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

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

data_13febb
_database_code_depnum_ccdc_archive 'CCDC 1419967'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C280 H312 Cl24 Fe4 I12 N16'
_chemical_formula_weight         6498.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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

_cell_length_a                   23.387(5)
_cell_length_b                   17.301(4)
_cell_length_c                   18.913(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7653(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             3252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.656
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39292
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7359
_reflns_number_gt                4560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1213P)²+33.9117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7359
_refine_ls_number_parameters     437
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2379
_refine_ls_wR_factor_gt          0.1983
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.36449(7) 0.7500 0.43473(9) 0.0235(4) Uani 1 2 d S T P . .
I1 I 0.31127(4) 0.7500 0.30505(4) 0.0390(3) Uani 1 2 d S T P . .
I2 I 0.40622(4) 0.7500 0.19711(5) 0.0397(3) Uani 1 2 d S T P . .
I3 I 0.48620(6) 0.7500 0.08443(7) 0.0724(4) Uani 1 2 d S T P . .
N1 N 0.3664(3) 0.6384(4) 0.4391(3) 0.0227(14) Uani 1 1 d . . . . .
N2 N 0.2982(4) 0.7500 0.4994(5) 0.027(2) Uani 1 2 d S T P . .
N3 N 0.4444(4) 0.7500 0.4053(5) 0.025(2) Uani 1 2 d S T P . .
C1 C 0.4014(3) 0.5926(4) 0.3952(4) 0.0240(18) Uani 1 1 d . . . . .
C2 C 0.3706(3) 0.5247(5) 0.3725(4) 0.0242(18) Uani 1 1 d . . . . .
C3 C 0.3182(4) 0.5267(5) 0.4059(5) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.3169(3) 0.5933(4) 0.4499(4) 0.0245(18) Uani 1 1 d . . . . .
C5 C 0.2776(3) 0.6119(5) 0.5038(4) 0.0244(18) Uani 1 1 d . . . . .
C6 C 0.2759(3) 0.6851(5) 0.5337(4) 0.0253(18) Uani 1 1 d . . . . .
C7 C 0.2457(3) 0.7099(5) 0.5973(4) 0.0268(18) Uani 1 1 d . . . . .
C8 C 0.5392(3) 0.7112(5) 0.4013(4) 0.0279(19) Uani 1 1 d . . . . .
C9 C 0.4805(4) 0.6861(5) 0.3994(4) 0.0277(19) Uani 1 1 d . . . . .
C10 C 0.4588(3) 0.6125(5) 0.3838(4) 0.0257(18) Uani 1 1 d . . . . .
C11 C 0.3861(4) 0.4690(5) 0.3147(4) 0.0278(18) Uani 1 1 d . . . . .
H11A H 0.3650 0.4200 0.3219 0.033 Uiso 1 1 calc R U . . .
H11B H 0.4275 0.4573 0.3175 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3724(4) 0.5008(6) 0.2414(5) 0.038(2) Uani 1 1 d . . . . .
H12A H 0.3851 0.4639 0.2053 0.057 Uiso 1 1 calc R U . . .
H12B H 0.3923 0.5502 0.2346 0.057 Uiso 1 1 calc R U . . .
H12C H 0.3311 0.5089 0.2371 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2681(4) 0.4743(5) 0.3899(5) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.2506 0.4566 0.4347 0.038 Uiso 1 1 calc R U . . .
H13B H 0.2817 0.4282 0.3638 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2234(4) 0.5168(6) 0.3457(5) 0.040(2) Uani 1 1 d . . . . .
H14A H 0.1939 0.4803 0.3304 0.059 Uiso 1 1 calc R U . . .
H14B H 0.2418 0.5397 0.3041 0.059 Uiso 1 1 calc R U . . .
H14C H 0.2059 0.5577 0.3742 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2256(4) 0.6605(5) 0.6570(5) 0.037(2) Uani 1 1 d . . . . .
H15A H 0.2043 0.6156 0.6379 0.044 Uiso 1 1 calc R U . . .
H15B H 0.1990 0.6906 0.6870 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2754(4) 0.6314(6) 0.7022(5) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.2609 0.5964 0.7388 0.072 Uiso 1 1 calc R U . . .
H16B H 0.2945 0.6755 0.7247 0.072 Uiso 1 1 calc R U . . .
H16C H 0.3028 0.6039 0.6722 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5905(4) 0.6600(5) 0.4117(5) 0.037(2) Uani 1 1 d . . . . .
H17A H 0.6254 0.6889 0.3986 0.045 Uiso 1 1 calc R U . . .
H17B H 0.5874 0.6148 0.3798 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5959(4) 0.6318(6) 0.4880(5) 0.046(3) Uani 1 1 d . . . . .
H18A H 0.6298 0.5989 0.4924 0.069 Uiso 1 1 calc R U . . .
H18B H 0.5617 0.6020 0.5008 0.069 Uiso 1 1 calc R U . . .
H18C H 0.5996 0.6763 0.5197 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2387(4) 0.5520(5) 0.5303(4) 0.0290(19) Uani 1 1 d . . . . .
C20 C 0.2598(4) 0.4882(5) 0.5660(4) 0.031(2) Uani 1 1 d . . . . .
H20A H 0.2998 0.4838 0.5739 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2232(4) 0.4300(5) 0.5908(5) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.1652(4) 0.4363(5) 0.5763(5) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.1401 0.3965 0.5917 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1425(4) 0.4992(5) 0.5397(5) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.1797(3) 0.5569(5) 0.5177(4) 0.030(2) Uani 1 1 d . . . . .
H24A H 0.1648 0.6006 0.4935 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2470(4) 0.3607(6) 0.6315(6) 0.048(3) Uani 1 1 d . . . . .
H25A H 0.2155 0.3328 0.6542 0.072 Uiso 1 1 calc R U . . .
H25B H 0.2738 0.3789 0.6676 0.072 Uiso 1 1 calc R U . . .
H25C H 0.2669 0.3261 0.5987 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0786(4) 0.5055(6) 0.5268(5) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.0591 0.5165 0.5716 0.067 Uiso 1 1 calc R U . . .
H26B H 0.0643 0.4567 0.5074 0.067 Uiso 1 1 calc R U . . .
H26C H 0.0711 0.5474 0.4933 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4973(3) 0.5540(5) 0.3509(4) 0.0253(18) Uani 1 1 d . . . . .
C28 C 0.5118(3) 0.5624(5) 0.2781(4) 0.0302(19) Uani 1 1 d . . . . .
H28A H 0.4996 0.6071 0.2531 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5427(4) 0.5073(5) 0.2438(4) 0.0293(19) Uani 1 1 d . . . . .
C30 C 0.5628(4) 0.4434(5) 0.2823(5) 0.035(2) Uani 1 1 d . . . . .
H30A H 0.5855 0.4058 0.2588 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5504(3) 0.4332(5) 0.3539(4) 0.0302(19) Uani 1 1 d . . . . .
