# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1860756'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Fe N8, 2(Cl O4)'

_chemical_formula_sum            'C38 H28 Cl2 Fe N8 O8'
_chemical_formula_weight         851.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, 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                   12.1738(4)
_cell_length_b                   20.5576(6)
_cell_length_c                   15.1309(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.173(4)
_cell_angle_gamma                90
_cell_volume                     3481.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    4253
_cell_measurement_theta_min      3.1710
_cell_measurement_theta_max      66.8560


_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.484
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.37608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8775
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.301
_diffrn_reflns_theta_max         65.988
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3005
_reflns_number_gt                2866
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0486P)²+3.0623P] 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         3005
_refine_ls_number_parameters     278
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.80575(17) 0.07620(9) 0.66375(14) 0.0226(4) Uani 1 1 d . . . . .
H1 H 0.7811 0.0860 0.7131 0.027 Uiso 1 1 calc R U . . .
C2 C 0.74207(18) 0.03051(10) 0.59579(15) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.6765 0.0098 0.6002 0.031 Uiso 1 1 calc R U . . .
C3 C 0.77656(18) 0.01590(10) 0.52158(15) 0.0262(4) Uani 1 1 d . . . . .
H3 H 0.7335 -0.0139 0.4744 0.031 Uiso 1 1 calc R U . . .
C4 C 0.87703(18) 0.04650(9) 0.51852(14) 0.0229(4) Uani 1 1 d . . . . .
H4 H 0.9026 0.0371 0.4696 0.027 Uiso 1 1 calc R U . . .
C5 C 0.93840(16) 0.09112(9) 0.58929(13) 0.0186(4) Uani 1 1 d . . . . .
C6 C 1.04309(16) 0.12839(9) 0.59174(13) 0.0192(4) Uani 1 1 d . . . . .
C7 C 1.10044(18) 0.12515(10) 0.52958(14) 0.0232(4) Uani 1 1 d . . . . .
H7 H 1.0769 0.0951 0.4796 0.028 Uiso 1 1 calc R U . . .
C8 C 1.19472(18) 0.16788(10) 0.54318(15) 0.0248(4) Uani 1 1 d . . . . .
H8 H 1.2361 0.1652 0.5031 0.030 Uiso 1 1 calc R U . . .
C9 C 1.22767(17) 0.21432(10) 0.61570(14) 0.0244(4) Uani 1 1 d . . . . .
H9 H 1.2900 0.2432 0.6251 0.029 Uiso 1 1 calc R U . . .
C10 C 1.16328(16) 0.21543(9) 0.67313(13) 0.0198(4) Uani 1 1 d . . . . .
C11 C 1.21800(18) 0.32277(10) 0.75779(15) 0.0260(5) Uani 1 1 d . . . . .
H11 H 1.2590 0.3427 0.7246 0.031 Uiso 1 1 calc R U . . .
C12 C 1.18838(18) 0.35038(10) 0.82686(15) 0.0259(4) Uani 1 1 d . . . . .
H12 H 1.2049 0.3927 0.8501 0.031 Uiso 1 1 calc R U . . .
C13 C 1.12730(16) 0.30195(9) 0.85650(14) 0.0215(4) Uani 1 1 d . . . . .
C14 C 1.08238(17) 0.30745(10) 0.93300(14) 0.0218(4) Uani 1 1 d . . . . .
C15 C 1.02738(18) 0.36491(10) 0.94325(16) 0.0277(5) Uani 1 1 d . . . . .
H15 H 1.0164 0.3989 0.9000 0.033 Uiso 1 1 calc R U . . .
C16 C 0.98921(19) 0.37127(11) 1.01774(17) 0.0316(5) Uani 1 1 d . . . . .
H16 H 0.9525 0.4096 1.0241 0.038 Uiso 1 1 calc R U . . .
C17 C 1.00507(19) 0.32121(11) 1.08292(16) 0.0300(5) Uani 1 1 d . . . . .
H17 H 0.9799 0.3260 1.1332 0.036 Uiso 1 1 calc R U . . .
C18 C 1.05886(17) 0.26384(10) 1.07248(15) 0.0259(4) Uani 1 1 d . . . . .
H18 H 1.0681 0.2297 1.1151 0.031 Uiso 1 1 calc R U . . .
C19 C 1.09876(16) 0.25713(10) 0.99916(14) 0.0222(4) Uani 1 1 d . . . . .
H19 H 1.1367 0.2190 0.9938 0.027 Uiso 1 1 calc R U . . .
N1 N 0.90211(14) 0.10703(7) 0.66118(11) 0.0187(3) Uani 1 1 d . . . . .
N2 N 1.07690(13) 0.17269(7) 0.66367(11) 0.0171(3) Uani 1 1 d . . . . .
N3 N 1.17670(13) 0.26068(8) 0.74612(11) 0.0199(3) Uani 1 1 d . . . . .
N4 N 1.11779(13) 0.24723(8) 0.80544(11) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.927(2) -0.1443(11) 0.6869(13) 0.054(3) Uani 0.60(6) 1 d D . P A 1
O2 O 1.0659(16) -0.0633(9) 0.7030(10) 0.038(2) Uani 0.60(6) 1 d D . P A 1
O1' O 0.8940(18) -0.1231(16) 0.6737(9) 0.042(4) Uani 0.40(6) 1 d D . P A 2
O2' O 1.038(2) -0.0489(11) 0.6969(13) 0.031(3) Uani 0.40(6) 1 d D . P A 2
O3 O 1.49042(19) -0.00007(9) 0.82461(14) 0.0570(5) Uani 1 1 d . . . . .
O4 O 1.60380(15) 0.07970(9) 0.79011(13) 0.0486(5) Uani 1 1 d . . . . .
Cl1 Cl 1.0000 -0.09603(3) 0.7500 0.02706(17) Uani 1 2 d DS T P . .
Cl2 Cl 1.5000 0.03919(3) 0.7500 0.02820(18) Uani 1 2 d S T P . .
Fe1 Fe 1.0000 0.17472(2) 0.7500 0.01521(13) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(2) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.365(2) . ?
C5 C6 1.475(3) . ?
C6 N2 1.353(2) . ?
C6 C7 1.376(3) . ?
C7 C8 1.395(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.334(2) . ?
C10 N3 1.403(2) . ?
C11 C12 1.357(3) . ?
C11 N3 1.358(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(3) . ?
C12 H12 0.9300 . ?
C13 N4 1.344(2) . ?
C13 C14 1.466(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.398(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N1 Fe1 1.9755(16) . ?
N2 Fe1 1.8833(15) . ?
N3 N4 1.380(2) . ?
N4 Fe1 2.0088(16) . ?
O1 Cl1 1.422(8) . ?
O2 Cl1 1.432(9) . ?
O1' Cl1 1.461(10) . ?
O2' Cl1 1.448(13) . ?
O3 Cl2 1.4294(17) . ?
O4 Cl2 1.4336(17) . ?
Cl1 O1 1.422(8) 2_756 ?
Cl1 O2 1.432(9) 2_756 ?
Cl1 O2' 1.448(13) 2_756 ?
Cl1 O1' 1.461(10) 2_756 ?
Cl2 O3 1.4294(17) 2_856 ?
Cl2 O4 1.4336(17) 2_856 ?
Fe1 N2 1.8833(15) 2_756 ?
Fe1 N1 1.9755(16) 2_756 ?
Fe1 N4 2.0088(16) 2_756 ?

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 122.52(18) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.50(19) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.82(19) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.17(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.99(17) . . ?
N1 C5 C6 113.76(16) . . ?
C4 C5 C6 124.16(17) . . ?
N2 C6 C7 120.45(18) . . ?
N2 C6 C5 110.86(16) . . ?
C7 C6 C5 128.58(18) . . ?
C6 C7 C8 118.56(18) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 120.96(18) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 116.71(18) . . ?
C10 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
N2 C10 C9 122.71(18) . . ?
N2 C10 N3 111.32(16) . . ?
C9 C10 N3 125.96(18) . . ?
C12 C11 N3 107.25(18) . . ?
C12 C11 H11 126.4 . . ?
N3 C11 H11 126.4 . . ?
C11 C12 C13 106.34(18) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
N4 C13 C12 110.10(18) . . ?
N4 C13 C14 122.94(17) . . ?
C12 C13 C14 126.94(18) . . ?
C15 C14 C19 119.08(19) . . ?
C15 C14 C13 119.80(19) . . ?
C19 C14 C13 121.05(18) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.32(19) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C1 N1 C5 117.96(17) . . ?
C1 N1 Fe1 127.64(14) . . ?
C5 N1 Fe1 114.40(12) . . ?
C10 N2 C6 120.46(16) . . ?
C10 N2 Fe1 119.80(13) . . ?
C6 N2 Fe1 119.73(12) . . ?
C11 N3 N4 111.37(16) . . ?
C11 N3 C10 130.38(17) . . ?
N4 N3 C10 116.74(15) . . ?
C13 N4 N3 104.90(15) . . ?
C13 N4 Fe1 138.35(13) . . ?
N3 N4 Fe1 110.21(11) . . ?
O1 Cl1 O1 91(3) . 2_756 ?
O1 Cl1 O2 109.6(4) . 2_756 ?
O1 Cl1 O2 108.6(6) 2_756 2_756 ?
O1 Cl1 O2 108.6(6) . . ?
O1 Cl1 O2 109.6(4) 2_756 . ?
O2 Cl1 O2 124.0(18) 2_756 . ?
O2' Cl1 O2' 96(2) . 2_756 ?
O2' Cl1 O1' 108.5(7) . 2_756 ?
O2' Cl1 O1' 101.1(13) 2_756 2_756 ?
O2' Cl1 O1' 101.1(13) . . ?
O2' Cl1 O1' 108.5(7) 2_756 . ?
O1' Cl1 O1' 135(3) 2_756 . ?
O3 Cl2 O3 111.24(17) . 2_856 ?
O3 Cl2 O4 109.02(12) . . ?
O3 Cl2 O4 109.28(11) 2_856 . ?
O3 Cl2 O4 109.28(11) . 2_856 ?
O3 Cl2 O4 109.03(12) 2_856 2_856 ?
O4 Cl2 O4 108.97(16) . 2_856 ?
N2 Fe1 N2 177.46(9) 2_756 . ?
N2 Fe1 N1 81.02(6) 2_756 2_756 ?
N2 Fe1 N1 97.17(6) . 2_756 ?
N2 Fe1 N1 97.17(6) 2_756 . ?
N2 Fe1 N1 81.02(6) . . ?
N1 Fe1 N1 90.43(9) 2_756 . ?
N2 Fe1 N4 80.68(6) 2_756 2_756 ?
N2 Fe1 N4 101.23(6) . 2_756 ?
N1 Fe1 N4 161.30(6) 2_756 2_756 ?
N1 Fe1 N4 95.64(6) . 2_756 ?
N2 Fe1 N4 101.23(6) 2_756 . ?
N2 Fe1 N4 80.68(6) . . ?
N1 Fe1 N4 95.64(6) 2_756 . ?
N1 Fe1 N4 161.30(6) . . ?
N4 Fe1 N4 84.19(9) 2_756 . ?

