# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1451286'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C26 H21 N Ni O S4), 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H46 Cl4 N2 Ni2 O2 S8'
_chemical_formula_weight         1270.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   14.2635(17)
_cell_length_b                   14.4664(16)
_cell_length_c                   15.3841(18)
_cell_angle_alpha                103.3000(10)
_cell_angle_beta                 113.8700(10)
_cell_angle_gamma                97.769(2)
_cell_volume                     2730.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7410
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35373
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9533
	          2theta: -15.0921
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9533
	          2theta: -15.0921
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9533
	          2theta: -15.0921
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.062298
_diffrn_orient_matrix_UB_12      -0.047250
_diffrn_orient_matrix_UB_13      -0.013347
_diffrn_orient_matrix_UB_21      -0.044853
_diffrn_orient_matrix_UB_22      0.039558
_diffrn_orient_matrix_UB_23      -0.042710
_diffrn_orient_matrix_UB_31      -0.003703
_diffrn_orient_matrix_UB_32      -0.032960
_diffrn_orient_matrix_UB_33      -0.067129
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11437
_reflns_number_total             12351
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+1.1295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0639
_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, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C19(H19a,H19b), C20(H20a,H20b), C39(H39a,H39b), C45(H45a,
 H45b), C46(H46a,H46b), C53(H53a,H53b), C54(H54a,H54b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41),
 C43(H43), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni1 Ni 0.515201(13) 0.629242(12) 0.042297(12) 0.01423(4) Uani 1 d . . .
Ni2 Ni 0.359901(13) 0.949625(12) 0.412987(12) 0.01283(4) Uani 1 d . . .
S1 S 0.56338(3) 0.67423(2) -0.07716(2) 0.01645(7) Uani 1 d . . .
S2 S 0.40040(3) 0.73560(2) 0.01587(3) 0.01856(7) Uani 1 d . . .
S3 S 0.62661(3) 0.51842(2) 0.06923(2) 0.01628(7) Uani 1 d . . .
S4 S 0.49887(3) 0.61800(2) 0.18664(2) 0.01705(7) Uani 1 d . . .
S5 S 0.33943(3) 0.84822(2) 0.50786(2) 0.01503(6) Uani 1 d . . .
S6 S 0.52434(2) 0.90781(2) 0.43876(2) 0.01377(6) Uani 1 d . . .
S7 S 0.20419(3) 0.99926(3) 0.40075(2) 0.01727(7) Uani 1 d . . .
S8 S 0.35217(3) 1.01625(2) 0.28384(2) 0.01494(7) Uani 1 d . . .
O1 O 0.85607(8) 1.01738(7) 0.31863(8) 0.0230(2) Uani 1 d . . .
O2 O 0.14310(8) 0.54932(7) 0.07401(7) 0.01901(19) Uani 1 d . . .
N1 N 0.64011(9) 0.75006(8) 0.14348(8) 0.0161(2) Uani 1 d . . .
N2 N 0.27584(8) 0.82064(8) 0.29190(8) 0.0143(2) Uani 1 d . . .
C1 C 0.50212(11) 0.77165(10) -0.09906(10) 0.0182(3) Uani 1 d . . .
C2 C 0.51947(12) 0.81878(12) -0.16304(11) 0.0249(3) Uani 1 d . . .
H2 H 0.5642 0.7995 -0.1919 0.030 Uiso 1 calc . . R
C3 C 0.47177(14) 0.89336(14) -0.18462(14) 0.0343(4) Uani 1 d . . .
H3 H 0.4833 0.9251 -0.2284 0.041 Uiso 1 calc . . R
C4 C 0.40670(14) 0.92128(14) -0.14141(15) 0.0352(4) Uani 1 d . . .
H4 H 0.3747 0.9732 -0.1548 0.042 Uiso 1 calc . . R
C5 C 0.38843(12) 0.87396(12) -0.07930(13) 0.0266(3) Uani 1 d . . .
H5 H 0.3437 0.8940 -0.0508 0.032 Uiso 1 calc . . R
C6 C 0.43423(11) 0.79668(10) -0.05696(10) 0.0187(3) Uani 1 d . . .
C7 C 0.64400(10) 0.50798(10) 0.18623(10) 0.0181(3) Uani 1 d . . .
C8 C 0.70554(11) 0.44611(11) 0.22621(12) 0.0237(3) Uani 1 d . . .
H8 H 0.7394 0.4134 0.1912 0.028 Uiso 1 calc . . R
C9 C 0.71747(13) 0.43226(11) 0.31594(12) 0.0281(3) Uani 1 d . . .
H9 H 0.7576 0.3886 0.3406 0.034 Uiso 1 calc . . R
C10 C 0.67146(13) 0.48147(11) 0.37041(12) 0.0279(3) Uani 1 d . . .
H10 H 0.6830 0.4741 0.4335 0.033 Uiso 1 calc . . R
C11 C 0.60868(12) 0.54125(10) 0.33170(11) 0.0228(3) Uani 1 d . . .
H11 H 0.5754 0.5738 0.3675 0.027 Uiso 1 calc . . R
C12 C 0.59414(11) 0.55372(10) 0.23980(10) 0.0180(3) Uani 1 d . . .
C13 C 0.69856(10) 0.74065(10) 0.01467(10) 0.0181(3) Uani 1 d . . .
H13A H 0.7432 0.6935 0.0244 0.022 Uiso 1 calc . . R
H13B H 0.7269 0.7881 -0.0115 0.022 Uiso 1 calc . . R
C14 C 0.70600(10) 0.79509(10) 0.11410(10) 0.0162(2) Uani 1 d . . .
C15 C 0.77772(11) 0.88444(10) 0.17214(10) 0.0180(3) Uani 1 d . . .
H15 H 0.8216 0.9154 0.1488 0.022 Uiso 1 calc . . R
C16 C 0.78491(11) 0.92898(10) 0.26642(10) 0.0186(3) Uani 1 d . . .
C17 C 0.71919(11) 0.88196(10) 0.29847(10) 0.0193(3) Uani 1 d . . .
H17 H 0.7236 0.9098 0.3627 0.023 Uiso 1 calc . . R
C18 C 0.64676(11) 0.79294(10) 0.23334(10) 0.0174(3) Uani 1 d . . .
C19 C 0.56736(12) 0.74489(10) 0.26144(11) 0.0213(3) Uani 1 d . . .
H19A H 0.5139 0.7833 0.2556 0.026 Uiso 1 calc . . R
H19B H 0.6046 0.7480 0.3325 0.026 Uiso 1 calc . . R
C20 C 0.85873(14) 1.06920(11) 0.41183(12) 0.0280(3) Uani 1 d . . .
H20A H 0.8831 1.0327 0.4604 0.034 Uiso 1 calc . . R
H20B H 0.7869 1.0755 0.4009 0.034 Uiso 1 calc . . R
C21 C 0.93336(12) 1.16875(11) 0.45148(11) 0.0228(3) Uani 1 d . . .