C32 C 0.5171(4) 0.4892(5) 0.3870(5) 0.030(2) Uani 1 1 d . . . . .
H32A H 0.5075 0.4830 0.4355 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5546(5) 0.5133(7) 0.1643(5) 0.049(3) Uani 1 1 d . . . . .
H33A H 0.5361 0.5597 0.1454 0.074 Uiso 1 1 calc R U . . .
H33B H 0.5395 0.4675 0.1403 0.074 Uiso 1 1 calc R U . . .
H33C H 0.5960 0.5166 0.1564 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5711(4) 0.3642(5) 0.3943(5) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.5390 0.3410 0.4201 0.060 Uiso 1 1 calc R U . . .
H34B H 0.6007 0.3803 0.4280 0.060 Uiso 1 1 calc R U . . .
H34C H 0.5871 0.3262 0.3614 0.060 Uiso 1 1 calc R U . . .
C1S C 0.642(2) 0.7500 0.1832(15) 0.19(2) Uani 1 2 d DS T P A 1
H1SA H 0.5984 0.7500 0.1659 0.224 Uiso 1 2 d S U P B 1
Cl1 Cl 0.6656(2) 0.7500 0.0997(2) 0.0630(11) Uani 1 2 d DS T P A 1
Cl2 Cl 0.6292(6) 0.8315(5) 0.2255(4) 0.074(3) Uani 0.5 1 d D . P A 1
Cl3 Cl 0.6406(16) 0.6698(14) 0.2300(15) 0.301(18) Uani 0.5 1 d D . P A 1
C2S C 0.1531(18) 0.2500 0.4407(15) 0.066(12) Uani 0.5 2 d DS T P C 2
H2SA H 0.1381 0.2500 0.4884 0.080 Uiso 0.5 2 d S U P D 2
Cl4 Cl 0.1250(17) 0.177(2) 0.400(3) 0.081(12) Uani 0.25 1 d D . P C 2
Cl5 Cl 0.1322(16) 0.3384(19) 0.400(3) 0.052(6) Uani 0.25 1 d D . P C 2
Cl6 Cl 0.2282(4) 0.2500 0.4481(6) 0.080(3) Uani 0.5 2 d DS T P C 2
C3S C 0.4627(19) 0.2500 0.122(2) 0.12(2) Uani 0.5 2 d DS T P E 3
H3SA H 0.5005 0.2350 0.1020 0.144 Uiso 0.25 1 d . U P F 3
Cl7 Cl 0.436(4) 0.182(3) 0.214(3) 0.58(7) Uiso 0.25 1 d D . P E 3
Cl8 Cl 0.4103(8) 0.2500 0.0769(10) 0.157(6) Uiso 0.5 2 d DS . P E 3
Cl9 Cl 0.4683(7) 0.3310(9) 0.1815(8) 0.084(4) Uiso 0.25 1 d D . P E 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.932(6) 8_575 ?
Fe1 N1 1.932(6) . ?
Fe1 N3 1.951(9) . ?
Fe1 N2 1.975(10) . ?
Fe1 I1 2.7503(19) . ?
I1 I2 3.0164(14) . ?
I2 I3 2.8357(16) . ?
N1 C1 1.410(10) . ?
N1 C4 1.412(10) . ?
N2 C6 1.398(10) 8_575 ?
N2 C6 1.398(10) . ?
N3 C9 1.395(10) . ?
N3 C9 1.395(10) 8_575 ?
C1 C10 1.403(11) . ?
C1 C2 1.444(11) . ?
C2 C3 1.379(12) . ?
C2 C11 1.502(11) . ?
C3 C4 1.420(12) . ?
C3 C13 1.512(11) . ?
C4 C5 1.412(11) . ?
C5 C6 1.387(11) . ?
C5 C19 1.468(11) . ?
C6 C7 1.459(11) . ?
C7 C7 1.389(16) 8_575 ?
C7 C15 1.492(11) . ?
C8 C8 1.343(16) 8_575 ?
C8 C9 1.441(11) . ?
C8 C17 1.503(12) . ?
C9 C10 1.401(11) . ?
C10 C27 1.490(11) . ?
C11 C12 1.526(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.385(12) . ?
C19 C24 1.403(12) . ?
C20 C21 1.402(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(13) . ?
C21 C25 1.529(13) . ?
C22 C23 1.393(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(12) . ?
C23 C26 1.518(13) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.392(11) . ?
C27 C28 1.426(12) . ?
C28 C29 1.362(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.404(12) . ?
C29 C33 1.532(12) . ?
C30 C31 1.397(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(12) . ?
C31 C34 1.497(12) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C1S Cl3 1.65(3) . ?
C1S Cl3 1.65(3) 8_575 ?
C1S Cl2 1.648(15) . ?
C1S Cl2 1.648(15) 8_575 ?
C1S Cl1 1.67(2) . ?
C1S H1SA 1.0681 . ?
Cl2 Cl3 0.28(5) 8_575 ?
Cl3 Cl2 0.28(5) 8_575 ?
C2S Cl4 1.62(4) . ?
C2S Cl4 1.62(4) 8_565 ?
C2S Cl6 1.76(4) . ?
C2S Cl5 1.78(3) 8_565 ?
C2S Cl5 1.78(3) . ?
C2S H2SA 0.9684 . ?
Cl4 Cl5 0.31(8) 8_565 ?
Cl5 Cl4 0.31(8) 8_565 ?
C3S Cl8 1.50(5) . ?
C3S Cl9 1.80(3) . ?
C3S Cl9 1.80(3) 8_565 ?
C3S Cl7 2.19(6) . ?
C3S Cl7 2.19(6) 8_565 ?
C3S H3SA 1.0008 . ?
Cl7 Cl9 1.01(10) 8_565 ?
Cl7 Cl7 2.34(11) 8_565 ?
Cl9 Cl7 1.01(10) 8_565 ?

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 Fe1 N1 174.4(4) 8_575 . ?
N1 Fe1 N3 89.42(19) 8_575 . ?
N1 Fe1 N3 89.42(19) . . ?
N1 Fe1 N2 89.53(19) 8_575 . ?
N1 Fe1 N2 89.53(19) . . ?
N3 Fe1 N2 158.3(4) . . ?
N1 Fe1 I1 92.8(2) 8_575 . ?
N1 Fe1 I1 92.8(2) . . ?
N3 Fe1 I1 100.4(3) . . ?
N2 Fe1 I1 101.4(3) . . ?
Fe1 I1 I2 105.69(5) . . ?
I3 I2 I1 173.87(5) . . ?
C1 N1 C4 104.4(6) . . ?
C1 N1 Fe1 123.3(5) . . ?
C4 N1 Fe1 122.7(5) . . ?
C6 N2 C6 106.8(9) 8_575 . ?
C6 N2 Fe1 125.5(5) 8_575 . ?
C6 N2 Fe1 125.5(5) . . ?
C9 N3 C9 104.9(9) . 8_575 ?
C9 N3 Fe1 127.0(5) . . ?
C9 N3 Fe1 127.0(5) 8_575 . ?
