16) 0.26164(16) 0.89301(13) 0.0207(4) Uani 1 1 d . . . . .
O009 O 0.71378(19) 0.72881(19) 0.53182(13) 0.0157(4) Uani 1 1 d . . . . .
O00A O 0.89391(18) 0.77365(19) 0.62812(14) 0.0153(4) Uani 1 1 d . . . . .
N00B N 0.6279(2) 0.8349(2) 0.69525(15) 0.0119(5) Uani 1 1 d . . . . .
N00C N 0.8340(2) 0.6720(2) 0.78016(15) 0.0119(5) Uani 1 1 d . . . . .
N00D N 0.9662(2) 0.5185(2) 0.61368(15) 0.0122(5) Uani 1 1 d . . . . .
N00E N 0.7386(2) 0.5425(2) 0.65932(15) 0.0136(5) Uani 1 1 d . . . . .
C00F C 0.7751(3) 0.7985(3) 0.91125(18) 0.0123(5) Uani 1 1 d . . . . .
C00G C 0.9669(3) 0.5994(3) 0.90546(19) 0.0160(6) Uani 1 1 d . . . . .
H00G H 1.040687 0.537331 0.930815 0.019 Uiso 1 1 calc R . . . .
C00H C 0.4090(3) 0.4482(3) 0.87172(19) 0.0133(5) Uani 1 1 d . . . . .
N00I N 0.7918(3) 0.0566(3) 0.7553(2) 0.0299(7) Uani 1 1 d . . . . .
C00J C 0.6072(3) 0.4537(3) 0.89769(19) 0.0146(6) Uani 1 1 d . . . . .
C00K C 0.6875(3) 0.9116(3) 0.95249(19) 0.0148(6) Uani 1 1 d . . . . .
H00K H 0.700789 0.926491 1.009362 0.018 Uiso 1 1 calc R . . . .
C00L C 0.4107(3) 0.6496(3) 0.87599(19) 0.0137(5) Uani 1 1 d . . . . .
C00M C 0.5831(3) 0.9991(3) 0.90825(19) 0.0144(6) Uani 1 1 d . . . . .
H00M H 0.527281 1.073854 0.935294 0.017 Uiso 1 1 calc R . . . .
C00N C 0.6406(3) 0.8680(3) 0.78115(18) 0.0116(5) Uani 1 1 d . . . . .
C00O C 0.9373(3) 0.5860(3) 0.82020(19) 0.0145(6) Uani 1 1 d . . . . .
H00O H 0.992353 0.513663 0.790237 0.017 Uiso 1 1 calc R . . . .
C00P C 0.5401(3) 0.5841(3) 0.89261(18) 0.0143(6) Uani 1 1 d . . . . .
C00Q C 0.8868(3) 0.7042(3) 0.95132(19) 0.0147(6) Uani 1 1 d . . . . .
H00Q H 0.905294 0.713621 1.008159 0.018 Uiso 1 1 calc R . . . .
C00R C 0.7518(3) 0.7779(3) 0.82494(18) 0.0117(5) Uani 1 1 d . . . . .
C00S C 0.8284(3) 0.4251(3) 0.63300(17) 0.0124(5) Uani 1 1 d . . . . .
C00T C 0.5391(3) 0.3885(3) 0.88849(19) 0.0144(6) Uani 1 1 d . . . . .
C00U C 0.5613(3) 0.7980(3) 0.4207(2) 0.0174(6) Uani 1 1 d . . . . .
H00U H 0.624003 0.748342 0.380555 0.021 Uiso 1 1 calc R . . . .
C00V C 0.5186(3) 0.8933(3) 0.65668(19) 0.0131(5) Uani 1 1 d . . . . .
H00V H 0.449616 0.951338 0.689242 0.016 Uiso 1 1 calc R . . . .
C00W C 0.3483(3) 0.5790(3) 0.86540(19) 0.0139(6) Uani 1 1 d . . . . .
C00X C 0.5588(3) 0.9778(3) 0.82263(19) 0.0138(6) Uani 1 1 d . . . . .
H00X H 0.487183 1.038253 0.794120 0.017 Uiso 1 1 calc R . . . .
C00Y C 0.4959(3) 0.8755(3) 0.56831(19) 0.0137(6) Uani 1 1 d . . . . .
C00Z C 1.1096(3) 0.6114(3) 0.61238(19) 0.0168(6) Uani 1 1 d . . . . .
C010 C 1.0795(3) 0.5102(3) 0.60576(19) 0.0165(6) Uani 1 1 d . . . . .
H010 H 1.147182 0.430790 0.594752 0.020 Uiso 1 1 calc R . . . .
C011 C 0.9511(3) 0.4086(3) 0.60814(18) 0.0129(5) Uani 1 1 d . . . . .
C012 C 0.5941(3) 0.7976(3) 0.50852(19) 0.0136(5) Uani 1 1 d . . . . .
C013 C 0.5881(3) 0.4647(3) 0.6817(2) 0.0189(6) Uani 1 1 d . . . . .
H013 H 0.506216 0.481039 0.698719 0.023 Uiso 1 1 calc R . . . .
C014 C 0.7999(3) 0.3236(3) 0.62965(19) 0.0161(6) Uani 1 1 d . . . . .
C015 C 0.6755(3) 0.3469(3) 0.6557(2) 0.0185(6) Uani 1 1 d . . . . .
H015 H 0.653502 0.282494 0.655011 0.022 Uiso 1 1 calc R . . . .
C016 C 1.1833(3) 0.7982(3) 0.6305(2) 0.0208(6) Uani 1 1 d . . . . .
H016 H 1.208291 0.859435 0.638453 0.025 Uiso 1 1 calc R . . . .
C017 C 1.0163(3) 0.7380(3) 0.62759(18) 0.0147(6) Uani 1 1 d . . . . .
C018 C 0.8950(3) 0.2052(3) 0.6002(2) 0.0192(6) Uani 1 1 d . . . . .
H018 H 0.877877 0.137778 0.597293 0.023 Uiso 1 1 calc R . . . .
C019 C 1.0566(3) 0.8296(3) 0.6390(2) 0.0189(6) Uani 1 1 d . . . . .
H019 H 0.996892 0.911854 0.652344 0.023 Uiso 1 1 calc R . . . .
C01A C 0.3706(3) 0.9492(3) 0.5376(2) 0.0168(6) Uani 1 1 d . . . . .
H01A H 0.306743 1.000901 0.576361 0.020 Uiso 1 1 calc R . . . .
C01B C 1.0415(3) 0.2912(3) 0.57981(19) 0.0158(6) Uani 1 1 d . . . . .
H01B H 1.122396 0.278339 0.563031 0.019 Uiso 1 1 calc R . . . .
C01C C 0.8548(3) 0.0281(3) 0.8150(2) 0.0236(7) Uani 1 1 d . . . . .
C01D C 0.4376(3) 0.8710(3) 0.3934(2) 0.0189(6) Uani 1 1 d . . . . .
H01D H 0.418482 0.869920 0.335232 0.023 Uiso 1 1 calc R . . . .
C01E C 0.3407(3) 0.9465(3) 0.4521(2) 0.0185(6) Uani 1 1 d . . . . .
H01E H 0.257434 0.994176 0.433657 0.022 Uiso 1 1 calc R . . . .
C01F C 0.6228(3) 0.5607(3) 0.68251(19) 0.0165(6) Uani 1 1 d . . . . .
H01F H 0.562260 0.640564 0.700045 0.020 Uiso 1 1 calc R . . . .
C01G C 1.0125(3) 0.1909(3) 0.57607(19) 0.0179(6) Uani 1 1 d . . . . .
H01G H 1.074857 0.112967 0.556691 0.022 Uiso 1 1 calc R . . . .
C01H C 1.2395(3) 0.5833(3) 0.6029(2) 0.0207(6) Uani 1 1 d . . . . .
H01H H 1.301078 0.500999 0.591550 0.025 Uiso 1 1 calc R . . . .
C01I C 0.9362(4) -0.0096(4) 0.8913(3) 0.0351(9) Uani 1 1 d . . . . .
H01C H 0.988700 0.031060 0.888361 0.053 Uiso 1 1 calc GR . . . .
H01I H 0.989156 -0.099410 0.892177 0.053 Uiso 1 1 calc GR . . . .
H01K H 0.883962 0.014872 0.943545 0.053 Uiso 1 1 calc GR . . . .
C01J C 1.2757(3) 0.6748(3) 0.6100(2) 0.0247(7) Uani 1 1 d . . . . .
H01J H 1.360500 0.655495 0.601302 0.030 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 C00H 2.114(3) . ?
I002 C00L 2.112(3) . ?
I004 C00J 2.097(3) . ?
Fe05 O009 1.923(2) . ?
Fe05 O00A 1.901(2) . ?
Fe05 N00B 2.111(2) . ?
Fe05 N00C 2.154(3) . ?
Fe05 N00D 2.127(2) . ?
Fe05 N00E 2.157(3) . ?
F006 C00P 1.350(3) . ?
F007 C00W 1.351(3) . ?
F008 C00T 1.345(3) . ?
O009 C012 1.322(3) . ?
O00A C017 1.312(3) . ?
N00B C00N 1.422(4) . ?
N00B C00V 1.304(4) . ?
N00C C00O 1.330(4) . ?
N00C C00R 1.374(4) . ?
N00D C010 1.309(4) . ?
N00D C011 1.424(4) . ?
N00E C00S 1.373(4) . ?
N00E C01F 1.328(4) . ?
C00F C00K 1.418(4) . ?
C00F C00Q 1.421(4) . ?
C00F C00R 1.415(4) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.400(4) . ?
C00G C00Q 1.368(4) . ?
C00H C00T 1.396(4) . ?
C00H C00W 1.389(4) . ?
N00I C01C 1.142(5) . ?
C00J C00P 1.385(4) . ?
C00J C00T 1.385(4) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.374(4) . ?
C00L C00P 1.389(4) . ?
C00L C00W 1.386(4) . ?
C00M H00M 0.9300 . ?
C00M C00X 1.412(4) . ?
C00N C00R 1.427(4) . ?
C00N C00X 1.378(4) . ?
C00O H00O 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00S C011 1.420(4) . ?
C00S C014 1.418(4) . ?
C00U H00U 0.9300 . ?
C00U C012 1.414(4) . ?
C00U C01D 1.384(4) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.434(4) . ?
C00X H00X 0.9300 . ?
C00Y C012 1.427(4) . ?
C00Y C01A 1.417(4) . ?
C00Z C010 1.431(4) . ?
C00Z C017 1.419(4) . ?
C00Z C01H 1.424(4) . ?
C010 H010 0.9300 . ?
C011 C01B 1.384(4) . ?
C013 H013 0.9300 . ?
C013 C015 1.366(4) . ?
C013 C01F 1.401(4) . ?
C014 C015 1.418(4) . ?
C014 C018 1.414(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C019 1.376(4) . ?
C016 C01J 1.407(5) . ?
C017 C019 1.415(4) . ?
C018 H018 0.9300 . ?
C018 C01G 1.367(4) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01E 1.375(4) . ?
C01B H01B 0.9300 . ?
C01B C01G 1.408(4) . ?
C01C C01I 1.463(5) . ?
C01D H01D 0.9300 . ?
C01D C01E 1.400(5) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01J 1.369(5) . ?
C01I H01C 0.9600 . ?
C01I H01I 0.9600 . ?
C01I H01K 0.9600 . ?
C01J H01J 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
O009 Fe05 N00B 87.20(9) . . ?
O009 Fe05 N00C 163.67(9) . . ?
O009 Fe05 N00D 101.68(9) . . ?
O009 Fe05 N00E 87.85(9) . . ?
O00A Fe05 O009 99.12(9) . . ?
O00A Fe05 N00B 98.63(10) . . ?
O00A Fe05 N00C 87.84(9) . . ?
O00A Fe05 N00D 87.30(10) . . ?
O00A Fe05 N00E 163.68(9) . . ?
N00B Fe05 N00C 77.11(9) . . ?
N00B Fe05 N00D 168.48(9) . . ?
N00B Fe05 N00E 96.42(10) . . ?
N00C Fe05 N00E 89.41(9) . . ?
N00D Fe05 N00C 93.35(9) . . ?
N00D Fe05 N00E 76.80(10) . . ?
C012 O009 Fe05 133.39(19) . . ?
C017 O00A Fe05 133.90(19) . . ?
C00N N00B Fe05 113.95(17) . . ?
C00V N00B Fe05 125.9(2) . . ?
C00V N00B C00N 120.1(2) . . ?
C00O N00C Fe05 127.1(2) . . ?
C00O N00C C00R 118.5(2) . . ?