C22 C 1.04254(14) 1.18112(14) 0.49767(14) 0.0381(4) Uani 1 d . . .
H22 H 1.0708 1.1255 0.5014 0.046 Uiso 1 calc . . R
C23 C 1.11035(16) 1.27499(17) 0.53847(16) 0.0494(5) Uani 1 d . . .
H23 H 1.1850 1.2835 0.5698 0.059 Uiso 1 calc . . R
C24 C 1.06938(17) 1.35587(14) 0.53357(15) 0.0456(5) Uani 1 d . . .
H24 H 1.1158 1.4200 0.5629 0.055 Uiso 1 calc . . R
C25 C 0.96199(17) 1.34368(13) 0.48649(15) 0.0404(4) Uani 1 d . . .
H25 H 0.9341 1.3994 0.4825 0.048 Uiso 1 calc . . R
C26 C 0.89385(13) 1.25048(12) 0.44462(13) 0.0286(3) Uani 1 d . . .
H26 H 0.8195 1.2426 0.4109 0.034 Uiso 1 calc . . R
C27 C 0.44239(11) 0.78737(10) 0.52300(10) 0.0160(2) Uani 1 d . . .
C28 C 0.44612(12) 0.71596(10) 0.57104(10) 0.0206(3) Uani 1 d . . .
H28 H 0.3925 0.6992 0.5905 0.025 Uiso 1 calc . . R
C29 C 0.52767(12) 0.66956(11) 0.59035(11) 0.0246(3) Uani 1 d . . .
H29 H 0.5287 0.6192 0.6207 0.030 Uiso 1 calc . . R
C30 C 0.60797(12) 0.69704(11) 0.56504(11) 0.0234(3) Uani 1 d . . .
H30 H 0.6649 0.6664 0.5796 0.028 Uiso 1 calc . . R
C31 C 0.60545(11) 0.76894(10) 0.51866(10) 0.0184(3) Uani 1 d . . .
H31 H 0.6613 0.7874 0.5024 0.022 Uiso 1 calc . . R
C32 C 0.52174(10) 0.81491(9) 0.49523(9) 0.0150(2) Uani 1 d . . .
C33 C 0.16233(11) 1.03020(10) 0.29009(10) 0.0172(3) Uani 1 d . . .
C34 C 0.06221(11) 1.05102(11) 0.24930(11) 0.0234(3) Uani 1 d . . .
H34 H 0.0188 1.0471 0.2823 0.028 Uiso 1 calc . . R
C35 C 0.02615(13) 1.07685(12) 0.16267(12) 0.0297(3) Uani 1 d . . .
H35 H -0.0420 1.0893 0.1365 0.036 Uiso 1 calc . . R
C36 C 0.08844(14) 1.08484(12) 0.11330(12) 0.0305(3) Uani 1 d . . .
H36 H 0.0635 1.1032 0.0541 0.037 Uiso 1 calc . . R
C37 C 0.18717(12) 1.06567(11) 0.15165(11) 0.0236(3) Uani 1 d . . .
H37 H 0.2307 1.0717 0.1190 0.028 Uiso 1 calc . . R
C38 C 0.22309(11) 1.03748(10) 0.23824(10) 0.0172(3) Uani 1 d . . .
C39 C 0.22545(11) 0.75629(10) 0.40368(10) 0.0175(3) Uani 1 d . . .
H39A H 0.2211 0.6931 0.4182 0.021 Uiso 1 calc . . R
H39B H 0.1601 0.7767 0.3976 0.021 Uiso 1 calc . . R
C40 C 0.22987(10) 0.74093(10) 0.30546(10) 0.0151(2) Uani 1 d . . .
C41 C 0.18527(10) 0.65051(10) 0.23275(10) 0.0161(2) Uani 1 d . . .
H41 H 0.1545 0.5955 0.2450 0.019 Uiso 1 calc . . R
C42 C 0.18604(10) 0.64106(10) 0.14079(10) 0.0158(2) Uani 1 d . . .
C43 C 0.23019(10) 0.72331(10) 0.12449(10) 0.0161(2) Uani 1 d . . .
H43 H 0.2297 0.7194 0.0618 0.019 Uiso 1 calc . . R
C44 C 0.27513(10) 0.81159(10) 0.20300(10) 0.0146(2) Uani 1 d . . .
C45 C 0.33046(11) 0.90125(10) 0.19122(10) 0.0175(3) Uani 1 d . . .
H45A H 0.2875 0.9052 0.1237 0.021 Uiso 1 calc . . R
H45B H 0.3999 0.8931 0.1956 0.021 Uiso 1 calc . . R
C46 C 0.14040(11) 0.53401(10) -0.02280(10) 0.0192(3) Uani 1 d . . .
H46A H 0.2127 0.5573 -0.0151 0.023 Uiso 1 calc . . R
H46B H 0.0945 0.5714 -0.0597 0.023 Uiso 1 calc . . R
C47 C 0.09741(10) 0.42551(10) -0.07997(10) 0.0185(3) Uani 1 d . . .
C48 C 0.06305(11) 0.35670(11) -0.04248(11) 0.0211(3) Uani 1 d . . .
H48 H 0.0660 0.3772 0.0220 0.025 Uiso 1 calc . . R
C49 C 0.02417(11) 0.25737(11) -0.09937(13) 0.0266(3) Uani 1 d . . .
H49 H 0.0009 0.2106 -0.0732 0.032 Uiso 1 calc . . R
C50 C 0.01934(12) 0.22655(11) -0.19351(13) 0.0290(3) Uani 1 d . . .
H50 H -0.0078 0.1590 -0.2322 0.035 Uiso 1 calc . . R
C51 C 0.05441(12) 0.29511(12) -0.23081(12) 0.0275(3) Uani 1 d . . .
H51 H 0.0519 0.2742 -0.2951 0.033 Uiso 1 calc . . R
C52 C 0.09310(11) 0.39386(11) -0.17495(11) 0.0227(3) Uani 1 d . . .
H52 H 0.1168 0.4403 -0.2012 0.027 Uiso 1 calc . . R
Cl1 Cl 0.35011(3) 0.52109(3) 0.34962(3) 0.02882(8) Uani 1 d . . .
Cl2 Cl 0.23551(3) 0.32714(3) 0.19741(3) 0.02931(8) Uani 1 d . . .
C53 C 0.31161(13) 0.44686(11) 0.22561(12) 0.0269(3) Uani 1 d . . .
H53A H 0.2696 0.4786 0.1780 0.032 Uiso 1 calc . . R
H53B H 0.3759 0.4421 0.2166 0.032 Uiso 1 calc . . R
Cl3 Cl 0.11996(4) 0.72108(5) 0.82327(5) 0.05848(15) Uani 1 d . . .
