# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_180413c
_database_code_depnum_ccdc_archive 'CCDC 1830599'
loop_
_audit_author_name
_audit_author_address
'wang liang'
;Qingdao Institute of Bioenergy and Bioprocess Technology , Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-03-08 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H33 Cl5 Fe2 N4'
_chemical_formula_weight         840.64

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   25.661(2)
_cell_length_b                   13.0847(13)
_cell_length_c                   12.5254(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4205.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3246
_cell_measurement_theta_min      3.176
_cell_measurement_theta_max      27.71

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19963
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7306
_reflns_number_gt                4521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1024P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_number_reflns         7306
_refine_ls_number_parameters     488
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2194
_refine_ls_wR_factor_gt          0.1980
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36119(5) 0.47849(11) 0.34482(10) 0.0386(3) Uani 1 1 d . . .
Fe2 Fe 0.35082(6) 0.26007(12) 0.18382(13) 0.0508(4) Uani 1 1 d . . .
Cl1 Cl 0.36446(11) 0.4403(2) 0.15317(18) 0.0529(7) Uani 1 1 d . . .
Cl2 Cl 0.37356(11) 0.2886(2) 0.3692(2) 0.0548(7) Uani 1 1 d . . .
Cl3 Cl 0.26569(10) 0.2207(3) 0.1662(3) 0.0692(9) Uani 1 1 d . . .
Cl4 Cl 0.40718(12) 0.1614(3) 0.0913(3) 0.0734(9) Uani 1 1 d . . .
Cl5 Cl 0.4795(11) 0.862(2) -0.014(3) 0.187(13) Uani 0.319(17) 1 d P A 1
Cl6 Cl 0.5412(10) 0.9250(17) 0.163(3) 0.186(13) Uani 0.319(17) 1 d P A 1
Cl5' Cl 0.4955(16) 0.799(3) 0.108(4) 0.18(2) Uani 0.181(17) 1 d P A 2
Cl6' Cl 0.498(2) 0.928(5) -0.072(5) 0.19(2) Uani 0.181(17) 1 d P A 2
N1 N 0.4428(3) 0.5139(7) 0.3762(6) 0.044(2) Uani 1 1 d . . .
N2 N 0.3664(3) 0.6461(7) 0.3193(6) 0.046(2) Uani 1 1 d . . .
N3 N 0.2755(3) 0.4827(6) 0.3539(7) 0.0397(18) Uani 1 1 d . . .
N4 N 0.3433(3) 0.4878(7) 0.5192(6) 0.042(2) Uani 1 1 d . . .
C1 C 0.4112(4) 0.6820(9) 0.3425(9) 0.053(3) Uani 1 1 d . . .
H1 H 0.4168 0.7521 0.3396 0.064 Uiso 1 1 calc R . .
C2 C 0.4540(4) 0.6138(9) 0.3740(8) 0.051(3) Uani 1 1 d . . .
C3 C 0.5033(4) 0.6506(10) 0.3991(9) 0.061(3) Uani 1 1 d . . .
H3 H 0.5105 0.7201 0.3943 0.073 Uiso 1 1 calc R . .
C4 C 0.5406(5) 0.5844(11) 0.4304(10) 0.065(3) Uani 1 1 d . . .
H4 H 0.5733 0.6086 0.4500 0.079 Uiso 1 1 calc R . .
C5 C 0.5308(4) 0.4852(11) 0.4335(10) 0.062(3) Uani 1 1 d . . .
H5 H 0.5568 0.4396 0.4539 0.075 Uiso 1 1 calc R . .
C6 C 0.4820(4) 0.4497(9) 0.4064(8) 0.052(3) Uani 1 1 d . . .
H6 H 0.4756 0.3797 0.4087 0.062 Uiso 1 1 calc R . .
C7 C 0.3232(4) 0.7152(9) 0.2896(9) 0.055(3) Uani 1 1 d . . .
H7 H 0.2915 0.6863 0.3209 0.066 Uiso 1 1 calc R . .
C8 C 0.3158(4) 0.7132(9) 0.1666(10) 0.062(3) Uani 1 1 d . . .
C9 C 0.2652(5) 0.7253(10) 0.1267(10) 0.072(4) Uani 1 1 d . . .
H9 H 0.2370 0.7317 0.1729 0.086 Uiso 1 1 calc R . .
C10 C 0.2575(7) 0.7277(12) 0.0124(14) 0.091(5) Uani 1 1 d . . .
H10 H 0.2240 0.7334 -0.0152 0.109 Uiso 1 1 calc R . .
C11 C 0.2982(7) 0.7217(11) -0.0537(12) 0.087(5) Uani 1 1 d . . .
H11 H 0.2929 0.7261 -0.1270 0.104 Uiso 1 1 calc R . .