C10 C1 N1 120.5(7) . . ?
C10 C1 C2 129.2(7) . . ?
N1 C1 C2 110.0(7) . . ?
C3 C2 C1 106.6(7) . . ?
C3 C2 C11 124.4(7) . . ?
C1 C2 C11 128.1(7) . . ?
C2 C3 C4 107.9(7) . . ?
C2 C3 C13 125.5(8) . . ?
C4 C3 C13 126.0(8) . . ?
C5 C4 N1 120.8(7) . . ?
C5 C4 C3 128.5(7) . . ?
N1 C4 C3 110.3(7) . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 C19 119.3(7) . . ?
C4 C5 C19 119.3(7) . . ?
C5 C6 N2 122.2(7) . . ?
C5 C6 C7 128.1(7) . . ?
N2 C6 C7 109.1(7) . . ?
C7 C7 C6 107.1(4) 8_575 . ?
C7 C7 C15 124.9(5) 8_575 . ?
C6 C7 C15 127.5(7) . . ?
C8 C8 C9 107.6(5) 8_575 . ?
C8 C8 C17 126.1(5) 8_575 . ?
C9 C8 C17 125.8(7) . . ?
N3 C9 C10 121.3(8) . . ?
N3 C9 C8 109.5(7) . . ?
C10 C9 C8 128.6(7) . . ?
C9 C10 C1 122.4(7) . . ?
C9 C10 C27 119.1(7) . . ?
C1 C10 C27 118.4(7) . . ?
C2 C11 C12 112.2(7) . . ?
C2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 C14 110.5(7) . . ?
C3 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 111.8(8) . . ?
C7 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C7 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 C18 112.2(8) . . ?
C8 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C8 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.8(8) . . ?
C20 C19 C5 120.5(8) . . ?
C24 C19 C5 120.6(8) . . ?
C19 C20 C21 121.1(8) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C22 C21 C20 118.3(9) . . ?
C22 C21 C25 121.2(8) . . ?
C20 C21 C25 120.5(9) . . ?
C21 C22 C23 122.1(8) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C24 C23 C22 118.2(9) . . ?
C24 C23 C26 121.1(9) . . ?
C22 C23 C26 120.7(8) . . ?
C23 C24 C19 121.4(8) . . ?
C23 C24 H24A 119.3 . . ?
C19 C24 H24A 119.3 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.5(7) . . ?
C32 C27 C10 122.9(7) . . ?
C28 C27 C10 118.5(7) . . ?
C29 C28 C27 121.0(8) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 118.8(8) . . ?
C28 C29 C33 121.1(8) . . ?
C30 C29 C33 120.1(8) . . ?
C31 C30 C29 122.3(8) . . ?
C31 C30 H30A 118.9 . . ?
C29 C30 H30A 118.9 . . ?
C32 C31 C30 117.6(8) . . ?
C32 C31 C34 120.4(8) . . ?
C30 C31 C34 122.0(8) . . ?
C27 C32 C31 121.7(8) . . ?
C27 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl3 C1S Cl3 115(3) . 8_575 ?
Cl3 C1S Cl2 117.2(17) . . ?
Cl3 C1S Cl2 9.8(17) 8_575 . ?
Cl3 C1S Cl2 9.8(17) . 8_575 ?
Cl3 C1S Cl2 117.2(17) 8_575 8_575 ?
Cl2 C1S Cl2 117.6(15) . 8_575 ?
Cl3 C1S Cl1 120.9(12) . . ?
Cl3 C1S Cl1 120.9(12) 8_575 . ?
Cl2 C1S Cl1 121.2(8) . . ?
Cl2 C1S Cl1 121.2(8) 8_575 . ?
Cl3 C1S H1SA 98.4 . . ?
Cl3 C1S H1SA 98.4 8_575 . ?
Cl2 C1S H1SA 88.7 . . ?
Cl2 C1S H1SA 88.7 8_575 . ?
Cl1 C1S H1SA 91.6 . . ?
Cl3 Cl2 C1S 85(6) 8_575 . ?
Cl2 Cl3 C1S 86(6) 8_575 . ?
Cl4 C2S Cl4 103(4) . 8_565 ?
Cl4 C2S Cl6 116(2) . . ?
Cl4 C2S Cl6 116(2) 8_565 . ?
Cl4 C2S Cl5 9(3) . 8_565 ?
Cl4 C2S Cl5 111(2) 8_565 8_565 ?
Cl6 C2S Cl5 108.0(19) . 8_565 ?
Cl4 C2S Cl5 111(2) . . ?
Cl4 C2S Cl5 9(3) 8_565 . ?
Cl6 C2S Cl5 108.0(19) . . ?
Cl5 C2S Cl5 119(3) 8_565 . ?
Cl4 C2S H2SA 107.1 . . ?
Cl4 C2S H2SA 107.1 8_565 . ?
Cl6 C2S H2SA 106.8 . . ?
Cl5 C2S H2SA 107.4 8_565 . ?
Cl5 C2S H2SA 107.4 . . ?
Cl5 Cl4 C2S 116(10) 8_565 . ?
Cl4 Cl5 C2S 55(10) 8_565 . ?
Cl8 C3S Cl9 114.7(19) . . ?
Cl8 C3S Cl9 114.7(19) . 8_565 ?
Cl9 C3S Cl9 103(2) . 8_565 ?
Cl8 C3S Cl7 103(3) . . ?
Cl9 C3S Cl7 87(2) . . ?
Cl9 C3S Cl7 27(3) 8_565 . ?
Cl8 C3S Cl7 103(3) . 8_565 ?
Cl9 C3S Cl7 27(3) . 8_565 ?
Cl9 C3S Cl7 87(2) 8_565 8_565 ?
Cl7 C3S Cl7 65(4) . 8_565 ?
Cl8 C3S H3SA 120.0 . . ?
Cl9 C3S H3SA 112.2 . . ?
Cl9 C3S H3SA 88.5 8_565 . ?
Cl7 C3S H3SA 115.0 . . ?
Cl7 C3S H3SA 134.5 8_565 . ?
Cl9 Cl7 C3S 54(2) 8_565 . ?
Cl9 Cl7 Cl7 103(3) 8_565 8_565 ?
C3S Cl7 Cl7 58(2) . 8_565 ?
Cl7 Cl9 C3S 99(3) 8_565 . ?

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
C4 N1 C1 C10 -168.1(7) . . . . ?
Fe1 N1 C1 C10 45.0(10) . . . . ?
C4 N1 C1 C2 7.0(8) . . . . ?
Fe1 N1 C1 C2 -139.9(6) . . . . ?
C10 C1 C2 C3 171.0(8) . . . . ?
N1 C1 C2 C3 -3.5(9) . . . . ?
C10 C1 C2 C11 -19.0(14) . . . . ?
N1 C1 C2 C11 166.5(8) . . . . ?
C1 C2 C3 C4 -1.5(9) . . . . ?
C11 C2 C3 C4 -172.0(8) . . . . ?