C00R N00C Fe05 113.07(18) . . ?
C010 N00D Fe05 124.6(2) . . ?
C010 N00D C011 120.2(2) . . ?
C011 N00D Fe05 115.03(18) . . ?
C00S N00E Fe05 114.55(18) . . ?
C01F N00E Fe05 126.0(2) . . ?
C01F N00E C00S 119.0(3) . . ?
C00K C00F C00Q 123.7(3) . . ?
C00R C00F C00K 118.8(3) . . ?
C00R C00F C00Q 117.6(3) . . ?
C00O C00G H00G 120.1 . . ?
C00Q C00G H00G 120.1 . . ?
C00Q C00G C00O 119.7(3) . . ?
C00T C00H I001 121.3(2) . . ?
C00W C00H I001 121.8(2) . . ?
C00W C00H C00T 116.7(3) . . ?
C00P C00J I004 121.4(2) . . ?
C00T C00J I004 120.7(2) . . ?
C00T C00J C00P 117.2(3) . . ?
C00F C00K H00K 120.1 . . ?
C00M C00K C00F 119.9(3) . . ?
C00M C00K H00K 120.1 . . ?
C00P C00L I002 121.3(2) . . ?
C00W C00L I002 121.3(2) . . ?
C00W C00L C00P 117.3(3) . . ?
C00K C00M H00M 119.3 . . ?
C00K C00M C00X 121.4(3) . . ?
C00X C00M H00M 119.3 . . ?
N00B C00N C00R 114.8(2) . . ?
C00X C00N N00B 126.1(3) . . ?
C00X C00N C00R 119.1(3) . . ?
N00C C00O C00G 122.9(3) . . ?
N00C C00O H00O 118.5 . . ?
C00G C00O H00O 118.5 . . ?
F006 C00P C00J 118.5(3) . . ?
F006 C00P C00L 118.6(3) . . ?
C00J C00P C00L 122.8(3) . . ?
C00F C00Q H00Q 120.3 . . ?
C00G C00Q C00F 119.3(3) . . ?
C00G C00Q H00Q 120.3 . . ?
N00C C00R C00F 122.0(3) . . ?
N00C C00R C00N 117.5(3) . . ?
C00F C00R C00N 120.5(3) . . ?
N00E C00S C011 117.7(3) . . ?
N00E C00S C014 121.5(3) . . ?
C014 C00S C011 120.8(3) . . ?
F008 C00T C00H 118.0(2) . . ?
F008 C00T C00J 119.0(3) . . ?
C00J C00T C00H 123.0(3) . . ?
C012 C00U H00U 119.4 . . ?
C01D C00U H00U 119.4 . . ?
C01D C00U C012 121.2(3) . . ?
N00B C00V H00V 117.3 . . ?
N00B C00V C00Y 125.5(3) . . ?
C00Y C00V H00V 117.3 . . ?
F007 C00W C00H 118.3(2) . . ?
F007 C00W C00L 118.8(3) . . ?
C00L C00W C00H 123.0(3) . . ?
C00M C00X H00X 119.9 . . ?
C00N C00X C00M 120.3(3) . . ?
C00N C00X H00X 119.9 . . ?
C012 C00Y C00V 123.5(3) . . ?
C01A C00Y C00V 117.2(3) . . ?
C01A C00Y C012 119.0(3) . . ?
C017 C00Z C010 123.2(3) . . ?
C017 C00Z C01H 118.6(3) . . ?
C01H C00Z C010 118.2(3) . . ?
N00D C010 C00Z 126.4(3) . . ?
N00D C010 H010 116.8 . . ?
C00Z C010 H010 116.8 . . ?
C00S C011 N00D 115.0(2) . . ?
C01B C011 N00D 126.8(3) . . ?
C01B C011 C00S 118.1(3) . . ?
O009 C012 C00U 119.5(3) . . ?
O009 C012 C00Y 122.4(3) . . ?
C00U C012 C00Y 118.0(3) . . ?
C015 C013 H013 120.2 . . ?
C015 C013 C01F 119.5(3) . . ?
C01F C013 H013 120.2 . . ?
C00S C014 C015 117.7(3) . . ?
C018 C014 C00S 119.2(3) . . ?
C018 C014 C015 123.2(3) . . ?
C013 C015 C014 119.6(3) . . ?
C013 C015 H015 120.2 . . ?
C014 C015 H015 120.2 . . ?
C019 C016 H016 119.5 . . ?
C019 C016 C01J 121.0(3) . . ?
C01J C016 H016 119.5 . . ?
O00A C017 C00Z 122.2(3) . . ?
O00A C017 C019 118.9(3) . . ?
C019 C017 C00Z 118.9(3) . . ?
C014 C018 H018 120.3 . . ?
C01G C018 C014 119.4(3) . . ?
C01G C018 H018 120.3 . . ?
C016 C019 C017 120.5(3) . . ?
C016 C019 H019 119.7 . . ?
C017 C019 H019 119.7 . . ?
C00Y C01A H01A 119.0 . . ?
C01E C01A C00Y 121.9(3) . . ?
C01E C01A H01A 119.0 . . ?
C011 C01B H01B 119.6 . . ?
C011 C01B C01G 120.8(3) . . ?
C01G C01B H01B 119.6 . . ?
N00I C01C C01I 179.5(4) . . ?
C00U C01D H01D 119.5 . . ?
C00U C01D C01E 120.9(3) . . ?
C01E C01D H01D 119.5 . . ?
C01A C01E C01D 119.0(3) . . ?
C01A C01E H01E 120.5 . . ?
C01D C01E H01E 120.5 . . ?
N00E C01F C013 122.8(3) . . ?
N00E C01F H01F 118.6 . . ?
C013 C01F H01F 118.6 . . ?
C018 C01G C01B 121.7(3) . . ?
C018 C01G H01G 119.2 . . ?
C01B C01G H01G 119.2 . . ?
C00Z C01H H01H 119.3 . . ?
C01J C01H C00Z 121.5(3) . . ?
C01J C01H H01H 119.3 . . ?
C01C C01I H01C 109.5 . . ?
C01C C01I H01I 109.5 . . ?
C01C C01I H01K 109.5 . . ?
H01C C01I H01I 109.5 . . ?
H01C C01I H01K 109.5 . . ?
H01I C01I H01K 109.5 . . ?
C016 C01J H01J 120.3 . . ?
C01H C01J C016 119.3(3) . . ?
C01H C01J H01J 120.3 . . ?

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
I001 C00H C00T F008 -3.6(4) . . . . ?
I001 C00H C00T C00J 174.2(2) . . . . ?
I001 C00H C00W F007 3.8(4) . . . . ?
I001 C00H C00W C00L -175.7(2) . . . . ?
I002 C00L C00P F006 3.0(4) . . . . ?
I002 C00L C00P C00J -174.3(2) . . . . ?
I002 C00L C00W F007 -3.6(4) . . . . ?
I002 C00L C00W C00H 175.9(2) . . . . ?
I004 C00J C00P F006 -8.8(4) . . . . ?
I004 C00J C00P C00L 168.5(2) . . . . ?
I004 C00J C00T F008 9.2(4) . . . . ?
I004 C00J C00T C00H -168.6(2) . . . . ?
Fe05 O009 C012 C00U -172.4(2) . . . . ?
Fe05 O009 C012 C00Y 9.6(4) . . . . ?
Fe05 O00A C017 C00Z 20.0(4) . . . . ?
Fe05 O00A C017 C019 -162.7(2) . . . . ?
Fe05 N00B C00N C00R -14.8(3) . . . . ?
Fe05 N00B C00N C00X 163.2(2) . . . . ?
Fe05 N00B C00V C00Y -6.1(4) . . . . ?
Fe05 N00C C00O C00G 165.1(2) . . . . ?
Fe05 N00C C00R C00F -166.9(2) . . . . ?
Fe05 N00C C00R C00N 13.0(3) . . . . ?
Fe05 N00D C010 C00Z -1.9(4) . . . . ?
Fe05 N00D C011 C00S -7.2(3) . . . . ?
Fe05 N00D C011 C01B 171.4(2) . . . . ?
Fe05 N00E C00S C011 7.1(3) . . . . ?
Fe05 N00E C00S C014 -172.2(2) . . . . ?
Fe05 N00E C01F C013 171.9(2) . . . . ?
O00A C017 C019 C016 -173.7(3) . . . . ?
N00B C00N C00R N00C 0.9(4) . . . . ?
N00B C00N C00R C00F -179.1(2) . . . . ?
N00B C00N C00X C00M -179.7(3) . . . . ?
N00B C00V C00Y C012 -5.2(4) . . . . ?
N00B C00V C00Y C01A -179.1(3) . . . . ?
N00D C011 C01B C01G -178.7(3) . . . . ?
N00E C00S C011 N00D 0.0(4) . . . . ?
N00E C00S C011 C01B -178.7(2) . . . . ?
N00E C00S C014 C015 -0.9(4) . . . . ?
N00E C00S C014 C018 178.6(3) . . . . ?
C00F C00K C00M C00X 1.5(4) . . . . ?
C00K C00F C00Q C00G -178.6(3) . . . . ?
C00K C00F C00R N00C 178.4(3) . . . . ?
C00K C00F C00R C00N -1.6(4) . . . . ?
C00K C00M C00X C00N -0.4(4) . . . . ?
C00N N00B C00V C00Y 175.0(3) . . . . ?
C00O N00C C00R C00F 1.0(4) . . . . ?
C00O N00C C00R C00N -179.0(2) . . . . ?
C00O C00G C00Q C00F -0.5(4) . . . . ?
C00P C00J C00T F008 180.0(3) . . . . ?
C00P C00J C00T C00H 2.2(4) . . . . ?
C00P C00L C00W F007 -178.7(2) . . . . ?
C00P C00L C00W C00H 0.8(4) . . . . ?
C00Q C00F C00K C00M 178.6(3) . . . . ?
C00Q C00F C00R N00C -0.8(4) . . . . ?
C00Q C00F C00R C00N 179.2(2) . . . . ?
C00Q C00G C00O N00C 0.7(5) . . . . ?
C00R N00C C00O C00G -0.9(4) . . . . ?
C00R C00F C00K C00M -0.5(4) . . . . ?
C00R C00F C00Q C00G 0.5(4) . . . . ?
C00R C00N C00X C00M -1.7(4) . . . . ?
C00S N00E C01F C013 0.3(4) . . . . ?
C00S C011 C01B C01G -0.2(4) . . . . ?
C00S C014 C015 C013 0.7(4) . . . . ?
C00S C014 C018 C01G 0.4(4) . . . . ?
C00T C00H C00W F007 178.7(2) . . . . ?
C00T C00H C00W C00L -0.8(4) . . . . ?
C00T C00J C00P F006 -179.6(3) . . . . ?
C00T C00J C00P C00L -2.2(4) . . . . ?
C00U C01D C01E C01A 1.2(4) . . . . ?
C00V N00B C00N C00R 164.1(2) . . . . ?
C00V N00B C00N C00X -17.8(4) . . . . ?
C00V C00Y C012 O009 4.4(4) . . . . ?
C00V C00Y C012 C00U -173.6(3) . . . . ?
C00V C00Y C01A C01E 175.0(3) . . . . ?
C00W C00H C00T F008 -178.5(3) . . . . ?
C00W C00H C00T C00J -0.8(4) . . . . ?
C00W C00L C00P F006 178.1(2) . . . . ?
C00W C00L C00P C00J 0.8(4) . . . . ?
C00X C00N C00R N00C -177.3(2) . . . . ?
C00X C00N C00R C00F 2.7(4) . . . . ?
C00Y C01A C01E C01D -1.5(4) . . . . ?
C00Z C017 C019 C016 3.7(4) . . . . ?
C00Z C01H C01J C016 2.5(5) . . . . ?
C010 N00D C011 C00S 169.3(3) . . . . ?
C010 N00D C011 C01B -12.2(4) . . . . ?
C010 C00Z C017 O00A -6.9(5) . . . . ?
C010 C00Z C017 C019 175.7(3) . . . . ?
C010 C00Z C01H C01J -178.8(3) . . . . ?
C011 N00D C010 C00Z -178.1(3) . . . . ?
C011 C00S C014 C015 179.9(3) . . . . ?
C011 C00S C014 C018 -0.7(4) . . . . ?
C011 C01B C01G C018 -0.1(5) . . . . ?
C012 C00U C01D C01E -0.2(4) . . . . ?
C012 C00Y C01A C01E 0.9(4) . . . . ?
C014 C00S C011 N00D 179.3(2) . . . . ?
C014 C00S C011 C01B 0.6(4) . . . . ?
C014 C018 C01G C01B 0.1(5) . . . . ?