C12 C 0.3465(7) 0.7093(12) -0.0158(12) 0.091(5) Uani 1 1 d . . .
H12 H 0.3739 0.7030 -0.0639 0.109 Uiso 1 1 calc R . .
C13 C 0.3574(5) 0.7056(11) 0.0931(11) 0.074(4) Uani 1 1 d . . .
H13 H 0.3915 0.6983 0.1170 0.089 Uiso 1 1 calc R . .
C14 C 0.3283(5) 0.8242(10) 0.3328(10) 0.062(3) Uani 1 1 d . . .
C15 C 0.3531(5) 0.9032(11) 0.2781(11) 0.076(4) Uani 1 1 d . . .
H15 H 0.3658 0.8905 0.2098 0.091 Uiso 1 1 calc R . .
C16 C 0.3598(6) 1.0017(12) 0.3222(12) 0.089(5) Uani 1 1 d . . .
H16 H 0.3774 1.0535 0.2864 0.107 Uiso 1 1 calc R . .
C17 C 0.3379(6) 1.0158(13) 0.4244(14) 0.090(4) Uani 1 1 d . . .
H17 H 0.3404 1.0796 0.4569 0.107 Uiso 1 1 calc R . .
C18 C 0.3135(5) 0.9396(13) 0.4763(12) 0.081(4) Uani 1 1 d . . .
H18 H 0.2993 0.9520 0.5434 0.098 Uiso 1 1 calc R . .
C19 C 0.3090(5) 0.8455(11) 0.4331(10) 0.068(3) Uani 1 1 d . . .
H19 H 0.2926 0.7941 0.4718 0.081 Uiso 1 1 calc R . .
C20 C 0.2951(4) 0.4900(8) 0.5394(8) 0.047(3) Uani 1 1 d . . .
H20 H 0.2842 0.4896 0.6102 0.056 Uiso 1 1 calc R . .
C21 C 0.2561(4) 0.4930(8) 0.4551(8) 0.042(2) Uani 1 1 d . . .
C22 C 0.2035(4) 0.5005(9) 0.4759(9) 0.054(3) Uani 1 1 d . . .
H22 H 0.1911 0.5072 0.5454 0.064 Uiso 1 1 calc R . .
C23 C 0.1692(4) 0.4979(9) 0.3886(9) 0.052(3) Uani 1 1 d . . .
H23 H 0.1334 0.5009 0.3999 0.062 Uiso 1 1 calc R . .
C24 C 0.1885(4) 0.4908(10) 0.2866(9) 0.055(3) Uani 1 1 d . . .
H24 H 0.1662 0.4927 0.2279 0.066 Uiso 1 1 calc R . .
C25 C 0.2422(4) 0.4807(9) 0.2730(8) 0.053(3) Uani 1 1 d . . .
H25 H 0.2552 0.4722 0.2043 0.063 Uiso 1 1 calc R . .
C26 C 0.3829(4) 0.4793(8) 0.6045(8) 0.045(2) Uani 1 1 d . . .
H26 H 0.4108 0.4364 0.5756 0.054 Uiso 1 1 calc R . .
C27 C 0.4072(4) 0.5811(9) 0.6283(8) 0.052(3) Uani 1 1 d . . .
C28 C 0.4588(4) 0.5837(9) 0.6593(8) 0.057(3) Uani 1 1 d . . .
H28 H 0.4776 0.5232 0.6641 0.068 Uiso 1 1 calc R . .
C29 C 0.4827(5) 0.6751(11) 0.6833(10) 0.073(4) Uani 1 1 d . . .
H29 H 0.5171 0.6747 0.7063 0.087 Uiso 1 1 calc R . .
C30 C 0.4570(5) 0.7668(12) 0.6742(13) 0.087(4) Uani 1 1 d . . .
H30 H 0.4743 0.8279 0.6879 0.104 Uiso 1 1 calc R . .
C31 C 0.4042(6) 0.7668(11) 0.6438(11) 0.084(4) Uani 1 1 d . . .
H31 H 0.3857 0.8277 0.6386 0.101 Uiso 1 1 calc R . .
C32 C 0.3796(5) 0.6714(10) 0.6211(9) 0.065(3) Uani 1 1 d . . .
H32 H 0.3446 0.6700 0.6013 0.078 Uiso 1 1 calc R . .
C33 C 0.3633(4) 0.4247(10) 0.7062(9) 0.055(3) Uani 1 1 d . . .
C34 C 0.3736(5) 0.3211(10) 0.7153(9) 0.067(3) Uani 1 1 d . . .
H34 H 0.3922 0.2864 0.6629 0.081 Uiso 1 1 calc R . .
C35 C 0.3548(6) 0.2693(14) 0.8078(14) 0.089(5) Uani 1 1 d . . .
H35 H 0.3613 0.1998 0.8160 0.106 Uiso 1 1 calc R . .