Cl4 Cl -0.05563(6) 0.55482(4) 0.67901(5) 0.06363(16) Uani 1 d . . .
C54 C -0.01199(15) 0.68419(14) 0.72836(16) 0.0396(4) Uani 1 d . . .
H54A H -0.0166 0.7122 0.6742 0.048 Uiso 1 calc . . R
H54B H -0.0585 0.7096 0.7561 0.048 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.3927(4) . ?
Ni1 S2 2.3757(4) . ?
Ni1 S3 2.4362(4) 2_665 ?
Ni1 S3 2.3934(4) . ?
Ni1 S4 2.3635(4) . ?
Ni1 N1 2.0770(12) . ?
Ni2 S5 2.3626(4) . ?
Ni2 S6 2.4594(4) 2_676 ?
Ni2 S6 2.4012(4) . ?
Ni2 S7 2.3747(4) . ?
Ni2 S8 2.3708(4) . ?
Ni2 N2 2.0923(11) . ?
S1 C1 1.7822(14) . ?
S1 C13 1.8184(14) . ?
S2 C6 1.7456(14) . ?
S3 Ni1 2.4362(4) 2_665 ?
S3 C7 1.7601(15) . ?
S4 C12 1.7811(14) . ?
S4 C19 1.8116(14) . ?
S5 C27 1.7757(13) . ?
S5 C39 1.8183(14) . ?
S6 Ni2 2.4594(4) 2_676 ?
S6 C32 1.7641(13) . ?
S7 C33 1.7478(14) . ?
S8 C38 1.7840(14) . ?
S8 C45 1.8185(13) . ?
O1 C16 1.3519(17) . ?
O1 C20 1.4398(17) . ?
O2 C42 1.3549(16) . ?
O2 C46 1.4381(16) . ?
N1 C14 1.3511(18) . ?
N1 C18 1.3373(17) . ?
N2 C40 1.3492(17) . ?
N2 C44 1.3394(17) . ?
C1 C2 1.398(2) . ?
C1 C6 1.4080(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(2) . ?
C7 C8 1.4066(19) . ?
C7 C12 1.4048(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5043(18) . ?
C14 C15 1.3736(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.4005(19) . ?
C16 C17 1.393(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3924(19) . ?
C18 C19 1.5081(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.495(2) . ?
C21 C22 1.390(2) . ?
C21 C26 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3966(19) . ?
C27 C32 1.4036(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.4051(18) . ?
C33 C34 1.4149(19) . ?
C33 C38 1.4043(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.3991(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5042(18) . ?
C40 C41 1.3758(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.3944(19) . ?
C42 C43 1.3920(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.3939(18) . ?
C44 C45 1.5117(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5104(18) . ?
C47 C48 1.387(2) . ?
C47 C52 1.400(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(2) . ?
C52 H52 0.9500 . ?
Cl1 C53 1.7732(16) . ?
Cl2 C53 1.7694(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl3 C54 1.762(2) . ?
Cl4 C54 1.765(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
S1 Ni1 S3 93.773(13) . . ?
S1 Ni1 S3 99.123(15) . 2_665 ?
S2 Ni1 S1 87.670(13) . . ?
S2 Ni1 S3 178.148(13) . . ?
S2 Ni1 S3 93.877(16) . 2_665 ?
S3 Ni1 S3 84.752(15) . 2_665 ?
S4 Ni1 S1 166.693(14) . . ?
S4 Ni1 S2 91.298(13) . . ?
S4 Ni1 S3 94.183(14) . 2_665 ?
S4 Ni1 S3 87.564(13) . . ?
N1 Ni1 S1 83.30(3) . . ?
N1 Ni1 S2 88.93(3) . . ?
N1 Ni1 S3 92.39(3) . . ?
N1 Ni1 S3 176.36(3) . 2_665 ?
N1 Ni1 S4 83.42(3) . . ?
S5 Ni2 S6 93.931(15) . 2_676 ?
S5 Ni2 S6 87.770(12) . . ?
S5 Ni2 S7 91.088(13) . . ?
S5 Ni2 S8 165.756(14) . . ?
S6 Ni2 S6 83.092(13) . 2_676 ?
S7 Ni2 S6 92.636(14) . 2_676 ?
S7 Ni2 S6 175.488(13) . . ?
S8 Ni2 S6 94.080(12) . . ?
S8 Ni2 S6 100.313(15) . 2_676 ?
S8 Ni2 S7 88.097(13) . . ?
N2 Ni2 S5 83.69(3) . . ?
N2 Ni2 S6 90.65(3) . . ?
N2 Ni2 S6 173.40(3) . 2_676 ?
N2 Ni2 S7 93.56(3) . . ?
N2 Ni2 S8 82.16(3) . . ?
C1 S1 Ni1 103.17(5) . . ?
C1 S1 C13 102.14(6) . . ?
C13 S1 Ni1 94.36(5) . . ?
C6 S2 Ni1 103.05(5) . . ?
Ni1 S3 Ni1 95.248(15) . 2_665 ?
C7 S3 Ni1 103.00(5) . . ?
C7 S3 Ni1 100.29(5) . 2_665 ?
C12 S4 Ni1 103.92(5) . . ?
C12 S4 C19 102.68(7) . . ?
C19 S4 Ni1 95.96(5) . . ?
C27 S5 Ni2 103.69(5) . . ?
C27 S5 C39 101.92(6) . . ?
C39 S5 Ni2 95.18(5) . . ?
Ni2 S6 Ni2 96.908(13) . 2_676 ?
C32 S6 Ni2 102.52(5) . . ?
C32 S6 Ni2 100.55(4) . 2_676 ?
C33 S7 Ni2 102.31(5) . . ?
C38 S8 Ni2 102.59(5) . . ?
C38 S8 C45 101.73(6) . . ?
C45 S8 Ni2 96.93(5) . . ?
C16 O1 C20 116.80(11) . . ?
C42 O2 C46 118.52(11) . . ?
C14 N1 Ni1 120.23(9) . . ?
C18 N1 Ni1 120.24(9) . . ?
C18 N1 C14 118.78(12) . . ?
C40 N2 Ni2 119.71(9) . . ?
C44 N2 Ni2 121.54(9) . . ?
C44 N2 C40 118.40(11) . . ?
C2 C1 S1 117.93(11) . . ?
C2 C1 C6 121.31(13) . . ?
C6 C1 S1 120.69(10) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.37(14) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.26(15) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.40(15) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.90(14) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 S2 124.29(11) . . ?
C1 C6 C5 116.70(13) . . ?
C5 C6 S2 118.96(11) . . ?
C8 C7 S3 118.96(11) . . ?
C12 C7 S3 123.37(11) . . ?
C12 C7 C8 117.55(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.93(14) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.87(14) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.29(14) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.10(14) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 S4 120.89(11) . . ?
