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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1059155'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_audit_creation_date             2015-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C49 H30 Cl10 Fe2 N24 S4, H2 O'
_chemical_formula_sum            'C49 H32 Cl10 Fe2 N24 O S4'
_chemical_formula_weight         1567.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.3828(4)
_cell_length_b                   13.9794(5)
_cell_length_c                   21.2486(8)
_cell_angle_alpha                105.370(3)
_cell_angle_beta                 93.751(3)
_cell_angle_gamma                105.820(3)
_cell_volume                     3374.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12638
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.0740
_cell_measurement_theta_min      4.1280
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38585
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   52.00   84.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364   38.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   30.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   24.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364   79.0000   71.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   31.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -38.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   50.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -99.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00  -20.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        8.8364  -38.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -37.00   64.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   57.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega  -31.00   -4.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   57.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  -38.00   64.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957   57.0000  -90.0000 102
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      -0.0123078000
_diffrn_orient_matrix_UB_12      0.0120829000
_diffrn_orient_matrix_UB_13      -0.0295272000
_diffrn_orient_matrix_UB_21      -0.0561990000
_diffrn_orient_matrix_UB_22      -0.0337136000
_diffrn_orient_matrix_UB_23      -0.0048344000
_diffrn_orient_matrix_UB_31      -0.0177367000
_diffrn_orient_matrix_UB_32      0.0419877000
_diffrn_orient_matrix_UB_33      0.0181730000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10254
_reflns_number_total             13027
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixd
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         13027
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0667P)²+5.6966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1439
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.85 with sigma of 0.02
 H1WA-O1W = H1WA-H1WB
 0.84 with sigma of 0.02
 H1WB-H1WA
 1.46 with sigma of 0.02
 O1W-H1WB = O1W-H1WA
 0.84 with sigma of 0.02
 C1-H1 = C23-H23
 0.96 with sigma of 0.02
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Fe1 Fe 1.08807(4) 0.67507(4) 0.19517(2) 0.02793(12) Uani 1 d . . .
Fe2 Fe 0.90589(4) 0.83722(4) 0.29641(2) 0.02850(13) Uani 1 d . . .
S4 S 1.08995(9) 0.65485(8) -0.03551(5) 0.0436(2) Uani 1 d . . .
Cl3 Cl 0.18980(8) 0.34997(10) 0.00030(5) 0.0520(3) Uani 1 d . . .
Cl4 Cl 0.63499(9) 0.25315(11) -0.06993(6) 0.0703(4) Uani 1 d . . .
S1 S 1.09802(11) 1.17419(9) 0.44790(7) 0.0717(4) Uani 1 d . . .
Cl7 Cl 0.26565(14) 0.88863(10) 0.61103(8) 0.0911(5) Uani 1 d . . .
Cl9 Cl 0.92576(11) -0.02219(9) 0.09903(6) 0.0645(3) Uani 1 d . . .
S3 S 1.49189(10) 0.72849(13) 0.24761(6) 0.0719(4) Uani 1 d . . .
Cl8 Cl 0.37422(15) 0.97791(15) 0.34764(7) 0.0928(5) Uani 1 d . . .
Cl10 Cl 1.41709(14) 0.07807(13) 0.03206(9) 0.0890(5) Uani 1 d . . .
Cl5 Cl 0.95327(13) 0.60164(10) 0.60355(7) 0.0727(4) Uani 1 d . . .
Cl1 Cl 1.25552(12) 1.39195(11) 0.30639(7) 0.0701(3) Uani 1 d . . .
S2 S 0.73210(14) 1.05674(12) 0.21198(7) 0.0760(4) Uani 1 d . . .
Cl2 Cl 1.66677(13) 1.31452(15) 0.17068(10) 0.0970(6) Uani 1 d . . .
Cl6 Cl 1.44027(15) 0.56665(16) 0.58575(9) 0.0998(5) Uani 1 d . . .
N10 N 0.9058(2) 0.6396(2) 0.17860(12) 0.0258(6) Uani 1 d . . .
N15 N 0.7291(2) 0.5668(2) 0.13405(13) 0.0266(6) Uani 1 d . . .
N4 N 0.8411(2) 0.6972(2) 0.21226(13) 0.0269(6) Uani 1 d . . .
N7 N 1.2625(3) 0.7024(3) 0.21926(16) 0.0414(7) Uani 1 d . . .
N3 N 0.7678(2) 0.7784(2) 0.34800(14) 0.0337(6) Uani 1 d . . .
N9 N 1.0690(2) 0.5163(2) 0.19095(14) 0.0336(6) Uani 1 d . . .
N16 N 0.6249(2) 0.5059(2) 0.09594(14) 0.0306(6) Uani 1 d . . .
N12 N 1.1166(2) 0.8393(2) 0.21452(14) 0.0342(6) Uani 1 d . . .
N5 N 1.0059(2) 0.7512(2) 0.33634(13) 0.0305(6) Uani 1 d . . .
N27 N 1.0932(3) 0.3635(2) 0.16475(14) 0.0342(7) Uani 1 d . . .
N11 N 1.0753(2) 0.7037(2) 0.29998(14) 0.0320(6) Uani 1 d . . .
N1 N 0.9759(3) 0.9694(2) 0.37935(16) 0.0418(8) Uani 1 d . . .
N2 N 0.8074(3) 0.9096(3) 0.25248(16) 0.0408(7) Uani 1 d . . .
N6 N 1.0521(2) 0.8967(2) 0.24808(15) 0.0363(7) Uani 1 d . . .
N17 N 1.0973(3) 0.6901(2) 0.39908(14) 0.0350(7) Uani 1 d . . .
N28 N 1.1462(3) 0.2878(2) 0.13935(15) 0.0372(7) Uani 1 d . . .
N20 N 0.6321(2) 0.7826(2) 0.40658(15) 0.0381(7) Uani 1 d . . .
N8 N 1.0897(2) 0.6545(2) 0.09562(16) 0.0385(7) Uani 1 d . . .
N13 N 1.1997(3) 1.0021(3) 0.22668(15) 0.0403(7) Uani 1 d . . .
N26 N 0.9827(3) 0.4501(3) 0.21122(17) 0.0443(8) Uani 1 d . . .
C15 C 0.8371(3) 0.5622(3) 0.13217(16) 0.0278(7) Uani 1 d . . .
H15 H 0.861(3) 0.513(3) 0.1028(18) 0.033 Uiso 1 d . . R
C13 C 1.0890(3) 0.6534(3) 0.04120(19) 0.0337(8) Uani 1 d . . .
N18 N 1.1451(3) 0.6589(3) 0.44811(15) 0.0430(8) Uani 1 d . . .
C14 C 0.7369(3) 0.6518(3) 0.18429(16) 0.0286(7) Uani 1 d . . .
H14 H 0.682(3) 0.672(3) 0.1951(18) 0.034 Uiso 1 d . . R
N25 N 0.5435(3) 0.8061(3) 0.43944(17) 0.0469(8) Uani 1 d . . .
C10 C 1.0254(3) 1.0548(3) 0.40823(18) 0.0383(8) Uani 1 d . . .