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 -0.7(3) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 N1 -1.3(3) . . . . ?
C3 C4 C5 C6 -177.61(18) . . . . ?
N1 C5 C6 N2 -2.7(2) . . . . ?
C4 C5 C6 N2 173.96(17) . . . . ?
N1 C5 C6 C7 -178.84(18) . . . . ?
C4 C5 C6 C7 -2.2(3) . . . . ?
N2 C6 C7 C8 0.8(3) . . . . ?
C5 C6 C7 C8 176.64(18) . . . . ?
C6 C7 C8 C9 -2.2(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 N2 2.9(3) . . . . ?
C8 C9 C10 N3 -175.77(17) . . . . ?
N3 C11 C12 C13 0.1(2) . . . . ?
C11 C12 C13 N4 -1.4(2) . . . . ?
C11 C12 C13 C14 176.92(19) . . . . ?
N4 C13 C14 C15 -140.9(2) . . . . ?
C12 C13 C14 C15 41.0(3) . . . . ?
N4 C13 C14 C19 42.2(3) . . . . ?
C12 C13 C14 C19 -135.9(2) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
C13 C14 C15 C16 -177.38(18) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C17 C18 C19 C14 -1.8(3) . . . . ?
C15 C14 C19 C18 1.3(3) . . . . ?
C13 C14 C19 C18 178.15(17) . . . . ?
C2 C1 N1 C5 -1.2(3) . . . . ?
C2 C1 N1 Fe1 178.29(14) . . . . ?
C4 C5 N1 C1 2.2(3) . . . . ?
C6 C5 N1 C1 178.92(16) . . . . ?
C4 C5 N1 Fe1 -177.36(14) . . . . ?
C6 C5 N1 Fe1 -0.66(19) . . . . ?
C9 C10 N2 C6 -4.5(3) . . . . ?
N3 C10 N2 C6 174.38(15) . . . . ?
C9 C10 N2 Fe1 176.33(14) . . . . ?
N3 C10 N2 Fe1 -4.8(2) . . . . ?
C7 C6 N2 C10 2.5(3) . . . . ?
C5 C6 N2 C10 -174.02(16) . . . . ?
C7 C6 N2 Fe1 -178.30(14) . . . . ?
C5 C6 N2 Fe1 5.2(2) . . . . ?
C12 C11 N3 N4 1.2(2) . . . . ?
C12 C11 N3 C10 166.51(18) . . . . ?
N2 C10 N3 C11 -153.21(19) . . . . ?
C9 C10 N3 C11 25.6(3) . . . . ?
N2 C10 N3 N4 11.4(2) . . . . ?
C9 C10 N3 N4 -169.73(17) . . . . ?
C12 C13 N4 N3 2.1(2) . . . . ?
C14 C13 N4 N3 -176.33(16) . . . . ?
C12 C13 N4 Fe1 -144.77(16) . . . . ?
C14 C13 N4 Fe1 36.9(3) . . . . ?
C11 N3 N4 C13 -2.0(2) . . . . ?
C10 N3 N4 C13 -169.53(15) . . . . ?
C11 N3 N4 Fe1 155.15(13) . . . . ?
C10 N3 N4 Fe1 -12.33(18) . . . . ?
C10 N2 Fe1 N1 -96.00(14) . . . 2_756 ?
C6 N2 Fe1 N1 84.83(14) . . . 2_756 ?
C10 N2 Fe1 N1 174.70(15) . . . . ?
C6 N2 Fe1 N1 -4.47(13) . . . . ?
C10 N2 Fe1 N4 80.69(14) . . . 2_756 ?
C6 N2 Fe1 N4 -98.49(14) . . . 2_756 ?
C10 N2 Fe1 N4 -1.43(14) . . . . ?
C6 N2 Fe1 N4 179.40(14) . . . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1860758'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N10 Zn, 2(Cl O4)'
_chemical_formula_sum            'C36 H26 Cl2 N10 O8 Zn'
_chemical_formula_weight         862.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.1125(6)
_cell_length_b                   12.5935(3)
_cell_length_c                   13.1876(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3838.48(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    5486
_cell_measurement_theta_min      3.3580
_cell_measurement_theta_max      64.6520


_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.52346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.629
_oxdiff_exptl_absorpt_empirical_full_max 1.616
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15447
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.825
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_full        65.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_point_group_measured_fraction_full 0.748
_reflns_number_total             4891
_reflns_number_gt                4262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.435
_reflns_Friedel_fraction_max     0.476
_reflns_Friedel_fraction_full    0.476

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1703P)²+8.9869P] 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_abs_structure_details 
;
 Flack x determined using 1171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.033(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4891
_refine_ls_number_parameters     529
_refine_ls_number_restraints     687
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.2744
_refine_ls_wR_factor_gt          0.2638
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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
C3 C 0.7453(13) 0.846(2) 0.459(2) 0.155(8) Uani 1 1 d . U . . .
H1A H 0.7422 0.8269 0.5270 0.185 Uiso 1 1 calc R U . . .
C2 C 0.7944(13) 0.872(2) 0.4217(19) 0.147(7) Uani 1 1 d . U . . .
H2A H 0.8274 0.8700 0.4620 0.177 Uiso 1 1 calc R U . . .
C24 C 0.8694(5) 0.9070(10) 0.0676(10) 0.066(3) Uani 1 1 d . U . . .
C31 C 0.7403(4) 1.2216(8) 0.1937(7) 0.043(2) Uani 1 1 d D U . . .
C30 C 0.7833(5) 1.2930(10) 0.2313(9) 0.060(3) Uani 1 1 d D U . . .
H006 H 0.7777 1.3576 0.2639 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7653(7) 0.6568(10) -0.0508(10) 0.072(3) Uani 1 1 d . U . . .
H007 H 0.7410 0.6055 -0.0786 0.087 Uiso 1 1 calc R U . . .
C29 C 0.8324(5) 1.2464(9) 0.2092(9) 0.060(3) Uani 1 1 d . U . . .
H009 H 0.8689 1.2740 0.2233 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8269(7) 0.6422(12) -0.0401(11) 0.079(4) Uani 1 1 d . U . . .
H011 H 0.8439 0.5792 -0.0616 0.095 Uiso 1 1 calc R U . . .
C25 C 0.9292(5) 0.9103(11) 0.0782(13) 0.076(3) Uani 1 1 d . U . . .
H014 H 0.9519 0.8521 0.0607 0.092 Uiso 1 1 calc R U . . .
C23 C 0.8346(6) 0.8159(10) 0.0281(9) 0.064(3) Uani 1 1 d . U . . .
C26 C 0.9534(6) 0.9994(13) 0.1146(16) 0.096(5) Uani 1 1 d . U . . .
H016 H 0.9934 1.0027 0.1215 0.115 Uiso 1 1 calc R U . . .
C19 C 0.7456(6) 0.7539(11) -0.0160(10) 0.065(3) Uani 1 1 d . U . . .
H017 H 0.7059 0.7663 -0.0189 0.078 Uiso 1 1 calc R U . . .
C5 C 0.7001(9) 0.8853(11) 0.2954(13) 0.097(4) Uani 1 1 d . U . . .
C10 C 0.6223(7) 0.9388(10) 0.0734(15) 0.083(3) Uani 1 1 d . U . . .
C13 C 0.6970(8) 1.0444(12) -0.1345(10) 0.082(3) Uani 1 1 d . U . . .
C12 C 0.6433(9) 1.0427(13) -0.1858(14) 0.095(4) Uani 1 1 d . U . . .
H024 H 0.6365 1.0639 -0.2523 0.114 Uiso 1 1 calc R U . . .
C22 C 0.8591(7) 0.7171(12) -0.0003(12) 0.083(4) Uani 1 1 d . U . . .
H025 H 0.8984 0.7052 0.0093 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6017(10) 1.0022(16) -0.1159(17) 0.115(5) Uani 1 1 d . U . . .
H026 H 0.5624 0.9919 -0.1265 0.138 Uiso 1 1 calc R U . . .
C14 C 0.7542(8) 1.0734(11) -0.1707(10) 0.076(3) Uani 1 1 d . U . . .
C28 C 0.8625(5) 1.0727(10) 0.1357(9) 0.055(2) Uani 1 1 d . U . . .
C6 C 0.6525(10) 0.8891(13) 0.2263(15) 0.107(4) Uani 1 1 d . U . . .
C1 C 0.7986(11) 0.9055(16) 0.3153(15) 0.116(5) Uani 1 1 d . U . . .
H031 H 0.8345 0.9238 0.2887 0.140 Uiso 1 1 calc R U . . .
C16 C 0.8180(9) 1.1130(14) -0.3052(13) 0.101(5) Uani 1 1 d . U . . .
H032 H 0.8255 1.1227 -0.3738 0.121 Uiso 1 1 calc R U . . .
C17 C 0.8617(10) 1.1148(13) -0.2375(12) 0.095(4) Uani 1 1 d . U . . .
H033 H 0.8994 1.1313 -0.2567 0.114 Uiso 1 1 calc R U . . .
C18 C 0.8477(9) 1.0907(13) -0.1365(11) 0.090(4) Uani 1 1 d . U . . .
H035 H 0.8781 1.0885 -0.0904 0.108 Uiso 1 1 calc R U . . .