C11 C12 S4 117.57(11) . . ?
C11 C12 C7 121.17(13) . . ?
S1 C13 H13A 109.1 . . ?
S1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 S1 112.69(9) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N1 C14 C13 116.20(12) . . ?
N1 C14 C15 122.37(12) . . ?
C15 C14 C13 121.41(12) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.73(13) . . ?
C16 C15 H15 120.6 . . ?
O1 C16 C15 115.40(12) . . ?
O1 C16 C17 125.26(12) . . ?
C17 C16 C15 119.33(13) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.89(12) . . ?
C18 C17 H17 121.1 . . ?
N1 C18 C17 122.85(13) . . ?
N1 C18 C19 117.76(12) . . ?
C17 C18 C19 119.28(12) . . ?
S4 C19 H19A 108.5 . . ?
S4 C19 H19B 108.5 . . ?
C18 C19 S4 114.98(9) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
O1 C20 H20A 110.1 . . ?
O1 C20 H20B 110.1 . . ?
O1 C20 C21 108.19(12) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C22 C21 C20 120.96(15) . . ?
C26 C21 C20 119.90(15) . . ?
C26 C21 C22 119.12(15) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.92(18) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.10(18) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.04(17) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.30(18) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.47(16) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 S5 117.16(11) . . ?
C28 C27 C32 121.03(12) . . ?
C32 C27 S5 121.63(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.22(14) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.59(13) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.38(13) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.17(13) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 S6 123.23(10) . . ?
C27 C32 C31 117.57(12) . . ?
C31 C32 S6 119.12(11) . . ?
C34 C33 S7 119.39(11) . . ?
C38 C33 S7 123.98(10) . . ?
C38 C33 C34 116.63(13) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.55(15) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.76(14) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.15(14) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.26(15) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 S8 120.94(10) . . ?
C37 C38 S8 117.38(11) . . ?
C37 C38 C33 121.62(13) . . ?
S5 C39 H39A 108.9 . . ?
S5 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 S5 113.26(9) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
N2 C40 C39 116.53(11) . . ?
N2 C40 C41 122.59(12) . . ?
C41 C40 C39 120.83(12) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.81(12) . . ?
C42 C41 H41 120.6 . . ?
O2 C42 C41 115.34(12) . . ?
O2 C42 C43 125.36(12) . . ?
C43 C42 C41 119.30(12) . . ?
C42 C43 H43 121.0 . . ?
C42 C43 C44 117.93(12) . . ?
C44 C43 H43 121.0 . . ?
N2 C44 C43 122.92(12) . . ?
N2 C44 C45 117.17(11) . . ?
C43 C44 C45 119.86(12) . . ?
S8 C45 H45A 108.7 . . ?
S8 C45 H45B 108.7 . . ?
C44 C45 S8 114.14(9) . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
O2 C46 H46A 110.0 . . ?
O2 C46 H46B 110.0 . . ?
O2 C46 C47 108.49(11) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
C48 C47 C46 123.11(13) . . ?
C48 C47 C52 119.10(13) . . ?
C52 C47 C46 117.79(13) . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.16(14) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.52(15) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.42(14) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.50(15) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.30(15) . . ?
C51 C52 H52 119.8 . . ?
Cl1 C53 H53A 109.1 . . ?
Cl1 C53 H53B 109.1 . . ?
Cl2 C53 Cl1 112.40(9) . . ?
Cl2 C53 H53A 109.1 . . ?
Cl2 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
Cl3 C54 Cl4 110.52(10) . . ?
Cl3 C54 H54A 109.5 . . ?
Cl3 C54 H54B 109.5 . . ?
Cl4 C54 H54A 109.5 . . ?
Cl4 C54 H54B 109.5 . . ?
H54A C54 H54B 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
Ni1 S1 C1 C2 176.86(11) . . . . ?
Ni1 S1 C1 C6 -6.24(12) . . . . ?
Ni1 S1 C13 C14 -36.66(10) . . . . ?
Ni1 S2 C6 C1 8.76(13) . . . . ?
Ni1 S2 C6 C5 -173.79(11) . . . . ?
Ni1 S3 C7 C8 179.15(10) . . . . ?
Ni1 S3 C7 C8 81.26(11) 2_665 . . . ?
Ni1 S3 C7 C12 3.20(12) . . . . ?
Ni1 S3 C7 C12 -94.69(11) 2_665 . . . ?
Ni1 S4 C12 C7 -11.17(12) . . . . ?
Ni1 S4 C12 C11 175.71(10) . . . . ?
Ni1 S4 C19 C18 -26.48(11) . . . . ?
Ni1 N1 C14 C13 -13.03(15) . . . . ?
Ni1 N1 C14 C15 168.43(10) . . . . ?
Ni1 N1 C18 C17 -170.44(10) . . . . ?
Ni1 N1 C18 C19 5.74(16) . . . . ?
Ni2 S5 C27 C28 -175.60(10) . . . . ?
Ni2 S5 C27 C32 9.34(12) . . . . ?
Ni2 S5 C39 C40 34.75(10) . . . . ?
Ni2 S6 C32 C27 94.04(11) 2_676 . . . ?
Ni2 S6 C32 C27 -5.56(12) . . . . ?
Ni2 S6 C32 C31 -82.63(10) 2_676 . . . ?
Ni2 S6 C32 C31 177.77(10) . . . . ?
Ni2 S7 C33 C34 171.34(10) . . . . ?
Ni2 S7 C33 C38 -9.67(12) . . . . ?
Ni2 S8 C38 C33 10.65(12) . . . . ?
Ni2 S8 C38 C37 -172.05(10) . . . . ?
Ni2 S8 C45 C44 27.65(10) . . . . ?
Ni2 N2 C40 C39 10.93(15) . . . . ?
Ni2 N2 C40 C41 -171.49(10) . . . . ?
Ni2 N2 C44 C43 172.50(9) . . . . ?
Ni2 N2 C44 C45 -4.71(15) . . . . ?
S1 Ni1 S2 C6 -9.04(5) . . . . ?
S1 Ni1 S3 Ni1 -98.830(15) . . . 2_665 ?
S1 Ni1 S3 C7 159.32(5) . . . . ?
S1 Ni1 S4 C12 -86.51(7) . . . . ?
S1 Ni1 S4 C19 18.15(8) . . . . ?
S1 Ni1 N1 C14 -9.64(9) . . . . ?
S1 Ni1 N1 C18 160.28(10) . . . . ?
S1 C1 C2 C3 178.44(13) . . . . ?
S1 C1 C6 S2 -1.79(18) . . . . ?
S1 C1 C6 C5 -179.29(11) . . . . ?
S1 C13 C14 N1 36.75(15) . . . . ?
S1 C13 C14 C15 -144.69(11) . . . . ?
S2 Ni1 S1 C1 8.43(5) . . . . ?