C32 C 0.6966(3) 0.8289(3) 0.36807(19) 0.0379(8) Uani 1 d . . .
H32 H 0.689(4) 0.886(3) 0.356(2) 0.046 Uiso 1 d . . R
C17 C 0.5172(3) 0.3621(3) 0.00821(16) 0.0324(7) Uani 1 d . . .
C8 C 1.5486(4) 1.3339(5) 0.2056(3) 0.0725(15) Uani 1 d . . .
N19 N 0.7488(3) 0.6947(3) 0.3728(2) 0.0578(10) Uani 1 d . . .
C16 C 0.6251(3) 0.4274(3) 0.04963(17) 0.0335(8) Uani 1 d . . .
H16 H 0.689(4) 0.408(3) 0.0371(19) 0.040 Uiso 1 d . . R
C23 C 1.0199(3) 0.7419(3) 0.39551(17) 0.0335(8) Uani 1 d . . D
H23 H 0.986(3) 0.772(3) 0.4298(15) 0.040 Uiso 1 d . . DR
N14 N 1.2878(3) 1.0859(3) 0.22216(18) 0.0531(9) Uani 1 d . . .
C46 C 1.0613(4) 0.0062(3) 0.07846(19) 0.0471(10) Uani 1 d . . .
C19 C 0.3153(3) 0.3219(3) -0.01709(18) 0.0376(8) Uani 1 d . . .
C22 C 0.5124(3) 0.2807(3) -0.04784(18) 0.0398(8) Uani 1 d . . .
C42 C 1.1338(3) 0.4624(3) 0.16394(18) 0.0356(8) Uani 1 d . . .
H42 H 1.188(4) 0.483(3) 0.144(2) 0.043 Uiso 1 d . . R
C18 C 0.4158(3) 0.3817(3) 0.02337(18) 0.0361(8) Uani 1 d . . .
H18 H 0.403(3) 0.430(3) 0.063(2) 0.043 Uiso 1 d . . R
C21 C 0.4104(4) 0.2211(3) -0.0878(2) 0.0468(10) Uani 1 d . . .
H21 H 0.408(4) 0.166(4) -0.124(2) 0.056 Uiso 1 d . . R
C24 C 1.1295(3) 0.6692(3) 0.33882(17) 0.0371(8) Uani 1 d . . .
H24 H 1.184(4) 0.640(3) 0.331(2) 0.045 Uiso 1 d . . R
C43 C 1.0811(3) 0.1954(3) 0.11937(18) 0.0381(8) Uani 1 d . . .
H43 H 1.004(4) 0.180(3) 0.120(2) 0.046 Uiso 1 d . . R
C20 C 0.3118(3) 0.2423(3) -0.0720(2) 0.0427(9) Uani 1 d . . .
H20 H 0.245(4) 0.203(3) -0.099(2) 0.051 Uiso 1 d . . R
C44 C 1.2365(4) 0.1308(3) 0.0757(2) 0.0430(9) Uani 1 d . . .
H44 H 1.282(4) 0.198(4) 0.085(2) 0.052 Uiso 1 d . . R
O1W O 1.0027(4) 1.1804(3) 0.2705(2) 0.0786(11) Uani 1 d . . D
C45 C 1.1271(3) 0.1101(3) 0.09094(17) 0.0376(8) Uani 1 d . . .
C49 C 1.2790(4) 0.0508(4) 0.0492(2) 0.0549(11) Uani 1 d . . .
C12 C 1.3571(3) 0.7118(3) 0.23047(17) 0.0370(8) Uani 1 d . . .
C41 C 0.9986(4) 0.3599(3) 0.1947(2) 0.0467(10) Uani 1 d . . .
H41 H 0.964(4) 0.308(4) 0.203(2) 0.056 Uiso 1 d . . R
C1 C 1.1039(3) 0.9941(3) 0.2541(2) 0.0418(9) Uani 1 d . . D
H1 H 1.074(3) 1.045(3) 0.2750(19) 0.050 Uiso 1 d . . DR
C11 C 0.7756(3) 0.9698(3) 0.23604(19) 0.0453(9) Uani 1 d . . .
C2 C 1.2034(3) 0.9039(3) 0.20261(19) 0.0425(9) Uani 1 d . . .
H2 H 1.257(4) 0.890(3) 0.182(2) 0.051 Uiso 1 d . . R
C26 C 1.1449(4) 0.6182(3) 0.54728(19) 0.0484(10) Uani 1 d . . .
C48 C 1.2125(5) -0.0521(4) 0.0361(2) 0.0617(14) Uani 1 d . . .
H48 H 1.242(4) -0.106(4) 0.019(3) 0.074 Uiso 1 d . . R
C47 C 1.1048(5) -0.0735(4) 0.0507(2) 0.0584(13) Uani 1 d . . .
H47 H 1.061(5) -0.137(4) 0.042(3) 0.070 Uiso 1 d . . R
C39 C 0.2910(4) 0.9063(4) 0.5353(3) 0.0684(15) Uani 1 d . . .
C36 C 0.3402(4) 0.9438(4) 0.4187(2) 0.0661(14) Uani 1 d . . .
C40 C 0.3787(4) 0.8740(3) 0.5066(3) 0.0558(12) Uani 1 d . . .
H40 H 0.425(4) 0.848(4) 0.535(2) 0.067 Uiso 1 d . . R
C25 C 1.0947(4) 0.6542(3) 0.4969(2) 0.0457(9) Uani 1 d . . .
H25 H 1.019(4) 0.667(3) 0.499(2) 0.055 Uiso 1 d . . R
C5 C 1.3657(4) 1.3652(4) 0.2653(2) 0.0607(12) Uani 1 d . . .
C37 C 0.2534(4) 0.9742(5) 0.4478(3) 0.0746(17) Uani 1 d . . .
H37 H 0.213(5) 1.018(5) 0.428(3) 0.090 Uiso 1 d . . R
C27 C 1.0884(5) 0.5919(3) 0.5976(2) 0.0577(12) Uani 1 d . . .
C34 C 0.4948(3) 0.8607(3) 0.4158(2) 0.0466(10) Uani 1 d . . .
H34 H 0.520(4) 0.890(3) 0.376(2) 0.056 Uiso 1 d . . R
C35 C 0.4027(3) 0.8932(3) 0.4475(2) 0.0527(11) Uani 1 d . . .
C9 C 1.4657(4) 1.2488(5) 0.2122(3) 0.0696(15) Uani 1 d . . .
H9 H 1.493(5) 1.189(5) 0.191(3) 0.083 Uiso 1 d . . R
C38 C 0.2280(4) 0.9541(4) 0.5054(3) 0.0771(19) Uani 1 d . . .
H38 H 0.164(5) 0.980(5) 0.526(3) 0.092 Uiso 1 d . . R
C33 C 0.6678(4) 0.7008(4) 0.4079(3) 0.0596(12) Uani 1 d . . .
H33 H 0.640(4) 0.657(4) 0.431(3) 0.072 Uiso 1 d . . R
C30 C 1.3029(5) 0.5752(4) 0.5905(3) 0.0697(14) Uani 1 d . . .