C1 C2 C3 C13 170.1(8) . . . . ?
C11 C2 C3 C13 -0.4(13) . . . . ?
C1 N1 C4 C5 165.5(7) . . . . ?
Fe1 N1 C4 C5 -47.4(10) . . . . ?
C1 N1 C4 C3 -8.0(9) . . . . ?
Fe1 N1 C4 C3 139.2(6) . . . . ?
C2 C3 C4 C5 -166.8(8) . . . . ?
C13 C3 C4 C5 21.7(14) . . . . ?
C2 C3 C4 N1 6.1(9) . . . . ?
C13 C3 C4 N1 -165.5(8) . . . . ?
N1 C4 C5 C6 19.4(12) . . . . ?
C3 C4 C5 C6 -168.4(8) . . . . ?
N1 C4 C5 C19 -158.8(7) . . . . ?
C3 C4 C5 C19 13.4(13) . . . . ?
C4 C5 C6 N2 21.0(13) . . . . ?
C19 C5 C6 N2 -160.7(8) . . . . ?
C4 C5 C6 C7 -168.0(8) . . . . ?
C19 C5 C6 C7 10.3(13) . . . . ?
C6 N2 C6 C5 164.0(5) 8_575 . . . ?
Fe1 N2 C6 C5 -32.0(12) . . . . ?
C6 N2 C6 C7 -8.5(12) 8_575 . . . ?
Fe1 N2 C6 C7 155.5(7) . . . . ?
C5 C6 C7 C7 -166.6(7) . . . 8_575 ?
N2 C6 C7 C7 5.3(7) . . . 8_575 ?
C5 C6 C7 C15 21.4(14) . . . . ?
N2 C6 C7 C15 -166.7(8) . . . . ?
C9 N3 C9 C10 -162.5(5) 8_575 . . . ?
Fe1 N3 C9 C10 28.7(12) . . . . ?
C9 N3 C9 C8 9.2(12) 8_575 . . . ?
Fe1 N3 C9 C8 -159.6(7) . . . . ?
C8 C8 C9 N3 -5.9(7) 8_575 . . . ?
C17 C8 C9 N3 166.4(8) . . . . ?
C8 C8 C9 C10 165.1(7) 8_575 . . . ?
C17 C8 C9 C10 -22.6(14) . . . . ?
N3 C9 C10 C1 -20.8(13) . . . . ?
C8 C9 C10 C1 169.1(8) . . . . ?
N3 C9 C10 C27 156.4(8) . . . . ?
C8 C9 C10 C27 -13.6(13) . . . . ?
N1 C1 C10 C9 -16.4(12) . . . . ?
C2 C1 C10 C9 169.6(8) . . . . ?
N1 C1 C10 C27 166.4(7) . . . . ?
C2 C1 C10 C27 -7.7(13) . . . . ?
C3 C2 C11 C12 90.5(10) . . . . ?
C1 C2 C11 C12 -77.9(10) . . . . ?
C2 C3 C13 C14 -102.6(10) . . . . ?
C4 C3 C13 C14 67.5(11) . . . . ?
C7 C7 C15 C16 -98.7(7) 8_575 . . . ?
C6 C7 C15 C16 71.8(11) . . . . ?
C8 C8 C17 C18 97.4(7) 8_575 . . . ?
C9 C8 C17 C18 -73.4(11) . . . . ?
C6 C5 C19 C20 -112.7(9) . . . . ?
C4 C5 C19 C20 65.6(11) . . . . ?
C6 C5 C19 C24 69.5(11) . . . . ?
C4 C5 C19 C24 -112.2(9) . . . . ?
C24 C19 C20 C21 -1.4(13) . . . . ?
C5 C19 C20 C21 -179.2(8) . . . . ?
C19 C20 C21 C22 2.4(13) . . . . ?
C19 C20 C21 C25 -178.7(8) . . . . ?
C20 C21 C22 C23 -1.6(13) . . . . ?
C25 C21 C22 C23 179.5(9) . . . . ?
C21 C22 C23 C24 -0.1(13) . . . . ?
C21 C22 C23 C26 -178.0(8) . . . . ?
C22 C23 C24 C19 1.2(13) . . . . ?
C26 C23 C24 C19 179.1(8) . . . . ?
C20 C19 C24 C23 -0.4(12) . . . . ?
C5 C19 C24 C23 177.4(8) . . . . ?
C9 C10 C27 C32 109.5(10) . . . . ?
C1 C10 C27 C32 -73.2(11) . . . . ?
C9 C10 C27 C28 -74.4(10) . . . . ?
C1 C10 C27 C28 102.9(9) . . . . ?
C32 C27 C28 C29 1.9(12) . . . . ?
C10 C27 C28 C29 -174.4(8) . . . . ?
C27 C28 C29 C30 -3.0(12) . . . . ?
C27 C28 C29 C33 175.6(8) . . . . ?
C28 C29 C30 C31 2.1(13) . . . . ?
C33 C29 C30 C31 -176.5(9) . . . . ?
C29 C30 C31 C32 -0.1(13) . . . . ?
C29 C30 C31 C34 178.9(8) . . . . ?
C28 C27 C32 C31 0.3(12) . . . . ?
C10 C27 C32 C31 176.3(8) . . . . ?
C30 C31 C32 C27 -1.1(13) . . . . ?
C34 C31 C32 C27 179.9(8) . . . . ?
Cl3 C1S Cl2 Cl3 79(8) . . . 8_575 ?
Cl2 C1S Cl2 Cl3 90(7) 8_575 . . 8_575 ?
Cl1 C1S Cl2 Cl3 -91(7) . . . 8_575 ?
Cl3 C1S Cl3 Cl2 106(7) 8_575 . . 8_575 ?
Cl2 C1S Cl3 Cl2 95(7) . . . 8_575 ?
Cl1 C1S Cl3 Cl2 -95(7) . . . 8_575 ?
Cl4 C2S Cl4 Cl5 154(22) 8_565 . . 8_565 ?
Cl6 C2S Cl4 Cl5 26(26) . . . 8_565 ?
Cl5 C2S Cl4 Cl5 150(26) . . . 8_565 ?
Cl4 C2S Cl5 Cl4 27(23) . . . 8_565 ?
Cl6 C2S Cl5 Cl4 156(24) . . . 8_565 ?
Cl5 C2S Cl5 Cl4 32(27) 8_565 . . 8_565 ?
Cl8 C3S Cl9 Cl7 69(4) . . . 8_565 ?
Cl9 C3S Cl9 Cl7 -56(4) 8_565 . . 8_565 ?
Cl7 C3S Cl9 Cl7 -34(3) . . . 8_565 ?

_refine_diff_density_max         2.636
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.201

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_23JANA_0M
_database_code_depnum_ccdc_archive 'CCDC 1419968'
_audit_update_record             
;
2015-08-21 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68.25 H76.50 Cl0.50 Fe I N4'
_chemical_formula_weight         1153.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

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

_cell_length_a                   19.736(5)
_cell_length_b                   24.456(5)
_cell_length_c                   31.304(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     15109(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_F_000             4812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.059     0.820     0.250    2375.5     327.1
         2     0.058     0.680     0.750    2375.3     327.0
_platon_squeeze_details

The unit cell contains TWO CH2Cl2 molecules which 
have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON. 