S2 Ni1 S1 C13 111.99(5) . . . . ?
S2 Ni1 S3 Ni1 42.3(4) . . . 2_665 ?
S2 Ni1 S3 C7 -59.5(4) . . . . ?
S2 Ni1 S4 C12 -171.88(5) . . . . ?
S2 Ni1 S4 C19 -67.21(5) . . . . ?
S2 Ni1 N1 C14 -97.42(10) . . . . ?
S2 Ni1 N1 C18 72.50(10) . . . . ?
S3 Ni1 S1 C1 -172.73(5) . . . . ?
S3 Ni1 S1 C1 101.99(5) 2_665 . . . ?
S3 Ni1 S1 C13 -69.17(5) . . . . ?
S3 Ni1 S1 C13 -154.45(4) 2_665 . . . ?
S3 Ni1 S2 C6 -150.2(4) . . . . ?
S3 Ni1 S2 C6 -108.03(5) 2_665 . . . ?
S3 Ni1 S3 Ni1 0.0 2_665 . . 2_665 ?
S3 Ni1 S3 C7 -101.85(5) 2_665 . . . ?
S3 Ni1 S4 C12 94.14(5) 2_665 . . . ?
S3 Ni1 S4 C12 9.59(5) . . . . ?
S3 Ni1 S4 C19 114.25(5) . . . . ?
S3 Ni1 S4 C19 -161.19(5) 2_665 . . . ?
S3 Ni1 N1 C14 83.88(10) . . . . ?
S3 Ni1 N1 C14 122.1(5) 2_665 . . . ?
S3 Ni1 N1 C18 -106.20(10) . . . . ?
S3 Ni1 N1 C18 -67.9(5) 2_665 . . . ?
S3 C7 C8 C9 -177.11(12) . . . . ?
S3 C7 C12 S4 5.65(17) . . . . ?
S3 C7 C12 C11 178.51(11) . . . . ?
S4 Ni1 S1 C1 -77.35(8) . . . . ?
S4 Ni1 S1 C13 26.21(8) . . . . ?
S4 Ni1 S2 C6 157.69(5) . . . . ?
S4 Ni1 S3 Ni1 94.429(15) . . . 2_665 ?
S4 Ni1 S3 C7 -7.42(5) . . . . ?
S4 Ni1 N1 C14 171.14(10) . . . . ?
S4 Ni1 N1 C18 -18.93(10) . . . . ?
S5 Ni2 S6 Ni2 -94.233(16) . . . 2_676 ?
S5 Ni2 S6 C32 8.23(4) . . . . ?
S5 Ni2 S7 C33 -153.96(5) . . . . ?
S5 Ni2 S8 C38 74.81(7) . . . . ?
S5 Ni2 S8 C45 -28.90(7) . . . . ?
S5 Ni2 N2 C40 10.20(9) . . . . ?
S5 Ni2 N2 C44 -163.01(10) . . . . ?
S5 C27 C28 C29 -176.38(11) . . . . ?
S5 C27 C32 S6 -2.61(16) . . . . ?
S5 C27 C32 C31 174.10(10) . . . . ?
S5 C39 C40 N2 -33.72(15) . . . . ?
S5 C39 C40 C41 148.65(11) . . . . ?
S6 Ni2 S5 C27 -9.27(5) . . . . ?
S6 Ni2 S5 C27 -92.18(5) 2_676 . . . ?
S6 Ni2 S5 C39 -112.89(5) . . . . ?
S6 Ni2 S5 C39 164.19(5) 2_676 . . . ?
S6 Ni2 S6 Ni2 0.0 2_676 . . 2_676 ?
S6 Ni2 S6 C32 102.47(5) 2_676 . . . ?
S6 Ni2 S7 C33 130.76(17) . . . . ?
S6 Ni2 S7 C33 112.05(5) 2_676 . . . ?
S6 Ni2 S8 C38 171.85(5) . . . . ?
S6 Ni2 S8 C38 -104.44(5) 2_676 . . . ?
S6 Ni2 S8 C45 151.84(5) 2_676 . . . ?
S6 Ni2 S8 C45 68.14(5) . . . . ?
S6 Ni2 N2 C40 79.4(3) 2_676 . . . ?
S6 Ni2 N2 C40 97.89(9) . . . . ?
S6 Ni2 N2 C44 -93.8(3) 2_676 . . . ?
S6 Ni2 N2 C44 -75.32(9) . . . . ?
S7 Ni2 S5 C27 175.10(5) . . . . ?
S7 Ni2 S5 C39 71.47(5) . . . . ?
S7 Ni2 S6 Ni2 -18.82(17) . . . 2_676 ?
S7 Ni2 S6 C32 83.65(18) . . . . ?
S7 Ni2 S8 C38 -12.11(5) . . . . ?
S7 Ni2 S8 C45 -115.82(5) . . . . ?
S7 Ni2 N2 C40 -80.50(9) . . . . ?
S7 Ni2 N2 C44 106.29(9) . . . . ?
S7 C33 C34 C35 179.28(12) . . . . ?
S7 C33 C38 S8 -0.69(17) . . . . ?
S7 C33 C38 C37 -177.88(11) . . . . ?
S8 Ni2 S5 C27 88.55(7) . . . . ?
S8 Ni2 S5 C39 -15.08(7) . . . . ?
S8 Ni2 S6 Ni2 99.913(15) . . . 2_676 ?
S8 Ni2 S6 C32 -157.62(4) . . . . ?
S8 Ni2 S7 C33 11.81(5) . . . . ?
S8 Ni2 N2 C40 -168.09(9) . . . . ?
S8 Ni2 N2 C44 18.71(9) . . . . ?
O1 C16 C17 C18 177.10(13) . . . . ?
O1 C20 C21 C22 -77.09(19) . . . . ?
O1 C20 C21 C26 104.51(16) . . . . ?
O2 C42 C43 C44 -177.30(12) . . . . ?
O2 C46 C47 C48 2.71(18) . . . . ?
O2 C46 C47 C52 -176.90(11) . . . . ?
N1 Ni1 S1 C1 -80.76(6) . . . . ?
N1 Ni1 S1 C13 22.80(5) . . . . ?
N1 Ni1 S2 C6 74.29(6) . . . . ?
N1 Ni1 S3 Ni1 177.74(3) . . . 2_665 ?
N1 Ni1 S3 C7 75.88(6) . . . . ?
N1 Ni1 S4 C12 -83.10(6) . . . . ?
N1 Ni1 S4 C19 21.56(6) . . . . ?
N1 C14 C15 C16 2.0(2) . . . . ?
N1 C18 C19 S4 17.35(17) . . . . ?
N2 Ni2 S5 C27 81.64(5) . . . . ?
N2 Ni2 S5 C39 -21.99(5) . . . . ?
N2 Ni2 S6 Ni2 -177.90(3) . . . 2_676 ?