C3 C 1.2811(4) 1.1745(4) 0.2473(2) 0.0558(11) Uani 1 d . . .
H3 H 1.216(4) 1.191(4) 0.270(2) 0.067 Uiso 1 d . . R
C31 C 1.2533(5) 0.6095(4) 0.5444(2) 0.0571(12) Uani 1 d . . .
H31 H 1.293(4) 0.624(4) 0.509(3) 0.068 Uiso 1 d . . R
C4 C 1.3729(4) 1.2664(4) 0.2431(2) 0.0551(11) Uani 1 d . . .
C6 C 1.4477(5) 1.4508(5) 0.2573(3) 0.0679(14) Uani 1 d . . .
H6 H 1.433(5) 1.514(5) 0.275(3) 0.082 Uiso 1 d . . R
C28 C 1.1372(6) 0.5557(4) 0.6435(2) 0.0696(15) Uani 1 d . . .
H28 H 1.098(5) 0.524(4) 0.675(3) 0.083 Uiso 1 d . . R
C29 C 1.2438(7) 0.5467(5) 0.6397(3) 0.0794(17) Uani 1 d . . .
H29 H 1.288(5) 0.520(5) 0.671(3) 0.095 Uiso 1 d . . R
C7 C 1.5376(5) 1.4331(5) 0.2273(3) 0.0757(16) Uani 1 d . . .
H7 H 1.598(5) 1.491(5) 0.217(3) 0.091 Uiso 1 d . . R
H1WA H 0.995(5) 1.217(5) 0.3077(17) 0.114 Uiso 1 d . . DR
H1WB H 0.9287(18) 1.158(5) 0.263(3) 0.114 Uiso 1 d . . DR


_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 N10 2.158(3) . ?
Fe1 N7 2.091(3) . ?
Fe1 N9 2.143(3) . ?
Fe1 N12 2.146(3) . ?
Fe1 N11 2.180(3) . ?
Fe1 N8 2.060(3) . ?
Fe2 N4 2.185(3) . ?
Fe2 N3 2.181(3) . ?
Fe2 N5 2.217(3) . ?
Fe2 N1 2.114(3) . ?
Fe2 N2 2.100(3) . ?
Fe2 N6 2.213(3) . ?
S4 C13 1.636(4) . ?
Cl3 C19 1.742(4) . ?
Cl4 C22 1.728(4) . ?
S1 C10 1.625(4) . ?
Cl7 C39 1.727(6) . ?
Cl9 C46 1.729(5) . ?
S3 C12 1.623(4) . ?
Cl8 C36 1.743(6) . ?
Cl10 C49 1.732(5) . ?
Cl5 C27 1.725(6) . ?
Cl1 C5 1.739(5) . ?
S2 C11 1.637(4) . ?
Cl2 C8 1.737(6) . ?
Cl6 C30 1.745(6) . ?
N10 N4 1.387(3) . ?
N10 C15 1.300(4) . ?
N15 N16 1.394(4) . ?
N15 C15 1.359(4) . ?
N15 C14 1.347(4) . ?
N4 C14 1.294(4) . ?
N7 C12 1.145(5) . ?
N3 C32 1.299(4) . ?
N3 N19 1.375(5) . ?
N9 N26 1.385(4) . ?
N9 C42 1.304(4) . ?
N16 C16 1.266(4) . ?
N12 N6 1.382(4) . ?
N12 C2 1.289(5) . ?
N5 N11 1.380(4) . ?
N5 C23 1.303(4) . ?
N27 N28 1.402(4) . ?
N27 C42 1.342(5) . ?
N27 C41 1.364(5) . ?
N11 C24 1.297(5) . ?
N1 C10 1.159(5) . ?
N2 C11 1.141(5) . ?
N6 C1 1.305(5) . ?
N17 N18 1.389(4) . ?
N17 C23 1.359(4) . ?
N17 C24 1.348(5) . ?
N28 C43 1.263(5) . ?
N20 N25 1.404(4) . ?
N20 C32 1.346(5) . ?
N20 C33 1.340(6) . ?
N8 C13 1.152(5) . ?
N13 N14 1.396(5) . ?
N13 C1 1.346(5) . ?
N13 C2 1.347(5) . ?
N26 C41 1.290(5) . ?
N18 C25 1.253(5) . ?
N25 C34 1.271(6) . ?
C17 C16 1.466(5) . ?
C17 C22 1.398(5) . ?
C17 C18 1.396(5) . ?
C8 C9 1.390(7) . ?
C8 C7 1.388(9) . ?
N19 C33 1.297(6) . ?
N14 C3 1.240(6) . ?
C46 C45 1.403(6) . ?
C46 C47 1.379(6) . ?
C19 C18 1.378(5) . ?
C19 C20 1.372(6) . ?
C22 C21 1.387(5) . ?
C21 C20 1.374(6) . ?
C43 C45 1.465(5) . ?
C44 C45 1.384(6) . ?
C44 C49 1.369(5) . ?
C49 C48 1.391(7) . ?
C26 C25 1.467(6) . ?
C26 C27 1.390(6) . ?
C26 C31 1.385(7) . ?
C48 C47 1.360(8) . ?
C39 C40 1.400(6) . ?
C39 C38 1.379(9) . ?
C36 C37 1.384(7) . ?
C36 C35 1.393(7) . ?
C40 C35 1.387(7) . ?
C5 C4 1.366(7) . ?
C5 C6 1.400(7) . ?
C37 C38 1.363(9) . ?
C27 C28 1.388(7) . ?
C34 C35 1.478(5) . ?
C9 C4 1.406(7) . ?
C30 C31 1.377(7) . ?
C30 C29 1.395(8) . ?
C3 C4 1.493(6) . ?
C6 C7 1.366(8) . ?
C28 C29 1.366(9) . ?

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
N10 Fe1 N11 86.90(10) . . ?
N7 Fe1 N10 174.00(12) . . ?
N7 Fe1 N9 86.70(12) . . ?
N7 Fe1 N12 89.51(12) . . ?
N7 Fe1 N11 88.20(11) . . ?
N9 Fe1 N10 89.60(11) . . ?
N9 Fe1 N12 171.55(11) . . ?
N9 Fe1 N11 87.15(11) . . ?
N12 Fe1 N10 93.52(10) . . ?
N12 Fe1 N11 85.18(11) . . ?
N8 Fe1 N10 89.35(11) . . ?
N8 Fe1 N7 95.73(12) . . ?
N8 Fe1 N9 96.07(12) . . ?
N8 Fe1 N12 91.82(12) . . ?
N8 Fe1 N11 175.05(11) . . ?
N4 Fe2 N5 86.46(10) . . ?
N4 Fe2 N6 90.90(11) . . ?
N3 Fe2 N4 90.41(10) . . ?
N3 Fe2 N5 89.31(11) . . ?
N3 Fe2 N6 177.12(11) . . ?
N1 Fe2 N4 176.78(11) . . ?
N1 Fe2 N3 90.41(12) . . ?
N1 Fe2 N5 90.43(11) . . ?