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       Ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87734
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13271
_reflns_number_gt                9478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1499P)²+49.2763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13271
_refine_ls_number_parameters     684
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2583
_refine_ls_wR_factor_gt          0.2383
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.01699(4) 0.30696(3) 0.09664(3) 0.0163(2) Uani 1 1 d . . . . .
I1 I 0.10315(3) 0.30371(2) 0.15615(2) 0.0571(2) Uani 1 1 d . . . . .
N1 N -0.04456(19) 0.25126(16) 0.12088(13) 0.0109(9) Uani 1 1 d . U . . .
N2 N -0.05025(19) 0.36383(16) 0.11410(13) 0.0103(8) Uani 1 1 d . . . . .
N3 N 0.06317(19) 0.36328(16) 0.06199(13) 0.0107(9) Uani 1 1 d . . . . .
N4 N 0.05031(19) 0.25032(16) 0.05559(13) 0.0123(9) Uani 1 1 d . U . . .
C1 C -0.0260(2) 0.19680(19) 0.12415(16) 0.0113(10) Uani 1 1 d . U . . .
C2 C -0.0475(2) 0.1749(2) 0.16458(18) 0.0174(12) Uani 1 1 d . . . . .
C3 C -0.0836(3) 0.2148(2) 0.18479(17) 0.0155(11) Uani 1 1 d . . . . .
C4 C -0.0851(2) 0.26175(18) 0.15599(15) 0.0103(10) Uani 1 1 d . U . . .
C5 C -0.1244(3) 0.3085(2) 0.15813(16) 0.0149(11) Uani 1 1 d . . . . .
C6 C -0.1125(2) 0.35513(19) 0.13337(16) 0.0110(10) Uani 1 1 d . . . . .
C7 C -0.1546(2) 0.40255(19) 0.12778(16) 0.0117(10) Uani 1 1 d . . . . .
C8 C -0.1161(3) 0.44178(19) 0.10863(16) 0.0129(10) Uani 1 1 d . . . . .
C9 C -0.0495(3) 0.41866(19) 0.10220(15) 0.0108(10) Uani 1 1 d . . . . .
C10 C 0.0109(2) 0.44520(19) 0.09042(15) 0.0118(10) Uani 1 1 d . . . . .
C11 C 0.0675(2) 0.41754(19) 0.07598(15) 0.0113(10) Uani 1 1 d . . . . .
C12 C 0.1364(2) 0.4376(2) 0.06866(16) 0.0139(11) Uani 1 1 d . . . . .
C13 C 0.1701(3) 0.3970(2) 0.04701(16) 0.0154(11) Uani 1 1 d . . . . .
C14 C 0.1230(2) 0.3521(2) 0.04092(16) 0.0128(10) Uani 1 1 d . . . . .
C15 C 0.1300(3) 0.3053(2) 0.01540(16) 0.0159(11) Uani 1 1 d . . . . .
C16 C 0.0883(2) 0.2597(2) 0.01947(16) 0.0132(11) Uani 1 1 d . U . . .
C17 C 0.0830(3) 0.2129(2) -0.00898(19) 0.0222(13) Uani 1 1 d . . . . .
C18 C 0.0493(3) 0.1731(2) 0.01327(19) 0.0216(12) Uani 1 1 d . . . . .
C19 C 0.0302(2) 0.1960(2) 0.05400(18) 0.0174(11) Uani 1 1 d . . . . .
C20 C 0.0021(2) 0.1693(2) 0.08939(17) 0.0146(11) Uani 1 1 d . U . . .
C21 C -0.0254(3) 0.1221(3) 0.1854(2) 0.0363(16) Uani 1 1 d . . . . .
H21A H -0.0300 0.0917 0.1647 0.044 Uiso 1 1 calc R U . . .
H21B H -0.0551 0.1141 0.2101 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0488(4) 0.1257(3) 0.2006(2) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.0607 0.0923 0.2162 0.077 Uiso 1 1 calc R U . . .
H22B H 0.0541 0.1573 0.2195 0.077 Uiso 1 1 calc R U . . .
H22C H 0.0787 0.1297 0.1758 0.077 Uiso 1 1 calc R U . . .
C23 C -0.1076(3) 0.2131(2) 0.22998(18) 0.0261(13) Uani 1 1 d . . . . .
H23A H -0.1102 0.1747 0.2399 0.031 Uiso 1 1 calc R U . . .
H23B H -0.1535 0.2293 0.2320 0.031 Uiso 1 1 calc R U . . .
C24 C -0.0574(4) 0.2458(3) 0.2587(2) 0.050(2) Uani 1 1 d . . . . .
H24A H -0.0733 0.2450 0.2883 0.075 Uiso 1 1 calc R U . . .
H24B H -0.0550 0.2837 0.2488 0.075 Uiso 1 1 calc R U . . .
H24C H -0.0123 0.2291 0.2570 0.075 Uiso 1 1 calc R U . . .
C25 C -0.2299(3) 0.4056(2) 0.13512(19) 0.0194(12) Uani 1 1 d . . . . .
H25A H -0.2448 0.4441 0.1328 0.023 Uiso 1 1 calc R U . . .
H25B H -0.2402 0.3929 0.1644 0.023 Uiso 1 1 calc R U . . .
C26 C -0.2693(3) 0.3710(2) 0.1032(2) 0.0289(14) Uani 1 1 d . . . . .
H26A H -0.3178 0.3731 0.1096 0.043 Uiso 1 1 calc R U . . .
H26B H -0.2543 0.3328 0.1051 0.043 Uiso 1 1 calc R U . . .
H26C H -0.2611 0.3846 0.0742 0.043 Uiso 1 1 calc R U . . .
C27 C -0.1421(3) 0.4962(2) 0.09201(18) 0.0200(12) Uani 1 1 d . . . . .
H27A H -0.1078 0.5249 0.0975 0.024 Uiso 1 1 calc R U . . .
H27B H -0.1839 0.5063 0.1076 0.024 Uiso 1 1 calc R U . . .
C28 C -0.1573(4) 0.4938(3) 0.0443(2) 0.0365(16) Uani 1 1 d . . . . .
H28A H -0.1736 0.5295 0.0346 0.055 Uiso 1 1 calc R U . . .
H28B H -0.1921 0.4661 0.0389 0.055 Uiso 1 1 calc R U . . .
H28C H -0.1159 0.4842 0.0287 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1679(3) 0.4882(2) 0.08650(17) 0.0192(12) Uani 1 1 d . . . . .
H29A H 0.1368 0.5195 0.0820 0.023 Uiso 1 1 calc R U . . .
H29B H 0.2104 0.4961 0.0709 0.023 Uiso 1 1 calc R U . . .