N2 Ni2 S6 C32 -75.43(5) . . . . ?
N2 Ni2 S7 C33 -70.21(6) . . . . ?
N2 Ni2 S8 C38 81.75(5) . . . . ?
N2 Ni2 S8 C45 -21.96(5) . . . . ?
N2 C40 C41 C42 -1.04(19) . . . . ?
N2 C44 C45 S8 -18.68(15) . . . . ?
C1 S1 C13 C14 67.82(11) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C1 C6 S2 175.01(11) . . . . ?
C2 C1 C6 C5 -2.5(2) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 S2 -175.99(14) . . . . ?
C4 C5 C6 C1 1.7(2) . . . . ?
C6 C1 C2 C3 1.6(2) . . . . ?
C7 C8 C9 C10 -1.9(2) . . . . ?
C8 C7 C12 S4 -170.36(10) . . . . ?
C8 C7 C12 C11 2.5(2) . . . . ?
C8 C9 C10 C11 3.2(2) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 C11 C12 S4 171.82(11) . . . . ?
C10 C11 C12 C7 -1.3(2) . . . . ?
C12 S4 C19 C18 79.27(12) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C13 S1 C1 C2 79.38(12) . . . . ?
C13 S1 C1 C6 -103.72(12) . . . . ?
C13 C14 C15 C16 -176.51(12) . . . . ?
C14 N1 C18 C17 -0.4(2) . . . . ?
C14 N1 C18 C19 175.82(12) . . . . ?
C14 C15 C16 O1 -179.07(12) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C15 C16 C17 C18 -1.6(2) . . . . ?
C16 O1 C20 C21 -173.88(12) . . . . ?
C16 C17 C18 N1 2.0(2) . . . . ?
C16 C17 C18 C19 -174.18(13) . . . . ?
C17 C18 C19 S4 -166.32(11) . . . . ?
C18 N1 C14 C13 176.90(12) . . . . ?
C18 N1 C14 C15 -1.65(19) . . . . ?
C19 S4 C12 C7 -110.69(12) . . . . ?
C19 S4 C12 C11 76.19(12) . . . . ?
C20 O1 C16 C15 174.57(13) . . . . ?
C20 O1 C16 C17 -4.1(2) . . . . ?
C20 C21 C22 C23 -176.76(17) . . . . ?
C20 C21 C26 C25 176.02(15) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C21 C26 C25 -2.4(2) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
C27 S5 C39 C40 -70.44(11) . . . . ?
C27 C28 C29 C30 2.4(2) . . . . ?
C28 C27 C32 S6 -177.49(10) . . . . ?
C28 C27 C32 C31 -0.78(19) . . . . ?
C28 C29 C30 C31 -1.4(2) . . . . ?
C29 C30 C31 C32 -0.7(2) . . . . ?
C30 C31 C32 S6 178.60(11) . . . . ?
C30 C31 C32 C27 1.7(2) . . . . ?
C32 C27 C28 C29 -1.3(2) . . . . ?
C33 C34 C35 C36 -1.1(2) . . . . ?
C34 C33 C38 S8 178.33(10) . . . . ?
C34 C33 C38 C37 1.1(2) . . . . ?
C34 C35 C36 C37 0.6(2) . . . . ?
C35 C36 C37 C38 0.8(2) . . . . ?
C36 C37 C38 S8 -178.94(12) . . . . ?
C36 C37 C38 C33 -1.7(2) . . . . ?
C38 S8 C45 C44 -76.80(11) . . . . ?
C38 C33 C34 C35 0.2(2) . . . . ?
C39 S5 C27 C28 -77.18(12) . . . . ?
C39 S5 C27 C32 107.76(11) . . . . ?
C39 C40 C41 C42 176.44(12) . . . . ?
C40 N2 C44 C43 -0.79(18) . . . . ?
C40 N2 C44 C45 -178.00(11) . . . . ?
C40 C41 C42 O2 178.40(11) . . . . ?
C40 C41 C42 C43 -1.01(18) . . . . ?
C41 C42 C43 C44 2.05(18) . . . . ?
C42 O2 C46 C47 175.52(10) . . . . ?
C42 C43 C44 N2 -1.18(19) . . . . ?
C42 C43 C44 C45 175.96(12) . . . . ?
C43 C44 C45 S8 164.02(10) . . . . ?
C44 N2 C40 C39 -175.65(11) . . . . ?
C44 N2 C40 C41 1.93(18) . . . . ?
C45 S8 C38 C33 110.59(11) . . . . ?
C45 S8 C38 C37 -72.10(12) . . . . ?
C46 O2 C42 C41 179.57(11) . . . . ?
C46 O2 C42 C43 -1.06(19) . . . . ?
C46 C47 C48 C49 -179.97(13) . . . . ?
C46 C47 C52 C51 179.97(13) . . . . ?
C47 C48 C49 C50 -0.1(2) . . . . ?
C48 C47 C52 C51 0.4(2) . . . . ?
C48 C49 C50 C51 0.6(2) . . . . ?
C49 C50 C51 C52 -0.6(2) . . . . ?
C50 C51 C52 C47 0.1(2) . . . . ?
C52 C47 C48 C49 -0.4(2) . . . . ?

_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1451287'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H14 Cl Fe N Ni O3 S4'
_chemical_formula_sum            'C22 H14 Cl Fe N Ni O3 S4'
_chemical_formula_weight         618.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   13.086(3)
_cell_length_b                   13.330(3)
_cell_length_c                   13.731(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2395.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8014
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22348
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      113
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -110.0000 - 70.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0114
	          2theta: -20.0144
scan:
	Number of images: 140
	           Slice: -110.0000 - 30.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0114
	          2theta: -20.0144
scan:
	Number of images: 70
	           Slice: -110.0000 - -40.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0114
	          2theta: -20.0144
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.075901
_diffrn_orient_matrix_UB_12      0.006672
_diffrn_orient_matrix_UB_13      0.005881
_diffrn_orient_matrix_UB_21      -0.004072
_diffrn_orient_matrix_UB_22      -0.017701
_diffrn_orient_matrix_UB_23      0.072789
_diffrn_orient_matrix_UB_31      0.007573
_diffrn_orient_matrix_UB_32      -0.070484
_diffrn_orient_matrix_UB_33      -0.016684
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                5037
_reflns_number_total             5686
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.499(18)
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.028
_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)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1167
_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, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni1 Ni 0.18410(5) 0.13961(4) 0.96434(4) 0.02335(15) Uani 1 d . . .
Fe1 Fe 0.10052(5) 0.27004(5) 1.05376(5) 0.02336(17) Uani 1 d . . .
S1 S 0.12187(10) -0.00284(9) 1.02306(9) 0.0284(3) Uani 1 d . . .
S2 S 0.31715(9) 0.06263(9) 0.89097(9) 0.0265(3) Uani 1 d . . .