N1 Fe2 N6 88.14(12) . . ?
N2 Fe2 N4 89.48(11) . . ?
N2 Fe2 N3 91.08(12) . . ?
N2 Fe2 N5 175.93(11) . . ?
N2 Fe2 N1 93.62(12) . . ?
N2 Fe2 N6 91.49(12) . . ?
N6 Fe2 N5 88.21(11) . . ?
N4 N10 Fe1 126.96(19) . . ?
C15 N10 Fe1 125.5(2) . . ?
C15 N10 N4 107.5(2) . . ?
C15 N15 N16 133.6(3) . . ?
C14 N15 N16 121.1(3) . . ?
C14 N15 C15 105.3(3) . . ?
N10 N4 Fe2 125.70(19) . . ?
C14 N4 Fe2 127.5(2) . . ?
C14 N4 N10 106.8(3) . . ?
C12 N7 Fe1 176.2(3) . . ?
C32 N3 Fe2 122.5(3) . . ?
C32 N3 N19 108.2(3) . . ?
N19 N3 Fe2 128.6(2) . . ?
N26 N9 Fe1 127.2(2) . . ?
C42 N9 Fe1 125.2(3) . . ?
C42 N9 N26 107.4(3) . . ?
C16 N16 N15 117.0(3) . . ?
N6 N12 Fe1 126.4(2) . . ?
C2 N12 Fe1 125.9(3) . . ?
C2 N12 N6 107.4(3) . . ?
N11 N5 Fe2 122.3(2) . . ?
C23 N5 Fe2 130.0(2) . . ?
C23 N5 N11 107.5(3) . . ?
C42 N27 N28 122.7(3) . . ?
C42 N27 C41 105.1(3) . . ?
C41 N27 N28 132.2(3) . . ?
N5 N11 Fe1 129.3(2) . . ?
C24 N11 Fe1 123.3(2) . . ?
C24 N11 N5 107.2(3) . . ?
C10 N1 Fe2 157.6(3) . . ?
C11 N2 Fe2 163.4(3) . . ?
N12 N6 Fe2 126.1(2) . . ?
C1 N6 Fe2 126.4(3) . . ?
C1 N6 N12 106.7(3) . . ?
C23 N17 N18 135.0(3) . . ?
C24 N17 N18 119.4(3) . . ?
C24 N17 C23 105.6(3) . . ?
C43 N28 N27 115.1(3) . . ?
C32 N20 N25 131.6(3) . . ?
C33 N20 N25 123.2(3) . . ?
C33 N20 C32 105.1(3) . . ?
C13 N8 Fe1 172.6(3) . . ?
C1 N13 N14 133.8(4) . . ?
C1 N13 C2 105.5(3) . . ?
C2 N13 N14 120.6(3) . . ?
C41 N26 N9 106.8(3) . . ?
N10 C15 N15 109.6(3) . . ?
N8 C13 S4 178.5(4) . . ?
C25 N18 N17 118.0(3) . . ?
N4 C14 N15 110.8(3) . . ?
C34 N25 N20 114.4(3) . . ?
N1 C10 S1 178.3(3) . . ?
N3 C32 N20 109.5(4) . . ?
C22 C17 C16 121.6(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 C22 118.1(3) . . ?
C9 C8 Cl2 119.1(5) . . ?
C7 C8 Cl2 120.6(4) . . ?
C7 C8 C9 120.4(6) . . ?
C33 N19 N3 105.7(3) . . ?
N16 C16 C17 118.5(3) . . ?
N5 C23 N17 109.4(3) . . ?
C3 N14 N13 117.3(4) . . ?
C45 C46 Cl9 120.0(3) . . ?
C47 C46 Cl9 119.8(4) . . ?
C47 C46 C45 120.2(4) . . ?
C18 C19 Cl3 119.5(3) . . ?
C20 C19 Cl3 118.9(3) . . ?
C20 C19 C18 121.6(4) . . ?
C17 C22 Cl4 120.5(3) . . ?
C21 C22 Cl4 118.2(3) . . ?
C21 C22 C17 121.3(4) . . ?
N9 C42 N27 110.1(3) . . ?
C19 C18 C17 119.7(4) . . ?
C20 C21 C22 119.5(4) . . ?
N11 C24 N17 110.3(3) . . ?
N28 C43 C45 119.7(4) . . ?
C19 C20 C21 119.8(4) . . ?
C49 C44 C45 120.2(4) . . ?
C46 C45 C43 120.7(4) . . ?
C44 C45 C46 118.8(4) . . ?
C44 C45 C43 120.5(4) . . ?
C44 C49 Cl10 119.6(4) . . ?
C44 C49 C48 120.6(5) . . ?
C48 C49 Cl10 119.8(3) . . ?
N7 C12 S3 178.4(4) . . ?
N26 C41 N27 110.5(4) . . ?
N6 C1 N13 110.0(3) . . ?
N2 C11 S2 179.0(4) . . ?
N12 C2 N13 110.3(3) . . ?
C27 C26 C25 123.0(4) . . ?
C31 C26 C25 118.5(4) . . ?
C31 C26 C27 118.4(4) . . ?
C47 C48 C49 119.8(4) . . ?
C48 C47 C46 120.4(5) . . ?
C40 C39 Cl7 118.3(5) . . ?
C38 C39 Cl7 120.1(4) . . ?
C38 C39 C40 121.5(5) . . ?
C37 C36 Cl8 117.8(5) . . ?
C37 C36 C35 120.9(6) . . ?
C35 C36 Cl8 121.2(4) . . ?
C35 C40 C39 118.2(5) . . ?
N18 C25 C26 117.2(4) . . ?
C4 C5 Cl1 121.9(4) . . ?
C4 C5 C6 121.9(5) . . ?
C6 C5 Cl1 116.3(5) . . ?
C38 C37 C36 119.8(6) . . ?
C26 C27 Cl5 120.3(4) . . ?
C28 C27 Cl5 118.0(4) . . ?
C28 C27 C26 121.6(5) . . ?
N25 C34 C35 119.3(4) . . ?
C36 C35 C34 120.4(5) . . ?
C40 C35 C36 119.7(4) . . ?
C40 C35 C34 119.9(4) . . ?
C8 C9 C4 118.4(6) . . ?
C37 C38 C39 119.9(5) . . ?
N19 C33 N20 111.5(4) . . ?
C31 C30 Cl6 118.8(4) . . ?
C31 C30 C29 120.6(6) . . ?
C29 C30 Cl6 120.6(4) . . ?
N14 C3 C4 119.1(5) . . ?
C30 C31 C26 120.2(5) . . ?
C5 C4 C9 119.9(4) . . ?
C5 C4 C3 121.7(5) . . ?
C9 C4 C3 118.3(5) . . ?
C7 C6 C5 117.8(6) . . ?
C29 C28 C27 119.2(5) . . ?
C28 C29 C30 119.9(5) . . ?