C30 C 0.1833(3) 0.4827(3) 0.1340(2) 0.0351(16) Uani 1 1 d . . . . .
H30A H 0.1968 0.5184 0.1455 0.053 Uiso 1 1 calc R U . . .
H30B H 0.2202 0.4564 0.1381 0.053 Uiso 1 1 calc R U . . .
H30C H 0.1427 0.4698 0.1490 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2451(3) 0.3960(2) 0.03885(18) 0.0212(12) Uani 1 1 d . . . . .
H31A H 0.2634 0.4336 0.0405 0.025 Uiso 1 1 calc R U . . .
H31B H 0.2540 0.3816 0.0098 0.025 Uiso 1 1 calc R U . . .
C32 C 0.2806(3) 0.3596(3) 0.0721(2) 0.0319(15) Uani 1 1 d . . . . .
H32A H 0.3296 0.3602 0.0672 0.048 Uiso 1 1 calc R U . . .
H32B H 0.2639 0.3220 0.0696 0.048 Uiso 1 1 calc R U . . .
H32C H 0.2709 0.3734 0.1009 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1037(3) 0.2099(3) -0.0552(2) 0.0321(15) Uani 1 1 d . . . . .
H33A H 0.1013 0.1714 -0.0650 0.039 Uiso 1 1 calc R U . . .
H33B H 0.1512 0.2223 -0.0581 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0585(4) 0.2450(4) -0.0832(2) 0.050(2) Uani 1 1 d . . . . .
H34A H 0.0690 0.2379 -0.1133 0.075 Uiso 1 1 calc R U . . .
H34B H 0.0664 0.2837 -0.0768 0.075 Uiso 1 1 calc R U . . .
H34C H 0.0109 0.2359 -0.0777 0.075 Uiso 1 1 calc R U . . .
C35 C 0.0260(3) 0.1191(3) -0.0056(2) 0.0335(16) Uani 1 1 d . . . . .
H35A H 0.0292 0.0901 0.0163 0.040 Uiso 1 1 calc R U . . .
H35B H 0.0560 0.1090 -0.0297 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0484(3) 0.1233(3) -0.0218(2) 0.047(2) Uani 1 1 d . . . . .
H36A H -0.0632 0.0876 -0.0325 0.070 Uiso 1 1 calc R U . . .
H36B H -0.0510 0.1503 -0.0449 0.070 Uiso 1 1 calc R U . . .
H36C H -0.0779 0.1347 0.0018 0.070 Uiso 1 1 calc R U . . .
C37 C -0.1828(3) 0.3095(2) 0.18906(17) 0.0186(12) Uani 1 1 d . . . . .
C38 C -0.2378(3) 0.2742(2) 0.18227(19) 0.0240(13) Uani 1 1 d . . . . .
H38A H -0.2383 0.2511 0.1579 0.029 Uiso 1 1 calc R U . . .
C39 C -0.2916(3) 0.2726(3) 0.2108(2) 0.0409(17) Uani 1 1 d . . . . .
C40 C -0.2879(4) 0.3054(4) 0.2465(2) 0.057(2) Uani 1 1 d . . . . .
H40A H -0.3243 0.3045 0.2664 0.068 Uiso 1 1 calc R U . . .
C41 C -0.2341(4) 0.3395(4) 0.2547(2) 0.054(2) Uani 1 1 d . . . . .
C42 C -0.1816(3) 0.3417(3) 0.22479(19) 0.0314(15) Uani 1 1 d . . . . .
H42A H -0.1446 0.3659 0.2293 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0138(3) 0.5059(2) 0.09514(17) 0.0151(11) Uani 1 1 d . . . . .
C44 C 0.0092(3) 0.5293(2) 0.13554(17) 0.0196(12) Uani 1 1 d . . . . .
H44A H 0.0028 0.5066 0.1598 0.024 Uiso 1 1 calc R U . . .
C45 C 0.0140(3) 0.5856(2) 0.14086(19) 0.0288(14) Uani 1 1 d . . . . .
C46 C 0.0240(3) 0.6179(2) 0.1048(2) 0.0299(15) Uani 1 1 d . . . . .
H46A H 0.0284 0.6563 0.1082 0.036 Uiso 1 1 calc R U . . .
C47 C 0.0276(3) 0.5960(2) 0.06433(17) 0.0186(12) Uani 1 1 d . . . . .
C48 C 0.0225(2) 0.5395(2) 0.06004(16) 0.0145(11) Uani 1 1 d . . . . .
H48A H 0.0249 0.5237 0.0324 0.017 Uiso 1 1 calc R U . . .
C49 C 0.1875(3) 0.3035(2) -0.01663(17) 0.0171(11) Uani 1 1 d . . . . .
C50 C 0.1872(3) 0.3376(2) -0.05202(17) 0.0179(11) Uani 1 1 d . . . . .
H50A H 0.1504 0.3620 -0.0565 0.021 Uiso 1 1 calc R U . . .
C51 C 0.2411(3) 0.3363(2) -0.08130(17) 0.0186(12) Uani 1 1 d . . . . .
C52 C 0.2948(3) 0.3007(2) -0.07333(17) 0.0163(11) Uani 1 1 d . . . . .
H52A H 0.3316 0.2994 -0.0929 0.020 Uiso 1 1 calc R U . . .
C53 C 0.2959(3) 0.2671(2) -0.03762(17) 0.0174(11) Uani 1 1 d . . . . .
C54 C 0.2410(3) 0.2684(2) -0.00981(17) 0.0163(11) Uani 1 1 d . . . . .
H54A H 0.2403 0.2448 0.0142 0.020 Uiso 1 1 calc R U . . .
C55 C 0.0006(3) 0.1075(2) 0.0899(2) 0.0251(13) Uani 1 1 d . U . . .
C56 C 0.0583(3) 0.0779(2) 0.0964(2) 0.0268(14) Uani 1 1 d . . . . .
H56A H 0.1004 0.0965 0.0993 0.032 Uiso 1 1 calc R U . . .
C57 C 0.0568(3) 0.0209(2) 0.0990(2) 0.0368(16) Uani 1 1 d . U . . .
C58 C -0.0052(4) -0.0050(3) 0.0940(3) 0.049(2) Uani 1 1 d . . . . .
H58A H -0.0072 -0.0437 0.0958 0.059 Uiso 1 1 calc R U . . .
C59 C -0.0642(3) 0.0238(3) 0.0865(3) 0.047(2) Uani 1 1 d . . . . .
C60 C -0.0616(3) 0.0810(2) 0.0850(2) 0.0328(16) Uani 1 1 d . . . . .
H60A H -0.1018 0.1015 0.0806 0.039 Uiso 1 1 calc R U . . .
C61 C -0.3512(4) 0.2339(4) 0.2029(3) 0.063(3) Uani 1 1 d . . . . .
H61A H -0.3573 0.2100 0.2277 0.094 Uiso 1 1 calc R U . . .
H61B H -0.3419 0.2115 0.1775 0.094 Uiso 1 1 calc R U . . .