C015 C013 C01F N00E -0.4(5) . . . . ?
C015 C014 C018 C01G 179.8(3) . . . . ?
C017 C00Z C010 N00D -1.0(5) . . . . ?
C017 C00Z C01H C01J 1.4(5) . . . . ?
C018 C014 C015 C013 -178.7(3) . . . . ?
C019 C016 C01J C01H -3.4(5) . . . . ?
C01A C00Y C012 O009 178.2(3) . . . . ?
C01A C00Y C012 C00U 0.1(4) . . . . ?
C01D C00U C012 O009 -178.5(3) . . . . ?
C01D C00U C012 C00Y -0.4(4) . . . . ?
C01F N00E C00S C011 179.7(2) . . . . ?
C01F N00E C00S C014 0.4(4) . . . . ?
C01F C013 C015 C014 -0.2(5) . . . . ?
C01H C00Z C010 N00D 179.2(3) . . . . ?
C01H C00Z C017 O00A 172.8(3) . . . . ?
C01H C00Z C017 C019 -4.5(4) . . . . ?
C01J C016 C019 C017 0.3(5) . . . . ?

_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_compound_3a
_database_code_depnum_ccdc_archive 'CCDC 1537578'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_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, C32 H22 Fe N4 O2, Cl'
_chemical_formula_sum            'C38 H22 Cl F3 Fe I3 N4 O2'
_chemical_formula_weight         1095.59
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.329(2)
_cell_length_b                   11.1082(13)
_cell_length_c                   22.030(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.428(6)
_cell_angle_gamma                90
_cell_volume                     3700.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014) was used for absorption correction. wR2(int) was 0.1129 before and 0.0807 after correction. The Ratio of minimum to maximum transmission is 0.6514. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108304
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.211
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 venture'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             7412
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.967
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00110(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   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.131
_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)+45.8130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1384
_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:
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010), C012(H012), C014(H014),
 C015(H015), C018(H018), C019(H019), 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 0.80920(4) 0.73237(5) 0.40853(3) 0.04874(19) Uani 1 1 d . . . . .
I002 I 0.82437(5) 1.27752(5) 0.40317(3) 0.0557(2) Uani 1 1 d . . . . .
I03 I 0.95004(7) 1.00966(8) 0.63908(3) 0.0887(3) Uani 1 1 d . . . . .
Fe04 Fe 0.67905(8) 0.40235(11) 0.60636(5) 0.0425(3) Uani 1 1 d . . . . .
Cl05 Cl 0.77086(16) 0.50831(19) 0.32564(11) 0.0569(6) Uani 1 1 d . . . . .
F006 F 0.7942(4) 1.0033(5) 0.3631(2) 0.0630(14) Uani 1 1 d . . . . .
F007 F 0.8866(5) 0.7985(5) 0.5476(2) 0.0789(19) Uani 1 1 d . . . . .
O008 O 0.5701(4) 0.3816(6) 0.6354(3) 0.0622(18) Uani 1 1 d . . . . .
F009 F 0.9111(4) 1.2174(5) 0.5409(2) 0.0725(17) Uani 1 1 d . . . . .
N00A N 0.8133(4) 0.4271(6) 0.5998(3) 0.0402(15) Uani 1 1 d . . . . .
N00B N 0.7393(4) 0.2989(6) 0.6782(3) 0.0392(15) Uani 1 1 d . . . . .
N00C N 0.6319(4) 0.5117(6) 0.5330(3) 0.0434(16) Uani 1 1 d . . . . .
O00D O 0.6673(5) 0.2694(6) 0.5526(3) 0.0656(18) Uani 1 1 d . . . . .
N00E N 0.6973(5) 0.5728(7) 0.6474(3) 0.0496(18) Uani 1 1 d . . . . .
C00F C 0.8505(6) 1.1150(7) 0.4504(4) 0.0431(19) Uani 1 1 d . . . . .
C00G C 0.8702(5) 0.3791(7) 0.6480(4) 0.0398(17) Uani 1 1 d . . . . .
C00H C 0.8398(6) 0.8965(7) 0.4536(4) 0.0424(19) Uani 1 1 d . . . . .
C00I C 0.8333(5) 0.3079(8) 0.6908(3) 0.0401(18) Uani 1 1 d . . . . .
C00J C 0.5448(6) 0.2885(9) 0.6651(4) 0.050(2) Uani 1 1 d . . . . .
C00K C 0.8285(6) 1.0060(7) 0.4236(4) 0.046(2) Uani 1 1 d . . . . .
C00L C 0.6047(5) 0.2045(8) 0.6976(4) 0.047(2) Uani 1 1 d . . . . .
C00M C 0.8465(6) 0.4923(8) 0.5592(4) 0.048(2) Uani 1 1 d . . . . .
H00M H 0.808431 0.521654 0.525176 0.058 Uiso 1 1 calc R . . . .
C00N C 0.6000(6) 0.4745(8) 0.4775(4) 0.0455(19) Uani 1 1 d . . . . .
H00N H 0.576972 0.532462 0.448793 0.055 Uiso 1 1 calc R . . . .
C00O C 0.6990(6) 0.2164(8) 0.7046(4) 0.047(2) Uani 1 1 d . . . . .
H00O H 0.733480 0.161305 0.729757 0.057 Uiso 1 1 calc R . . . .
C00P C 0.8866(6) 1.1113(8) 0.5120(4) 0.050(2) Uani 1 1 d . . . . .
C00Q C 0.8875(5) 0.2579(9) 0.7394(4) 0.049(2) Uani 1 1 d . . . . .
H00Q H 0.863808 0.209998 0.767320 0.059 Uiso 1 1 calc R . . . .
C00R C 0.8753(6) 0.9013(8) 0.5159(4) 0.052(2) Uani 1 1 d . . . . .
C00S C 0.8997(7) 1.0082(8) 0.5465(4) 0.054(2) Uani 1 1 d . . . . .
C00T C 0.9930(6) 0.4752(7) 0.6127(5) 0.054(2) Uani 1 1 d . . . . .
H00T H 1.052754 0.494406 0.617091 0.065 Uiso 1 1 calc R . . . .
C00U C 1.0162(6) 0.3491(9) 0.7074(4) 0.057(2) Uani 1 1 d . . . . .
H00U H 1.076829 0.363140 0.714023 0.069 Uiso 1 1 calc R . . . .
C00V C 0.9793(6) 0.2788(10) 0.7476(4) 0.057(2) Uani 1 1 d . . . . .
H00V H 1.015604 0.244197 0.780976 0.069 Uiso 1 1 calc R . . . .
C00W C 0.5716(6) 0.1065(10) 0.7270(4) 0.060(2) Uani 1 1 d . . . . .
H00W H 0.611118 0.052526 0.749005 0.072 Uiso 1 1 calc R . . . .
C00X C 0.9623(5) 0.3995(9) 0.6564(4) 0.054(2) Uani 1 1 d . . . . .
C00Y C 0.6334(6) 0.6366(8) 0.5463(4) 0.052(2) Uani 1 1 d . . . . .
C00Z C 0.9367(6) 0.5194(9) 0.5651(5) 0.061(3) Uani 1 1 d . . . . .
H00Z H 0.957343 0.567882 0.536134 0.073 Uiso 1 1 calc R . . . .
C010 C 0.4825(7) 0.0881(11) 0.7243(5) 0.072(3) Uani 1 1 d . . . . .
H010 H 0.461213 0.019887 0.741463 0.087 Uiso 1 1 calc R . . . .
C011 C 0.6714(6) 0.6657(9) 0.6075(4) 0.056(2) Uani 1 1 d . . . . .
C012 C 0.4548(6) 0.2707(11) 0.6666(5) 0.064(3) Uani 1 1 d . . . . .
H012 H 0.414105 0.326648 0.647647 0.077 Uiso 1 1 calc R . . . .
C013 C 0.5977(6) 0.3552(9) 0.4578(4) 0.054(2) Uani 1 1 d . . . . .
C014 C 0.4252(7) 0.1745(12) 0.6950(5) 0.071(3) Uani 1 1 d . . . . .
H014 H 0.364793 0.166097 0.694792 0.085 Uiso 1 1 calc R . . . .
C015 C 0.7349(7) 0.5967(12) 0.7028(5) 0.073(3) Uani 1 1 d . . . . .
H015 H 0.752424 0.533230 0.729492 0.087 Uiso 1 1 calc R . . . .
C016 C 0.6328(7) 0.2592(9) 0.4946(4) 0.058(2) Uani 1 1 d . . . . .
C017 C 0.6827(8) 0.7851(10) 0.6275(6) 0.075(3) Uani 1 1 d . . . . .
C018 C 0.5614(7) 0.3339(11) 0.3957(4) 0.072(3) Uani 1 1 d . . . . .
H018 H 0.539118 0.398463 0.371083 0.086 Uiso 1 1 calc R . . . .
C019 C 0.7504(8) 0.7157(13) 0.7244(6) 0.084(4) Uani 1 1 d . . . . .
H019 H 0.778447 0.730069 0.764444 0.101 Uiso 1 1 calc R . . . .
C01A C 0.6320(8) 0.1402(10) 0.4673(5) 0.075(3) Uani 1 1 d . . . . .
H01A H 0.657305 0.075476 0.490644 0.090 Uiso 1 1 calc R . . . .
C01B C 0.7239(9) 0.8081(14) 0.6863(7) 0.095(4) Uani 1 1 d . . . . .
H01B H 0.733620 0.887063 0.699734 0.113 Uiso 1 1 calc R . . . .
C01C C 0.6000(8) 0.7278(10) 0.5074(6) 0.078(3) Uani 1 1 d . . . . .
H01C H 0.571816 0.710809 0.467681 0.093 Uiso 1 1 calc R . . . .
C01D C 0.5581(9) 0.2228(14) 0.3711(6) 0.097(4) Uani 1 1 d . . . . .
H01D H 0.532384 0.210294 0.330372 0.116 Uiso 1 1 calc R . . . .
C01E C 0.5949(10) 0.1238(12) 0.4087(7) 0.097(4) Uani 1 1 d . . . . .
H01E H 0.592855 0.046774 0.391922 0.116 Uiso 1 1 calc R . . . .
C01F C 0.6089(12) 0.8491(11) 0.5286(7) 0.113(5) Uani 1 1 d . . . . .
H01F H 0.584902 0.910850 0.502663 0.135 Uiso 1 1 calc R . . . .
C01G C 0.6523(10) 0.8770(11) 0.5869(7) 0.104(5) Uani 1 1 d . . . . .
H01G H 0.661189 0.956940 0.598782 0.125 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 C00H 2.092(7) . ?
I002 C00F 2.090(8) . ?
I03 C00S 2.060(8) . ?
Fe04 O008 1.898(6) . ?
Fe04 N00A 2.104(6) . ?
Fe04 N00B 2.049(6) . ?
Fe04 N00C 2.056(7) . ?
Fe04 O00D 1.883(7) . ?
Fe04 N00E 2.097(8) . ?
F006 C00K 1.350(10) . ?
F007 C00R 1.336(10) . ?
O008 C00J 1.315(11) . ?
F009 C00P 1.363(10) . ?
N00A C00G 1.369(10) . ?
N00A C00M 1.316(10) . ?
N00B C00I 1.426(9) . ?
N00B C00O 1.295(10) . ?
N00C C00N 1.308(10) . ?
N00C C00Y 1.417(11) . ?
O00D C016 1.306(11) . ?
N00E C011 1.371(13) . ?
N00E C015 1.288(12) . ?
C00F C00K 1.366(11) . ?
C00F C00P 1.379(11) . ?
C00G C00I 1.418(11) . ?
C00G C00X 1.412(11) . ?
C00H C00K 1.381(11) . ?
C00H C00R 1.392(11) . ?
C00I C00Q 1.361(11) . ?
C00J C00L 1.418(12) . ?
C00J C012 1.400(12) . ?
C00L C00O 1.435(11) . ?
C00L C00W 1.404(13) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.401(12) . ?
C00N H00N 0.9300 . ?
C00N C013 1.393(12) . ?
C00O H00O 0.9300 . ?
C00P C00S 1.371(12) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.409(12) . ?
C00R C00S 1.385(12) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.416(13) . ?
C00T C00Z 1.336(14) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.370(14) . ?
C00U C00X 1.398(13) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C010 1.372(13) . ?
C00Y C011 1.416(13) . ?
C00Y C01C 1.371(14) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C014 1.387(15) . ?
C011 C017 1.399(14) . ?
C012 H012 0.9300 . ?
C012 C014 1.352(15) . ?
C013 C016 1.394(13) . ?
C013 C018 1.409(12) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C019 1.412(16) . ?