C6 C7 C8 121.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1059254'
_audit_update_record             
;
2015-05-13 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_audit_creation_date             2015-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C49 H30 Cl10 Fe2 N24 S4, H2 O'
_chemical_formula_sum            'C49 H32 Cl10 Fe2 N24 O S4'
_chemical_formula_weight         1567.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.2288(3)
_cell_length_b                   13.7545(4)
_cell_length_c                   21.2048(6)
_cell_angle_alpha                105.680(3)
_cell_angle_beta                 94.481(2)
_cell_angle_gamma                105.261(2)
_cell_volume                     3269.78(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11465
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.0760
_cell_measurement_theta_min      3.5650
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32526
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145   57.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145  -57.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145   38.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -64.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145  -38.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145   57.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        8.9145  -57.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega  -15.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.6957  -99.0000  -30.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0202882000
_diffrn_orient_matrix_UB_12      -0.0115797000
_diffrn_orient_matrix_UB_13      -0.0342574000
_diffrn_orient_matrix_UB_21      0.0449826000
_diffrn_orient_matrix_UB_22      0.0436602000
_diffrn_orient_matrix_UB_23      -0.0014719000
_diffrn_orient_matrix_UB_31      0.0357143000
_diffrn_orient_matrix_UB_32      -0.0332346000
_diffrn_orient_matrix_UB_33      -0.0079582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10192
_reflns_number_total             12566
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12566
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0667P)²+8.1342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1421
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1C = O1-H1G
 0.84 with sigma of 0.02
 H1G-H1C
 1.46 with sigma of 0.02
3. Rigid bond restraints
 N2, Fe2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, Fe2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Fe2 \\sim N3: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
N2 \\sim Fe2: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C2(H2), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C1(H1), C3(H3),
 C2AA(H2AA), C4AA(H4AA), C9(H9), C6(H6), C17(H17), C18(H18), C19(H19), C1A(H1A),
  C1B(H1B), C1D(H1D), C1E(H1E), C1F(H1F), C7(H7), C1I(H1I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 1.08206(4) 0.17712(4) 0.70109(2) 0.01429(12) Uani 1 d . . . .
Fe2 Fe 0.90915(4) 0.33335(4) 0.79623(2) 0.02096(13) Uani 1 d . . . U
S3 S 1.08120(8) 0.14647(7) 0.47294(4) 0.02137(19) Uani 1 d . . . .
Cl4 Cl 0.19052(7) -0.15147(8) 0.49901(5) 0.0285(2) Uani 1 d . . . .
Cl5 Cl 0.64225(8) -0.24549(9) 0.42597(5) 0.0416(3) Uani 1 d . . . .
Cl6 Cl 0.92133(9) -0.52027(8) 0.60186(5) 0.0379(2) Uani 1 d . . . .
S7 S 1.48228(8) 0.22415(9) 0.74580(5) 0.0357(2) Uani 1 d . . . .
Cl1 Cl 1.24965(10) 0.89078(8) 0.80252(6) 0.0411(3) Uani 1 d . . . .
Cl9 Cl 1.41176(11) -0.42478(11) 0.52762(7) 0.0533(3) Uani 1 d . . . .
Cl10 Cl 0.37737(13) 0.47767(13) 0.84459(6) 0.0636(4) Uani 1 d . . . .
S1 S 1.09368(13) 0.66693(10) 0.95535(8) 0.0630(4) Uani 1 d . . . .
Cl12 Cl 0.27352(14) 0.38992(10) 1.10979(8) 0.0685(4) Uani 1 d . . . .
Cl13 Cl 0.95186(13) 0.10569(11) 1.10033(6) 0.0577(3) Uani 1 d . . . .
Cl2 Cl 1.66029(11) 0.80241(11) 0.66468(8) 0.0574(3) Uani 1 d . . . .
S2 S 0.72660(12) 0.55202(11) 0.71571(7) 0.0521(3) Uani 1 d . . . .
Cl16 Cl 1.44938(14) 0.07518(13) 1.09207(8) 0.0699(4) Uani 1 d . . . .
N5 N 0.8471(2) 0.2006(2) 0.71542(13) 0.0167(6) Uani 1 d . . . .
N11 N 1.1091(2) 0.3291(2) 0.71605(13) 0.0182(6) Uani 1 d . . . .
N12 N 0.9142(2) 0.1455(2) 0.68030(13) 0.0151(6) Uani 1 d . . . .
N4N N 0.7362(2) 0.0695(2) 0.63471(14) 0.0166(6) Uani 1 d . . . .
N10 N 1.0634(2) 0.0260(2) 0.68897(13) 0.0162(6) Uani 1 d . . . .
N6N N 1.0875(2) -0.1297(2) 0.66194(14) 0.0180(6) Uani 1 d . . . .
N4 N 1.0076(2) 0.2522(2) 0.83290(14) 0.0204(6) Uani 1 d . . . .
N8 N 1.0737(2) 0.1987(2) 0.79576(14) 0.0172(6) Uani 1 d . . . .
N9 N 1.2478(2) 0.2017(2) 0.72065(14) 0.0186(6) Uani 1 d . . . .
N10T N 0.6312(2) 0.0070(2) 0.59587(14) 0.0193(6) Uani 1 d . . . .
N7 N 1.0891(2) 0.1576(2) 0.60712(14) 0.0179(6) Uani 1 d . . . .
N12T N 1.1412(2) -0.2067(2) 0.63671(14) 0.0201(6) Uani 1 d . . . .
N0AA N 0.9792(3) -0.0399(2) 0.71143(16) 0.0249(7) Uani 1 d . . . .
N6 N 1.0452(2) 0.3893(2) 0.75006(14) 0.0213(6) Uani 1 d . . . .
N13 N 1.1905(3) 0.4930(2) 0.72410(15) 0.0249(7) Uani 1 d . . . .
C16 C 0.8461(3) 0.0672(3) 0.63179(16) 0.0158(6) Uani 1 d . . . .
H16 H 0.8691 0.0179 0.6005 0.019 Uiso 1 calc . . R .
N17 N 1.0990(3) 0.1884(2) 0.89592(15) 0.0245(7) Uani 1 d . . . .
N3 N 0.7764(3) 0.2772(2) 0.84380(17) 0.0286(7) Uani 1 d . . . U
N14 N 1.2784(3) 0.5765(3) 0.71780(17) 0.0340(8) Uani 1 d . . . .
C20 C 1.0852(3) 0.1517(2) 0.55147(16) 0.0153(7) Uani 1 d . . . .
N21 N 0.6382(3) 0.2776(3) 0.90183(18) 0.0344(8) Uani 1 d . . . .
N22 N 1.1472(3) 0.1574(3) 0.94571(16) 0.0320(8) Uani 1 d . . . .
N1 N 0.8139(3) 0.4076(3) 0.75596(16) 0.0315(7) Uani 1 d . . . .
C25 C 0.3183(3) -0.1790(3) 0.48092(18) 0.0239(8) Uani 1 d . . . .
N2 N 0.9761(3) 0.4629(3) 0.87568(18) 0.0312(7) Uani 1 d . . . U
C27 C 1.1272(3) -0.0296(3) 0.66022(16) 0.0179(7) Uani 1 d . . . .
H27 H 1.1906 -0.0039 0.6414 0.022 Uiso 1 calc . . R .