H61C H -0.3925 0.2553 0.1982 0.094 Uiso 1 1 calc R U . . .
C62 C -0.2315(6) 0.3747(5) 0.2940(3) 0.104(4) Uani 1 1 d . . . . .
H62A H -0.2579 0.3574 0.3169 0.156 Uiso 1 1 calc R U . . .
H62B H -0.2506 0.4108 0.2876 0.156 Uiso 1 1 calc R U . . .
H62C H -0.1844 0.3788 0.3033 0.156 Uiso 1 1 calc R U . . .
C63 C 0.0100(5) 0.6105(3) 0.1851(2) 0.060(3) Uani 1 1 d . . . . .
H63A H 0.0262 0.6484 0.1840 0.090 Uiso 1 1 calc R U . . .
H63B H 0.0383 0.5893 0.2047 0.090 Uiso 1 1 calc R U . . .
H63C H -0.0371 0.6099 0.1950 0.090 Uiso 1 1 calc R U . . .
C64 C 0.0396(3) 0.6320(2) 0.0257(2) 0.0318(15) Uani 1 1 d . U . . .
H64A H 0.0468 0.6698 0.0350 0.048 Uiso 1 1 calc R U . . .
H64B H 0.0000 0.6303 0.0068 0.048 Uiso 1 1 calc R U . . .
H64C H 0.0797 0.6190 0.0102 0.048 Uiso 1 1 calc R U . . .
C65 C 0.2415(3) 0.3726(2) -0.11998(19) 0.0302(14) Uani 1 1 d . . . . .
H65A H 0.1955 0.3755 -0.1315 0.045 Uiso 1 1 calc R U . . .
H65B H 0.2716 0.3570 -0.1417 0.045 Uiso 1 1 calc R U . . .
H65C H 0.2578 0.4091 -0.1120 0.045 Uiso 1 1 calc R U . . .
C66 C 0.3545(3) 0.2289(2) -0.0291(2) 0.0277(14) Uani 1 1 d . . . . .
H66A H 0.3644 0.2078 -0.0549 0.042 Uiso 1 1 calc R U . . .
H66B H 0.3425 0.2040 -0.0058 0.042 Uiso 1 1 calc R U . . .
H66C H 0.3945 0.2503 -0.0210 0.042 Uiso 1 1 calc R U . . .
C67 C 0.1209(4) -0.0105(3) 0.1077(3) 0.053(2) Uani 1 1 d . . . . .
H67A H 0.1445 0.0060 0.1321 0.080 Uiso 1 1 calc R U . . .
H67B H 0.1502 -0.0092 0.0825 0.080 Uiso 1 1 calc R U . . .
H67C H 0.1097 -0.0486 0.1143 0.080 Uiso 1 1 calc R U . . .
C68 C -0.1321(4) -0.0045(3) 0.0797(4) 0.086(4) Uani 1 1 d . . . . .
H68A H -0.1285 -0.0429 0.0882 0.128 Uiso 1 1 calc R U . . .
H68B H -0.1447 -0.0022 0.0495 0.128 Uiso 1 1 calc R U . . .
H68C H -0.1668 0.0136 0.0971 0.128 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.976(4) . ?
Fe1 N1 1.977(4) . ?
Fe1 N2 1.999(4) . ?
Fe1 N4 2.001(4) . ?
Fe1 I1 2.5236(10) . ?
N1 C4 1.383(6) . ?
N1 C1 1.385(6) . ?
N2 C6 1.386(6) . ?
N2 C9 1.392(6) . ?
N3 C14 1.380(6) . ?
N3 C11 1.400(6) . ?
N4 C16 1.376(6) . ?
N4 C19 1.387(6) . ?
C1 C20 1.393(7) . ?
C1 C2 1.439(8) . ?
C2 C3 1.365(8) . ?
C2 C21 1.511(8) . ?
C3 C4 1.461(7) . ?
C3 C23 1.492(8) . ?
C4 C5 1.383(7) . ?
C5 C6 1.399(7) . ?
C5 C37 1.506(7) . ?
C6 C7 1.437(7) . ?
C7 C8 1.362(7) . ?
C7 C25 1.507(7) . ?
C8 C9 1.445(7) . ?
C8 C27 1.518(7) . ?
C9 C10 1.407(7) . ?
C10 C11 1.381(7) . ?
C10 C43 1.492(6) . ?
C11 C12 1.464(7) . ?
C12 C13 1.375(7) . ?
C12 C29 1.493(7) . ?
C13 C14 1.450(7) . ?
C13 C31 1.503(7) . ?
C14 C15 1.402(7) . ?
C15 C16 1.393(7) . ?
C15 C49 1.515(7) . ?
C16 C17 1.453(7) . ?
C17 C18 1.371(8) . ?
C17 C33 1.505(8) . ?
C18 C19 1.443(8) . ?
C18 C35 1.517(7) . ?
C19 C20 1.400(8) . ?
C20 C55 1.513(7) . ?
C21 C22 1.542(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.558(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.524(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.539(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.556(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.369(8) . ?
C37 C38 1.403(8) . ?
C38 C39 1.388(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.377(11) . ?
C39 C61 1.531(10) . ?
C40 C41 1.375(12) . ?
C40 H40A 0.9500 . ?
C41 C42 1.396(9) . ?
C41 C62 1.504(11) . ?
C42 H42A 0.9500 . ?
C43 C48 1.384(7) . ?
C43 C44 1.392(7) . ?
C44 C45 1.390(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(8) . ?
C45 C63 1.513(9) . ?
C46 C47 1.376(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.392(7) . ?
C47 C64 1.514(7) . ?
C48 H48A 0.9500 . ?
C49 C54 1.376(7) . ?
C49 C50 1.388(7) . ?
C50 C51 1.405(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.394(7) . ?
C51 C65 1.502(8) . ?
C52 C53 1.387(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.391(7) . ?
C53 C66 1.509(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.365(8) . ?
C55 C60 1.395(8) . ?
C56 C57 1.398(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(10) . ?
C57 C67 1.504(9) . ?
C58 C59 1.379(10) . ?
C58 H58A 0.9500 . ?
C59 C60 1.400(9) . ?
C59 C68 1.524(10) . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N1 167.06(17) . . ?
N3 Fe1 N2 88.36(17) . . ?
N1 Fe1 N2 88.08(16) . . ?
N3 Fe1 N4 88.76(17) . . ?
N1 Fe1 N4 88.36(16) . . ?
N2 Fe1 N4 151.14(17) . . ?
N3 Fe1 I1 96.69(12) . . ?
N1 Fe1 I1 96.26(12) . . ?
N2 Fe1 I1 105.51(12) . . ?
N4 Fe1 I1 103.35(12) . . ?
C4 N1 C1 105.8(4) . . ?
C4 N1 Fe1 122.2(3) . . ?
C1 N1 Fe1 121.9(3) . . ?
C6 N2 C9 105.9(4) . . ?
C6 N2 Fe1 127.0(3) . . ?
C9 N2 Fe1 126.2(3) . . ?