C8 C 0.5482(11) 0.8744(16) 0.172(2) 0.133(6) Uani 1 1 d . U . . .
H037 H 0.5111 0.8534 0.1900 0.159 Uiso 1 1 calc R U . . .
C27 C 0.9213(5) 1.0845(12) 0.1414(13) 0.078(4) Uani 1 1 d . U . . .
H038 H 0.9382 1.1478 0.1626 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6943(12) 0.8464(17) 0.3938(16) 0.128(6) Uani 1 1 d . U . . .
H040 H 0.6589 0.8215 0.4173 0.154 Uiso 1 1 calc R U . . .
C9 C 0.5601(9) 0.9126(15) 0.075(2) 0.119(5) Uani 1 1 d . U . . .
H041 H 0.5339 0.9202 0.0219 0.143 Uiso 1 1 calc R U . . .
C7 C 0.6006(10) 0.8679(15) 0.2502(18) 0.120(5) Uani 1 1 d . U . . .
H044 H 0.5928 0.8477 0.3166 0.144 Uiso 1 1 calc R U . . .
C15 C 0.7637(9) 1.0969(13) -0.2729(11) 0.089(4) Uani 1 1 d . U . . .
H047 H 0.7328 1.1014 -0.3179 0.107 Uiso 1 1 calc R U . . .
N1 N 0.7527(8) 0.9101(11) 0.2569(12) 0.103(4) Uani 1 1 d . U . . .
N2 N 0.6630(6) 0.9251(8) 0.1334(10) 0.083(3) Uani 1 1 d . U . . .
N3 N 0.6357(6) 0.9798(10) -0.0213(11) 0.088(3) Uani 1 1 d . U . . .
N4 N 0.6902(5) 1.0075(7) -0.0370(8) 0.064(2) Uani 1 1 d . U . . .
N5 N 0.7961(7) 1.0712(10) -0.1011(9) 0.085(3) Uani 1 1 d . U . . .
N6 N 0.7784(5) 0.8305(8) 0.0208(8) 0.064(2) Uani 1 1 d . U . . .
N7 N 0.8367(4) 0.9893(7) 0.0988(7) 0.0495(18) Uani 1 1 d . U . . .
N8 N 0.8227(4) 1.1551(8) 0.1643(7) 0.053(2) Uani 1 1 d . U . . .
N9 N 0.7661(4) 1.1362(7) 0.1534(6) 0.0454(18) Uani 1 1 d D U . . .
C32 C 0.6787(4) 1.2362(11) 0.2080(15) 0.068(8) Uani 0.68(4) 1 d DG U P A 1
C33 C 0.6542(6) 1.3312(9) 0.2401(17) 0.060(6) Uani 0.68(4) 1 d DG U P A 1
H146 H 0.6770 1.3917 0.2462 0.071 Uiso 0.68(4) 1 calc R U P A 1
C34 C 0.5955(6) 1.3358(10) 0.2631(14) 0.071(7) Uani 0.68(4) 1 d G U P A 1
H147 H 0.5791 1.3993 0.2846 0.086 Uiso 0.68(4) 1 calc R U P A 1
C35 C 0.5614(4) 1.2454(12) 0.2540(18) 0.077(7) Uani 0.68(4) 1 d G U P A 1
H148 H 0.5222 1.2484 0.2693 0.092 Uiso 0.68(4) 1 calc R U P A 1
C36 C 0.5860(5) 1.1504(10) 0.222(2) 0.102(12) Uani 0.68(4) 1 d G U P A 1
H149 H 0.5632 1.0899 0.2158 0.122 Uiso 0.68(4) 1 calc R U P A 1
N10 N 0.6446(5) 1.1458(10) 0.199(2) 0.078(7) Uani 0.68(4) 1 d DG U P A 1
C32' C 0.6785(6) 1.2337(19) 0.200(2) 0.043(8) Uani 0.32(4) 1 d DG U P A 2
C33' C 0.6511(11) 1.308(3) 0.262(3) 0.052(9) Uani 0.32(4) 1 d DG U P A 2
H156 H 0.6728 1.3498 0.3055 0.062 Uiso 0.32(4) 1 calc R U P A 2
C34' C 0.5913(11) 1.319(2) 0.258(3) 0.068(12) Uani 0.32(4) 1 d G U P A 2
H157 H 0.5730 1.3680 0.2997 0.081 Uiso 0.32(4) 1 calc R U P A 2
C35' C 0.5589(7) 1.256(3) 0.193(5) 0.11(2) Uani 0.32(4) 1 d G U P A 2
H158 H 0.5189 1.2630 0.1906 0.132 Uiso 0.32(4) 1 calc R U P A 2
C36' C 0.5863(10) 1.182(3) 0.131(5) 0.11(2) Uani 0.32(4) 1 d G U P A 2
H159 H 0.5646 1.1396 0.0874 0.137 Uiso 0.32(4) 1 calc R U P A 2
N10' N 0.6461(9) 1.171(2) 0.135(3) 0.056(9) Uani 0.32(4) 1 d DG U P A 2
Zn1 Zn 0.74725(6) 0.98110(13) 0.0865(2) 0.0736(6) Uani 1 1 d . U . . .
O1 O 0.9321(14) 0.174(3) 0.544(2) 0.0942(12) Uani 0.338(9) 1 d D U P B 1
O2 O 0.8713(11) 0.169(3) 0.407(2) 0.0942(12) Uani 0.338(9) 1 d D U P B 1
O3 O 0.9689(11) 0.185(2) 0.387(2) 0.0942(12) Uani 0.338(9) 1 d D U P B 1
O4 O 0.9295(13) 0.0319(19) 0.459(3) 0.0942(12) Uani 0.338(9) 1 d D U P B 1
Cl1 Cl 0.9252(12) 0.141(2) 0.443(2) 0.0942(12) Uani 0.338(9) 1 d D U P B 1
O1' O 0.9291(7) 0.1172(15) 0.5374(12) 0.0942(12) Uani 0.662(9) 1 d D U P B 2
O2' O 0.8759(6) 0.0842(13) 0.4000(13) 0.0942(12) Uani 0.662(9) 1 d D U P B 2
O3' O 0.9160(7) 0.2459(12) 0.4032(14) 0.0942(12) Uani 0.662(9) 1 d D U P B 2
O4' O 0.9725(6) 0.0956(13) 0.3900(13) 0.0942(12) Uani 0.662(9) 1 d D U P B 2
Cl1' Cl 0.9253(6) 0.1422(12) 0.4371(12) 0.0942(12) Uani 0.662(9) 1 d D U P B 2
O5 O 0.9302(15) 0.480(2) 0.066(3) 0.0902(15) Uani 0.275(8) 1 d D U P C 1
O6 O 0.9107(14) 0.312(3) 0.000(3) 0.0902(15) Uani 0.275(8) 1 d D U P C 1
O7 O 1.0069(10) 0.374(3) 0.012(3) 0.0902(15) Uani 0.275(8) 1 d D U P C 1
O8 O 0.9470(15) 0.338(3) 0.143(2) 0.0902(15) Uani 0.275(8) 1 d D U P C 1
Cl2 Cl 0.9525(7) 0.3816(15) 0.0440(13) 0.0902(15) Uani 0.275(8) 1 d D U P C 1
O5' O 0.8732(5) 0.4542(12) 0.0858(12) 0.0902(15) Uani 0.725(8) 1 d D U P C 2
O6' O 0.9232(6) 0.3041(11) 0.0318(12) 0.0902(15) Uani 0.725(8) 1 d D U P C 2
O7' O 0.9432(6) 0.4751(12) -0.0245(10) 0.0902(15) Uani 0.725(8) 1 d D U P C 2
O8' O 0.9590(6) 0.4070(14) 0.1500(10) 0.0902(15) Uani 0.725(8) 1 d D U P C 2
Cl2' Cl 0.9295(3) 0.4185(6) 0.0636(5) 0.0902(15) Uani 0.725(8) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C2 1.28(3) . ?
C3 C4 1.46(4) . ?
C3 H1A 0.9300 . ?
C2 C1 1.47(3) . ?
C2 H2A 0.9300 . ?
C24 N7 1.347(14) . ?
C24 C25 1.390(17) . ?
C24 C23 1.494(19) . ?
C31 N9 1.341(13) . ?
C31 C30 1.429(15) . ?
C31 C32' 1.437(16) . ?
C31 C32 1.447(12) . ?
C30 C29 1.311(17) . ?
C30 H006 0.9300 . ?
C20 C19 1.384(18) . ?
C20 C21 1.44(2) . ?
C20 H007 0.9300 . ?
C29 N8 1.314(15) . ?
C29 H009 0.9300 . ?
C21 C22 1.31(2) . ?
C21 H011 0.9300 . ?
C25 C26 1.34(2) . ?
C25 H014 0.9300 . ?
C23 N6 1.317(16) . ?
C23 C22 1.417(18) . ?
C26 C27 1.35(2) . ?
C26 H016 0.9300 . ?
C19 N6 1.319(17) . ?
C19 H017 0.9300 . ?
C5 N1 1.35(2) . ?
C5 C4 1.39(2) . ?
C5 C6 1.43(3) . ?
C10 N2 1.24(2) . ?
C10 N3 1.39(2) . ?
C10 C9 1.47(2) . ?
C13 N4 1.376(18) . ?
C13 C12 1.41(2) . ?
C13 C14 1.45(2) . ?
C12 C11 1.43(3) . ?
C12 H024 0.9300 . ?
C22 H025 0.9300 . ?
C11 N3 1.50(2) . ?
C11 H026 0.9300 . ?
C14 N5 1.336(19) . ?
C14 C15 1.398(19) . ?
C28 N7 1.302(15) . ?
C28 C27 1.370(17) . ?
C28 N8 1.437(15) . ?
C6 C7 1.27(3) . ?
C6 N2 1.33(2) . ?
C1 N1 1.31(3) . ?
C1 H031 0.9300 . ?
C16 C15 1.34(3) . ?
C16 C17 1.35(3) . ?
C16 H032 0.9300 . ?
C17 C18 1.40(2) . ?
C17 H033 0.9300 . ?
C18 N5 1.30(2) . ?
C18 H035 0.9300 . ?
C8 C9 1.39(3) . ?
C8 C7 1.60(3) . ?
C8 H037 0.9300 . ?
C27 H038 0.9300 . ?
C4 H040 0.9300 . ?
C9 H041 0.9300 . ?
C7 H044 0.9300 . ?
C15 H047 0.9300 . ?
N1 Zn1 2.421(16) . ?
N2 Zn1 2.161(14) . ?
N3 N4 1.324(17) . ?
N4 Zn1 2.122(11) . ?
N6 Zn1 2.205(9) . ?
N7 Zn1 2.076(9) . ?
N8 N9 1.336(12) . ?
N9 Zn1 2.187(9) . ?
C32 C33 1.3900 . ?
C32 N10 1.3900 . ?
C33 C34 1.3900 . ?
C33 H146 0.9300 . ?
C34 C35 1.3900 . ?
C34 H147 0.9300 . ?
C35 C36 1.3900 . ?
C35 H148 0.9300 . ?
C36 N10 1.3900 . ?
C36 H149 0.9300 . ?
C32' C33' 1.3900 . ?
C32' N10' 1.3900 . ?
C33' C34' 1.3900 . ?
C33' H156 0.9300 . ?
C34' C35' 1.3900 . ?
C34' H157 0.9300 . ?
C35' C36' 1.3900 . ?
C35' H158 0.9300 . ?
C36' N10' 1.3900 . ?
C36' H159 0.9300 . ?
O1 Cl1 1.40(2) . ?
O2 Cl1 1.38(2) . ?
O3 Cl1 1.37(2) . ?
O4 Cl1 1.40(2) . ?
O1' Cl1' 1.362(17) . ?
O2' Cl1' 1.441(17) . ?
O3' Cl1' 1.397(17) . ?
O4' Cl1' 1.386(17) . ?
O5 Cl2 1.37(2) . ?
O6 Cl2 1.43(2) . ?
O7 Cl2 1.33(2) . ?
O8 Cl2 1.43(2) . ?
O5' Cl2' 1.407(13) . ?
O6' Cl2' 1.508(15) . ?
O7' Cl2' 1.400(13) . ?
O8' Cl2' 1.336(13) . ?