C36 C 0.3280(6) 0.3194(14) 0.8827(12) 0.082(4) Uani 1 1 d . . .
H36 H 0.3153 0.2835 0.9413 0.098 Uiso 1 1 calc R . .
C37 C 0.3188(5) 0.4191(14) 0.8760(10) 0.078(4) Uani 1 1 d . . .
H37 H 0.3007 0.4526 0.9300 0.094 Uiso 1 1 calc R . .
C38 C 0.3370(4) 0.4742(11) 0.7854(9) 0.061(3) Uani 1 1 d . . .
H38 H 0.3309 0.5441 0.7802 0.073 Uiso 1 1 calc R . .
C39 C 0.515(16) 0.96(2) 0.04(4) 0.18(9) Uani 0.319(17) 1 d P A 1
H39A H 0.4923 1.0179 0.0530 0.217 Uiso 0.319(17) 1 calc PR A 1
H39B H 0.5425 0.9791 -0.0055 0.217 Uiso 0.319(17) 1 calc PR A 1
C39' C 0.51(3) 0.92(3) 0.06(7) 0.19(18) Uani 0.181(17) 1 d P A 2
H39C H 0.4939 0.9696 0.1007 0.223 Uiso 0.181(17) 1 calc PR A 2
H39D H 0.5495 0.9283 0.0712 0.223 Uiso 0.181(17) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.181(8) . ?
Fe1 N3 2.202(7) . ?
Fe1 N2 2.221(9) . ?
Fe1 N4 2.235(8) . ?
Fe1 Cl1 2.453(3) . ?
Fe1 Cl2 2.523(3) . ?
Fe2 Cl3 2.255(3) . ?
Fe2 Cl4 2.258(3) . ?
Fe2 Cl1 2.414(3) . ?
Fe2 Cl2 2.423(3) . ?
Cl5 C39 1.7(4) . ?
Cl6 C39 1.7(4) . ?
Cl5' C39' 1.7(4) . ?
Cl6' C39' 1.7(8) . ?
N1 C2 1.339(14) . ?
N1 C6 1.364(13) . ?
N2 C1 1.274(12) . ?
N2 C7 1.478(13) . ?
N3 C25 1.326(12) . ?
N3 C21 1.369(13) . ?
N4 C20 1.264(12) . ?
N4 C26 1.479(12) . ?
C1 C2 1.468(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(15) . ?
C3 C4 1.351(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.322(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(15) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C14 1.531(17) . ?
C7 C8 1.552(17) . ?
C7 H7 0.9800 . ?
C8 C9 1.401(16) . ?
C8 C13 1.414(18) . ?
C9 C10 1.45(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.34(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.34(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.379(17) . ?
C14 C15 1.394(17) . ?
C15 C16 1.413(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.34(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.349(19) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.456(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(14) . ?
C22 C23 1.404(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(13) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.500(15) . ?
C26 C33 1.545(14) . ?
C26 H26 0.9800 . ?
C27 C32 1.380(16) . ?
C27 C28 1.381(14) . ?
C28 C29 1.376(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.409(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.428(18) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.364(16) . ?
C33 C34 1.387(17) . ?
C34 C35 1.426(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.34(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.33(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.423(17) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?

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 N3 160.8(3) . . ?
N1 Fe1 N2 76.0(3) . . ?
N3 Fe1 N2 92.5(3) . . ?
N1 Fe1 N4 90.5(3) . . ?
N3 Fe1 N4 75.1(3) . . ?
N2 Fe1 N4 95.7(3) . . ?
N1 Fe1 Cl1 100.8(2) . . ?
N3 Fe1 Cl1 95.1(2) . . ?
N2 Fe1 Cl1 93.3(2) . . ?
N4 Fe1 Cl1 167.0(2) . . ?
N1 Fe1 Cl2 93.8(2) . . ?
N3 Fe1 Cl2 98.3(2) . . ?
N2 Fe1 Cl2 169.2(2) . . ?
N4 Fe1 Cl2 87.8(2) . . ?
Cl1 Fe1 Cl2 85.03(10) . . ?
Cl3 Fe2 Cl4 116.07(14) . . ?
Cl3 Fe2 Cl1 110.36(13) . . ?
Cl4 Fe2 Cl1 112.56(13) . . ?
Cl3 Fe2 Cl2 111.25(12) . . ?
Cl4 Fe2 Cl2 115.18(13) . . ?
Cl1 Fe2 Cl2 88.11(10) . . ?
Fe2 Cl1 Fe1 92.21(10) . . ?
Fe2 Cl2 Fe1 90.32(10) . . ?
C2 N1 C6 116.8(8) . . ?
C2 N1 Fe1 114.1(7) . . ?
C6 N1 Fe1 128.8(7) . . ?
C1 N2 C7 120.5(10) . . ?