C016 C01A 1.451(14) . ?
C017 C01B 1.368(17) . ?
C017 C01G 1.387(18) . ?
C018 H018 0.9300 . ?
C018 C01D 1.346(17) . ?
C019 H019 0.9300 . ?
C019 C01B 1.346(19) . ?
C01A H01A 0.9300 . ?
C01A C01E 1.336(16) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01F 1.425(16) . ?
C01D H01D 0.9300 . ?
C01D C01E 1.435(18) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01G 1.380(19) . ?
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 Fe04 N00A 164.5(3) . . ?
O008 Fe04 N00B 89.0(3) . . ?
O008 Fe04 N00C 96.9(3) . . ?
O008 Fe04 N00E 91.6(3) . . ?
N00B Fe04 N00A 78.7(3) . . ?
N00B Fe04 N00C 173.9(3) . . ?
N00B Fe04 N00E 99.3(3) . . ?
N00C Fe04 N00A 95.2(3) . . ?
N00C Fe04 N00E 79.1(3) . . ?
O00D Fe04 O008 96.7(3) . . ?
O00D Fe04 N00A 93.1(3) . . ?
O00D Fe04 N00B 91.7(3) . . ?
O00D Fe04 N00C 89.1(3) . . ?
O00D Fe04 N00E 166.3(3) . . ?
N00E Fe04 N00A 81.3(3) . . ?
C00J O008 Fe04 127.6(6) . . ?
C00G N00A Fe04 113.7(5) . . ?
C00M N00A Fe04 127.6(6) . . ?
C00M N00A C00G 118.3(7) . . ?
C00I N00B Fe04 115.1(5) . . ?
C00O N00B Fe04 123.8(6) . . ?
C00O N00B C00I 120.2(7) . . ?
C00N N00C Fe04 125.3(6) . . ?
C00N N00C C00Y 119.6(7) . . ?
C00Y N00C Fe04 115.1(6) . . ?
C016 O00D Fe04 131.7(6) . . ?
C011 N00E Fe04 113.5(6) . . ?
C015 N00E Fe04 127.0(8) . . ?
C015 N00E C011 119.3(10) . . ?
C00K C00F I002 122.4(6) . . ?
C00K C00F C00P 115.5(7) . . ?
C00P C00F I002 122.0(6) . . ?
N00A C00G C00I 117.4(7) . . ?
N00A C00G C00X 122.4(8) . . ?
C00X C00G C00I 120.1(8) . . ?
C00K C00H I001 122.6(6) . . ?
C00K C00H C00R 115.9(7) . . ?
C00R C00H I001 121.5(6) . . ?
C00G C00I N00B 114.2(7) . . ?
C00Q C00I N00B 126.3(7) . . ?
C00Q C00I C00G 119.5(7) . . ?
O008 C00J C00L 123.3(8) . . ?
O008 C00J C012 119.7(8) . . ?
C012 C00J C00L 117.0(8) . . ?
F006 C00K C00F 118.4(7) . . ?
F006 C00K C00H 116.8(7) . . ?
C00F C00K C00H 124.8(8) . . ?
C00J C00L C00O 123.5(8) . . ?
C00W C00L C00J 119.4(8) . . ?
C00W C00L C00O 117.1(8) . . ?
N00A C00M H00M 118.6 . . ?
N00A C00M C00Z 122.7(9) . . ?
C00Z C00M H00M 118.6 . . ?
N00C C00N H00N 117.3 . . ?
N00C C00N C013 125.3(8) . . ?
C013 C00N H00N 117.3 . . ?
N00B C00O C00L 124.3(8) . . ?
N00B C00O H00O 117.9 . . ?
C00L C00O H00O 117.9 . . ?
F009 C00P C00F 117.9(8) . . ?
F009 C00P C00S 117.4(8) . . ?
C00S C00P C00F 124.6(8) . . ?
C00I C00Q H00Q 120.0 . . ?
C00I C00Q C00V 120.1(9) . . ?
C00V C00Q H00Q 120.0 . . ?
F007 C00R C00H 118.7(8) . . ?
F007 C00R C00S 118.5(8) . . ?
C00S C00R C00H 122.9(8) . . ?
C00P C00S I03 122.6(7) . . ?
C00P C00S C00R 116.3(7) . . ?
C00R C00S I03 121.1(7) . . ?
C00X C00T H00T 119.8 . . ?
C00Z C00T H00T 119.8 . . ?
C00Z C00T C00X 120.5(9) . . ?
C00V C00U H00U 120.2 . . ?
C00V C00U C00X 119.7(8) . . ?
C00X C00U H00U 120.2 . . ?
C00Q C00V H00V 119.3 . . ?
C00U C00V C00Q 121.4(8) . . ?
C00U C00V H00V 119.3 . . ?
C00L C00W H00W 119.1 . . ?
C010 C00W C00L 121.8(10) . . ?
C010 C00W H00W 119.1 . . ?
C00G C00X C00T 116.3(9) . . ?
C00U C00X C00G 119.2(9) . . ?
C00U C00X C00T 124.5(8) . . ?
C011 C00Y N00C 114.2(8) . . ?
C01C C00Y N00C 127.1(9) . . ?
C01C C00Y C011 118.7(9) . . ?
C00M C00Z H00Z 120.2 . . ?
C00T C00Z C00M 119.7(9) . . ?
C00T C00Z H00Z 120.2 . . ?
C00W C010 H010 121.1 . . ?
C00W C010 C014 117.9(10) . . ?
C014 C010 H010 121.1 . . ?
N00E C011 C00Y 118.0(9) . . ?
N00E C011 C017 120.2(10) . . ?
C017 C011 C00Y 121.8(10) . . ?
C00J C012 H012 119.0 . . ?
C014 C012 C00J 122.0(9) . . ?
C014 C012 H012 119.0 . . ?
C00N C013 C016 124.0(8) . . ?
C00N C013 C018 116.6(9) . . ?
C016 C013 C018 119.3(9) . . ?
C010 C014 H014 119.1 . . ?
C012 C014 C010 121.8(9) . . ?
C012 C014 H014 119.1 . . ?
N00E C015 H015 118.7 . . ?
N00E C015 C019 122.5(13) . . ?
C019 C015 H015 118.7 . . ?
O00D C016 C013 124.0(9) . . ?
O00D C016 C01A 117.3(9) . . ?
C013 C016 C01A 118.7(9) . . ?
C01B C017 C011 119.3(12) . . ?
C01B C017 C01G 121.8(12) . . ?
C01G C017 C011 118.9(11) . . ?
C013 C018 H018 119.1 . . ?
C01D C018 C013 121.9(11) . . ?
C01D C018 H018 119.1 . . ?
C015 C019 H019 120.5 . . ?
C01B C019 C015 119.1(11) . . ?
C01B C019 H019 120.5 . . ?
C016 C01A H01A 120.1 . . ?
C01E C01A C016 119.8(11) . . ?
C01E C01A H01A 120.1 . . ?
C017 C01B H01B 120.2 . . ?
C019 C01B C017 119.5(13) . . ?
C019 C01B H01B 120.2 . . ?
C00Y C01C H01C 120.4 . . ?
C00Y C01C C01F 119.2(12) . . ?
C01F C01C H01C 120.4 . . ?
C018 C01D H01D 120.5 . . ?
C018 C01D C01E 119.0(11) . . ?
C01E C01D H01D 120.5 . . ?
C01A C01E C01D 121.2(11) . . ?
C01A C01E H01E 119.4 . . ?
C01D C01E H01E 119.4 . . ?
C01C C01F H01F 119.2 . . ?
C01G C01F C01C 121.5(13) . . ?
C01G C01F H01F 119.2 . . ?
C017 C01G H01G 120.2 . . ?
C01F C01G C017 119.6(11) . . ?
C01F C01G H01G 120.2 . . ?

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
I001 C00H C00K F006 1.6(12) . . . . ?
I001 C00H C00K C00F -177.5(7) . . . . ?
I001 C00H C00R F007 -2.5(13) . . . . ?
I001 C00H C00R C00S 177.3(8) . . . . ?
I002 C00F C00K F006 4.6(12) . . . . ?
I002 C00F C00K C00H -176.3(7) . . . . ?
I002 C00F C00P F009 -4.6(12) . . . . ?
I002 C00F C00P C00S 175.3(8) . . . . ?
Fe04 O008 C00J C00L 21.0(13) . . . . ?
Fe04 O008 C00J C012 -160.5(7) . . . . ?
Fe04 N00A C00G C00I 7.6(9) . . . . ?
Fe04 N00A C00G C00X -171.6(6) . . . . ?
Fe04 N00A C00M C00Z 168.7(7) . . . . ?
Fe04 N00B C00I C00G -5.3(9) . . . . ?
Fe04 N00B C00I C00Q 173.1(7) . . . . ?
Fe04 N00B C00O C00L -15.1(12) . . . . ?
Fe04 N00C C00N C013 -4.2(13) . . . . ?
Fe04 N00C C00Y C011 3.0(10) . . . . ?
Fe04 N00C C00Y C01C -174.7(9) . . . . ?
Fe04 O00D C016 C013 2.5(16) . . . . ?
Fe04 O00D C016 C01A -177.9(8) . . . . ?
Fe04 N00E C011 C00Y 2.5(10) . . . . ?
Fe04 N00E C011 C017 -177.6(8) . . . . ?
Fe04 N00E C015 C019 174.6(8) . . . . ?
F007 C00R C00S I03 -1.2(13) . . . . ?
F007 C00R C00S C00P -179.8(9) . . . . ?
O008 Fe04 O00D C016 90.3(9) . . . . ?
O008 C00J C00L C00O 4.0(14) . . . . ?
O008 C00J C00L C00W -178.8(9) . . . . ?
O008 C00J C012 C014 178.0(10) . . . . ?
F009 C00P C00S I03 2.1(13) . . . . ?
F009 C00P C00S C00R -179.2(9) . . . . ?
N00A Fe04 O008 C00J -67.8(14) . . . . ?
N00A Fe04 O00D C016 -101.7(9) . . . . ?
N00A C00G C00I N00B -1.7(11) . . . . ?
N00A C00G C00I C00Q 179.8(8) . . . . ?
N00A C00G C00X C00T 1.4(12) . . . . ?
N00A C00G C00X C00U 178.9(8) . . . . ?
N00A C00M C00Z C00T 2.0(14) . . . . ?
N00B Fe04 O008 C00J -30.6(8) . . . . ?
N00B Fe04 O00D C016 179.5(9) . . . . ?
N00B C00I C00Q C00V -177.2(8) . . . . ?
N00C Fe04 O008 C00J 150.9(8) . . . . ?
N00C Fe04 O00D C016 -6.6(9) . . . . ?
N00C C00N C013 C016 -2.7(15) . . . . ?
N00C C00N C013 C018 -179.3(9) . . . . ?
N00C C00Y C011 N00E -3.7(12) . . . . ?
N00C C00Y C011 C017 176.4(9) . . . . ?
N00C C00Y C01C C01F -179.0(11) . . . . ?
O00D Fe04 O008 C00J 61.0(8) . . . . ?
O00D C016 C01A C01E 177.7(12) . . . . ?
N00E Fe04 O008 C00J -129.9(8) . . . . ?
N00E Fe04 O00D C016 -36.7(19) . . . . ?
N00E C011 C017 C01B 3.4(16) . . . . ?
N00E C011 C017 C01G -177.2(11) . . . . ?
N00E C015 C019 C01B 1.0(17) . . . . ?
C00F C00P C00S I03 -177.8(7) . . . . ?
C00F C00P C00S C00R 0.8(15) . . . . ?
C00G N00A C00M C00Z -3.3(13) . . . . ?
C00G C00I C00Q C00V 1.1(13) . . . . ?
C00H C00R C00S I03 179.1(7) . . . . ?
C00H C00R C00S C00P 0.4(15) . . . . ?
C00I N00B C00O C00L 176.3(8) . . . . ?
C00I C00G C00X C00T -177.8(8) . . . . ?
C00I C00G C00X C00U -0.3(13) . . . . ?
C00I C00Q C00V C00U 0.0(15) . . . . ?
C00J C00L C00O N00B -5.7(14) . . . . ?
C00J C00L C00W C010 1.3(15) . . . . ?
C00J C012 C014 C010 0.2(18) . . . . ?
C00K C00F C00P F009 179.0(8) . . . . ?
C00K C00F C00P C00S -1.1(14) . . . . ?
C00K C00H C00R F007 179.0(8) . . . . ?
C00K C00H C00R C00S -1.2(14) . . . . ?
C00L C00J C012 C014 -3.4(15) . . . . ?
C00L C00W C010 C014 -4.6(16) . . . . ?