C28 C 0.5225(3) -0.1381(3) 0.50596(17) 0.0203(7) Uani 1 d . . . .
C29 C 1.3442(3) 0.2103(3) 0.73081(17) 0.0208(7) Uani 1 d . . . .
C2 C 1.1953(3) 0.3929(3) 0.70117(17) 0.0222(7) Uani 1 d . . . .
H2 H 1.2514 0.3726 0.6783 0.027 Uiso 1 calc . . R .
C31 C 0.3141(3) -0.2590(3) 0.42425(18) 0.0256(8) Uani 1 d . . . .
H31 H 0.2442 -0.2987 0.3972 0.031 Uiso 1 calc . . R .
C32 C 0.4195(3) -0.1192(3) 0.52202(17) 0.0219(7) Uani 1 d . . . .
H32 H 0.4198 -0.0665 0.5603 0.026 Uiso 1 calc . . R .
C33 C 0.7417(3) 0.1542(3) 0.68703(17) 0.0195(7) Uani 1 d . . . .
H33 H 0.6790 0.1757 0.7005 0.023 Uiso 1 calc . . R .
C34 C 1.1287(3) 0.1624(3) 0.83473(17) 0.0226(7) Uani 1 d . . . .
H34 H 1.1804 0.1244 0.8224 0.027 Uiso 1 calc . . R .
C35 C 0.5178(3) -0.2189(3) 0.44873(19) 0.0257(8) Uani 1 d . . . .
C36 C 0.4145(3) -0.2793(3) 0.40811(19) 0.0279(8) Uani 1 d . . . .
H36 H 0.4130 -0.3332 0.3702 0.033 Uiso 1 calc . . R .
C37 C 1.0750(3) -0.3008(3) 0.61717(17) 0.0225(7) Uani 1 d . . . .
H37 H 0.9974 -0.3143 0.6205 0.027 Uiso 1 calc . . R .
C38 C 1.0567(4) -0.4932(3) 0.57876(18) 0.0279(8) Uani 1 d . . . .
C39 C 0.6324(3) -0.0715(3) 0.54824(17) 0.0217(7) Uani 1 d . . . .
H39 H 0.7008 -0.0866 0.5403 0.026 Uiso 1 calc . . R .
N40 N 0.7567(3) 0.1884(3) 0.8646(3) 0.0571(12) Uani 1 d . . . .
C41 C 1.1217(3) -0.3882(3) 0.58936(17) 0.0234(8) Uani 1 d . . . .
C42 C 1.2313(3) -0.3680(3) 0.57245(18) 0.0258(8) Uani 1 d . . . .
H42 H 1.2756 -0.2989 0.5787 0.031 Uiso 1 calc . . R .
C43 C 1.0235(3) 0.2451(3) 0.89289(17) 0.0259(8) Uani 1 d . . . .
H43 H 0.9890 0.2740 0.9279 0.031 Uiso 1 calc . . R .
C44 C 1.2079(4) -0.5544(3) 0.5357(2) 0.0399(11) Uani 1 d . . . .
H44 H 1.2373 -0.6097 0.5174 0.048 Uiso 1 calc . . R .
C45 C 0.9954(3) -0.1323(3) 0.69437(19) 0.0262(8) Uani 1 d . . . .
H45 H 0.9507 -0.1919 0.7030 0.031 Uiso 1 calc . . R .
C1 C 1.0951(3) 0.4873(3) 0.75370(19) 0.0262(8) Uani 1 d . . . .
H1 H 1.0695 0.5445 0.7735 0.031 Uiso 1 calc . . R .
N16 N 0.5492(3) 0.3000(3) 0.9353(2) 0.0421(9) Uani 1 d . . . .
C10 C 1.0222(4) 0.5477(4) 0.9091(2) 0.0341(9) Uani 1 d . . . .
C3 C 1.2726(4) 0.6683(3) 0.7432(2) 0.0363(9) Uani 1 d . . . .
H3 H 1.2115 0.6793 0.7648 0.044 Uiso 1 calc . . R .
C2AA C 1.0998(4) -0.5756(3) 0.5517(2) 0.0359(10) Uani 1 d . . . .
H2AA H 1.0556 -0.6451 0.5444 0.043 Uiso 1 calc . . R .
C3AA C 1.2737(4) -0.4508(3) 0.5465(2) 0.0333(9) Uani 1 d . . . .
C4AA C 0.7038(4) 0.3276(3) 0.8657(2) 0.0338(9) Uani 1 d . . . .
H4AA H 0.6985 0.3894 0.8575 0.041 Uiso 1 calc . . R .
C5 C 1.3589(4) 0.8610(4) 0.7604(2) 0.0397(10) Uani 1 d . . . .
C5AA C 1.0888(5) 0.0962(4) 1.0970(2) 0.0473(12) Uani 1 d . . . .
C11 C 0.7777(4) 0.4669(3) 0.7393(2) 0.0344(9) Uani 1 d . . . .
C8 C 1.5416(4) 0.8244(4) 0.7000(2) 0.0463(12) Uani 1 d . . . .
C6AA C 0.3442(4) 0.4441(4) 0.9160(3) 0.0518(13) Uani 1 d . . . .
C9 C 1.4582(4) 0.7407(4) 0.7071(2) 0.0435(11) Uani 1 d . . . .
H9 H 1.4636 0.6724 0.6916 0.052 Uiso 1 calc . . R .
C4 C 1.3649(4) 0.7586(3) 0.7379(2) 0.0351(9) Uani 1 d . . . .
C14 C 1.1476(4) 0.1211(3) 1.0466(2) 0.0392(10) Uani 1 d . . . .
C6 C 1.4420(4) 0.9453(4) 0.7508(2) 0.0444(11) Uani 1 d . . . .
H6 H 1.4360 1.0136 0.7647 0.053 Uiso 1 calc . . R .
C17 C 1.0961(4) 0.1558(3) 0.9950(2) 0.0376(10) Uani 1 d . . . .
H17 H 1.0292 0.1756 0.9985 0.045 Uiso 1 calc . . R .
C0AA C 0.4074(4) 0.3905(4) 0.9443(2) 0.0432(11) Uani 1 d . . . .
C18 C 0.4995(4) 0.3580(3) 0.9127(2) 0.0388(10) Uani 1 d . . . .
H18 H 0.5219 0.3792 0.8764 0.047 Uiso 1 calc . . R .
C19 C 1.2580(5) 0.1127(4) 1.0456(2) 0.0459(12) Uani 1 d . . . .
H19 H 1.2978 0.1279 1.0122 0.055 Uiso 1 calc . . R .
C1A C 0.2574(4) 0.4749(4) 0.9451(3) 0.0573(15) Uani 1 d . . . .
H1A H 0.2154 0.5094 0.9255 0.069 Uiso 1 calc . . R .
C1B C 0.6735(4) 0.1913(4) 0.8996(3) 0.0588(15) Uani 1 d . . . .
H1B H 0.6427 0.1410 0.9203 0.071 Uiso 1 calc . . R .