C1 N2 Fe1 112.7(7) . . ?
C7 N2 Fe1 126.5(7) . . ?
C25 N3 C21 118.3(8) . . ?
C25 N3 Fe1 127.2(7) . . ?
C21 N3 Fe1 114.5(6) . . ?
C20 N4 C26 121.9(8) . . ?
C20 N4 Fe1 113.5(7) . . ?
C26 N4 Fe1 124.2(6) . . ?
N2 C1 C2 120.7(10) . . ?
N2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N1 C2 C3 121.9(10) . . ?
N1 C2 C1 116.1(9) . . ?
C3 C2 C1 122.1(11) . . ?
C4 C3 C2 119.3(12) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.2(11) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.8(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 122.0(11) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N2 C7 C14 114.7(9) . . ?
N2 C7 C8 109.4(9) . . ?
C14 C7 C8 112.1(10) . . ?
N2 C7 H7 106.7 . . ?
C14 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C9 C8 C13 118.4(12) . . ?
C9 C8 C7 117.8(11) . . ?
C13 C8 C7 123.7(10) . . ?
C8 C9 C10 118.9(14) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.4(13) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.8(14) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 122.5(16) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C8 118.9(13) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
C19 C14 C15 117.5(12) . . ?
C19 C14 C7 118.7(12) . . ?
C15 C14 C7 123.7(11) . . ?
C14 C15 C16 122.6(13) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 115.2(15) . . ?
C17 C16 H16 122.4 . . ?
C15 C16 H16 122.4 . . ?
C18 C17 C16 121.8(16) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 121.5(14) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 121.3(14) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
N4 C20 C21 121.9(9) . . ?
N4 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
N3 C21 C22 122.7(9) . . ?
N3 C21 C20 114.7(8) . . ?
C22 C21 C20 122.5(10) . . ?
C21 C22 C23 117.7(10) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C24 C23 C22 120.0(9) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.4(9) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N3 C25 C24 122.9(10) . . ?
N3 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N4 C26 C27 111.2(9) . . ?
N4 C26 C33 114.0(8) . . ?
C27 C26 C33 112.5(9) . . ?
N4 C26 H26 106.1 . . ?
C27 C26 H26 106.1 . . ?
C33 C26 H26 106.1 . . ?
C32 C27 C28 119.3(11) . . ?
C32 C27 C26 122.2(9) . . ?
C28 C27 C26 118.5(10) . . ?
C29 C28 C27 120.7(12) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 121.9(12) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 118.9(13) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 118.7(13) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C31 120.5(11) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C33 C34 120.0(11) . . ?
C38 C33 C26 122.8(11) . . ?
C34 C33 C26 117.3(11) . . ?
C33 C34 C35 117.9(13) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C36 C35 C34 120.7(16) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 122.0(15) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 119.4(14) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 120.1(13) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
Cl5 C39 Cl6 113(10) . . ?
Cl5 C39 H39A 109.1 . . ?
Cl6 C39 H39A 109.1 . . ?
Cl5 C39 H39B 109.1 . . ?
Cl6 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
Cl6' C39' Cl5' 111(10) . . ?
Cl6' C39' H39C 109.5 . . ?
Cl5' C39' H39C 109.5 . . ?
Cl6' C39' H39D 109.5 . . ?
Cl5' C39' H39D 109.5 . . ?
H39C C39' H39D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl3 Fe2 Cl1 Fe1 95.88(13) . . . . ?
Cl4 Fe2 Cl1 Fe1 -132.68(13) . . . . ?
Cl2 Fe2 Cl1 Fe1 -16.11(10) . . . . ?
N1 Fe1 Cl1 Fe2 108.5(3) . . . . ?
N3 Fe1 Cl1 Fe2 -82.4(2) . . . . ?
N2 Fe1 Cl1 Fe2 -175.2(2) . . . . ?
N4 Fe1 Cl1 Fe2 -41.3(11) . . . . ?
Cl2 Fe1 Cl1 Fe2 15.51(9) . . . . ?
Cl3 Fe2 Cl2 Fe1 -95.49(14) . . . . ?
Cl4 Fe2 Cl2 Fe1 129.77(13) . . . . ?
Cl1 Fe2 Cl2 Fe1 15.65(10) . . . . ?
N1 Fe1 Cl2 Fe2 -115.9(2) . . . . ?
N3 Fe1 Cl2 Fe2 79.0(2) . . . . ?
N2 Fe1 Cl2 Fe2 -97.1(12) . . . . ?
N4 Fe1 Cl2 Fe2 153.7(2) . . . . ?
Cl1 Fe1 Cl2 Fe2 -15.44(10) . . . . ?
N3 Fe1 N1 C2 -49.2(13) . . . . ?
N2 Fe1 N1 C2 5.3(7) . . . . ?