C00M N00A C00G C00I -179.2(8) . . . . ?
C00M N00A C00G C00X 1.6(12) . . . . ?
C00N N00C C00Y C011 -178.5(8) . . . . ?
C00N N00C C00Y C01C 3.8(15) . . . . ?
C00N C013 C016 O00D 4.1(16) . . . . ?
C00N C013 C016 C01A -175.6(10) . . . . ?
C00N C013 C018 C01D 178.0(11) . . . . ?
C00O N00B C00I C00G 164.3(8) . . . . ?
C00O N00B C00I C00Q -17.3(13) . . . . ?
C00O C00L C00W C010 178.7(10) . . . . ?
C00P C00F C00K F006 -178.9(8) . . . . ?
C00P C00F C00K C00H 0.1(14) . . . . ?
C00R C00H C00K F006 -180.0(8) . . . . ?
C00R C00H C00K C00F 1.0(14) . . . . ?
C00V C00U C00X C00G 1.4(14) . . . . ?
C00V C00U C00X C00T 178.7(9) . . . . ?
C00W C00L C00O N00B 177.0(9) . . . . ?
C00W C010 C014 C012 3.9(17) . . . . ?
C00X C00G C00I N00B 177.5(7) . . . . ?
C00X C00G C00I C00Q -1.0(12) . . . . ?
C00X C00T C00Z C00M 1.2(14) . . . . ?
C00X C00U C00V C00Q -1.3(15) . . . . ?
C00Y N00C C00N C013 177.5(9) . . . . ?
C00Y C011 C017 C01B -176.7(10) . . . . ?
C00Y C011 C017 C01G 2.7(17) . . . . ?
C00Y C01C C01F C01G 2(2) . . . . ?
C00Z C00T C00X C00G -2.8(13) . . . . ?
C00Z C00T C00X C00U 179.9(9) . . . . ?
C011 N00E C015 C019 0.2(14) . . . . ?
C011 C00Y C01C C01F 3.4(17) . . . . ?
C011 C017 C01B C019 -2.2(19) . . . . ?
C011 C017 C01G C01F 2(2) . . . . ?
C012 C00J C00L C00O -174.6(9) . . . . ?
C012 C00J C00L C00W 2.7(13) . . . . ?
C013 C016 C01A C01E -2.6(18) . . . . ?
C013 C018 C01D C01E -2(2) . . . . ?
C015 N00E C011 C00Y 177.7(8) . . . . ?
C015 N00E C011 C017 -2.4(14) . . . . ?
C015 C019 C01B C017 0.0(19) . . . . ?
C016 C013 C018 C01D 1.3(17) . . . . ?
C016 C01A C01E C01D 2(2) . . . . ?
C018 C013 C016 O00D -179.5(10) . . . . ?
C018 C013 C016 C01A 0.9(15) . . . . ?
C018 C01D C01E C01A 0(2) . . . . ?
C01B C017 C01G C01F -178.2(14) . . . . ?
C01C C00Y C011 N00E 174.3(9) . . . . ?
C01C C00Y C011 C017 -5.7(15) . . . . ?
C01C C01F C01G C017 -5(2) . . . . ?
C01G C017 C01B C019 178.5(13) . . . . ?

_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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1537575'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_compound_1          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The compound grows as a needle-shaped crystal, which is indeed a bunch of thin fibers, making it extremely difficult to work with. As a  result, it diffracted very poorly although this was the best crystal we  could obtain. This is reflected in the high Rint, R1, wR2 values and in the  low precision of C-C bonds.
;
_vrf_PLAT020_compound_1          
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.222 Report
RESPONSE: See the response for the RINTA01
;
_vrf_PLAT082_compound_1          
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: See the response for the RINTA01
;
_vrf_PLAT084_compound_1          
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.36 Report
RESPONSE: See the response for the RINTA01
;
_vrf_PLAT306_compound_1          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check
RESPONSE: Hydrogen atoms for water molecule were not introduced  but are taken into consideration for the molecular formula.
;
_vrf_PLAT420_compound_1          
;
PROBLEM: D-H Without Acceptor       O4     --  H4     ...     Please Check
RESPONSE: The hydrogen atom for the methanol molecule was fixed with HFIX 147.  The low quality of data may be the reason for low resolution of electron  density,which resulted in the hydrogen of the methanol not directing to  the chloride ion. 
;
_vrf_PLAT910_compound_1          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          11 Note
RESPONSE: Bad reflections close to the beam stop are removed
;
# Added during the CSD deposition process: Monday 13 March 2017 10:05 AM
# end Validation Reply Form



_audit_creation_date             2017-02-10T16:49:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C33 H28 Cl Fe N4 O4'
_chemical_formula_moiety         'C32 H22 Fe N4 O2, C H4 O, Cl, H2 O '
_chemical_formula_weight         635.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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'
'-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                   32.99(2)
_cell_length_b                   8.951(5)
_cell_length_c                   21.269(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.76(2)
_cell_angle_gamma                90
_cell_volume                     5873(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3014
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      23.24
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.987

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.5926  0.7454                #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------# 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.017239
_diffrn_orient_matrix_ub_12      -0.047811
_diffrn_orient_matrix_ub_13      -0.043839
_diffrn_orient_matrix_ub_21      -0.024906
_diffrn_orient_matrix_ub_22      -0.013288
_diffrn_orient_matrix_ub_23      0.01587
_diffrn_orient_matrix_ub_31      -0.011541
_diffrn_orient_matrix_ub_32      0.100088
_diffrn_orient_matrix_ub_33      -0.018834
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.2219
_diffrn_reflns_av_unetI/netI     0.1944
_diffrn_reflns_number            22067
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         26.792
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_reflns_Friedel_coverage         0
_reflns_number_total             6055
_reflns_number_gt                3513
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+222.8897P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6055
_refine_ls_number_parameters     392
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.1553
_refine_ls_wR_factor_ref         0.3649
_refine_ls_wR_factor_gt          0.3315
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.05
_refine_diff_density_rms         0.156

#----------------------------------------------------------------------------#
#                   VALIDATION RESPONSE FORM                                 #
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.0670(4) 0.3408(15) 0.4463(7) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.0821 0.3486 0.4169 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0257(5) 0.2689(16) 0.4238(7) 0.049(4) Uani 1 1 d . . . . .
H2 H 0.0141 0.2303 0.3805 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0037(4) 0.2581(15) 0.4666(8) 0.049(4) Uani 1 1 d . . . . .
H3 H -0.0232 0.2117 0.4523 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0208(4) 0.3150(14) 0.5316(7) 0.038(3) Uani 1 1 d . . . . .
C5 C -0.0004(5) 0.3133(18) 0.5794(9) 0.055(4) Uani 1 1 d . . . . .
H5 H -0.0276 0.2692 0.5681 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0179(5) 0.373(2) 0.6392(10) 0.066(5) Uani 1 1 d . . . . .
H6 H 0.0037 0.3688 0.6699 0.079 Uiso 1 1 calc R U . . .
C7 C 0.0592(4) 0.4452(15) 0.6580(8) 0.047(4) Uani 1 1 d . . . . .
H7 H 0.0713 0.4886 0.7003 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0811(3) 0.4501(13) 0.6133(6) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.0620(4) 0.3871(12) 0.5498(6) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.1404(4) 0.5990(12) 0.6795(6) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.1236 0.6189 0.7056 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1822(4) 0.6642(13) 0.7004(6) 0.028(3) Uani 1 1 d . . . . .
C12 C 0.1952(4) 0.7485(15) 0.7599(7) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.1757 0.7655 0.7817 0.05 Uiso 1 1 calc R U . . .
C13 C 0.2358(5) 0.8055(17) 0.7860(8) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.2439 0.8632 0.8249 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2656(5) 0.7771(17) 0.7543(7) 0.050(4) Uani 1 1 d . . . . .
H14 H 0.2939 0.8119 0.7735 0.06 Uiso 1 1 calc R U . . .
C15 C 0.2537(4) 0.6996(16) 0.6959(7) 0.042(3) Uani 1 1 d . . . . .
H15 H 0.2738 0.6853 0.6749 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2114(4) 0.6395(13) 0.6658(6) 0.032(3) Uani 1 1 d . . . . .
C17 C 0.1132(4) 0.8003(12) 0.5267(7) 0.035(3) Uani 1 1 d . . . . .
H17 H 0.1113 0.7923 0.5693 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0997(5) 0.9334(14) 0.4895(8) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.0887 1.012 0.5072 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1028(4) 0.9459(13) 0.4280(7) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.0942 1.0341 0.4039 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1188(4) 0.8278(13) 0.4001(6) 0.035(3) Uani 1 1 d . . . . .
C21 C 0.1228(4) 0.8352(15) 0.3366(7) 0.045(3) Uani 1 1 d . . . . .
H21 H 0.1139 0.92 0.3099 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1399(4) 0.7165(16) 0.3145(7) 0.046(3) Uani 1 1 d . . . . .
H22 H 0.1429 0.7219 0.2727 0.055 Uiso 1 1 calc R U . . .
C23 C 0.1533(4) 0.5836(14) 0.3538(6) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.1643 0.503 0.3373 0.04 Uiso 1 1 calc R U . . .
C24 C 0.1496(4) 0.5767(12) 0.4161(6) 0.027(3) Uani 1 1 d . . . . .
C25 C 0.1317(4) 0.6975(12) 0.4405(6) 0.028(3) Uani 1 1 d . . . . .
C26 C 0.1793(4) 0.3352(13) 0.4437(6) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.1835 0.3395 0.4028 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1926(4) 0.2046(13) 0.4813(7) 0.033(3) Uani 1 1 d . . . . .
C28 C 0.2112(4) 0.0895(14) 0.4523(7) 0.041(3) Uani 1 1 d . . . . .
H28 H 0.2132 0.1042 0.4102 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2259(5) -0.0406(15) 0.4861(7) 0.048(4) Uani 1 1 d . . . . .
H29 H 0.2377 -0.1148 0.4672 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2230(5) -0.0607(14) 0.5497(8) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.2332 -0.1488 0.5731 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2056(4) 0.0455(13) 0.5778(6) 0.035(3) Uani 1 1 d . . . . .
H31 H 0.2046 0.0295 0.6204 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1892(3) 0.1778(13) 0.5443(6) 0.028(3) Uani 1 1 d . . . . .
N1 N 0.0843(3) 0.3960(10) 0.5069(5) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.1234(3) 0.5141(10) 0.6273(5) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.1284(3) 0.6863(10) 0.5018(5) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.1618(3) 0.4507(10) 0.4603(5) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.2023(2) 0.5669(9) 0.6100(4) 0.0325(19) Uani 1 1 d . . . . .
O2 O 0.1711(3) 0.2767(9) 0.5730(4) 0.0331(19) Uani 1 1 d . . . . .
Fe1 Fe 0.15055(5) 0.47591(16) 0.55186(8) 0.0207(4) Uani 1 1 d . . . . .
Cl2 Cl 0.09145(14) 0.2410(5) 0.2961(2) 0.0621(11) Uani 1 1 d . . . . .
O3 O 0 0.579(2) 0.75 0.103(7) Uani 1 2 d S T P . .
O4 O 0.0807(6) 0.901(2) 0.6523(11) 0.142(7) Uani 1 1 d . . . . .
H4 H 0.0572 0.9209 0.6557 0.214 Uiso 1 1 calc R U . . .
C33 C 0.1066(14) 1.033(4) 0.664(2) 0.201(16) Uani 1 1 d . U . . .
H33A H 0.0883 1.1187 0.6482 0.301 Uiso 1 1 calc R U . . .
H33B H 0.1268 1.026 0.6412 0.301 Uiso 1 1 calc R U . . .
H33C H 0.1222 1.0437 0.7117 0.301 Uiso 1 1 calc R U . . .
O5 O 0 -0.009(8) 0.25 0.39(4) Uani 1 2 d S TU P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.306(16) . ?
C1 C2 1.426(17) . ?
C1 H1 0.93 . ?
C2 C3 1.35(2) . ?
C2 H2 0.93 . ?
C3 C4 1.391(19) . ?
C3 H3 0.93 . ?
C4 C5 1.425(19) . ?
C4 C9 1.428(16) . ?
C5 C6 1.31(2) . ?
C5 H5 0.93 . ?
C6 C7 1.429(19) . ?
C6 H6 0.93 . ?
C7 C8 1.385(18) . ?
C7 H7 0.93 . ?
C8 C9 1.391(17) . ?
C8 N2 1.440(14) . ?
C9 N1 1.364(15) . ?
C10 N2 1.297(14) . ?
C10 C11 1.416(15) . ?
C10 H10 0.93 . ?