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
C2 C3 C4 119(2) . . ?
C2 C3 H1A 120.4 . . ?
C4 C3 H1A 120.4 . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
N7 C24 C25 120.3(12) . . ?
N7 C24 C23 113.3(10) . . ?
C25 C24 C23 126.3(11) . . ?
N9 C31 C30 109.4(9) . . ?
N9 C31 C32' 123.4(13) . . ?
C30 C31 C32' 127.2(13) . . ?
N9 C31 C32 126.3(10) . . ?
C30 C31 C32 124.0(10) . . ?
C29 C30 C31 104.2(11) . . ?
C29 C30 H006 127.9 . . ?
C31 C30 H006 127.9 . . ?
C19 C20 C21 113.9(14) . . ?
C19 C20 H007 123.1 . . ?
C21 C20 H007 123.1 . . ?
C30 C29 N8 110.1(11) . . ?
C30 C29 H009 125.0 . . ?
N8 C29 H009 125.0 . . ?
C22 C21 C20 120.6(13) . . ?
C22 C21 H011 119.7 . . ?
C20 C21 H011 119.7 . . ?
C26 C25 C24 118.3(13) . . ?
C26 C25 H014 120.8 . . ?
C24 C25 H014 120.8 . . ?
N6 C23 C22 119.8(13) . . ?
N6 C23 C24 116.7(10) . . ?
C22 C23 C24 123.5(12) . . ?
C25 C26 C27 121.9(14) . . ?
C25 C26 H016 119.0 . . ?
C27 C26 H016 119.0 . . ?
N6 C19 C20 125.4(13) . . ?
N6 C19 H017 117.3 . . ?
C20 C19 H017 117.3 . . ?
N1 C5 C4 121(2) . . ?
N1 C5 C6 116.4(16) . . ?
C4 C5 C6 122(2) . . ?
N2 C10 N3 117.1(14) . . ?
N2 C10 C9 134.3(18) . . ?
N3 C10 C9 108.4(19) . . ?
N4 C13 C12 110.0(16) . . ?
N4 C13 C14 119.7(14) . . ?
C12 C13 C14 130.2(14) . . ?
C13 C12 C11 106.7(16) . . ?
C13 C12 H024 126.6 . . ?
C11 C12 H024 126.6 . . ?
C21 C22 C23 120.7(14) . . ?
C21 C22 H025 119.6 . . ?
C23 C22 H025 119.6 . . ?
C12 C11 N3 104.6(17) . . ?
C12 C11 H026 127.7 . . ?
N3 C11 H026 127.7 . . ?
N5 C14 C15 123.6(17) . . ?
N5 C14 C13 115.5(13) . . ?
C15 C14 C13 120.9(15) . . ?
N7 C28 C27 124.2(12) . . ?
N7 C28 N8 112.8(9) . . ?
C27 C28 N8 122.8(12) . . ?
C7 C6 N2 118(2) . . ?
C7 C6 C5 124(2) . . ?
N2 C6 C5 117.2(19) . . ?
N1 C1 C2 121(2) . . ?
N1 C1 H031 119.3 . . ?
C2 C1 H031 119.3 . . ?
C15 C16 C17 119.6(17) . . ?
C15 C16 H032 120.2 . . ?
C17 C16 H032 120.2 . . ?
C16 C17 C18 116.8(19) . . ?
C16 C17 H033 121.6 . . ?
C18 C17 H033 121.6 . . ?
N5 C18 C17 126.3(17) . . ?
N5 C18 H035 116.8 . . ?
C17 C18 H035 116.8 . . ?
C9 C8 C7 118(2) . . ?
C9 C8 H037 121.2 . . ?
C7 C8 H037 121.2 . . ?
C26 C27 C28 116.4(14) . . ?
C26 C27 H038 121.8 . . ?
C28 C27 H038 121.8 . . ?
C5 C4 C3 118(2) . . ?
C5 C4 H040 120.9 . . ?
C3 C4 H040 120.9 . . ?
C8 C9 C10 106(2) . . ?
C8 C9 H041 126.8 . . ?
C10 C9 H041 126.8 . . ?
C6 C7 C8 123(2) . . ?
C6 C7 H044 118.5 . . ?
C8 C7 H044 118.5 . . ?
C16 C15 C14 119.0(18) . . ?
C16 C15 H047 120.5 . . ?
C14 C15 H047 120.5 . . ?
C1 N1 C5 119.7(18) . . ?
C1 N1 Zn1 127.1(14) . . ?
C5 N1 Zn1 112.8(13) . . ?
C10 N2 C6 119.7(18) . . ?
C10 N2 Zn1 117.1(11) . . ?
C6 N2 Zn1 122.7(15) . . ?
N4 N3 C10 116.9(14) . . ?
N4 N3 C11 108.6(14) . . ?
C10 N3 C11 134.5(17) . . ?
N3 N4 C13 110.1(13) . . ?
N3 N4 Zn1 115.4(9) . . ?
C13 N4 Zn1 134.4(11) . . ?
C18 N5 C14 114.4(13) . . ?
C23 N6 C19 119.5(11) . . ?
C23 N6 Zn1 114.4(9) . . ?
C19 N6 Zn1 125.9(9) . . ?
C28 N7 C24 118.5(10) . . ?
C28 N7 Zn1 121.7(7) . . ?
C24 N7 Zn1 119.8(8) . . ?
C29 N8 N9 111.9(10) . . ?
C29 N8 C28 129.9(10) . . ?
N9 N8 C28 118.0(9) . . ?
N8 N9 C31 104.5(8) . . ?
N8 N9 Zn1 113.4(6) . . ?
C31 N9 Zn1 142.0(7) . . ?
C33 C32 N10 120.0 . . ?
C33 C32 C31 123.4(9) . . ?
N10 C32 C31 116.2(9) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H146 120.0 . . ?
C34 C33 H146 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H147 120.0 . . ?
C33 C34 H147 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H148 120.0 . . ?
C36 C35 H148 120.0 . . ?
N10 C36 C35 120.0 . . ?
N10 C36 H149 120.0 . . ?
C35 C36 H149 120.0 . . ?
C36 N10 C32 120.0 . . ?
C33' C32' N10' 120.0 . . ?
C33' C32' C31 123.9(15) . . ?
N10' C32' C31 116.0(15) . . ?
C34' C33' C32' 120.0 . . ?
C34' C33' H156 120.0 . . ?
C32' C33' H156 120.0 . . ?
C33' C34' C35' 120.0 . . ?
C33' C34' H157 120.0 . . ?
C35' C34' H157 120.0 . . ?
C36' C35' C34' 120.0 . . ?
C36' C35' H158 120.0 . . ?
C34' C35' H158 120.0 . . ?
C35' C36' N10' 120.0 . . ?
C35' C36' H159 120.0 . . ?
N10' C36' H159 120.0 . . ?
C36' N10' C32' 120.0 . . ?
N7 Zn1 N4 132.1(4) . . ?
N7 Zn1 N2 153.0(4) . . ?
N4 Zn1 N2 73.2(5) . . ?
N7 Zn1 N9 74.1(3) . . ?
N4 Zn1 N9 107.1(3) . . ?
N2 Zn1 N9 110.8(4) . . ?
N7 Zn1 N6 75.4(4) . . ?
N4 Zn1 N6 92.0(4) . . ?
N2 Zn1 N6 97.2(4) . . ?
N9 Zn1 N6 149.5(4) . . ?
N7 Zn1 N1 83.9(5) . . ?
N4 Zn1 N1 143.4(6) . . ?
N2 Zn1 N1 70.2(6) . . ?
N9 Zn1 N1 86.9(4) . . ?
N6 Zn1 N1 91.7(4) . . ?
O3 Cl1 O2 112(2) . . ?
O3 Cl1 O4 115(3) . . ?
O2 Cl1 O4 111(2) . . ?
O3 Cl1 O1 108(3) . . ?
O2 Cl1 O1 111(3) . . ?
O4 Cl1 O1 98(2) . . ?
O1' Cl1' O4' 106.6(14) . . ?
O1' Cl1' O3' 122.5(17) . . ?
O4' Cl1' O3' 111.9(14) . . ?
O1' Cl1' O2' 105.3(14) . . ?
O4' Cl1' O2' 104.8(14) . . ?
O3' Cl1' O2' 104.1(13) . . ?
O7 Cl2 O5 119(2) . . ?
O7 Cl2 O8 110(2) . . ?
O5 Cl2 O8 97(2) . . ?
O7 Cl2 O6 118(2) . . ?
O5 Cl2 O6 113(2) . . ?
O8 Cl2 O6 94(2) . . ?
O8' Cl2' O7' 130.3(10) . . ?
O8' Cl2' O5' 109.3(10) . . ?
O7' Cl2' O5' 102.7(9) . . ?
O8' Cl2' O6' 100.6(10) . . ?
O7' Cl2' O6' 106.1(10) . . ?
O5' Cl2' O6' 105.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C2 C1 2(4) . . . . ?
N9 C31 C30 C29 1.2(13) . . . . ?
C32' C31 C30 C29 178.8(17) . . . . ?
C32 C31 C30 C29 175.0(14) . . . . ?
C31 C30 C29 N8 -1.0(14) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
N7 C24 C25 C26 -4(2) . . . . ?
C23 C24 C25 C26 179.6(15) . . . . ?
N7 C24 C23 N6 5.6(16) . . . . ?
C25 C24 C23 N6 -177.7(14) . . . . ?
N7 C24 C23 C22 -174.1(12) . . . . ?
C25 C24 C23 C22 3(2) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C21 C20 C19 N6 2(2) . . . . ?
N4 C13 C12 C11 -0.2(18) . . . . ?
C14 C13 C12 C11 176.8(16) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
N6 C23 C22 C21 4(2) . . . . ?
C24 C23 C22 C21 -175.9(14) . . . . ?
C13 C12 C11 N3 -0.6(18) . . . . ?
N4 C13 C14 N5 -6(2) . . . . ?
C12 C13 C14 N5 177.0(15) . . . . ?
N4 C13 C14 C15 171.0(13) . . . . ?
C12 C13 C14 C15 -6(3) . . . . ?
N1 C5 C6 C7 179.8(16) . . . . ?
C4 C5 C6 C7 7(3) . . . . ?
N1 C5 C6 N2 -6(2) . . . . ?
C4 C5 C6 N2 -178.3(14) . . . . ?
C3 C2 C1 N1 1(4) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C16 C17 C18 N5 -3(3) . . . . ?
C25 C26 C27 C28 4(3) . . . . ?
N7 C28 C27 C26 -6(2) . . . . ?
N8 C28 C27 C26 178.2(14) . . . . ?
N1 C5 C4 C3 8(3) . . . . ?
C6 C5 C4 C3 -179.8(18) . . . . ?
C2 C3 C4 C5 -6(4) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
N2 C10 C9 C8 7(3) . . . . ?
N3 C10 C9 C8 -178.5(15) . . . . ?
N2 C6 C7 C8 5(3) . . . . ?
C5 C6 C7 C8 179.1(16) . . . . ?
C9 C8 C7 C6 -5(3) . . . . ?
C17 C16 C15 C14 -5(3) . . . . ?
N5 C14 C15 C16 4(2) . . . . ?
C13 C14 C15 C16 -173.4(15) . . . . ?
C2 C1 N1 C5 1(3) . . . . ?
C2 C1 N1 Zn1 172.5(15) . . . . ?
C4 C5 N1 C1 -5(2) . . . . ?
C6 C5 N1 C1 -178.1(15) . . . . ?
C4 C5 N1 Zn1 -178.0(13) . . . . ?
C6 C5 N1 Zn1 9.2(16) . . . . ?
N3 C10 N2 C6 177.9(12) . . . . ?
C9 C10 N2 C6 -8(2) . . . . ?
N3 C10 N2 Zn1 5.7(16) . . . . ?
C9 C10 N2 Zn1 179.4(14) . . . . ?
C7 C6 N2 C10 1(2) . . . . ?
C5 C6 N2 C10 -173.7(12) . . . . ?
C7 C6 N2 Zn1 173.0(13) . . . . ?
C5 C6 N2 Zn1 -1.9(18) . . . . ?
N2 C10 N3 N4 -4.4(18) . . . . ?
C9 C10 N3 N4 -179.7(12) . . . . ?
N2 C10 N3 C11 175.8(14) . . . . ?
C9 C10 N3 C11 1(2) . . . . ?
C12 C11 N3 N4 1.3(17) . . . . ?
C12 C11 N3 C10 -179.0(14) . . . . ?
C10 N3 N4 C13 178.7(11) . . . . ?
C11 N3 N4 C13 -1.4(15) . . . . ?
C10 N3 N4 Zn1 0.9(14) . . . . ?
C11 N3 N4 Zn1 -179.2(9) . . . . ?
C12 C13 N4 N3 1.1(16) . . . . ?
C14 C13 N4 N3 -176.3(12) . . . . ?
C12 C13 N4 Zn1 178.3(9) . . . . ?
C14 C13 N4 Zn1 1(2) . . . . ?
C17 C18 N5 C14 1(2) . . . . ?
C15 C14 N5 C18 -1(2) . . . . ?
C13 C14 N5 C18 175.8(14) . . . . ?
C22 C23 N6 C19 -2.1(19) . . . . ?
C24 C23 N6 C19 178.2(11) . . . . ?
C22 C23 N6 Zn1 172.6(10) . . . . ?
C24 C23 N6 Zn1 -7.1(14) . . . . ?
C20 C19 N6 C23 -1(2) . . . . ?
C20 C19 N6 Zn1 -175.4(10) . . . . ?
C27 C28 N7 C24 2.7(17) . . . . ?
N8 C28 N7 C24 179.0(10) . . . . ?
C27 C28 N7 Zn1 -176.9(11) . . . . ?
N8 C28 N7 Zn1 -0.6(13) . . . . ?
C25 C24 N7 C28 2.3(18) . . . . ?
C23 C24 N7 C28 179.3(10) . . . . ?
C25 C24 N7 Zn1 -178.0(10) . . . . ?
C23 C24 N7 Zn1 -1.1(14) . . . . ?
C30 C29 N8 N9 0.4(15) . . . . ?
C30 C29 N8 C28 -173.3(11) . . . . ?
N7 C28 N8 C29 175.4(11) . . . . ?
C27 C28 N8 C29 -8.3(19) . . . . ?
N7 C28 N8 N9 2.0(14) . . . . ?
C27 C28 N8 N9 178.4(12) . . . . ?
C29 N8 N9 C31 0.3(12) . . . . ?
C28 N8 N9 C31 174.8(9) . . . . ?
C29 N8 N9 Zn1 -176.8(8) . . . . ?
C28 N8 N9 Zn1 -2.3(11) . . . . ?
C30 C31 N9 N8 -0.9(11) . . . . ?
C32' C31 N9 N8 -178.6(15) . . . . ?
C32 C31 N9 N8 -174.6(13) . . . . ?
C30 C31 N9 Zn1 174.9(9) . . . . ?
C32' C31 N9 Zn1 -3(2) . . . . ?
C32 C31 N9 Zn1 1.2(19) . . . . ?
N9 C31 C32 C33 -172.8(12) . . . . ?
C30 C31 C32 C33 14(2) . . . . ?
C32' C31 C32 C33 -123(20) . . . . ?
N9 C31 C32 N10 14.2(19) . . . . ?
C30 C31 C32 N10 -158.6(14) . . . . ?
C32' C31 C32 N10 64(19) . . . . ?
N10 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C34 -172.8(17) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 N10 0.0 . . . . ?
C35 C36 N10 C32 0.0 . . . . ?
C33 C32 N10 C36 0.0 . . . . ?
C31 C32 N10 C36 173.3(16) . . . . ?
N9 C31 C32' C33' 164.0(16) . . . . ?
C30 C31 C32' C33' -13(2) . . . . ?
C32 C31 C32' C33' 31(19) . . . . ?
N9 C31 C32' N10' -20(3) . . . . ?
C30 C31 C32' N10' 163(2) . . . . ?
C32 C31 C32' N10' -153(21) . . . . ?
N10' C32' C33' C34' 0.0 . . . . ?
C31 C32' C33' C34' 176(3) . . . . ?
C32' C33' C34' C35' 0.0 . . . . ?
C33' C34' C35' C36' 0.0 . . . . ?
C34' C35' C36' N10' 0.0 . . . . ?
C35' C36' N10' C32' 0.0 . . . . ?
C33' C32' N10' C36' 0.0 . . . . ?
C31 C32' N10' C36' -176(3) . . . . ?