N4 Fe1 N1 C2 -90.4(7) . . . . ?
Cl1 Fe1 N1 C2 96.1(7) . . . . ?
Cl2 Fe1 N1 C2 -178.2(6) . . . . ?
N3 Fe1 N1 C6 124.4(11) . . . . ?
N2 Fe1 N1 C6 179.0(8) . . . . ?
N4 Fe1 N1 C6 83.2(8) . . . . ?
Cl1 Fe1 N1 C6 -90.2(8) . . . . ?
Cl2 Fe1 N1 C6 -4.6(8) . . . . ?
N1 Fe1 N2 C1 -5.2(7) . . . . ?
N3 Fe1 N2 C1 159.2(7) . . . . ?
N4 Fe1 N2 C1 83.9(7) . . . . ?
Cl1 Fe1 N2 C1 -105.5(7) . . . . ?
Cl2 Fe1 N2 C1 -24.6(17) . . . . ?
N1 Fe1 N2 C7 -179.1(8) . . . . ?
N3 Fe1 N2 C7 -14.6(8) . . . . ?
N4 Fe1 N2 C7 -89.9(8) . . . . ?
Cl1 Fe1 N2 C7 80.7(7) . . . . ?
Cl2 Fe1 N2 C7 161.6(9) . . . . ?
N1 Fe1 N3 C25 136.7(11) . . . . ?
N2 Fe1 N3 C25 84.4(9) . . . . ?
N4 Fe1 N3 C25 179.6(9) . . . . ?
Cl1 Fe1 N3 C25 -9.2(9) . . . . ?
Cl2 Fe1 N3 C25 -94.9(9) . . . . ?
N1 Fe1 N3 C21 -40.3(14) . . . . ?
N2 Fe1 N3 C21 -92.5(7) . . . . ?
N4 Fe1 N3 C21 2.7(7) . . . . ?
Cl1 Fe1 N3 C21 173.9(7) . . . . ?
Cl2 Fe1 N3 C21 88.2(7) . . . . ?
N1 Fe1 N4 C20 167.7(8) . . . . ?
N3 Fe1 N4 C20 0.6(7) . . . . ?
N2 Fe1 N4 C20 91.7(8) . . . . ?
Cl1 Fe1 N4 C20 -42.0(16) . . . . ?
Cl2 Fe1 N4 C20 -98.5(8) . . . . ?
N1 Fe1 N4 C26 -19.7(8) . . . . ?
N3 Fe1 N4 C26 173.3(9) . . . . ?
N2 Fe1 N4 C26 -95.7(8) . . . . ?
Cl1 Fe1 N4 C26 130.7(10) . . . . ?
Cl2 Fe1 N4 C26 74.1(8) . . . . ?
C7 N2 C1 C2 178.8(9) . . . . ?
Fe1 N2 C1 C2 4.6(12) . . . . ?
C6 N1 C2 C3 1.3(14) . . . . ?
Fe1 N1 C2 C3 175.8(8) . . . . ?
C6 N1 C2 C1 -179.3(9) . . . . ?
Fe1 N1 C2 C1 -4.9(11) . . . . ?
N2 C1 C2 N1 0.1(15) . . . . ?
N2 C1 C2 C3 179.5(10) . . . . ?
N1 C2 C3 C4 -2.5(17) . . . . ?
C1 C2 C3 C4 178.1(10) . . . . ?
C2 C3 C4 C5 2.4(18) . . . . ?
C3 C4 C5 C6 -1.2(19) . . . . ?
C2 N1 C6 C5 0.0(14) . . . . ?
Fe1 N1 C6 C5 -173.5(8) . . . . ?
C4 C5 C6 N1 -0.1(17) . . . . ?
C1 N2 C7 C14 -24.4(14) . . . . ?
Fe1 N2 C7 C14 149.0(8) . . . . ?
C1 N2 C7 C8 102.5(11) . . . . ?
Fe1 N2 C7 C8 -84.1(10) . . . . ?
N2 C7 C8 C9 147.0(11) . . . . ?
C14 C7 C8 C9 -84.7(14) . . . . ?
N2 C7 C8 C13 -36.6(16) . . . . ?
C14 C7 C8 C13 91.7(14) . . . . ?
C13 C8 C9 C10 1.1(19) . . . . ?
C7 C8 C9 C10 177.7(12) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C11 C12 C13 C8 1(2) . . . . ?
C9 C8 C13 C12 -1(2) . . . . ?
C7 C8 C13 C12 -177.0(12) . . . . ?
N2 C7 C14 C19 -87.3(13) . . . . ?
C8 C7 C14 C19 147.2(11) . . . . ?
N2 C7 C14 C15 90.1(14) . . . . ?
C8 C7 C14 C15 -35.3(16) . . . . ?
C19 C14 C15 C16 1.1(19) . . . . ?