C11 C12 1.404(17) . ?
C11 C16 1.419(16) . ?
C12 C13 1.355(18) . ?
C12 H12 0.93 . ?
C13 C14 1.40(2) . ?
C13 H13 0.93 . ?
C14 C15 1.354(19) . ?
C14 H14 0.93 . ?
C15 C16 1.420(17) . ?
C15 H15 0.93 . ?
C16 O1 1.292(14) . ?
C17 N3 1.328(14) . ?
C17 C18 1.412(18) . ?
C17 H17 0.93 . ?
C18 C19 1.353(19) . ?
C18 H18 0.93 . ?
C19 C20 1.404(18) . ?
C19 H19 0.93 . ?
C20 C21 1.405(18) . ?
C20 C25 1.421(15) . ?
C21 C22 1.362(19) . ?
C21 H21 0.93 . ?
C22 C23 1.430(17) . ?
C22 H22 0.93 . ?
C23 C24 1.374(16) . ?
C23 H23 0.93 . ?
C24 C25 1.415(16) . ?
C24 N4 1.432(14) . ?
C25 N3 1.352(15) . ?
C26 N4 1.292(14) . ?
C26 C27 1.396(17) . ?
C26 H26 0.93 . ?
C27 C32 1.404(18) . ?
C27 C28 1.446(16) . ?
C28 C29 1.364(18) . ?
C28 H28 0.93 . ?
C29 C30 1.400(19) . ?
C29 H29 0.93 . ?
C30 C31 1.354(17) . ?
C30 H30 0.93 . ?
C31 C32 1.389(16) . ?
C31 H31 0.93 . ?
C32 O2 1.331(13) . ?
N1 Fe1 2.173(9) . ?
N2 Fe1 2.124(9) . ?
N3 Fe1 2.159(10) . ?
N4 Fe1 2.120(9) . ?
O1 Fe1 1.899(8) . ?
O2 Fe1 1.904(8) . ?
O4 C33 1.43(4) . ?
O4 H4 0.82 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?

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
N1 C1 C2 122.3(13) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.8(13) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.2(12) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 125.2(12) . . ?
C3 C4 C9 116.5(12) . . ?
C5 C4 C9 118.2(12) . . ?
C6 C5 C4 120.8(13) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.4(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 120.0(13) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C7 C8 C9 119.1(11) . . ?
C7 C8 N2 125.1(11) . . ?
C9 C8 N2 115.7(10) . . ?
N1 C9 C8 117.4(10) . . ?
N1 C9 C4 122.1(11) . . ?
C8 C9 C4 120.4(11) . . ?
N2 C10 C11 126.0(10) . . ?
N2 C10 H10 117 . . ?
C11 C10 H10 117 . . ?
C12 C11 C10 117.2(10) . . ?
C12 C11 C16 120.3(11) . . ?
C10 C11 C16 122.4(11) . . ?
C13 C12 C11 120.8(12) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.7(13) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.8(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.7(12) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
O1 C16 C11 125.1(11) . . ?
O1 C16 C15 118.4(11) . . ?
C11 C16 C15 116.5(11) . . ?
N3 C17 C18 120.9(12) . . ?
N3 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.6(12) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.1(11) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 123.3(11) . . ?
C19 C20 C25 116.1(11) . . ?
C21 C20 C25 120.6(12) . . ?
C22 C21 C20 119.0(12) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.9(12) . . ?
C21 C22 H22 119 . . ?
C23 C22 H22 119 . . ?
C24 C23 C22 119.1(12) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.6(11) . . ?
C23 C24 N4 124.7(10) . . ?
C25 C24 N4 114.7(10) . . ?
N3 C25 C24 119.0(10) . . ?
N3 C25 C20 122.3(11) . . ?
C24 C25 C20 118.7(11) . . ?
N4 C26 C27 126.4(11) . . ?
N4 C26 H26 116.8 . . ?
C27 C26 H26 116.8 . . ?
C26 C27 C32 125.1(11) . . ?
C26 C27 C28 116.5(12) . . ?
C32 C27 C28 118.4(11) . . ?
C29 C28 C27 120.5(12) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.1(12) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 121.4(12) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 121.4(12) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
O2 C32 C31 119.2(11) . . ?
O2 C32 C27 121.7(10) . . ?
C31 C32 C27 119.1(11) . . ?
C1 N1 C9 119.1(10) . . ?
C1 N1 Fe1 125.4(8) . . ?
C9 N1 Fe1 114.9(7) . . ?
C10 N2 C8 120.3(10) . . ?
C10 N2 Fe1 124.8(7) . . ?
C8 N2 Fe1 114.7(7) . . ?
C17 N3 C25 120.0(10) . . ?
C17 N3 Fe1 125.7(8) . . ?
C25 N3 Fe1 114.3(7) . . ?
C26 N4 C24 120.0(10) . . ?
C26 N4 Fe1 125.2(8) . . ?
C24 N4 Fe1 114.8(7) . . ?
C16 O1 Fe1 132.6(7) . . ?
C32 O2 Fe1 134.0(7) . . ?
O1 Fe1 O2 94.9(4) . . ?
O1 Fe1 N4 103.6(4) . . ?
O2 Fe1 N4 87.4(3) . . ?
O1 Fe1 N2 87.7(3) . . ?
O2 Fe1 N2 100.5(3) . . ?
N4 Fe1 N2 165.7(4) . . ?
O1 Fe1 N3 90.9(4) . . ?
O2 Fe1 N3 164.4(3) . . ?
N4 Fe1 N3 77.2(3) . . ?
N2 Fe1 N3 94.1(4) . . ?
O1 Fe1 N1 163.5(3) . . ?
O2 Fe1 N1 90.8(4) . . ?
N4 Fe1 N1 92.1(4) . . ?
N2 Fe1 N1 76.0(4) . . ?
N3 Fe1 N1 87.6(4) . . ?
C33 O4 H4 109.5 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 177.8(15) . . . . ?
C2 C3 C4 C9 1(2) . . . . ?
C3 C4 C5 C6 -178.3(16) . . . . ?
C9 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 N2 -177.6(13) . . . . ?
C7 C8 C9 N1 179.1(11) . . . . ?
N2 C8 C9 N1 -1.9(15) . . . . ?
C7 C8 C9 C4 -1.5(18) . . . . ?
N2 C8 C9 C4 177.5(10) . . . . ?
C3 C4 C9 N1 -2.0(18) . . . . ?
C5 C4 C9 N1 -179.0(12) . . . . ?
C3 C4 C9 C8 178.6(12) . . . . ?
C5 C4 C9 C8 1.7(19) . . . . ?
N2 C10 C11 C12 -177.8(12) . . . . ?
N2 C10 C11 C16 -1.6(18) . . . . ?
C10 C11 C12 C13 175.1(13) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C12 C11 C16 O1 -178.2(12) . . . . ?
C10 C11 C16 O1 5.7(18) . . . . ?
C12 C11 C16 C15 2.1(17) . . . . ?
C10 C11 C16 C15 -174.0(11) . . . . ?
C14 C15 C16 O1 179.9(13) . . . . ?
C14 C15 C16 C11 -0.3(19) . . . . ?
N3 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 -179.9(14) . . . . ?
C18 C19 C20 C25 -0.8(19) . . . . ?
C19 C20 C21 C22 178.1(13) . . . . ?
C25 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 1.8(18) . . . . ?
C22 C23 C24 N4 180.0(11) . . . . ?
C23 C24 C25 N3 179.6(11) . . . . ?
N4 C24 C25 N3 1.2(15) . . . . ?
C23 C24 C25 C20 -1.8(17) . . . . ?
N4 C24 C25 C20 179.8(10) . . . . ?
C19 C20 C25 N3 0.8(17) . . . . ?
C21 C20 C25 N3 179.9(12) . . . . ?
C19 C20 C25 C24 -177.7(11) . . . . ?
C21 C20 C25 C24 1.4(18) . . . . ?
N4 C26 C27 C32 0(2) . . . . ?
N4 C26 C27 C28 179.7(12) . . . . ?
C26 C27 C28 C29 178.6(13) . . . . ?
C32 C27 C28 C29 -1.4(19) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 O2 177.8(12) . . . . ?
C30 C31 C32 C27 -3.0(19) . . . . ?
C26 C27 C32 O2 2.3(19) . . . . ?
C28 C27 C32 O2 -177.8(11) . . . . ?
C26 C27 C32 C31 -176.9(12) . . . . ?
C28 C27 C32 C31 3.0(17) . . . . ?
C2 C1 N1 C9 -1.1(19) . . . . ?
C2 C1 N1 Fe1 169.9(10) . . . . ?
C8 C9 N1 C1 -178.6(11) . . . . ?
C4 C9 N1 C1 2.1(17) . . . . ?
C8 C9 N1 Fe1 9.5(13) . . . . ?
C4 C9 N1 Fe1 -169.8(9) . . . . ?
C11 C10 N2 C8 177.4(10) . . . . ?
C11 C10 N2 Fe1 -9.1(16) . . . . ?
C7 C8 N2 C10 -13.8(18) . . . . ?
C9 C8 N2 C10 167.3(11) . . . . ?
C7 C8 N2 Fe1 172.1(10) . . . . ?
C9 C8 N2 Fe1 -6.8(13) . . . . ?
C18 C17 N3 C25 0.9(18) . . . . ?
C18 C17 N3 Fe1 179.8(9) . . . . ?
C24 C25 N3 C17 177.6(10) . . . . ?
C20 C25 N3 C17 -0.9(17) . . . . ?
C24 C25 N3 Fe1 -1.4(13) . . . . ?
C20 C25 N3 Fe1 -180.0(9) . . . . ?
C27 C26 N4 C24 -179.6(11) . . . . ?
C27 C26 N4 Fe1 2.3(18) . . . . ?
C23 C24 N4 C26 3.0(17) . . . . ?
C25 C24 N4 C26 -178.6(10) . . . . ?
C23 C24 N4 Fe1 -178.7(9) . . . . ?
C25 C24 N4 Fe1 -0.4(12) . . . . ?
C11 C16 O1 Fe1 2.9(18) . . . . ?
C15 C16 O1 Fe1 -177.4(9) . . . . ?
C31 C32 O2 Fe1 172.0(8) . . . . ?
C27 C32 O2 Fe1 -7.2(17) . . . . ?
C16 O1 Fe1 O2 -109.8(10) . . . . ?
C16 O1 Fe1 N4 161.7(10) . . . . ?
C16 O1 Fe1 N2 -9.5(11) . . . . ?
C16 O1 Fe1 N3 84.6(11) . . . . ?
C16 O1 Fe1 N1 0(2) . . . . ?

####################################################################### 
# 
# 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_compound_3b
_database_code_depnum_ccdc_archive 'CCDC 1537577'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2017-03-13
_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, C32 H22 Fe N4 O2, Cl'
_chemical_formula_sum            'C38 H22 Cl F3 Fe I3 N4 O2'
_chemical_formula_weight         1095.59
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.196(3)
_cell_length_b                   11.037(3)
_cell_length_c                   21.847(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.126(7)
_cell_angle_gamma                90
_cell_volume                     3607.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    99.86
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.6685.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            164344
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.287
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      99.86
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 venture'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7691
_reflns_number_total             9799
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.568
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.00033(5)
_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   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.277
_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)+54.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1339
_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:
 C00J(H00J), C00K(H00K), C00N(H00N), C00Q(H00Q), C00R(H00R), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01C(H01C), 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 0.19140(3) 0.22658(4) 0.58965(2) 0.02023(12) Uani 1 1 d . . . . .
I002 I 0.17478(3) 0.77473(4) 0.59840(2) 0.02292(12) Uani 1 1 d . . . . .
I003 I 0.04310(4) 0.50933(5) 0.35750(2) 0.03706(16) Uani 1 1 d . . . . .
Fe04 Fe 0.31393(7) 0.89982(9) 0.39416(5) 0.0189(2) Uani 1 1 d . . . . .
Cl00 Cl 0.23010(12) 0.49532(16) 0.17510(8) 0.0243(4) Uani 1 1 d . . . . .
F006 F 0.2068(3) 0.4982(4) 0.63709(18) 0.0277(10) Uani 1 1 d . . . . .
F007 F 0.1115(4) 0.2947(4) 0.4482(2) 0.0355(12) Uani 1 1 d . . . . .
F008 F 0.0814(3) 0.7174(4) 0.4591(2) 0.0307(10) Uani 1 1 d . . . . .
O009 O 0.3209(3) 0.7590(4) 0.4426(2) 0.0217(10) Uani 1 1 d . . . . .
O00A O 0.4284(3) 0.8832(5) 0.3746(2) 0.0259(11) Uani 1 1 d . . . . .