_refine_diff_density_max         1.120
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-4



# start Validation Reply Form
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02556 Ang.  
RESPONSE: Crystals made available were, despite their comparative large
dimensions, weakly diffractive. Furthermore, reflection profiles were
observed to be rather ellipsoid - indicating twinning. 
Due to that, Cu radiation was chosen for measurement.

Disorder could be modeled reliable for the two ClO4- anions, as well
as for one py-ring. In order to obtain reliable data (Flack x value) and
to be able to perform refinements acknowledging even more disorder,
 data measurement
was expanded to a redundany of 3. However, even this was not suffucient as
trials to refine other groups - and/or the whole ligand 
as disordered gave, however, nonreliable results. 


Data measured
at lower detector distances (44.7 mm) - as reported here - were integrated
with one major domain comprising ca. 90 % of all measured reflections.
Trials to measure at ca. doubled detector distances (ca. 90 mm) indicated
that extraordinary long exposure times would be required, and measurement
was thus skipped. 

The ORTEP diagram clearly reveals Uij values to be comparatively large - 
and due to them the precision of C-C bonds is low, furthermore selected
C-C bond appear too short whereas others virtually appear longer than
usual, cf. below.



;
_vrf_PLAT369_shelx               
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C7     -   C8     ..       1.59 Ang.  
RESPONSE: cf. above
;
_vrf_PLAT915_shelx               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         48 %     
RESPONSE: cf above
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1860757'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 Fe N10, 2(Cl O4), C3 H6 O'
_chemical_formula_sum            'C39 H32 Cl2 Fe N10 O9'
_chemical_formula_weight         911.49

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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'

_cell_length_a                   12.8712(8)
_cell_length_b                   23.363(3)
_cell_length_c                   12.9312(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.118(7)
_cell_angle_gamma                90
_cell_volume                     3888.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    6518
_cell_measurement_theta_min      3.6320
_cell_measurement_theta_max      27.9810

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16355
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.053
_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 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             10492
_reflns_number_gt                9877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.902
_reflns_Friedel_fraction_full    0.902

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+5.3125P] 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_abs_structure_details 
;
 Flack x determined using 3512 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.015(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10492
_refine_ls_number_parameters     1100
_refine_ls_number_restraints     1064
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.7405(7) 0.4956(4) 0.5442(8) 0.0262(19) Uani 1 1 d . U . . .
H1 H 0.7447 0.5350 0.5537 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7711(7) 0.4736(4) 0.4507(7) 0.0286(19) Uani 1 1 d . U . . .
H2 H 0.7985 0.4973 0.4000 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7605(8) 0.4158(4) 0.4332(8) 0.033(2) Uani 1 1 d . U . . .
H3 H 0.7779 0.4002 0.3694 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7237(7) 0.3815(4) 0.5113(8) 0.0295(19) Uani 1 1 d . U . . .
H4 H 0.7170 0.3423 0.5015 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6968(6) 0.4064(4) 0.6053(7) 0.0222(17) Uani 1 1 d . U . . .
C6 C 0.6606(6) 0.3736(3) 0.6964(7) 0.0217(17) Uani 1 1 d . U . . .
C7 C 0.6579(8) 0.3142(4) 0.7034(8) 0.032(2) Uani 1 1 d . U . . .
H7 H 0.6788 0.2920 0.6476 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6242(8) 0.2882(4) 0.7931(8) 0.037(2) Uani 1 1 d . U . . .
H8 H 0.6226 0.2485 0.7983 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5935(8) 0.3213(3) 0.8738(8) 0.031(2) Uani 1 1 d . U . . .
H9 H 0.5704 0.3047 0.9349 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5972(6) 0.3803(3) 0.8630(7) 0.0231(17) Uani 1 1 d . U . . .
C11 C 0.5149(7) 0.4091(4) 1.0302(8) 0.0283(19) Uani 1 1 d . U . . .
H11 H 0.5004 0.3733 1.0584 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4910(6) 0.4601(4) 1.0719(8) 0.0256(18) Uani 1 1 d . U . . .
H12 H 0.4550 0.4668 1.1330 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5327(6) 0.5019(3) 1.0025(8) 0.0204(17) Uani 1 1 d . U . . .
C14 C 0.5216(7) 0.5644(4) 1.0111(7) 0.0236(17) Uani 1 1 d . U . . .
C15 C 0.4844(7) 0.5892(4) 1.1028(8) 0.031(2) Uani 1 1 d . U . . .
H15 H 0.4708 0.5665 1.1603 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4680(8) 0.6473(4) 1.1070(8) 0.035(2) Uani 1 1 d . U . . .
H16 H 0.4458 0.6647 1.1678 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4853(8) 0.6793(4) 1.0190(9) 0.036(2) Uani 1 1 d . U . . .
H17 H 0.4691 0.7180 1.0175 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5268(9) 0.6529(4) 0.9340(9) 0.045(3) Uani 1 1 d . U . . .
H18 H 0.5427 0.6753 0.8767 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8579(7) 0.4132(4) 0.8747(8) 0.035(2) Uani 1 1 d . U . . .
H19 H 0.8093 0.3839 0.8798 0.042 Uiso 1 1 calc R U . . .
C20 C 0.9614(8) 0.4011(5) 0.8974(8) 0.037(2) Uani 1 1 d . U . . .
H20 H 0.9821 0.3640 0.9130 0.045 Uiso 1 1 calc R U . . .
C21 C 1.0310(8) 0.4443(4) 0.8963(9) 0.040(2) Uani 1 1 d . U . . .
H21 H 1.1002 0.4372 0.9126 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9998(7) 0.4988(4) 0.8711(9) 0.035(2) Uani 1 1 d . U . . .
H22 H 1.0473 0.5288 0.8710 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8969(7) 0.5084(4) 0.8459(7) 0.0260(18) Uani 1 1 d . U . . .
C24 C 0.8579(7) 0.5647(4) 0.8075(8) 0.032(2) Uani 1 1 d . U . . .
C25 C 0.9165(8) 0.6140(4) 0.8002(10) 0.043(3) Uani 1 1 d . U . . .
H25 H 0.9850 0.6125 0.8231 0.052 Uiso 1 1 calc R U . . .
C26 C 0.8796(13) 0.6661(7) 0.7603(13) 0.082(4) Uani 1 1 d . U . . .
H26 H 0.9173 0.7001 0.7616 0.099 Uiso 1 1 calc R U . . .
C27 C 0.7965(12) 0.6619(6) 0.7256(10) 0.068(3) Uani 1 1 d . U . . .
H27 H 0.7703 0.6930 0.6890 0.082 Uiso 1 1 calc R U . . .
C28 C 0.7362(8) 0.6160(3) 0.7343(7) 0.0279(18) Uani 1 1 d . U . . .
C29 C 0.5582(11) 0.6586(6) 0.6606(10) 0.063(3) Uani 1 1 d . U . . .
H29 H 0.5747 0.6968 0.6488 0.075 Uiso 1 1 calc R U . . .
C30 C 0.4574(9) 0.6365(5) 0.6441(8) 0.046(3) Uani 1 1 d . U . . .
H30 H 0.3965 0.6542 0.6222 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4781(8) 0.5792(5) 0.6714(8) 0.044(2) Uani 1 1 d . U . . .
C32 C 0.4091(7) 0.5302(5) 0.6807(8) 0.040(2) Uani 1 1 d . U . . .
C33 C 0.3050(8) 0.5343(5) 0.6547(9) 0.045(2) Uani 1 1 d . U . . .
H33 H 0.2781 0.5673 0.6246 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2415(9) 0.4868(5) 0.6756(9) 0.047(3) Uani 1 1 d . U . . .
H34 H 0.1702 0.4889 0.6644 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2844(8) 0.4381(5) 0.7119(9) 0.045(3) Uani 1 1 d . U . . .
H35 H 0.2435 0.4061 0.7246 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3909(8) 0.4367(5) 0.7301(8) 0.045(2) Uani 1 1 d . U . . .
H36 H 0.4201 0.4027 0.7535 0.054 Uiso 1 1 calc R U . . .
C37 C 0.3955(8) -0.0478(5) 0.2939(9) 0.045(2) Uani 1 1 d . U . . .
H37 H 0.4265 -0.0807 0.2679 0.054 Uiso 1 1 calc R U . . .
C38 C 0.2885(9) -0.0505(6) 0.3192(10) 0.058(3) Uani 1 1 d . U . . .
H38 H 0.2487 -0.0831 0.3073 0.070 Uiso 1 1 calc R U . . .
C39 C 0.2481(11) -0.0023(6) 0.3620(11) 0.064(3) Uani 1 1 d . U . . .
H39 H 0.1793 -0.0020 0.3838 0.077 Uiso 1 1 calc R U . . .
C40 C 0.3078(10) 0.0459(6) 0.3735(11) 0.060(3) Uani 1 1 d . U . . .
H40 H 0.2791 0.0794 0.3999 0.072 Uiso 1 1 calc R U . . .
C41 C 0.4099(9) 0.0441(5) 0.3456(9) 0.045(2) Uani 1 1 d . U . . .
C42 C 0.4799(8) 0.0955(5) 0.3509(8) 0.041(2) Uani 1 1 d . U . . .
C43 C 0.4477(9) 0.1492(5) 0.3845(9) 0.049(3) Uani 1 1 d . U . . .
H43 H 0.3795 0.1557 0.4049 0.059 Uiso 1 1 calc R U . . .
C44 C 0.5232(9) 0.1938(4) 0.3866(7) 0.046(2) Uani 1 1 d . U . . .
H44 H 0.5045 0.2297 0.4113 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6241(9) 0.1847(4) 0.3524(7) 0.038(2) Uani 1 1 d . U . . .
H45 H 0.6744 0.2133 0.3536 0.045 Uiso 1 1 calc R U . . .
C46 C 0.6446(9) 0.1297(4) 0.3162(8) 0.038(2) Uani 1 1 d . U . . .
C47 C 0.8331(8) 0.1451(4) 0.2640(8) 0.040(2) Uani 1 1 d . U . . .
H47 H 0.8453 0.1825 0.2853 0.048 Uiso 1 1 calc R U . . .
C48 C 0.9015(7) 0.1121(4) 0.2202(9) 0.035(2) Uani 1 1 d . U . . .
H48 H 0.9699 0.1210 0.2037 0.041 Uiso 1 1 calc R U . . .
C49 C 0.8489(6) 0.0591(4) 0.2027(7) 0.0250(18) Uani 1 1 d . U . . .
C50 C 0.8877(7) 0.0049(4) 0.1671(8) 0.030(2) Uani 1 1 d . U . . .
C51 C 0.9926(7) -0.0045(4) 0.1439(9) 0.035(2) Uani 1 1 d . U . . .
H51 H 1.0385 0.0262 0.1420 0.042 Uiso 1 1 calc R U . . .
C52 C 1.0273(8) -0.0578(4) 0.1244(9) 0.038(2) Uani 1 1 d . U . . .
H52 H 1.0973 -0.0640 0.1109 0.045 Uiso 1 1 calc R U . . .
C53 C 0.9577(8) -0.1039(4) 0.1243(8) 0.036(2) Uani 1 1 d . U . . .
H53 H 0.9794 -0.1412 0.1109 0.043 Uiso 1 1 calc R U . . .
C54 C 0.8539(7) -0.0909(4) 0.1456(8) 0.032(2) Uani 1 1 d . U . . .
H54 H 0.8066 -0.1210 0.1460 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7265(7) -0.0008(4) 0.4729(8) 0.0254(19) Uani 1 1 d . U . . .
H55 H 0.7325 0.0385 0.4635 0.031 Uiso 1 1 calc R U . . .
C56 C 0.7572(7) -0.0245(4) 0.5677(7) 0.029(2) Uani 1 1 d . U . . .
H56 H 0.7835 -0.0014 0.6201 0.035 Uiso 1 1 calc R U . . .
C57 C 0.7478(7) -0.0827(4) 0.5821(8) 0.032(2) Uani 1 1 d . U . . .
H57 H 0.7677 -0.0991 0.6446 0.038 Uiso 1 1 calc R U . . .
C58 C 0.7089(7) -0.1166(4) 0.5036(8) 0.031(2) Uani 1 1 d . U . . .