C1C C 1.3093(5) 0.0818(4) 1.0941(3) 0.0513(12) Uani 1 d . . . .
C1D C 1.1398(6) 0.0624(4) 1.1450(2) 0.0532(14) Uani 1 d . . . .
H1D H 1.0999 0.0449 1.1779 0.064 Uiso 1 calc . . R .
C1E C 0.3841(4) 0.3721(4) 1.0041(3) 0.0472(12) Uani 1 d . . . .
H1E H 0.4259 0.3378 1.0241 0.057 Uiso 1 calc . . R .
C1F C 1.2499(6) 0.0554(4) 1.1431(2) 0.0579(15) Uani 1 d . . . .
H1F H 1.2845 0.0329 1.1748 0.070 Uiso 1 calc . . R .
C1G C 0.2971(5) 0.4061(4) 1.0332(3) 0.0573(15) Uani 1 d . . . .
C7 C 1.5321(4) 0.9256(4) 0.7207(2) 0.0475(12) Uani 1 d . . . .
H7 H 1.5877 0.9812 0.7141 0.057 Uiso 1 calc . . R .
C1I C 0.2325(4) 0.4547(4) 1.0033(3) 0.0593(16) Uani 1 d . . . .
H1I H 0.1723 0.4737 1.0224 0.071 Uiso 1 calc . . R .
O1 O 0.9974(3) 0.6817(3) 0.7681(2) 0.0567(9) Uani 1 d . . D .
H1C H 0.9199(18) 0.656(5) 0.759(3) 0.085 Uiso 1 d . . DR .
H1G H 1.017(4) 0.717(5) 0.8105(13) 0.085 Uiso 1 d . . DR .


_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 N11 1.960(3) . ?
Fe1 N12 1.970(3) . ?
Fe1 N10 1.972(3) . ?
Fe1 N8 1.963(3) . ?
Fe1 N9 1.956(3) . ?
Fe1 N7 1.949(3) . ?
Fe2 N5 2.055(3) . ?
Fe2 N4 2.081(3) . ?
Fe2 N6 2.075(3) . ?
Fe2 N3 2.066(3) . ?
Fe2 N1 2.017(4) . ?
Fe2 N2 2.019(4) . ?
S3 C20 1.644(3) . ?
Cl4 C25 1.749(4) . ?
Cl5 C35 1.730(4) . ?
Cl6 C38 1.738(4) . ?
S7 C29 1.643(4) . ?
Cl1 C5 1.740(5) . ?
Cl9 C3AA 1.733(4) . ?
Cl10 C6AA 1.746(6) . ?
S1 C10 1.630(5) . ?
Cl12 C1G 1.734(6) . ?
Cl13 C5AA 1.719(6) . ?
Cl2 C8 1.743(5) . ?
S2 C11 1.632(5) . ?
Cl16 C1C 1.743(6) . ?
N5 N12 1.385(4) . ?
N5 C33 1.292(4) . ?
N11 N6 1.386(4) . ?
N11 C2 1.301(5) . ?
N12 C16 1.307(4) . ?
N4N N10T 1.392(4) . ?
N4N C16 1.359(4) . ?
N4N C33 1.357(4) . ?
N10 N0AA 1.389(4) . ?
N10 C27 1.305(4) . ?
N6N N12T 1.398(4) . ?
N6N C27 1.346(4) . ?
N6N C45 1.362(5) . ?
N4 N8 1.384(4) . ?
N4 C43 1.305(5) . ?
N8 C34 1.304(5) . ?
N9 C29 1.151(4) . ?
N10T C39 1.268(5) . ?
N7 C20 1.157(4) . ?
N12T C37 1.268(5) . ?
N0AA C45 1.298(5) . ?
N6 C1 1.303(5) . ?
N13 N14 1.396(4) . ?
N13 C2 1.350(5) . ?
N13 C1 1.362(5) . ?
N17 N22 1.387(4) . ?
N17 C34 1.355(5) . ?
N17 C43 1.364(5) . ?
N3 N40 1.377(5) . ?
N3 C4AA 1.304(5) . ?
N14 C3 1.255(5) . ?
N21 N16 1.401(5) . ?
N21 C4AA 1.340(6) . ?
N21 C1B 1.356(6) . ?
N22 C17 1.261(5) . ?
N1 C11 1.144(5) . ?
C25 C31 1.379(5) . ?
C25 C32 1.369(5) . ?
N2 C10 1.152(5) . ?
C28 C32 1.401(5) . ?
C28 C35 1.392(5) . ?
C28 C39 1.473(5) . ?
C31 C36 1.378(5) . ?
C35 C36 1.385(5) . ?
C37 C41 1.465(5) . ?
C38 C41 1.400(5) . ?
C38 C2AA 1.379(6) . ?
N40 C1B 1.308(7) . ?
C41 C42 1.391(5) . ?
C42 C3AA 1.373(5) . ?
C44 C2AA 1.367(7) . ?
C44 C3AA 1.385(6) . ?
N16 C18 1.285(6) . ?
C3 C4 1.478(6) . ?
C5 C4 1.383(6) . ?
C5 C6 1.399(6) . ?
C5AA C14 1.403(6) . ?
C5AA C1D 1.395(7) . ?
C8 C9 1.374(7) . ?
C8 C7 1.382(7) . ?
C6AA C0AA 1.403(7) . ?
C6AA C1A 1.373(7) . ?
C9 C4 1.402(7) . ?
C14 C17 1.468(6) . ?
C14 C19 1.386(7) . ?
C6 C7 1.367(7) . ?
C0AA C18 1.462(6) . ?
C0AA C1E 1.394(7) . ?
C19 C1C 1.380(7) . ?
C1A C1I 1.374(9) . ?
C1C C1F 1.386(8) . ?
C1D C1F 1.377(8) . ?
C1E C1G 1.394(7) . ?
C1G C1I 1.379(9) . ?

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
N11 Fe1 N12 93.14(11) . . ?
N11 Fe1 N10 176.79(11) . . ?
N11 Fe1 N8 89.32(11) . . ?
N12 Fe1 N10 89.87(11) . . ?
N8 Fe1 N12 90.97(11) . . ?
N8 Fe1 N10 89.50(11) . . ?
N9 Fe1 N11 89.40(12) . . ?
N9 Fe1 N12 177.45(11) . . ?
N9 Fe1 N10 87.60(11) . . ?
N9 Fe1 N8 89.33(11) . . ?
N7 Fe1 N11 89.88(12) . . ?
N7 Fe1 N12 88.52(11) . . ?
N7 Fe1 N10 91.33(11) . . ?
N7 Fe1 N8 179.03(12) . . ?
N7 Fe1 N9 91.22(11) . . ?
N5 Fe2 N4 87.02(11) . . ?
N5 Fe2 N6 89.98(11) . . ?
N5 Fe2 N3 90.51(12) . . ?
N6 Fe2 N4 87.87(11) . . ?
N3 Fe2 N4 90.91(12) . . ?
N3 Fe2 N6 178.66(12) . . ?
N1 Fe2 N5 90.39(12) . . ?
N1 Fe2 N4 177.09(12) . . ?