C7 C14 C15 C16 -176.4(12) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
C15 C14 C19 C18 0.8(18) . . . . ?
C7 C14 C19 C18 178.4(12) . . . . ?
C26 N4 C20 C21 -176.8(10) . . . . ?
Fe1 N4 C20 C21 -3.9(13) . . . . ?
C25 N3 C21 C22 0.5(15) . . . . ?
Fe1 N3 C21 C22 177.8(8) . . . . ?
C25 N3 C21 C20 177.4(10) . . . . ?
Fe1 N3 C21 C20 -5.3(11) . . . . ?
N4 C20 C21 N3 6.4(15) . . . . ?
N4 C20 C21 C22 -176.7(11) . . . . ?
N3 C21 C22 C23 -0.3(17) . . . . ?
C20 C21 C22 C23 -177.0(10) . . . . ?
C21 C22 C23 C24 -1.7(18) . . . . ?
C22 C23 C24 C25 3.5(19) . . . . ?
C21 N3 C25 C24 1.4(16) . . . . ?
Fe1 N3 C25 C24 -175.5(9) . . . . ?
C23 C24 C25 N3 -3.4(19) . . . . ?
C20 N4 C26 C27 -101.4(11) . . . . ?
Fe1 N4 C26 C27 86.6(10) . . . . ?
C20 N4 C26 C33 27.1(15) . . . . ?
Fe1 N4 C26 C33 -144.9(8) . . . . ?
N4 C26 C27 C32 33.5(14) . . . . ?
C33 C26 C27 C32 -95.8(12) . . . . ?
N4 C26 C27 C28 -147.1(9) . . . . ?
C33 C26 C27 C28 83.6(12) . . . . ?
C32 C27 C28 C29 0.2(17) . . . . ?
C26 C27 C28 C29 -179.2(10) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C28 C27 C32 C31 1.0(17) . . . . ?
C26 C27 C32 C31 -179.7(10) . . . . ?
C30 C31 C32 C27 -0.3(19) . . . . ?
N4 C26 C33 C38 -84.8(13) . . . . ?
C27 C26 C33 C38 43.1(13) . . . . ?
N4 C26 C33 C34 95.5(12) . . . . ?
C27 C26 C33 C34 -136.6(10) . . . . ?
C38 C33 C34 C35 1.5(16) . . . . ?
C26 C33 C34 C35 -178.8(10) . . . . ?
C33 C34 C35 C36 0.2(19) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C34 C33 C38 C37 -1.8(16) . . . . ?
C26 C33 C38 C37 178.5(10) . . . . ?
C36 C37 C38 C33 0.3(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_180815a
_database_code_depnum_ccdc_archive 'CCDC 1988978'
loop_
_audit_author_name
_audit_author_address
'wang liang'
;Qingdao Institute of Bioenergy and Bioprocess Technology , Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Cl4 Fe2 N4'
_chemical_formula_weight         826.23

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'

_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                   23.531(2)
_cell_length_b                   13.9550(11)
_cell_length_c                   15.0761(13)
_cell_angle_alpha                90
_cell_angle_beta                 129.840(4)
_cell_angle_gamma                90
_cell_volume                     3801.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1743
_cell_measurement_theta_max      26.444
_cell_measurement_theta_min      2.70

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.079
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.8549
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8343
_diffrn_reflns_av_unetI/netI     0.1707
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3300
_reflns_number_gt                1495
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0943P)²] 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         3300
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2307
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.000000 0.51548(11) 0.250000 0.0329(5) Uani 1 2 d S T P . .
Fe2 Fe 0.000000 0.76444(13) 0.250000 0.0503(6) Uani 1 2 d S T P . .
Cl1 Cl 0.03644(13) 0.64342(16) 0.39136(18) 0.0483(6) Uani 1 1 d . . . . .
Cl2 Cl -0.09913(17) 0.8431(2) 0.2001(3) 0.0839(10) Uani 1 1 d . . . . .
N1 N -0.1081(4) 0.4969(4) 0.1964(5) 0.0349(17) Uani 1 1 d . . . . .
N2 N 0.0158(4) 0.4036(5) 0.3666(5) 0.0406(19) Uani 1 1 d . . . . .
C1 C -0.0422(5) 0.3796(6) 0.3461(8) 0.046(2) Uani 1 1 d . . . . .
H1 H -0.041063 0.332446 0.390804 0.055 Uiso 1 1 calc R U . . .
C2 C -0.1122(4) 0.4245(6) 0.2528(7) 0.040(2) Uani 1 1 d . . . . .
C3 C -0.1780(5) 0.3963(7) 0.2231(8) 0.055(3) Uani 1 1 d . . . . .
H3 H -0.178653 0.346870 0.263911 0.066 Uiso 1 1 calc R U . . .