H58 H 0.7001 -0.1558 0.5127 0.037 Uiso 1 1 calc R U . . .
C59 C 0.6829(7) -0.0898(4) 0.4090(7) 0.0268(18) Uani 1 1 d . U . . .
C60 C 0.6473(7) -0.1230(4) 0.3181(8) 0.0253(18) Uani 1 1 d . U . . .
C61 C 0.6477(7) -0.1815(4) 0.3123(10) 0.038(2) Uani 1 1 d . U . . .
H61 H 0.6685 -0.2036 0.3684 0.045 Uiso 1 1 calc R U . . .
C62 C 0.6160(10) -0.2073(4) 0.2193(10) 0.048(3) Uani 1 1 d . U . . .
H62 H 0.6151 -0.2470 0.2140 0.057 Uiso 1 1 calc R U . . .
C63 C 0.5856(9) -0.1737(4) 0.1345(10) 0.047(3) Uani 1 1 d . U . . .
H63 H 0.5664 -0.1896 0.0713 0.056 Uiso 1 1 calc R U . . .
C64 C 0.5861(6) -0.1150(3) 0.1518(8) 0.0249(18) Uani 1 1 d . U . . .
C65 C 0.5054(7) -0.0857(4) -0.0172(7) 0.0268(19) Uani 1 1 d . U . . .
H65 H 0.4908 -0.1213 -0.0458 0.032 Uiso 1 1 calc R U . . .
C66 C 0.4825(6) -0.0345(4) -0.0592(7) 0.0254(18) Uani 1 1 d . U . . .
H66 H 0.4500 -0.0279 -0.1224 0.031 Uiso 1 1 calc R U . . .
C67 C 0.5176(6) 0.0071(4) 0.0121(8) 0.0226(18) Uani 1 1 d . U . . .
C68 C 0.5073(6) 0.0696(4) 0.0055(7) 0.0243(17) Uani 1 1 d . U . . .
C69 C 0.4741(7) 0.0952(4) -0.0849(8) 0.033(2) Uani 1 1 d . U . . .
H69 H 0.4646 0.0736 -0.1446 0.040 Uiso 1 1 calc R U . . .
C70 C 0.4549(7) 0.1536(4) -0.0850(8) 0.034(2) Uani 1 1 d . U . . .
H70 H 0.4302 0.1715 -0.1445 0.041 Uiso 1 1 calc R U . . .
C71 C 0.4725(9) 0.1849(4) 0.0032(9) 0.042(2) Uani 1 1 d . U . . .
H71 H 0.4601 0.2241 0.0054 0.050 Uiso 1 1 calc R U . . .
C72 C 0.5100(9) 0.1553(4) 0.0898(9) 0.044(3) Uani 1 1 d . U . . .
H72 H 0.5255 0.1763 0.1490 0.053 Uiso 1 1 calc R U . . .
C73 C 0.8910(13) -0.2578(6) 0.1149(14) 0.076(4) Uani 1 1 d . U . . .
H73A H 0.9620 -0.2479 0.1288 0.114 Uiso 1 1 calc R U . . .
H73B H 0.8544 -0.2624 0.1789 0.114 Uiso 1 1 calc R U . . .
H73C H 0.8589 -0.2280 0.0750 0.114 Uiso 1 1 calc R U . . .
C74 C 0.8873(10) -0.3133(6) 0.0546(10) 0.054(3) Uani 1 1 d . U . . .
C75 C 0.7814(10) -0.3343(6) 0.0258(11) 0.063(3) Uani 1 1 d . U . . .
H75A H 0.7874 -0.3691 -0.0133 0.094 Uiso 1 1 calc R U . . .
H75B H 0.7467 -0.3058 -0.0152 0.094 Uiso 1 1 calc R U . . .
H75C H 0.7420 -0.3414 0.0874 0.094 Uiso 1 1 calc R U . . .
C76 C 0.3982(14) 0.7595(7) 0.4265(17) 0.095(5) Uani 1 1 d . U . . .
H76A H 0.4709 0.7540 0.4135 0.143 Uiso 1 1 calc R U . . .
H76B H 0.3599 0.7546 0.3633 0.143 Uiso 1 1 calc R U . . .
H76C H 0.3749 0.7320 0.4765 0.143 Uiso 1 1 calc R U . . .
C77 C 0.3807(10) 0.8189(6) 0.4674(10) 0.055(3) Uani 1 1 d . U . . .
C78 C 0.2710(10) 0.8316(6) 0.4893(13) 0.061(3) Uani 1 1 d . U . . .
H78A H 0.2651 0.8697 0.5161 0.092 Uiso 1 1 calc R U . . .
H78B H 0.2451 0.8048 0.5393 0.092 Uiso 1 1 calc R U . . .
H78C H 0.2312 0.8284 0.4267 0.092 Uiso 1 1 calc R U . . .
N1 N 0.7049(6) 0.4634(3) 0.6229(6) 0.0231(15) Uani 1 1 d . U . . .
N2 N 0.6307(5) 0.4064(3) 0.7776(6) 0.0196(14) Uani 1 1 d . U . . .
N3 N 0.5643(5) 0.4194(3) 0.9386(6) 0.0234(15) Uani 1 1 d . U . . .
N4 N 0.5759(5) 0.4772(3) 0.9219(6) 0.0212(14) Uani 1 1 d . U . . .
N5 N 0.5461(7) 0.5954(3) 0.9286(6) 0.0347(19) Uani 1 1 d . U . . .
N6 N 0.8246(5) 0.4660(3) 0.8455(6) 0.0259(16) Uani 1 1 d . U . . .
N7 N 0.7607(5) 0.5664(3) 0.7743(6) 0.0259(15) Uani 1 1 d . U . . .
N8 N 0.6309(7) 0.6191(4) 0.6955(7) 0.043(2) Uani 1 1 d . U . . .
N9 N 0.5768(6) 0.5697(4) 0.7012(7) 0.0412(19) Uani 1 1 d . U . . .
N10 N 0.4533(7) 0.4816(4) 0.7157(7) 0.045(2) Uani 1 1 d . U . . .
N11 N 0.4525(6) -0.0034(4) 0.3042(7) 0.0388(19) Uani 1 1 d . U . . .
N12 N 0.5765(6) 0.0861(3) 0.3182(6) 0.0338(17) Uani 1 1 d . U . . .
N13 N 0.7386(6) 0.1161(3) 0.2744(7) 0.0332(17) Uani 1 1 d . U . . .
N14 N 0.7520(5) 0.0629(3) 0.2364(6) 0.0241(15) Uani 1 1 d . U . . .
N15 N 0.8183(6) -0.0393(3) 0.1650(7) 0.0315(18) Uani 1 1 d . U . . .
N16 N 0.6892(5) -0.0325(3) 0.3962(6) 0.0193(14) Uani 1 1 d . U . . .
N17 N 0.6180(6) -0.0907(3) 0.2397(7) 0.0240(14) Uani 1 1 d . U . . .
N18 N 0.5534(5) -0.0760(3) 0.0740(6) 0.0262(16) Uani 1 1 d . U . . .
N19 N 0.5618(5) -0.0184(3) 0.0943(6) 0.0224(15) Uani 1 1 d . U . . .
N20 N 0.5248(6) 0.0993(3) 0.0927(6) 0.0332(18) Uani 1 1 d . U . . .
O1 O 0.9637(7) -0.3389(5) 0.0330(8) 0.073(3) Uani 1 1 d . U . . .
O2 O 0.4514(7) 0.8520(5) 0.4790(8) 0.076(3) Uani 1 1 d . U . . .
O3 O 0.1597(6) 0.6513(5) 0.7425(9) 0.088(3) Uani 1 1 d . U . . .
O4 O 0.0783(7) 0.7187(3) 0.6427(8) 0.066(2) Uani 1 1 d . U . . .
O5 O 0.2147(6) 0.6634(4) 0.5781(7) 0.057(2) Uani 1 1 d . U . . .
O6 O 0.2498(8) 0.7334(5) 0.6938(10) 0.102(4) Uani 1 1 d . U . . .
O7 O 0.8556(8) 0.6907(4) 0.3777(10) 0.093(3) Uani 1 1 d . U . . .
O8 O 0.7627(7) 0.6258(3) 0.4741(8) 0.066(3) Uani 1 1 d . U . . .
O9 O 0.6800(8) 0.6788(3) 0.3477(9) 0.078(3) Uani 1 1 d . U . . .
O10 O 0.7427(9) 0.7258(4) 0.4943(7) 0.081(3) Uani 1 1 d . U . . .
O11 O 0.1670(7) 0.8202(4) 0.1342(11) 0.095(4) Uani 1 1 d . U . . .
O12 O 0.3314(12) 0.8179(5) 0.1977(12) 0.134(5) Uani 1 1 d . U . . .
O13 O 0.2910(12) 0.7796(5) 0.0371(12) 0.123(4) Uani 1 1 d . U . . .
O14 O 0.2838(8) 0.8797(4) 0.0614(11) 0.100(4) Uani 1 1 d . U . . .
O15 O 0.7026(10) 0.8269(6) 0.9398(12) 0.110(4) Uani 1 1 d . U . . .
O16 O 0.6491(8) 0.8605(5) 0.7930(12) 0.103(4) Uani 1 1 d . U . . .
O17 O 0.5505(7) 0.7875(3) 0.8655(8) 0.067(3) Uani 1 1 d . U . . .
O18 O 0.7263(12) 0.7646(7) 0.8397(16) 0.146(5) Uani 1 1 d . U . . .
Cl1 Cl 0.1751(2) 0.69210(10) 0.6682(3) 0.0485(7) Uani 1 1 d . U . . .
Cl2 Cl 0.76091(19) 0.67981(9) 0.4212(2) 0.0360(6) Uani 1 1 d . U . . .
Cl3 Cl 0.27057(19) 0.82546(10) 0.1068(2) 0.0433(7) Uani 1 1 d . U . . .
Cl4 Cl 0.6539(2) 0.80629(11) 0.8319(3) 0.0687(11) Uani 1 1 d . U . . .
Fe1 Fe 0.64461(10) 0.49760(5) 0.77085(11) 0.0322(4) Uani 1 1 d . U . . .
Fe2 Fe 0.62421(9) 0.00277(4) 0.24936(10) 0.0226(3) Uani 1 1 d . 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
C1 N1 1.348(12) . ?
C1 C2 1.372(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(13) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(10) . ?
C5 C6 1.481(13) . ?
C6 N2 1.356(11) . ?
C6 C7 1.391(12) . ?
C7 C8 1.380(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.357(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(11) . ?
C9 H9 0.9300 . ?
C10 N2 1.334(12) . ?
C10 N3 1.404(11) . ?
C11 C12 1.343(13) . ?
C11 N3 1.367(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.432(13) . ?
C12 H12 0.9300 . ?
C13 N4 1.317(12) . ?
C13 C14 1.471(11) . ?
C14 N5 1.328(12) . ?
C14 C15 1.406(13) . ?
C15 C16 1.375(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(15) . ?
C17 H17 0.9300 . ?
C18 N5 1.368(12) . ?
C18 H18 0.9300 . ?
C19 N6 1.357(12) . ?
C19 C20 1.393(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.350(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(13) . ?
C22 H22 0.9300 . ?
C23 N6 1.361(11) . ?
C23 C24 1.493(13) . ?
C24 N7 1.322(12) . ?
C24 C25 1.379(13) . ?
C25 C26 1.406(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.16(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.330(15) . ?
C27 H27 0.9300 . ?
C28 N7 1.306(11) . ?
C28 N8 1.446(13) . ?
C29 N8 1.388(14) . ?
C29 C30 1.412(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.408(16) . ?
C30 H30 0.9300 . ?
C31 N9 1.345(13) . ?
C31 C32 1.454(16) . ?
C32 N10 1.349(14) . ?
C32 C33 1.383(13) . ?
C33 C34 1.406(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.348(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(14) . ?
C35 H35 0.9300 . ?
C36 N10 1.334(15) . ?
C36 H36 0.9300 . ?
C37 N11 1.277(15) . ?
C37 C38 1.418(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.360(18) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(19) . ?
C39 H39 0.9300 . ?
C40 C41 1.363(16) . ?
C40 H40 0.9300 . ?
C41 N11 1.350(13) . ?
C41 C42 1.502(17) . ?
C42 N12 1.333(13) . ?
C42 C43 1.390(15) . ?
C43 C44 1.424(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(13) . ?
C45 H45 0.9300 . ?
C46 N12 1.343(14) . ?
C46 N13 1.364(14) . ?
C47 C48 1.301(14) . ?
C47 N13 1.400(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.428(11) . ?
C48 H48 0.9300 . ?
C49 N14 1.326(11) . ?
C49 C50 1.438(13) . ?
C50 N15 1.365(11) . ?
C50 C51 1.401(13) . ?
C51 C52 1.346(14) . ?
C51 H51 0.9300 . ?
C52 C53 1.402(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.398(14) . ?
C53 H53 0.9300 . ?
C54 N15 1.315(12) . ?
C54 H54 0.9300 . ?
C55 N16 1.327(12) . ?
C55 C56 1.402(14) . ?
C55 H55 0.9300 . ?
C56 C57 1.376(13) . ?
C56 H56 0.9300 . ?
C57 C58 1.382(14) . ?
C57 H57 0.9300 . ?
C58 C59 1.413(13) . ?
C58 H58 0.9300 . ?
C59 N16 1.352(10) . ?
C59 C60 1.480(13) . ?
C60 N17 1.319(12) . ?
C60 C61 1.369(12) . ?
C61 C62 1.404(16) . ?
C61 H61 0.9300 . ?
C62 C63 1.404(16) . ?
C62 H62 0.9300 . ?
C63 C64 1.390(12) . ?
C63 H63 0.9300 . ?
C64 N17 1.335(12) . ?
C64 N18 1.421(12) . ?
C65 C66 1.345(13) . ?
C65 N18 1.349(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.414(13) . ?
C66 H66 0.9300 . ?
C67 N19 1.343(12) . ?
C67 C68 1.468(12) . ?
C68 N20 1.342(12) . ?
C68 C69 1.380(13) . ?
C69 C70 1.388(13) . ?
C69 H69 0.9300 . ?
C70 C71 1.374(15) . ?
C70 H70 0.9300 . ?
C71 C72 1.401(15) . ?
C71 H71 0.9300 . ?
C72 N20 1.324(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.513(19) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 O1 1.184(14) . ?
C74 C75 1.495(18) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.50(2) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 O2 1.203(15) . ?
C77 C78 1.471(18) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
N1 Fe1 2.215(8) . ?
N2 Fe1 2.141(6) . ?
N3 N4 1.375(9) . ?
N4 Fe1 2.198(8) . ?
N7 Fe1 2.195(7) . ?
N8 N9 1.349(13) . ?
N9 Fe1 2.100(9) . ?
N11 Fe2 2.327(9) . ?
N12 Fe2 2.228(8) . ?
N13 N14 1.347(10) . ?
N14 Fe2 2.170(7) . ?
N16 Fe2 2.231(7) . ?
N17 Fe2 2.189(6) . ?
N18 N19 1.375(9) . ?
N19 Fe2 2.215(8) . ?
O3 Cl1 1.367(10) . ?
O4 Cl1 1.429(8) . ?
O5 Cl1 1.438(9) . ?
O6 Cl1 1.403(9) . ?
O7 Cl2 1.367(10) . ?
O8 Cl2 1.434(8) . ?
O9 Cl2 1.409(9) . ?
O10 Cl2 1.449(9) . ?
O11 Cl3 1.386(9) . ?
O12 Cl3 1.423(13) . ?
O13 Cl3 1.425(13) . ?
O14 Cl3 1.407(9) . ?
O15 Cl4 1.603(15) . ?
O16 Cl4 1.365(11) . ?
O17 Cl4 1.469(9) . ?
O18 Cl4 1.352(13) . ?