C14 N3 C11 106.6(4) . . ?
C14 N3 Fe1 121.3(3) . . ?
C11 N3 Fe1 121.1(3) . . ?
C16 N4 C19 106.6(4) . . ?
C16 N4 Fe1 126.3(3) . . ?
C19 N4 Fe1 126.3(3) . . ?
N1 C1 C20 120.7(5) . . ?
N1 C1 C2 110.2(4) . . ?
C20 C1 C2 128.6(5) . . ?
C3 C2 C1 107.2(4) . . ?
C3 C2 C21 124.2(5) . . ?
C1 C2 C21 127.8(5) . . ?
C2 C3 C4 106.7(5) . . ?
C2 C3 C23 125.8(5) . . ?
C4 C3 C23 126.9(5) . . ?
C5 C4 N1 121.1(4) . . ?
C5 C4 C3 129.1(5) . . ?
N1 C4 C3 109.5(4) . . ?
C4 C5 C6 123.6(5) . . ?
C4 C5 C37 118.3(4) . . ?
C6 C5 C37 118.1(4) . . ?
N2 C6 C5 121.0(4) . . ?
N2 C6 C7 109.6(4) . . ?
C5 C6 C7 129.0(4) . . ?
C8 C7 C6 107.5(4) . . ?
C8 C7 C25 125.6(4) . . ?
C6 C7 C25 126.2(4) . . ?
C7 C8 C9 107.0(4) . . ?
C7 C8 C27 125.5(5) . . ?
C9 C8 C27 127.0(4) . . ?
N2 C9 C10 121.5(4) . . ?
N2 C9 C8 109.3(4) . . ?
C10 C9 C8 128.9(4) . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 C43 119.3(4) . . ?
C9 C10 C43 117.7(4) . . ?
C10 C11 N3 121.2(4) . . ?
C10 C11 C12 129.6(4) . . ?
N3 C11 C12 109.0(4) . . ?
C13 C12 C11 106.4(4) . . ?
C13 C12 C29 125.7(5) . . ?
C11 C12 C29 127.3(5) . . ?
C12 C13 C14 107.6(4) . . ?
C12 C13 C31 124.9(5) . . ?
C14 C13 C31 126.6(5) . . ?
N3 C14 C15 121.2(4) . . ?
N3 C14 C13 109.6(4) . . ?
C15 C14 C13 129.0(5) . . ?
C16 C15 C14 122.9(5) . . ?
C16 C15 C49 118.6(4) . . ?
C14 C15 C49 118.4(4) . . ?
N4 C16 C15 122.1(4) . . ?
N4 C16 C17 109.4(4) . . ?
C15 C16 C17 128.1(5) . . ?
C18 C17 C16 106.5(5) . . ?
C18 C17 C33 125.8(5) . . ?
C16 C17 C33 127.5(5) . . ?
C17 C18 C19 107.4(5) . . ?
C17 C18 C35 124.6(5) . . ?
C19 C18 C35 127.1(5) . . ?
N4 C19 C20 122.1(5) . . ?
N4 C19 C18 109.2(5) . . ?
C20 C19 C18 128.4(5) . . ?
C1 C20 C19 123.4(5) . . ?
C1 C20 C55 117.8(5) . . ?
C19 C20 C55 118.8(5) . . ?
C2 C21 C22 111.0(5) . . ?
C2 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C2 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 109.3(5) . . ?
C3 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C3 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.1(4) . . ?
C7 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C7 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 111.6(4) . . ?
C8 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C8 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.0(4) . . ?
C12 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C12 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 110.0(4) . . ?
C13 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C13 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 111.6(5) . . ?
C17 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C17 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 110.8(5) . . ?
C18 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.5(5) . . ?
C42 C37 C5 121.4(5) . . ?
C38 C37 C5 119.0(5) . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C40 C39 C38 117.8(7) . . ?
C40 C39 C61 122.2(6) . . ?
C38 C39 C61 120.0(7) . . ?
C41 C40 C39 123.0(6) . . ?
C41 C40 H40A 118.5 . . ?
C39 C40 H40A 118.5 . . ?
C40 C41 C42 118.2(6) . . ?
C40 C41 C62 121.7(7) . . ?
C42 C41 C62 120.2(8) . . ?
C37 C42 C41 120.8(6) . . ?
C37 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C48 C43 C44 119.0(5) . . ?
C48 C43 C10 121.2(5) . . ?
C44 C43 C10 119.8(5) . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C44 C45 C46 118.3(5) . . ?
C44 C45 C63 120.3(6) . . ?
C46 C45 C63 121.4(5) . . ?
C47 C46 C45 122.3(5) . . ?
C47 C46 H46A 118.9 . . ?
C45 C46 H46A 118.9 . . ?
C46 C47 C48 118.1(5) . . ?
C46 C47 C64 121.2(5) . . ?
C48 C47 C64 120.7(5) . . ?
C43 C48 C47 121.5(5) . . ?
C43 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C54 C49 C50 120.2(5) . . ?
C54 C49 C15 119.4(5) . . ?
C50 C49 C15 120.4(5) . . ?
C49 C50 C51 120.2(5) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C52 C51 C50 118.3(5) . . ?
C52 C51 C65 120.6(5) . . ?
C50 C51 C65 121.1(5) . . ?
C53 C52 C51 121.7(5) . . ?
C53 C52 H52A 119.1 . . ?
C51 C52 H52A 119.1 . . ?
C52 C53 C54 118.6(5) . . ?
C52 C53 C66 121.4(5) . . ?
C54 C53 C66 120.0(5) . . ?
C49 C54 C53 121.0(5) . . ?
C49 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C56 C55 C60 120.3(5) . . ?
C56 C55 C20 120.9(5) . . ?
C60 C55 C20 118.7(5) . . ?
C55 C56 C57 121.2(6) . . ?
C55 C56 H56A 119.4 . . ?
C57 C56 H56A 119.4 . . ?
C58 C57 C56 117.9(6) . . ?
C58 C57 C67 122.1(6) . . ?
C56 C57 C67 120.0(6) . . ?
C59 C58 C57 122.1(6) . . ?
C59 C58 H58A 118.9 . . ?
C57 C58 H58A 118.9 . . ?
C58 C59 C60 118.9(6) . . ?
C58 C59 C68 122.4(6) . . ?
C60 C59 C68 118.7(7) . . ?
C55 C60 C59 119.5(6) . . ?
C55 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C39 C61 H61A 109.5 . . ?
C39 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C39 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C41 C62 H62A 109.5 . . ?
C41 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C41 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C45 C63 H63A 109.5 . . ?
C45 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C45 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C47 C64 H64A 109.5 . . ?
C47 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C47 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C51 C65 H65A 109.5 . . ?
C51 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C51 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C53 C66 H66A 109.5 . . ?
C53 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C53 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C57 C67 H67A 109.5 . . ?
C57 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C57 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C59 C68 H68A 109.5 . . ?
C59 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C59 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_refine_diff_density_max         1.387
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.141

_shelxl_version_number           2014-3