N1 Fe2 N6 90.80(13) . . ?
N1 Fe2 N3 90.45(13) . . ?
N1 Fe2 N2 91.32(13) . . ?
N2 Fe2 N5 177.78(12) . . ?
N2 Fe2 N4 91.23(12) . . ?
N2 Fe2 N6 88.59(13) . . ?
N2 Fe2 N3 90.88(13) . . ?
N12 N5 Fe2 124.9(2) . . ?
C33 N5 Fe2 127.8(2) . . ?
C33 N5 N12 107.3(3) . . ?
N6 N11 Fe1 125.6(2) . . ?
C2 N11 Fe1 126.3(2) . . ?
C2 N11 N6 107.8(3) . . ?
N5 N12 Fe1 126.2(2) . . ?
C16 N12 Fe1 125.9(2) . . ?
C16 N12 N5 107.9(3) . . ?
C16 N4N N10T 133.2(3) . . ?
C33 N4N N10T 120.6(3) . . ?
C33 N4N C16 106.2(3) . . ?
N0AA N10 Fe1 125.0(2) . . ?
C27 N10 Fe1 127.3(2) . . ?
C27 N10 N0AA 107.7(3) . . ?
C27 N6N N12T 122.6(3) . . ?
C27 N6N C45 105.6(3) . . ?
C45 N6N N12T 131.7(3) . . ?
N8 N4 Fe2 123.6(2) . . ?
C43 N4 Fe2 128.6(2) . . ?
C43 N4 N8 107.7(3) . . ?
N4 N8 Fe1 127.0(2) . . ?
C34 N8 Fe1 125.4(2) . . ?
C34 N8 N4 107.6(3) . . ?
C29 N9 Fe1 176.3(3) . . ?
C39 N10T N4N 117.1(3) . . ?
C20 N7 Fe1 173.0(3) . . ?
C37 N12T N6N 114.7(3) . . ?
C45 N0AA N10 106.7(3) . . ?
N11 N6 Fe2 125.2(2) . . ?
C1 N6 Fe2 127.3(2) . . ?
C1 N6 N11 107.1(3) . . ?
C2 N13 N14 119.9(3) . . ?
C2 N13 C1 106.1(3) . . ?
C1 N13 N14 133.8(3) . . ?
N12 C16 N4N 108.7(3) . . ?
C34 N17 N22 119.4(3) . . ?
C34 N17 C43 106.3(3) . . ?
C43 N17 N22 134.3(3) . . ?
N40 N3 Fe2 126.9(3) . . ?
C4AA N3 Fe2 124.5(3) . . ?
C4AA N3 N40 108.2(4) . . ?
C3 N14 N13 117.1(4) . . ?
N7 C20 S3 178.6(3) . . ?
C4AA N21 N16 131.8(4) . . ?
C4AA N21 C1B 105.0(4) . . ?
C1B N21 N16 123.2(4) . . ?
C17 N22 N17 117.5(4) . . ?
C11 N1 Fe2 166.5(3) . . ?
C31 C25 Cl4 118.5(3) . . ?
C32 C25 Cl4 119.5(3) . . ?
C32 C25 C31 122.0(3) . . ?
C10 N2 Fe2 163.3(3) . . ?
N10 C27 N6N 109.7(3) . . ?
C32 C28 C39 120.1(3) . . ?
C35 C28 C32 118.3(3) . . ?
C35 C28 C39 121.6(3) . . ?
N9 C29 S7 179.3(4) . . ?
N11 C2 N13 109.5(3) . . ?
C36 C31 C25 119.3(3) . . ?
C25 C32 C28 119.5(3) . . ?
N5 C33 N4N 109.9(3) . . ?
N8 C34 N17 109.4(3) . . ?
C28 C35 Cl5 120.5(3) . . ?
C36 C35 Cl5 118.1(3) . . ?
C36 C35 C28 121.4(3) . . ?
C31 C36 C35 119.6(3) . . ?
N12T C37 C41 119.6(3) . . ?
C41 C38 Cl6 119.7(3) . . ?
C2AA C38 Cl6 119.3(3) . . ?
C2AA C38 C41 120.9(4) . . ?
N10T C39 C28 118.1(3) . . ?
C1B N40 N3 105.7(4) . . ?
C38 C41 C37 120.8(3) . . ?
C42 C41 C37 120.4(3) . . ?
C42 C41 C38 118.8(3) . . ?
C3AA C42 C41 119.6(4) . . ?
N4 C43 N17 108.9(3) . . ?
C2AA C44 C3AA 120.2(4) . . ?
N0AA C45 N6N 110.2(3) . . ?
N6 C1 N13 109.5(3) . . ?
C18 N16 N21 113.8(4) . . ?
N2 C10 S1 177.1(4) . . ?
N14 C3 C4 118.5(4) . . ?
C44 C2AA C38 119.5(4) . . ?
C42 C3AA Cl9 119.3(3) . . ?
C42 C3AA C44 120.9(4) . . ?
C44 C3AA Cl9 119.9(3) . . ?
N3 C4AA N21 110.1(4) . . ?
C4 C5 Cl1 121.8(3) . . ?
C4 C5 C6 121.0(4) . . ?
C6 C5 Cl1 117.2(4) . . ?
C14 C5AA Cl13 120.4(4) . . ?
C1D C5AA Cl13 118.9(4) . . ?
C1D C5AA C14 120.7(5) . . ?
N1 C11 S2 179.7(4) . . ?
C9 C8 Cl2 119.6(4) . . ?
C9 C8 C7 120.5(5) . . ?
C7 C8 Cl2 119.9(4) . . ?
C0AA C6AA Cl10 120.8(4) . . ?
C1A C6AA Cl10 118.3(4) . . ?
C1A C6AA C0AA 120.9(6) . . ?
C8 C9 C4 119.8(5) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 C9 118.8(4) . . ?
C9 C4 C3 119.9(4) . . ?
C5AA C14 C17 122.1(5) . . ?
C19 C14 C5AA 118.8(4) . . ?
C19 C14 C17 119.1(4) . . ?
C7 C6 C5 118.9(5) . . ?
N22 C17 C14 116.6(4) . . ?
C6AA C0AA C18 120.3(5) . . ?
C1E C0AA C6AA 119.2(4) . . ?
C1E C0AA C18 120.5(5) . . ?
N16 C18 C0AA 119.7(5) . . ?
C1C C19 C14 120.4(5) . . ?
C6AA C1A C1I 120.1(6) . . ?
N40 C1B N21 111.0(5) . . ?
C19 C1C Cl16 118.8(4) . . ?
C19 C1C C1F 120.6(5) . . ?
C1F C1C Cl16 120.6(4) . . ?
C1F C1D C5AA 119.3(5) . . ?
C1G C1E C0AA 118.7(5) . . ?
C1D C1F C1C 120.3(5) . . ?
C1E C1G Cl12 118.7(5) . . ?
C1I C1G Cl12 119.9(4) . . ?
C1I C1G C1E 121.3(6) . . ?
C6 C7 C8 120.9(4) . . ?
C1A C1I C1G 119.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