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 123.7(8) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.0(9) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.5(8) . . ?
N1 C5 C6 113.5(8) . . ?
C4 C5 C6 124.0(8) . . ?
N2 C6 C7 120.4(8) . . ?
N2 C6 C5 114.4(7) . . ?
C7 C6 C5 125.2(8) . . ?
C8 C7 C6 120.1(9) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.6(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.3(8) . . ?
N2 C10 N3 112.2(7) . . ?
C9 C10 N3 124.5(8) . . ?
C12 C11 N3 107.3(8) . . ?
C12 C11 H11 126.3 . . ?
N3 C11 H11 126.3 . . ?
C11 C12 C13 105.6(9) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 H12 127.2 . . ?
N4 C13 C12 110.8(7) . . ?
N4 C13 C14 122.5(8) . . ?
C12 C13 C14 126.5(8) . . ?
N5 C14 C15 122.3(8) . . ?
N5 C14 C13 117.2(8) . . ?
C15 C14 C13 120.4(8) . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.5(9) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 118.9(9) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N5 C18 C17 123.6(10) . . ?
N5 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N6 C19 C20 122.9(9) . . ?
N6 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C21 C20 C19 118.7(10) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.1(10) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.1(9) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N6 C23 C22 122.5(9) . . ?
N6 C23 C24 114.3(8) . . ?
C22 C23 C24 122.9(8) . . ?
N7 C24 C25 118.1(10) . . ?
N7 C24 C23 116.8(8) . . ?
C25 C24 C23 125.0(9) . . ?
C24 C25 C26 124.3(12) . . ?
C24 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C27 C26 C25 112.2(15) . . ?
C27 C26 H26 123.9 . . ?
C25 C26 H26 123.9 . . ?
C26 C27 C28 124.9(17) . . ?
C26 C27 H27 117.5 . . ?
C28 C27 H27 117.5 . . ?
N7 C28 C27 127.5(12) . . ?
N7 C28 N8 114.1(8) . . ?
C27 C28 N8 118.5(11) . . ?
N8 C29 C30 115.1(12) . . ?
N8 C29 H29 122.4 . . ?
C30 C29 H29 122.4 . . ?
C31 C30 C29 97.8(10) . . ?
C31 C30 H30 131.1 . . ?
C29 C30 H30 131.1 . . ?
N9 C31 C30 114.0(11) . . ?
N9 C31 C32 115.0(10) . . ?
C30 C31 C32 130.8(10) . . ?
N10 C32 C33 123.2(11) . . ?
N10 C32 C31 115.7(9) . . ?
C33 C32 C31 121.1(10) . . ?
C32 C33 C34 117.5(10) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 119.6(10) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 118.8(12) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N10 C36 C35 123.5(11) . . ?
N10 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
N11 C37 C38 124.8(12) . . ?
N11 C37 H37 117.6 . . ?
C38 C37 H37 117.6 . . ?
C39 C38 C37 115.4(13) . . ?
C39 C38 H38 122.3 . . ?
C37 C38 H38 122.3 . . ?
C38 C39 C40 120.6(13) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.1(13) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
N11 C41 C40 121.5(13) . . ?
N11 C41 C42 115.5(10) . . ?
C40 C41 C42 122.8(11) . . ?
N12 C42 C43 121.7(11) . . ?
N12 C42 C41 114.5(9) . . ?
C43 C42 C41 123.8(10) . . ?
C42 C43 C44 117.5(10) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 H43 121.2 . . ?
C45 C44 C43 121.4(9) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 115.1(10) . . ?
C44 C45 H45 122.4 . . ?
C46 C45 H45 122.4 . . ?
N12 C46 N13 114.2(8) . . ?
N12 C46 C45 124.6(10) . . ?
N13 C46 C45 121.1(10) . . ?
C48 C47 N13 110.1(8) . . ?
C48 C47 H47 125.0 . . ?
N13 C47 H47 125.0 . . ?
C47 C48 C49 105.2(9) . . ?
C47 C48 H48 127.4 . . ?
C49 C48 H48 127.4 . . ?
N14 C49 C48 109.6(8) . . ?
N14 C49 C50 119.5(7) . . ?
C48 C49 C50 130.5(8) . . ?
N15 C50 C51 120.6(9) . . ?
N15 C50 C49 116.4(8) . . ?
C51 C50 C49 122.8(8) . . ?
C52 C51 C50 120.3(9) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.9(10) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 116.3(10) . . ?
C54 C53 H53 121.9 . . ?
C52 C53 H53 121.9 . . ?
N15 C54 C53 124.9(9) . . ?
N15 C54 H54 117.6 . . ?
C53 C54 H54 117.6 . . ?
N16 C55 C56 122.3(8) . . ?
N16 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 118.9(9) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 120.0(9) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 117.8(8) . . ?
C57 C58 H58 121.1 . . ?
C59 C58 H58 121.1 . . ?
N16 C59 C58 122.0(8) . . ?
N16 C59 C60 116.1(8) . . ?
C58 C59 C60 121.8(8) . . ?
N17 C60 C61 122.0(9) . . ?
N17 C60 C59 113.5(7) . . ?
C61 C60 C59 124.5(9) . . ?
C60 C61 C62 118.3(10) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C63 C62 C61 120.6(8) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 115.1(10) . . ?
C64 C63 H63 122.4 . . ?
C62 C63 H63 122.4 . . ?
N17 C64 C63 123.9(9) . . ?
N17 C64 N18 114.9(7) . . ?
C63 C64 N18 121.2(9) . . ?
C66 C65 N18 107.6(8) . . ?
C66 C65 H65 126.2 . . ?
N18 C65 H65 126.2 . . ?
C65 C66 C67 106.2(8) . . ?
C65 C66 H66 126.9 . . ?
C67 C66 H66 126.9 . . ?
N19 C67 C66 110.1(8) . . ?
N19 C67 C68 121.7(8) . . ?
C66 C67 C68 128.1(8) . . ?
N20 C68 C69 122.6(8) . . ?
N20 C68 C67 116.7(8) . . ?
C69 C68 C67 120.5(8) . . ?
C68 C69 C70 118.8(9) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C71 C70 C69 119.6(9) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C70 C71 C72 117.2(9) . . ?
C70 C71 H71 121.4 . . ?
C72 C71 H71 121.4 . . ?
N20 C72 C71 124.0(10) . . ?
N20 C72 H72 118.0 . . ?
C71 C72 H72 118.0 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 C75 122.2(13) . . ?
O1 C74 C73 121.9(13) . . ?
C75 C74 C73 115.9(12) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O2 C77 C78 125.0(14) . . ?
O2 C77 C76 121.6(14) . . ?
C78 C77 C76 113.4(12) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C1 N1 C5 116.6(8) . . ?
C1 N1 Fe1 124.9(6) . . ?
C5 N1 Fe1 118.2(6) . . ?
C10 N2 C6 118.4(6) . . ?
C10 N2 Fe1 121.1(6) . . ?
C6 N2 Fe1 120.5(6) . . ?
C11 N3 N4 111.2(7) . . ?
C11 N3 C10 129.0(7) . . ?
N4 N3 C10 119.7(7) . . ?
C13 N4 N3 105.1(7) . . ?
C13 N4 Fe1 141.2(6) . . ?
N3 N4 Fe1 113.4(5) . . ?
C14 N5 C18 116.8(8) . . ?
C19 N6 C23 116.5(8) . . ?
C28 N7 C24 112.5(8) . . ?
C28 N7 Fe1 118.5(6) . . ?
C24 N7 Fe1 128.9(6) . . ?
N9 N8 C29 103.8(10) . . ?
N9 N8 C28 114.9(7) . . ?
C29 N8 C28 141.0(10) . . ?
C31 N9 N8 109.3(9) . . ?
C31 N9 Fe1 130.3(8) . . ?
N8 N9 Fe1 119.7(6) . . ?
C36 N10 C32 117.0(9) . . ?
C37 N11 C41 118.4(10) . . ?
C37 N11 Fe2 124.4(7) . . ?
C41 N11 Fe2 117.2(8) . . ?
C42 N12 C46 119.4(9) . . ?
C42 N12 Fe2 121.9(8) . . ?
C46 N12 Fe2 118.3(7) . . ?
N14 N13 C46 118.3(7) . . ?
N14 N13 C47 107.5(8) . . ?
C46 N13 C47 134.2(8) . . ?
C49 N14 N13 107.6(7) . . ?
C49 N14 Fe2 134.1(6) . . ?
N13 N14 Fe2 118.2(6) . . ?
C54 N15 C50 117.9(8) . . ?
C55 N16 C59 118.9(8) . . ?
C55 N16 Fe2 124.4(6) . . ?
C59 N16 Fe2 116.6(6) . . ?
C60 N17 C64 119.9(7) . . ?
C60 N17 Fe2 121.1(6) . . ?
C64 N17 Fe2 119.0(6) . . ?
C65 N18 N19 111.5(7) . . ?
C65 N18 C64 130.2(7) . . ?
N19 N18 C64 118.0(7) . . ?
C67 N19 N18 104.5(7) . . ?
C67 N19 Fe2 140.3(6) . . ?
N18 N19 Fe2 114.8(5) . . ?
C72 N20 C68 117.7(8) . . ?
O3 Cl1 O6 114.5(8) . . ?
O3 Cl1 O4 109.7(6) . . ?
O6 Cl1 O4 110.7(7) . . ?
O3 Cl1 O5 107.3(6) . . ?
O6 Cl1 O5 105.5(6) . . ?
O4 Cl1 O5 109.0(6) . . ?
O7 Cl2 O9 112.6(8) . . ?
O7 Cl2 O8 110.3(6) . . ?
O9 Cl2 O8 108.6(5) . . ?
O7 Cl2 O10 106.0(7) . . ?
O9 Cl2 O10 109.4(6) . . ?
O8 Cl2 O10 110.1(6) . . ?
O11 Cl3 O14 107.7(6) . . ?
O11 Cl3 O12 107.8(10) . . ?
O14 Cl3 O12 113.0(9) . . ?
O11 Cl3 O13 106.0(9) . . ?
O14 Cl3 O13 113.0(9) . . ?
O12 Cl3 O13 109.1(8) . . ?
O18 Cl4 O16 136.7(9) . . ?
O18 Cl4 O17 112.8(9) . . ?
O16 Cl4 O17 110.2(6) . . ?
O18 Cl4 O15 83.3(10) . . ?
O16 Cl4 O15 93.4(8) . . ?
O17 Cl4 O15 100.7(6) . . ?
N9 Fe1 N2 141.4(3) . . ?
N9 Fe1 N7 72.8(3) . . ?
N2 Fe1 N7 141.7(3) . . ?
N9 Fe1 N4 112.8(3) . . ?
N2 Fe1 N4 73.4(3) . . ?
N7 Fe1 N4 114.6(3) . . ?
N9 Fe1 N1 93.7(3) . . ?
N2 Fe1 N1 72.9(3) . . ?
N7 Fe1 N1 92.4(3) . . ?
N4 Fe1 N1 146.2(2) . . ?
N14 Fe2 N17 132.0(3) . . ?
N14 Fe2 N19 110.4(3) . . ?
N17 Fe2 N19 73.3(3) . . ?
N14 Fe2 N12 71.0(3) . . ?
N17 Fe2 N12 152.2(3) . . ?
N19 Fe2 N12 117.2(3) . . ?
N14 Fe2 N16 91.3(3) . . ?
N17 Fe2 N16 72.2(3) . . ?
N19 Fe2 N16 145.4(2) . . ?
N12 Fe2 N16 94.9(3) . . ?
N14 Fe2 N11 141.6(3) . . ?
N17 Fe2 N11 85.5(3) . . ?
N19 Fe2 N11 85.3(3) . . ?
N12 Fe2 N11 70.7(3) . . ?