C4 C -0.2440(5) 0.4400(8) 0.1332(9) 0.059(3) Uani 1 1 d . . . . .
H4 H -0.289042 0.420839 0.111979 0.070 Uiso 1 1 calc R U . . .
C5 C -0.2393(5) 0.5147(7) 0.0755(8) 0.056(3) Uani 1 1 d . . . . .
H5 H -0.281646 0.546727 0.014377 0.067 Uiso 1 1 calc R U . . .
C6 C -0.1711(4) 0.5394(7) 0.1113(7) 0.041(2) Uani 1 1 d . . . . .
H6 H -0.168851 0.589664 0.073168 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0871(5) 0.3533(6) 0.4628(8) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.120874 0.368468 0.447613 0.069 Uiso 1 1 calc R U . . .
C8 C 0.0818(4) 0.2499(6) 0.4557(7) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.0936(5) 0.2003(9) 0.3915(9) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.108893 0.232122 0.355868 0.085 Uiso 1 1 calc R U . . .
C10 C 0.0826(7) 0.1003(9) 0.3789(9) 0.087(5) Uani 1 1 d . . . . .
H10 H 0.089550 0.066967 0.333085 0.104 Uiso 1 1 calc R U . . .
C11 C 0.0616(6) 0.0508(9) 0.4332(11) 0.077(4) Uani 1 1 d . . . . .
H11 H 0.053547 -0.015012 0.422976 0.093 Uiso 1 1 calc R U . . .
C12 C 0.0527(6) 0.1003(9) 0.5030(11) 0.080(4) Uani 1 1 d . . . . .
H12 H 0.041143 0.067731 0.543476 0.096 Uiso 1 1 calc R U . . .
C13 C 0.0613(5) 0.1994(7) 0.5121(8) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.053366 0.232949 0.556569 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1198(5) 0.4028(7) 0.5724(7) 0.062(3) Uani 1 1 d . . . . .
H14A H 0.090475 0.387500 0.595163 0.074 Uiso 1 1 calc R U . . .
H14B H 0.116059 0.471313 0.559067 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2008(5) 0.3782(6) 0.6732(7) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.2605(6) 0.4166(9) 0.6919(9) 0.078(4) Uani 1 1 d . . . . .
H16 H 0.252856 0.458166 0.636966 0.094 Uiso 1 1 calc R U . . .
C17 C 0.3325(6) 0.3966(10) 0.7892(11) 0.085(4) Uani 1 1 d . . . . .
H17 H 0.372113 0.425055 0.799622 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3440(6) 0.3372(9) 0.8663(10) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.392302 0.325112 0.932662 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2874(7) 0.2927(8) 0.8522(8) 0.072(4) Uani 1 1 d . . . . .
H19 H 0.297292 0.249363 0.907429 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2136(5) 0.3121(7) 0.7540(8) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.174442 0.281676 0.743216 0.073 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 N1 2.135(7) 2 ?
Fe1 N1 2.135(7) . ?
Fe1 N2 2.197(7) . ?
Fe1 N2 2.197(7) 2 ?
Fe1 Cl1 2.474(2) 2 ?
Fe1 Cl1 2.474(2) . ?
Fe2 Cl2 2.228(3) . ?
Fe2 Cl2 2.228(3) 2 ?
Fe2 Cl1 2.406(2) 2 ?
Fe2 Cl1 2.406(2) . ?
N1 C6 1.326(9) . ?
N1 C2 1.363(10) . ?
N2 C1 1.238(10) . ?
N2 C7 1.514(10) . ?
C1 C2 1.454(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(11) . ?
C3 C4 1.386(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.447(12) . ?
C7 C14 1.474(12) . ?
C7 H7 0.9800 . ?
C8 C9 1.356(13) . ?
C8 C13 1.406(13) . ?
C9 C10 1.410(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.533(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.353(13) . ?
C15 C20 1.399(13) . ?
C16 C17 1.383(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.306(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 166.0(3) 2 . ?
N1 Fe1 N2 93.5(2) 2 . ?
N1 Fe1 N2 76.5(2) . . ?
N1 Fe1 N2 76.5(2) 2 2 ?
N1 Fe1 N2 93.5(2) . 2 ?
N2 Fe1 N2 89.4(4) . 2 ?
N1 Fe1 Cl1 94.89(18) 2 2 ?
N1 Fe1 Cl1 95.17(18) . 2 ?
N2 Fe1 Cl1 171.63(19) . 2 ?
N2 Fe1 Cl1 92.09(19) 2 2 ?
N1 Fe1 Cl1 95.17(18) 2 . ?
N1 Fe1 Cl1 94.89(18) . . ?
N2 Fe1 Cl1 92.08(19) . . ?
N2 Fe1 Cl1 171.63(18) 2 . ?
Cl1 Fe1 Cl1 87.64(11) 2 . ?