S3 S -0.02078(9) 0.29410(9) 0.93517(8) 0.0238(3) Uani 1 d . . .
S4 S 0.21993(9) 0.30317(9) 0.94125(8) 0.0248(3) Uani 1 d . . .
Cl1 Cl -0.03192(9) 0.05529(9) 0.53260(9) 0.0315(3) Uani 1 d . . .
O1 O 0.1233(4) 0.4520(3) 1.1709(3) 0.0502(11) Uani 1 d . . .
O2 O -0.0423(3) 0.1843(3) 1.1943(3) 0.0483(11) Uani 1 d . . .
O3 O 0.2560(3) 0.1550(3) 1.1633(2) 0.0295(8) Uani 1 d . . .
N1 N 0.1067(3) 0.1182(3) 0.8258(3) 0.0220(8) Uani 1 d . . .
C1 C 0.1119(4) 0.3806(4) 1.1223(4) 0.0354(12) Uani 1 d . . .
C2 C 0.0123(4) 0.2173(4) 1.1363(4) 0.0328(12) Uani 1 d . . .
C3 C 0.2015(4) 0.1848(4) 1.1013(4) 0.0293(11) Uani 1 d . . .
C4 C 0.1986(4) -0.0916(4) 0.9647(4) 0.0309(11) Uani 1 d . . .
C5 C 0.1801(4) -0.1944(4) 0.9771(4) 0.0357(12) Uani 1 d . . .
H5 H 0.1224 -0.2155 1.0137 0.043 Uiso 1 calc . . R
C6 C 0.2447(5) -0.2659(4) 0.9370(4) 0.0426(15) Uani 1 d . . .
H6 H 0.2309 -0.3350 0.9479 0.051 Uiso 1 calc . . R
C7 C 0.3289(5) -0.2390(4) 0.8817(4) 0.0416(14) Uani 1 d . . .
H7 H 0.3718 -0.2889 0.8541 0.050 Uiso 1 calc . . R
C8 C 0.3495(4) -0.1376(4) 0.8671(4) 0.0350(13) Uani 1 d . . .
H8 H 0.4077 -0.1175 0.8306 0.042 Uiso 1 calc . . R
C9 C 0.2845(4) -0.0663(4) 0.9063(3) 0.0286(11) Uani 1 d . . .
C10 C 0.2787(4) 0.0866(4) 0.7658(3) 0.0275(11) Uani 1 d . . .
H10A H 0.3080 0.1516 0.7449 0.033 Uiso 1 calc . . R
H10B H 0.3080 0.0337 0.7236 0.033 Uiso 1 calc . . R
C11 C 0.1646(3) 0.0895(3) 0.7507(3) 0.0231(10) Uani 1 d . . .
C12 C 0.1253(4) 0.0678(3) 0.6589(3) 0.0275(11) Uani 1 d . . .
H12 H 0.1683 0.0455 0.6076 0.033 Uiso 1 calc . . R
C13 C 0.0219(4) 0.0799(3) 0.6452(3) 0.0253(10) Uani 1 d . . .
C14 C -0.0394(4) 0.1124(3) 0.7208(3) 0.0256(10) Uani 1 d . . .
H14 H -0.1106 0.1226 0.7114 0.031 Uiso 1 calc . . R
C15 C 0.0055(4) 0.1296(3) 0.8108(3) 0.0227(10) Uani 1 d . . .
C16 C -0.0594(4) 0.1665(4) 0.8935(3) 0.0277(11) Uani 1 d . . .
H16A H -0.0538 0.1191 0.9487 0.033 Uiso 1 calc . . R
H16B H -0.1317 0.1682 0.8726 0.033 Uiso 1 calc . . R
C17 C 0.0468(4) 0.3361(3) 0.8300(3) 0.0225(10) Uani 1 d . . .
C18 C -0.0042(4) 0.3585(3) 0.7445(3) 0.0254(10) Uani 1 d . . .
H18 H -0.0766 0.3537 0.7415 0.030 Uiso 1 calc . . R
C19 C 0.0508(4) 0.3880(3) 0.6634(3) 0.0276(11) Uani 1 d . . .
H19 H 0.0164 0.4014 0.6039 0.033 Uiso 1 calc . . R
C20 C 0.1566(4) 0.3982(4) 0.6689(4) 0.0311(12) Uani 1 d . . .
H20 H 0.1937 0.4211 0.6138 0.037 Uiso 1 calc . . R
C21 C 0.2083(4) 0.3751(4) 0.7540(4) 0.0295(11) Uani 1 d . . .
H21 H 0.2805 0.3816 0.7574 0.035 Uiso 1 calc . . R
C22 C 0.1527(4) 0.3420(4) 0.8352(3) 0.0272(11) Uani 1 d . . .


_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
Ni1 Fe1 2.3930(9) . ?
Ni1 S1 2.2178(14) . ?
Ni1 S2 2.2581(14) . ?
Ni1 S4 2.2524(14) . ?
Ni1 N1 2.174(4) . ?
Ni1 C3 1.988(5) . ?
Fe1 S3 2.2965(13) . ?
Fe1 S4 2.2412(14) . ?
Fe1 C1 1.755(6) . ?
Fe1 C2 1.764(5) . ?
Fe1 C3 1.861(5) . ?
S1 C4 1.747(5) . ?
S2 C9 1.784(5) . ?
S2 C10 1.819(5) . ?
S3 C16 1.864(5) . ?
S3 C17 1.784(5) . ?
S4 C22 1.778(5) . ?
Cl1 C13 1.731(5) . ?
O1 C1 1.171(6) . ?
O2 C2 1.156(6) . ?
O3 C3 1.179(6) . ?
N1 C11 1.337(6) . ?
N1 C15 1.349(6) . ?
C4 C5 1.402(6) . ?
C4 C9 1.421(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.507(6) . ?
C11 C12 1.392(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(7) . ?
C13 C14 1.382(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(6) . ?
C15 C16 1.501(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.383(6) . ?
C17 C22 1.390(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(7) . ?

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
S1 Ni1 Fe1 105.53(5) . . ?
S1 Ni1 S2 93.23(5) . . ?
S1 Ni1 S4 163.00(5) . . ?
S2 Ni1 Fe1 155.70(5) . . ?
S4 Ni1 Fe1 57.60(4) . . ?
S4 Ni1 S2 102.50(5) . . ?
N1 Ni1 Fe1 109.34(10) . . ?
N1 Ni1 S1 91.99(11) . . ?
N1 Ni1 S2 84.80(11) . . ?
N1 Ni1 S4 95.78(10) . . ?
C3 Ni1 Fe1 49.21(15) . . ?
C3 Ni1 S1 87.56(15) . . ?
C3 Ni1 S2 118.14(16) . . ?
C3 Ni1 S4 79.41(15) . . ?