N16 Fe2 N11 94.1(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
N1 C1 C2 C3 3.4(14) . . . . ?
C1 C2 C3 C4 -2.7(14) . . . . ?
C2 C3 C4 C5 1.0(14) . . . . ?
C3 C4 C5 N1 0.3(13) . . . . ?
C3 C4 C5 C6 -177.3(8) . . . . ?
N1 C5 C6 N2 7.0(10) . . . . ?
C4 C5 C6 N2 -175.2(8) . . . . ?
N1 C5 C6 C7 -171.6(8) . . . . ?
C4 C5 C6 C7 6.2(13) . . . . ?
N2 C6 C7 C8 0.3(14) . . . . ?
C5 C6 C7 C8 178.9(9) . . . . ?
C6 C7 C8 C9 0.3(15) . . . . ?
C7 C8 C9 C10 -0.1(15) . . . . ?
C8 C9 C10 N2 -0.9(14) . . . . ?
C8 C9 C10 N3 177.6(9) . . . . ?
N3 C11 C12 C13 -2.3(9) . . . . ?
C11 C12 C13 N4 2.1(10) . . . . ?
C11 C12 C13 C14 176.2(8) . . . . ?
N4 C13 C14 N5 7.6(12) . . . . ?
C12 C13 C14 N5 -165.9(9) . . . . ?
N4 C13 C14 C15 -173.7(8) . . . . ?
C12 C13 C14 C15 12.7(13) . . . . ?
N5 C14 C15 C16 2.9(14) . . . . ?
C13 C14 C15 C16 -175.7(8) . . . . ?
C14 C15 C16 C17 2.3(14) . . . . ?
C15 C16 C17 C18 -5.8(15) . . . . ?
C16 C17 C18 N5 4.4(17) . . . . ?
N6 C19 C20 C21 4.0(16) . . . . ?
C19 C20 C21 C22 -1.3(17) . . . . ?
C20 C21 C22 C23 -0.7(17) . . . . ?
C21 C22 C23 N6 0.3(15) . . . . ?
C21 C22 C23 C24 -173.8(10) . . . . ?
N6 C23 C24 N7 -2.5(12) . . . . ?
C22 C23 C24 N7 172.0(9) . . . . ?
N6 C23 C24 C25 -179.6(9) . . . . ?
C22 C23 C24 C25 -5.1(16) . . . . ?
N7 C24 C25 C26 0.5(17) . . . . ?
C23 C24 C25 C26 177.6(12) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
C25 C26 C27 C28 9(2) . . . . ?
C26 C27 C28 N7 -6(2) . . . . ?
C26 C27 C28 N8 174.1(14) . . . . ?
N8 C29 C30 C31 -0.9(13) . . . . ?
C29 C30 C31 N9 0.9(12) . . . . ?
C29 C30 C31 C32 175.3(11) . . . . ?
N9 C31 C32 N10 -1.3(14) . . . . ?
C30 C31 C32 N10 -175.6(11) . . . . ?
N9 C31 C32 C33 178.7(10) . . . . ?
C30 C31 C32 C33 4.4(18) . . . . ?
N10 C32 C33 C34 6.2(17) . . . . ?
C31 C32 C33 C34 -173.8(10) . . . . ?
C32 C33 C34 C35 -5.1(17) . . . . ?
C33 C34 C35 C36 1.4(17) . . . . ?
C34 C35 C36 N10 1.6(17) . . . . ?
N11 C37 C38 C39 -3.4(18) . . . . ?
C37 C38 C39 C40 3.4(19) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C39 C40 C41 N11 2.1(18) . . . . ?
C39 C40 C41 C42 177.1(11) . . . . ?
N11 C41 C42 N12 -3.1(13) . . . . ?
C40 C41 C42 N12 -178.4(10) . . . . ?
N11 C41 C42 C43 175.5(10) . . . . ?
C40 C41 C42 C43 0.2(17) . . . . ?
N12 C42 C43 C44 -2.3(15) . . . . ?
C41 C42 C43 C44 179.2(10) . . . . ?
C42 C43 C44 C45 2.5(15) . . . . ?
C43 C44 C45 C46 0.3(14) . . . . ?
C44 C45 C46 N12 -3.9(15) . . . . ?
C44 C45 C46 N13 175.8(9) . . . . ?
N13 C47 C48 C49 -0.7(11) . . . . ?
C47 C48 C49 N14 0.2(11) . . . . ?
C47 C48 C49 C50 -172.5(10) . . . . ?
N14 C49 C50 N15 3.7(13) . . . . ?
C48 C49 C50 N15 175.7(10) . . . . ?
N14 C49 C50 C51 -170.9(9) . . . . ?
C48 C49 C50 C51 1.1(17) . . . . ?
N15 C50 C51 C52 -3.4(16) . . . . ?
C49 C50 C51 C52 171.0(10) . . . . ?
C50 C51 C52 C53 1.8(17) . . . . ?
C51 C52 C53 C54 -0.2(16) . . . . ?
C52 C53 C54 N15 0.1(16) . . . . ?
N16 C55 C56 C57 -0.4(14) . . . . ?
C55 C56 C57 C58 0.2(14) . . . . ?
C56 C57 C58 C59 1.9(14) . . . . ?
C57 C58 C59 N16 -4.1(13) . . . . ?
C57 C58 C59 C60 175.9(8) . . . . ?
N16 C59 C60 N17 -5.6(11) . . . . ?
C58 C59 C60 N17 174.5(8) . . . . ?
N16 C59 C60 C61 172.0(9) . . . . ?
C58 C59 C60 C61 -8.0(14) . . . . ?
N17 C60 C61 C62 0.1(14) . . . . ?
C59 C60 C61 C62 -177.2(10) . . . . ?
C60 C61 C62 C63 0.6(17) . . . . ?
C61 C62 C63 C64 -2.2(17) . . . . ?
C62 C63 C64 N17 3.5(16) . . . . ?
C62 C63 C64 N18 -177.7(9) . . . . ?
N18 C65 C66 C67 -0.9(10) . . . . ?
C65 C66 C67 N19 0.8(10) . . . . ?
C65 C66 C67 C68 -177.1(8) . . . . ?
N19 C67 C68 N20 -12.8(12) . . . . ?
C66 C67 C68 N20 164.9(9) . . . . ?
N19 C67 C68 C69 171.7(8) . . . . ?
C66 C67 C68 C69 -10.7(13) . . . . ?
N20 C68 C69 C70 -2.0(14) . . . . ?
C67 C68 C69 C70 173.4(8) . . . . ?
C68 C69 C70 C71 2.1(14) . . . . ?
C69 C70 C71 C72 0.2(15) . . . . ?
C70 C71 C72 N20 -3.1(17) . . . . ?
C2 C1 N1 C5 -2.0(13) . . . . ?
C2 C1 N1 Fe1 -175.5(7) . . . . ?
C4 C5 N1 C1 0.2(12) . . . . ?
C6 C5 N1 C1 178.0(7) . . . . ?
C4 C5 N1 Fe1 174.1(6) . . . . ?
C6 C5 N1 Fe1 -8.0(9) . . . . ?
C9 C10 N2 C6 1.5(12) . . . . ?
N3 C10 N2 C6 -177.2(7) . . . . ?
C9 C10 N2 Fe1 -175.5(6) . . . . ?
N3 C10 N2 Fe1 5.9(9) . . . . ?
C7 C6 N2 C10 -1.2(12) . . . . ?
C5 C6 N2 C10 -179.9(7) . . . . ?
C7 C6 N2 Fe1 175.8(6) . . . . ?
C5 C6 N2 Fe1 -2.9(9) . . . . ?
C12 C11 N3 N4 1.9(10) . . . . ?
C12 C11 N3 C10 -174.6(8) . . . . ?
N2 C10 N3 C11 171.9(8) . . . . ?
C9 C10 N3 C11 -6.8(14) . . . . ?
N2 C10 N3 N4 -4.4(11) . . . . ?
C9 C10 N3 N4 177.0(8) . . . . ?
C12 C13 N4 N3 -0.9(9) . . . . ?
C14 C13 N4 N3 -175.3(7) . . . . ?
C12 C13 N4 Fe1 172.1(6) . . . . ?
C14 C13 N4 Fe1 -2.4(14) . . . . ?
C11 N3 N4 C13 -0.6(9) . . . . ?
C10 N3 N4 C13 176.3(7) . . . . ?
C11 N3 N4 Fe1 -175.8(6) . . . . ?
C10 N3 N4 Fe1 1.1(9) . . . . ?
C15 C14 N5 C18 -4.4(14) . . . . ?
C13 C14 N5 C18 174.3(8) . . . . ?
C17 C18 N5 C14 0.7(16) . . . . ?
C20 C19 N6 C23 -4.3(14) . . . . ?
C22 C23 N6 C19 2.1(14) . . . . ?
C24 C23 N6 C19 176.7(8) . . . . ?
C27 C28 N7 C24 -0.7(14) . . . . ?
N8 C28 N7 C24 179.0(8) . . . . ?
C27 C28 N7 Fe1 -177.4(9) . . . . ?
N8 C28 N7 Fe1 2.3(10) . . . . ?
C25 C24 N7 C28 2.7(13) . . . . ?
C23 C24 N7 C28 -174.6(8) . . . . ?
C25 C24 N7 Fe1 179.0(7) . . . . ?
C23 C24 N7 Fe1 1.7(12) . . . . ?
C30 C29 N8 N9 0.6(13) . . . . ?
C30 C29 N8 C28 -171.7(11) . . . . ?
N7 C28 N8 N9 -3.7(12) . . . . ?
C27 C28 N8 N9 176.0(10) . . . . ?
N7 C28 N8 C29 168.1(13) . . . . ?
C27 C28 N8 C29 -12.2(19) . . . . ?
C30 C31 N9 N8 -0.7(12) . . . . ?
C32 C31 N9 N8 -176.0(9) . . . . ?
C30 C31 N9 Fe1 169.3(7) . . . . ?
C32 C31 N9 Fe1 -6.0(14) . . . . ?
C29 N8 N9 C31 0.1(11) . . . . ?
C28 N8 N9 C31 174.7(8) . . . . ?
C29 N8 N9 Fe1 -171.2(7) . . . . ?
C28 N8 N9 Fe1 3.5(11) . . . . ?
C35 C36 N10 C32 -0.7(16) . . . . ?
C33 C32 N10 C36 -3.3(16) . . . . ?
C31 C32 N10 C36 176.6(9) . . . . ?
C38 C37 N11 C41 2.6(17) . . . . ?
C38 C37 N11 Fe2 -174.5(9) . . . . ?
C40 C41 N11 C37 -1.9(16) . . . . ?
C42 C41 N11 C37 -177.3(10) . . . . ?
C40 C41 N11 Fe2 175.5(9) . . . . ?
C42 C41 N11 Fe2 0.1(11) . . . . ?
C43 C42 N12 C46 -1.0(14) . . . . ?
C41 C42 N12 C46 177.7(9) . . . . ?
C43 C42 N12 Fe2 -173.7(8) . . . . ?
C41 C42 N12 Fe2 5.0(11) . . . . ?
N13 C46 N12 C42 -175.4(9) . . . . ?
C45 C46 N12 C42 4.3(15) . . . . ?
N13 C46 N12 Fe2 -2.4(11) . . . . ?
C45 C46 N12 Fe2 177.3(8) . . . . ?
N12 C46 N13 N14 2.7(13) . . . . ?
C45 C46 N13 N14 -177.0(9) . . . . ?
N12 C46 N13 C47 -173.9(10) . . . . ?
C45 C46 N13 C47 6.4(17) . . . . ?
C48 C47 N13 N14 1.0(11) . . . . ?
C48 C47 N13 C46 178.0(11) . . . . ?
C48 C49 N14 N13 0.5(10) . . . . ?
C50 C49 N14 N13 174.0(8) . . . . ?
C48 C49 N14 Fe2 -175.4(7) . . . . ?
C50 C49 N14 Fe2 -1.8(13) . . . . ?
C46 N13 N14 C49 -178.4(8) . . . . ?
C47 N13 N14 C49 -0.9(10) . . . . ?
C46 N13 N14 Fe2 -1.8(11) . . . . ?
C47 N13 N14 Fe2 175.7(6) . . . . ?
C53 C54 N15 C50 -1.6(15) . . . . ?
C51 C50 N15 C54 3.2(14) . . . . ?
C49 C50 N15 C54 -171.5(9) . . . . ?
C56 C55 N16 C59 -1.7(13) . . . . ?
C56 C55 N16 Fe2 173.7(7) . . . . ?
C58 C59 N16 C55 4.0(13) . . . . ?
C60 C59 N16 C55 -176.0(8) . . . . ?
C58 C59 N16 Fe2 -171.8(7) . . . . ?
C60 C59 N16 Fe2 8.3(9) . . . . ?
C61 C60 N17 C64 1.0(14) . . . . ?
C59 C60 N17 C64 178.7(7) . . . . ?
C61 C60 N17 Fe2 -177.5(7) . . . . ?
C59 C60 N17 Fe2 0.1(10) . . . . ?
C63 C64 N17 C60 -3.0(14) . . . . ?
N18 C64 N17 C60 178.1(7) . . . . ?
C63 C64 N17 Fe2 175.6(8) . . . . ?
N18 C64 N17 Fe2 -3.3(10) . . . . ?
C66 C65 N18 N19 0.8(10) . . . . ?
C66 C65 N18 C64 174.6(8) . . . . ?
N17 C64 N18 C65 -170.8(8) . . . . ?
C63 C64 N18 C65 10.3(15) . . . . ?
N17 C64 N18 N19 2.7(11) . . . . ?
C63 C64 N18 N19 -176.2(9) . . . . ?
C66 C67 N19 N18 -0.3(9) . . . . ?
C68 C67 N19 N18 177.7(7) . . . . ?
C66 C67 N19 Fe2 -171.9(6) . . . . ?
C68 C67 N19 Fe2 6.1(14) . . . . ?
C65 N18 N19 C67 -0.3(9) . . . . ?
C64 N18 N19 C67 -174.9(7) . . . . ?
C65 N18 N19 Fe2 173.8(6) . . . . ?
C64 N18 N19 Fe2 -0.8(9) . . . . ?
C71 C72 N20 C68 3.3(16) . . . . ?
C69 C68 N20 C72 -0.7(14) . . . . ?
C67 C68 N20 C72 -176.2(9) . . . . ?

_refine_diff_density_max         1.144
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4