Cl2 Fe2 Cl2 120.95(18) . 2 ?
Cl2 Fe2 Cl1 110.17(11) . 2 ?
Cl2 Fe2 Cl1 110.31(10) 2 2 ?
Cl2 Fe2 Cl1 110.31(10) . . ?
Cl2 Fe2 Cl1 110.17(11) 2 . ?
Cl1 Fe2 Cl1 90.82(12) 2 . ?
Fe2 Cl1 Fe1 90.77(8) . . ?
C6 N1 C2 117.0(8) . . ?
C6 N1 Fe1 129.4(6) . . ?
C2 N1 Fe1 113.3(5) . . ?
C1 N2 C7 118.8(8) . . ?
C1 N2 Fe1 113.4(6) . . ?
C7 N2 Fe1 127.7(6) . . ?
N2 C1 C2 120.6(8) . . ?
N2 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
N1 C2 C3 121.8(8) . . ?
N1 C2 C1 115.8(8) . . ?
C3 C2 C1 122.4(9) . . ?
C2 C3 C4 121.1(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.7(9) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C6 C5 C4 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N1 C6 C5 124.8(9) . . ?
N1 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C8 C7 C14 120.5(8) . . ?
C8 C7 N2 113.6(7) . . ?
C14 C7 N2 108.6(7) . . ?
C8 C7 H7 104.1 . . ?
C14 C7 H7 104.1 . . ?
N2 C7 H7 104.1 . . ?
C9 C8 C13 118.8(10) . . ?
C9 C8 C7 121.0(10) . . ?
C13 C8 C7 120.2(9) . . ?
C8 C9 C10 119.9(12) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.3(12) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.2(12) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 119.2(12) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 121.6(10) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C7 C14 C15 115.5(8) . . ?
C7 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C7 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 117.6(9) . . ?
C16 C15 C14 125.8(9) . . ?
C20 C15 C14 116.6(9) . . ?
C15 C16 C17 122.9(11) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 119.1(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 120.1(11) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 118.3(10) . . ?
C19 C20 H20 120.8 . . ?
C15 C20 H20 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C1 C2 -178.6(7) . . . . ?
Fe1 N2 C1 C2 -0.3(11) . . . . ?
C6 N1 C2 C3 0.4(12) . . . . ?
Fe1 N1 C2 C3 -174.1(7) . . . . ?
C6 N1 C2 C1 -179.6(7) . . . . ?
Fe1 N1 C2 C1 5.9(9) . . . . ?
N2 C1 C2 N1 -3.9(13) . . . . ?
N2 C1 C2 C3 176.1(9) . . . . ?
N1 C2 C3 C4 0.4(14) . . . . ?
C1 C2 C3 C4 -179.5(9) . . . . ?
C2 C3 C4 C5 -0.6(15) . . . . ?
C3 C4 C5 C6 -0.1(14) . . . . ?
C2 N1 C6 C5 -1.1(13) . . . . ?
Fe1 N1 C6 C5 172.3(7) . . . . ?
C4 C5 C6 N1 1.0(14) . . . . ?
C1 N2 C7 C8 50.5(12) . . . . ?
Fe1 N2 C7 C8 -127.7(8) . . . . ?
C1 N2 C7 C14 -86.6(11) . . . . ?
Fe1 N2 C7 C14 95.2(9) . . . . ?
C14 C7 C8 C9 -141.8(10) . . . . ?
N2 C7 C8 C9 86.7(11) . . . . ?
C14 C7 C8 C13 40.7(13) . . . . ?
N2 C7 C8 C13 -90.8(11) . . . . ?
C13 C8 C9 C10 2.4(14) . . . . ?
C7 C8 C9 C10 -175.2(9) . . . . ?
C8 C9 C10 C11 -1.6(16) . . . . ?
C9 C10 C11 C12 -1.3(18) . . . . ?
C10 C11 C12 C13 3.3(17) . . . . ?
C11 C12 C13 C8 -2.6(15) . . . . ?
C9 C8 C13 C12 -0.3(14) . . . . ?
C7 C8 C13 C12 177.3(9) . . . . ?
C8 C7 C14 C15 61.2(14) . . . . ?
N2 C7 C14 C15 -165.2(8) . . . . ?
C7 C14 C15 C16 81.6(14) . . . . ?
C7 C14 C15 C20 -100.1(11) . . . . ?
C20 C15 C16 C17 -3.2(17) . . . . ?
C14 C15 C16 C17 175.1(11) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 1.7(19) . . . . ?
C17 C18 C19 C20 -1.9(18) . . . . ?
C18 C19 C20 C15 -0.5(16) . . . . ?
C16 C15 C20 C19 2.8(15) . . . . ?
C14 C15 C20 C19 -175.6(9) . . . . ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.111