N00B N 0.3654(4) 1.0015(5) 0.4641(3) 0.0197(12) Uani 1 1 d . . . . .
N00C N 0.1880(4) 0.9263(5) 0.4038(3) 0.0185(11) Uani 1 1 d . . . . .
N00D N 0.2592(4) 0.7985(5) 0.3249(3) 0.0194(12) Uani 1 1 d . . . . .
N00E N 0.2962(4) 1.0576(6) 0.3497(3) 0.0215(12) Uani 1 1 d . . . . .
C00F C 0.1460(5) 0.6123(7) 0.5493(3) 0.0239(15) Uani 1 1 d . . . . .
C00G C 0.0963(5) 0.5060(7) 0.4518(3) 0.0249(16) Uani 1 1 d . . . . .
C00H C 0.1584(5) 0.3923(6) 0.5443(3) 0.0219(14) Uani 1 1 d . . . . .
C00I C 0.1700(5) 0.5010(7) 0.5765(3) 0.0218(14) Uani 1 1 d . . . . .
C00J C 0.0663(5) 1.0215(6) 0.4405(3) 0.0223(15) Uani 1 1 d . . . . .
H00J H 0.046634 1.071640 0.470787 0.027 Uiso 1 1 calc R . . . .
C00K C 0.0159(5) 0.7789(7) 0.2545(3) 0.0248(15) Uani 1 1 d . . . . .
H00K H -0.022756 0.744151 0.220070 0.030 Uiso 1 1 calc R . . . .
C00L C 0.1228(5) 0.3984(7) 0.4813(3) 0.0241(15) Uani 1 1 d . . . . .
C00M C 0.1281(5) 0.8791(6) 0.3547(3) 0.0198(14) Uani 1 1 d . . . . .
C00N C 0.0062(5) 0.9765(6) 0.3923(3) 0.0226(15) Uani 1 1 d . . . . .
H00N H -0.055490 0.995673 0.388705 0.027 Uiso 1 1 calc R . . . .
C00O C 0.1072(5) 0.6118(6) 0.4864(3) 0.0220(14) Uani 1 1 d . . . . .
C00P C 0.3664(5) 1.1262(7) 0.4507(3) 0.0225(14) Uani 1 1 d . . . . .
C00Q C 0.3008(5) 0.7181(7) 0.2973(3) 0.0241(15) Uani 1 1 d . . . . .
H00Q H 0.266047 0.662593 0.269897 0.029 Uiso 1 1 calc R . . . .
C00R C 0.1573(5) 0.9940(7) 0.4455(3) 0.0234(15) Uani 1 1 d . . . . .
H00R H 0.198281 1.024864 0.479870 0.028 Uiso 1 1 calc R . . . .
C00S C 0.1645(5) 0.8068(6) 0.3114(3) 0.0196(14) Uani 1 1 d . . . . .
C00T C 0.0361(5) 0.9003(7) 0.3472(3) 0.0227(15) Uani 1 1 d . . . . .
C00U C 0.4545(5) 0.7948(7) 0.3413(3) 0.0259(16) Uani 1 1 d . . . . .
C00V C 0.1082(5) 0.7569(7) 0.2620(3) 0.0228(15) Uani 1 1 d . . . . .
H00V H 0.131521 0.707566 0.232941 0.027 Uiso 1 1 calc R . . . .
C00W C 0.4007(5) 0.9620(7) 0.5201(3) 0.0253(15) Uani 1 1 d . . . . .
H00W H 0.428808 1.019814 0.549329 0.030 Uiso 1 1 calc R . . . .
C00X C 0.4316(6) 0.6155(8) 0.2731(4) 0.0305(17) Uani 1 1 d . . . . .
H00X H 0.392018 0.559498 0.249462 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.3966(5) 0.7084(7) 0.3059(3) 0.0256(15) Uani 1 1 d . . . . .
C00Z C -0.0197(5) 0.8498(6) 0.2959(3) 0.0225(14) Uani 1 1 d . . . . .
H00Z H -0.082296 0.864431 0.289557 0.027 Uiso 1 1 calc R . . . .
C010 C 0.2556(5) 1.0791(8) 0.2922(4) 0.0312(18) Uani 1 1 d . . . . .
H010 H 0.236393 1.012679 0.265569 0.037 Uiso 1 1 calc R . . . .
C011 C 0.3967(6) 0.6067(7) 0.5876(4) 0.0322(18) Uani 1 1 d . . . . .
H011 H 0.395422 0.527192 0.604018 0.039 Uiso 1 1 calc R . . . .
C012 C 0.4014(6) 1.2194(7) 0.4885(4) 0.0303(17) Uani 1 1 d . . . . .
H012 H 0.430623 1.202478 0.529761 0.036 Uiso 1 1 calc R . . . .
C013 C 0.3595(5) 0.7482(6) 0.5009(3) 0.0222(15) Uani 1 1 d . . . . .
C014 C 0.3259(5) 1.1537(7) 0.3883(4) 0.0248(15) Uani 1 1 d . . . . .
C015 C 0.2400(6) 1.1976(8) 0.2694(4) 0.0315(18) Uani 1 1 d . . . . .
H015 H 0.207763 1.210834 0.228581 0.038 Uiso 1 1 calc R . . . .
C016 C 0.5216(6) 0.6045(9) 0.2748(4) 0.036(2) Uani 1 1 d . . . . .
H016 H 0.545027 0.539204 0.254324 0.043 Uiso 1 1 calc R . . . .
C017 C 0.4383(6) 0.7007(8) 0.6256(4) 0.037(2) Uani 1 1 d . . . . .
H017 H 0.467232 0.684023 0.666934 0.044 Uiso 1 1 calc R . . . .
C018 C 0.3584(6) 0.6285(8) 0.5276(4) 0.0324(18) Uani 1 1 d . . . . .
H018 H 0.330354 0.563917 0.502819 0.039 Uiso 1 1 calc R . . . .
C019 C 0.3946(6) 1.3405(8) 0.4672(4) 0.038(2) Uani 1 1 d . . . . .
H019 H 0.420739 1.403799 0.493850 0.045 Uiso 1 1 calc R . . . .
C01A C 0.4370(6) 0.8159(8) 0.6028(4) 0.0309(18) Uani 1 1 d . . . . .
H01A H 0.461227 0.880137 0.629441 0.037 Uiso 1 1 calc R . . . .
C01B C 0.3997(5) 0.8411(7) 0.5395(4) 0.0258(16) Uani 1 1 d . . . . .
C01C C 0.5779(6) 0.6903(9) 0.3070(4) 0.0350(19) Uani 1 1 d . . . . .
H01C H 0.640296 0.685006 0.306839 0.042 Uiso 1 1 calc R . . . .
C01D C 0.3162(6) 1.2754(8) 0.3672(4) 0.0316(17) Uani 1 1 d . . . . .
C01E C 0.5463(6) 0.7832(9) 0.3392(4) 0.0352(19) Uani 1 1 d . . . . .
H01E H 0.587258 0.840651 0.360475 0.042 Uiso 1 1 calc R . . . .
C01F C 0.2714(6) 1.2937(9) 0.3063(4) 0.037(2) Uani 1 1 d . . . . .
H01F H 0.262664 1.373786 0.290438 0.044 Uiso 1 1 calc R . . . .
C01G C 0.3499(6) 1.3681(8) 0.4075(4) 0.036(2) Uani 1 1 d . . . . .
H01G H 0.342610 1.450174 0.394441 0.043 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 C00H 2.098(7) . ?
I002 C00F 2.095(7) . ?
I003 C00G 2.076(7) . ?
Fe04 O009 1.873(5) . ?
Fe04 O00A 1.872(5) . ?
Fe04 N00B 1.946(6) . ?
Fe04 N00C 1.984(6) . ?
Fe04 N00D 1.947(6) . ?
Fe04 N00E 1.989(6) . ?
F006 C00I 1.344(8) . ?
F007 C00L 1.349(8) . ?
F008 C00O 1.337(8) . ?
O009 C013 1.310(8) . ?
O00A C00U 1.319(9) . ?
N00B C00P 1.408(9) . ?
N00B C00W 1.319(9) . ?
N00C C00M 1.382(9) . ?
N00C C00R 1.325(9) . ?
N00D C00Q 1.297(9) . ?
N00D C00S 1.421(9) . ?
N00E C010 1.319(10) . ?
N00E C014 1.381(10) . ?
C00F C00I 1.385(10) . ?
C00F C00O 1.397(10) . ?
C00G C00L 1.378(10) . ?
C00G C00O 1.385(10) . ?
C00H C00I 1.386(10) . ?
C00H C00L 1.391(10) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.361(10) . ?
C00J C00R 1.401(11) . ?
C00K H00K 0.9500 . ?
C00K C00V 1.405(10) . ?
C00K C00Z 1.377(11) . ?
C00M C00S 1.422(10) . ?
C00M C00T 1.398(10) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.431(10) . ?
C00P C012 1.368(11) . ?
C00P C014 1.425(10) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.439(10) . ?
C00R H00R 0.9500 . ?
C00S C00V 1.369(10) . ?
C00T C00Z 1.397(10) . ?
C00U C00Y 1.430(11) . ?
C00U C01E 1.410(11) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C01B 1.401(11) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.407(11) . ?
C00X C016 1.368(12) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C015 1.405(12) . ?
C011 H011 0.9500 . ?
C011 C017 1.408(12) . ?
C011 C018 1.358(12) . ?
C012 H012 0.9500 . ?
C012 C019 1.414(12) . ?
C013 C018 1.446(11) . ?
C013 C01B 1.398(11) . ?
C014 C01D 1.420(11) . ?
C015 H015 0.9500 . ?
C015 C01F 1.367(13) . ?
C016 H016 0.9500 . ?
C016 C01C 1.382(13) . ?
C017 H017 0.9500 . ?
C017 C01A 1.364(12) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01G 1.394(13) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.427(10) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.377(12) . ?
C01D C01F 1.400(12) . ?
C01D C01G 1.387(13) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 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
O009 Fe04 N00B 93.4(2) . . ?
O009 Fe04 N00C 91.2(2) . . ?
O009 Fe04 N00D 86.4(2) . . ?
O009 Fe04 N00E 172.7(2) . . ?
O00A Fe04 O009 94.9(2) . . ?
O00A Fe04 N00B 88.5(2) . . ?
O00A Fe04 N00C 172.5(2) . . ?
O00A Fe04 N00D 93.1(2) . . ?
O00A Fe04 N00E 91.5(2) . . ?
N00B Fe04 N00C 95.4(2) . . ?
N00B Fe04 N00D 178.4(2) . . ?
N00B Fe04 N00E 83.1(3) . . ?
N00C Fe04 N00E 82.7(2) . . ?
N00D Fe04 N00C 83.1(2) . . ?
N00D Fe04 N00E 96.9(3) . . ?
C013 O009 Fe04 126.6(5) . . ?
C00U O00A Fe04 125.5(5) . . ?
C00P N00B Fe04 114.6(5) . . ?
C00W N00B Fe04 125.4(5) . . ?
C00W N00B C00P 119.9(6) . . ?
C00M N00C Fe04 112.2(5) . . ?
C00R N00C Fe04 128.3(5) . . ?
C00R N00C C00M 118.9(6) . . ?
C00Q N00D Fe04 125.3(5) . . ?
C00Q N00D C00S 120.4(6) . . ?
C00S N00D Fe04 113.8(4) . . ?
C010 N00E Fe04 128.5(6) . . ?
C010 N00E C014 119.4(7) . . ?
C014 N00E Fe04 111.9(5) . . ?
C00I C00F I002 121.6(5) . . ?
C00I C00F C00O 116.8(6) . . ?
C00O C00F I002 121.4(5) . . ?
C00L C00G I003 120.6(5) . . ?
C00L C00G C00O 118.3(6) . . ?
C00O C00G I003 121.0(5) . . ?
C00I C00H I001 121.1(5) . . ?
C00I C00H C00L 116.9(6) . . ?
C00L C00H I001 121.9(5) . . ?
F006 C00I C00F 118.4(6) . . ?
F006 C00I C00H 118.2(6) . . ?
C00F C00I C00H 123.4(6) . . ?
C00N C00J H00J 120.0 . . ?
C00N C00J C00R 120.1(7) . . ?
C00R C00J H00J 120.0 . . ?
C00V C00K H00K 119.3 . . ?
C00Z C00K H00K 119.3 . . ?
C00Z C00K C00V 121.5(7) . . ?
F007 C00L C00G 118.8(6) . . ?
F007 C00L C00H 118.8(7) . . ?
C00G C00L C00H 122.4(7) . . ?
N00C C00M C00S 116.7(6) . . ?
N00C C00M C00T 122.5(6) . . ?
C00T C00M C00S 120.8(6) . . ?
C00J C00N H00N 120.1 . . ?
C00J C00N C00T 119.8(7) . . ?
C00T C00N H00N 120.1 . . ?
F008 C00O C00F 118.4(6) . . ?
F008 C00O C00G 119.6(6) . . ?
C00G C00O C00F 122.0(7) . . ?
N00B C00P C014 112.9(6) . . ?
C012 C00P N00B 128.7(7) . . ?
C012 C00P C014 118.3(7) . . ?
N00D C00Q H00Q 118.1 . . ?
N00D C00Q C00Y 123.7(7) . . ?
C00Y C00Q H00Q 118.1 . . ?
N00C C00R C00J 122.0(7) . . ?
N00C C00R H00R 119.0 . . ?
C00J C00R H00R 119.0 . . ?
N00D C00S C00M 113.3(6) . . ?
C00V C00S N00D 127.4(6) . . ?
C00V C00S C00M 119.3(6) . . ?
C00M C00T C00N 116.7(7) . . ?
C00Z C00T C00M 118.8(7) . . ?
C00Z C00T C00N 124.5(7) . . ?
O00A C00U C00Y 125.2(7) . . ?
O00A C00U C01E 118.7(7) . . ?
C01E C00U C00Y 116.1(7) . . ?
C00K C00V H00V 120.2 . . ?
C00S C00V C00K 119.6(7) . . ?
C00S C00V H00V 120.2 . . ?
N00B C00W H00W 117.6 . . ?
N00B C00W C01B 124.8(7) . . ?
C01B C00W H00W 117.6 . . ?
C00Y C00X H00X 119.4 . . ?
C016 C00X H00X 119.4 . . ?
C016 C00X C00Y 121.1(8) . . ?
C00U C00Y C00Q 122.2(7) . . ?
C00X C00Y C00Q 116.9(7) . . ?
C00X C00Y C00U 120.7(7) . . ?
C00K C00Z C00T 120.0(7) . . ?
C00K C00Z H00Z 120.0 . . ?
C00T C00Z H00Z 120.0 . . ?
N00E C010 H010 119.1 . . ?
N00E C010 C015 121.8(8) . . ?
C015 C010 H010 119.1 . . ?
C017 C011 H011 119.6 . . ?
C018 C011 H011 119.6 . . ?
C018 C011 C017 120.7(8) . . ?
C00P C012 H012 119.5 . . ?
C00P C012 C019 120.9(8) . . ?
C019 C012 H012 119.5 . . ?
O009 C013 C018 116.2(7) . . ?
O009 C013 C01B 126.3(7) . . ?
C01B C013 C018 117.5(7) . . ?
N00E C014 C00P 117.4(6) . . ?
N00E C014 C01D 121.7(7) . . ?
C01D C014 C00P 120.9(7) . . ?
C010 C015 H015 120.2 . . ?
C01F C015 C010 119.6(8) . . ?
C01F C015 H015 120.2 . . ?
C00X C016 H016 120.7 . . ?
C00X C016 C01C 118.7(8) . . ?
C01C C016 H016 120.7 . . ?
C011 C017 H017 120.2 . . ?
C01A C017 C011 119.6(7) . . ?
C01A C017 H017 120.2 . . ?
C011 C018 C013 121.2(8) . . ?
C011 C018 H018 119.4 . . ?
C013 C018 H018 119.4 . . ?
C012 C019 H019 119.7 . . ?
C01G C019 C012 120.7(8) . . ?
C01G C019 H019 119.7 . . ?
C017 C01A H01A 119.5 . . ?
C017 C01A C01B 120.9(7) . . ?
C01B C01A H01A 119.5 . . ?
C00W C01B C01A 117.1(7) . . ?
C013 C01B C00W 122.9(7) . . ?
C013 C01B C01A 119.8(7) . . ?
C016 C01C H01C 119.0 . . ?
C01E C01C C016 122.0(8) . . ?
C01E C01C H01C 119.0 . . ?
C01F C01D C014 116.8(8) . . ?
C01G C01D C014 119.1(8) . . ?
C01G C01D C01F 124.1(8) . . ?
C00U C01E H01E 119.3 . . ?
C01C C01E C00U 121.3(8) . . ?
C01C C01E H01E 119.3 . . ?
C015 C01F C01D 120.7(8) . . ?
C015 C01F H01F 119.7 . . ?
C01D C01F H01F 119.7 . . ?
C019 C01G H01G 120.1 . . ?
C01D C01G C019 119.8(8) . . ?
C01D C01G H01G 120.1 . . ?

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
I001 C00H C00I F006 3.0(10) . . . . ?
I001 C00H C00I C00F -177.3(6) . . . . ?
I001 C00H C00L F007 -1.7(10) . . . . ?
I001 C00H C00L C00G 176.3(6) . . . . ?
I002 C00F C00I F006 4.8(10) . . . . ?
I002 C00F C00I C00H -174.8(6) . . . . ?
I002 C00F C00O F008 -5.8(10) . . . . ?
I002 C00F C00O C00G 173.2(6) . . . . ?
I003 C00G C00L F007 -1.8(10) . . . . ?
I003 C00G C00L C00H -179.8(6) . . . . ?
I003 C00G C00O F008 1.5(10) . . . . ?
I003 C00G C00O C00F -177.5(6) . . . . ?
Fe04 O009 C013 C018 -178.1(5) . . . . ?
Fe04 O009 C013 C01B 3.1(11) . . . . ?
Fe04 O00A C00U C00Y 11.2(11) . . . . ?
Fe04 O00A C00U C01E -169.5(6) . . . . ?
Fe04 N00B C00P C012 -176.7(7) . . . . ?
Fe04 N00B C00P C014 2.2(8) . . . . ?
Fe04 N00B C00W C01B -5.8(11) . . . . ?
Fe04 N00C C00M C00S 8.6(7) . . . . ?
Fe04 N00C C00M C00T -171.5(5) . . . . ?
Fe04 N00C C00R C00J 168.6(5) . . . . ?
Fe04 N00D C00Q C00Y -12.6(10) . . . . ?
Fe04 N00D C00S C00M -5.3(7) . . . . ?
Fe04 N00D C00S C00V 172.7(6) . . . . ?
Fe04 N00E C010 C015 173.1(6) . . . . ?
Fe04 N00E C014 C00P 2.5(8) . . . . ?
Fe04 N00E C014 C01D -177.2(6) . . . . ?
O009 Fe04 O00A C00U 64.9(6) . . . . ?
O009 C013 C018 C011 179.7(7) . . . . ?
O009 C013 C01B C00W 2.3(12) . . . . ?
O009 C013 C01B C01A 178.3(7) . . . . ?
O00A Fe04 O009 C013 81.9(6) . . . . ?
O00A C00U C00Y C00Q 7.3(12) . . . . ?
O00A C00U C00Y C00X -178.4(7) . . . . ?
O00A C00U C01E C01C 177.8(8) . . . . ?
N00B Fe04 O009 C013 -6.9(6) . . . . ?
N00B Fe04 O00A C00U 158.2(6) . . . . ?
N00B C00P C012 C019 -178.8(8) . . . . ?
N00B C00P C014 N00E -3.1(10) . . . . ?
N00B C00P C014 C01D 176.6(7) . . . . ?
N00B C00W C01B C013 -0.7(12) . . . . ?
N00B C00W C01B C01A -176.8(7) . . . . ?
N00C Fe04 O009 C013 -102.4(6) . . . . ?
N00C C00M C00S N00D -2.3(9) . . . . ?
N00C C00M C00S C00V 179.5(6) . . . . ?
N00C C00M C00T C00N 1.5(10) . . . . ?
N00C C00M C00T C00Z 179.6(6) . . . . ?
N00D Fe04 O009 C013 174.7(6) . . . . ?
N00D Fe04 O00A C00U -21.7(6) . . . . ?
N00D C00Q C00Y C00U -6.2(12) . . . . ?
N00D C00Q C00Y C00X 179.3(7) . . . . ?
N00D C00S C00V C00K -177.2(7) . . . . ?
N00E Fe04 O00A C00U -118.7(6) . . . . ?
N00E C010 C015 C01F 3.4(12) . . . . ?
N00E C014 C01D C01F 3.0(12) . . . . ?
N00E C014 C01D C01G -177.9(7) . . . . ?
C00I C00F C00O F008 178.5(7) . . . . ?
C00I C00F C00O C00G -2.5(12) . . . . ?
C00I C00H C00L F007 179.3(7) . . . . ?
C00I C00H C00L C00G -2.7(12) . . . . ?
C00J C00N C00T C00M -1.8(10) . . . . ?
C00J C00N C00T C00Z -179.7(7) . . . . ?
C00L C00G C00O F008 -179.5(7) . . . . ?
C00L C00G C00O C00F 1.5(12) . . . . ?
C00L C00H C00I F006 -178.0(7) . . . . ?
C00L C00H C00I C00F 1.6(12) . . . . ?
C00M N00C C00R C00J -1.5(10) . . . . ?
C00M C00S C00V C00K 0.7(10) . . . . ?
C00M C00T C00Z C00K 1.1(11) . . . . ?
C00N C00J C00R N00C 1.2(11) . . . . ?
C00N C00T C00Z C00K 179.0(7) . . . . ?
C00O C00F C00I F006 -179.4(7) . . . . ?
C00O C00F C00I C00H 0.9(12) . . . . ?
C00O C00G C00L F007 179.2(7) . . . . ?
C00O C00G C00L C00H 1.2(12) . . . . ?
C00P N00B C00W C01B 176.8(7) . . . . ?
C00P C012 C019 C01G 1.7(14) . . . . ?
C00P C014 C01D C01F -176.7(7) . . . . ?
C00P C014 C01D C01G 2.4(12) . . . . ?
C00Q N00D C00S C00M 166.7(6) . . . . ?
C00Q N00D C00S C00V -15.3(11) . . . . ?
C00R N00C C00M C00S -179.8(6) . . . . ?
C00R N00C C00M C00T 0.1(10) . . . . ?
C00R C00J C00N C00T 0.5(10) . . . . ?
C00S N00D C00Q C00Y 176.4(7) . . . . ?
C00S C00M C00T C00N -178.6(6) . . . . ?
C00S C00M C00T C00Z -0.5(10) . . . . ?
C00T C00M C00S N00D 177.8(6) . . . . ?
C00T C00M C00S C00V -0.4(10) . . . . ?
C00V C00K C00Z C00T -0.9(11) . . . . ?
C00W N00B C00P C012 1.0(12) . . . . ?
C00W N00B C00P C014 179.9(7) . . . . ?
C00X C016 C01C C01E 2.6(14) . . . . ?
C00Y C00U C01E C01C -2.9(12) . . . . ?
C00Y C00X C016 C01C -3.2(13) . . . . ?
C00Z C00K C00V C00S -0.1(11) . . . . ?
C010 N00E C014 C00P 177.7(7) . . . . ?
C010 N00E C014 C01D -1.9(11) . . . . ?
C010 C015 C01F C01D -2.2(12) . . . . ?
C011 C017 C01A C01B -4.6(14) . . . . ?
C012 C00P C014 N00E 175.9(7) . . . . ?
C012 C00P C014 C01D -4.4(12) . . . . ?
C012 C019 C01G C01D -3.8(13) . . . . ?
C014 N00E C010 C015 -1.3(11) . . . . ?
C014 C00P C012 C019 2.4(12) . . . . ?
C014 C01D C01F C015 -0.9(12) . . . . ?
C014 C01D C01G C019 1.7(13) . . . . ?
C016 C00X C00Y C00Q 175.3(8) . . . . ?
C016 C00X C00Y C00U 0.7(12) . . . . ?
C016 C01C C01E C00U 0.5(14) . . . . ?
C017 C011 C018 C013 0.3(13) . . . . ?
C017 C01A C01B C00W 179.7(8) . . . . ?
C017 C01A C01B C013 3.5(12) . . . . ?
C018 C011 C017 C01A 2.7(14) . . . . ?
C018 C013 C01B C00W -176.5(7) . . . . ?
C018 C013 C01B C01A -0.5(11) . . . . ?
C01B C013 C018 C011 -1.4(12) . . . . ?
C01E C00U C00Y C00Q -172.0(7) . . . . ?
C01E C00U C00Y C00X 2.3(11) . . . . ?
C01F C01D C01G C019 -179.3(8) . . . . ?
C01G C01D C01F C015 -179.9(8) . . . . ?

_shelx_SHELXL_version_number     2016/4

_olex2_submission_special_instructions 'No special instructions were received'