C3 Ni1 N1 157.05(18) . . ?
S3 Fe1 Ni1 93.07(4) . . ?
S4 Fe1 Ni1 58.05(4) . . ?
S4 Fe1 S3 88.03(5) . . ?
C1 Fe1 Ni1 147.85(18) . . ?
C1 Fe1 S3 108.75(18) . . ?
C1 Fe1 S4 98.36(18) . . ?
C1 Fe1 C2 92.6(3) . . ?
C1 Fe1 C3 105.4(2) . . ?
C2 Fe1 Ni1 109.80(18) . . ?
C2 Fe1 S3 93.38(16) . . ?
C2 Fe1 S4 167.84(19) . . ?
C2 Fe1 C3 89.7(2) . . ?
C3 Fe1 Ni1 53.97(15) . . ?
C3 Fe1 S3 145.55(16) . . ?
C3 Fe1 S4 82.37(15) . . ?
C4 S1 Ni1 101.65(18) . . ?
C9 S2 Ni1 101.57(17) . . ?
C9 S2 C10 102.4(2) . . ?
C10 S2 Ni1 97.36(16) . . ?
C16 S3 Fe1 106.11(16) . . ?
C17 S3 Fe1 105.99(16) . . ?
C17 S3 C16 99.9(2) . . ?
Fe1 S4 Ni1 64.35(4) . . ?
C22 S4 Ni1 107.09(17) . . ?
C22 S4 Fe1 106.05(18) . . ?
C11 N1 Ni1 116.7(3) . . ?
C11 N1 C15 118.1(4) . . ?
C15 N1 Ni1 125.2(3) . . ?
O1 C1 Fe1 176.5(5) . . ?
O2 C2 Fe1 176.4(5) . . ?
Fe1 C3 Ni1 76.82(19) . . ?
O3 C3 Ni1 130.6(4) . . ?
O3 C3 Fe1 152.6(4) . . ?
C5 C4 S1 120.5(4) . . ?
C5 C4 C9 115.9(5) . . ?
C9 C4 S1 123.6(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(5) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 S2 119.0(4) . . ?
C8 C9 S2 117.9(4) . . ?
C8 C9 C4 122.9(5) . . ?
S2 C10 H10A 108.7 . . ?
S2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 S2 114.1(3) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N1 C11 C10 117.5(4) . . ?
N1 C11 C12 123.3(4) . . ?
C12 C11 C10 119.1(4) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 Cl1 120.0(4) . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 Cl1 119.6(4) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(5) . . ?
C15 C14 H14 120.8 . . ?
N1 C15 C14 122.3(5) . . ?
N1 C15 C16 118.4(4) . . ?
C14 C15 C16 119.3(4) . . ?
S3 C16 H16A 109.2 . . ?
S3 C16 H16B 109.2 . . ?
C15 C16 S3 112.2(3) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 S3 121.1(4) . . ?
C18 C17 C22 120.9(5) . . ?
C22 C17 S3 118.0(4) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 S4 121.3(4) . . ?
C17 C22 C21 119.6(5) . . ?
C21 C22 S4 119.0(4) . . ?

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
Ni1 Fe1 S3 C16 42.14(16) . . . . ?
Ni1 Fe1 S3 C17 -63.45(15) . . . . ?
Ni1 Fe1 S4 C22 101.60(17) . . . . ?
Ni1 Fe1 C1 O1 -49(9) . . . . ?
Ni1 Fe1 C2 O2 112(8) . . . . ?
Ni1 Fe1 C3 O3 -179.5(10) . . . . ?
Ni1 S1 C4 C5 -176.0(4) . . . . ?
Ni1 S1 C4 C9 6.9(4) . . . . ?
Ni1 S2 C9 C4 -6.8(4) . . . . ?
Ni1 S2 C9 C8 178.5(4) . . . . ?
Ni1 S2 C10 C11 -32.2(4) . . . . ?
Ni1 S4 C22 C17 60.0(4) . . . . ?
Ni1 S4 C22 C21 -117.2(4) . . . . ?
Ni1 N1 C11 C10 -7.0(6) . . . . ?
Ni1 N1 C11 C12 176.5(4) . . . . ?
Ni1 N1 C15 C14 -178.4(3) . . . . ?
Ni1 N1 C15 C16 4.3(6) . . . . ?
Fe1 Ni1 S1 C4 -172.87(16) . . . . ?
Fe1 Ni1 S2 C9 149.51(17) . . . . ?
Fe1 Ni1 S2 C10 -106.17(19) . . . . ?
Fe1 Ni1 S4 C22 -99.98(18) . . . . ?
Fe1 Ni1 N1 C11 148.0(3) . . . . ?
Fe1 Ni1 N1 C15 -33.5(4) . . . . ?
Fe1 Ni1 C3 O3 179.7(6) . . . . ?
Fe1 S3 C16 C15 -89.7(3) . . . . ?
Fe1 S3 C17 C18 -179.5(3) . . . . ?
Fe1 S3 C17 C22 2.8(4) . . . . ?
Fe1 S4 C22 C17 -7.5(4) . . . . ?
Fe1 S4 C22 C21 175.3(4) . . . . ?
S1 Ni1 Fe1 S3 -96.52(5) . . . . ?
S1 Ni1 Fe1 S4 177.73(6) . . . . ?
S1 Ni1 Fe1 C1 129.8(3) . . . . ?
S1 Ni1 Fe1 C2 -1.81(18) . . . . ?
S1 Ni1 Fe1 C3 72.65(19) . . . . ?
S1 Ni1 S2 C9 8.57(16) . . . . ?
S1 Ni1 S2 C10 112.89(17) . . . . ?
S1 Ni1 S4 Fe1 -7.51(19) . . . . ?
S1 Ni1 S4 C22 -107.5(2) . . . . ?
S1 Ni1 N1 C11 -104.8(3) . . . . ?
S1 Ni1 N1 C15 73.7(4) . . . . ?
S1 Ni1 C3 Fe1 -113.00(13) . . . . ?
S1 Ni1 C3 O3 66.7(5) . . . . ?
S1 C4 C5 C6 -175.3(4) . . . . ?
S1 C4 C9 S2 0.0(6) . . . . ?
S1 C4 C9 C8 174.5(4) . . . . ?
S2 Ni1 Fe1 S3 124.25(11) . . . . ?
S2 Ni1 Fe1 S4 38.49(11) . . . . ?
S2 Ni1 Fe1 C1 -9.4(4) . . . . ?
S2 Ni1 Fe1 C2 -141.0(2) . . . . ?
S2 Ni1 Fe1 C3 -66.6(2) . . . . ?
S2 Ni1 S1 C4 -8.48(17) . . . . ?
S2 Ni1 S4 Fe1 -164.79(5) . . . . ?
S2 Ni1 S4 C22 95.23(18) . . . . ?
S2 Ni1 N1 C11 -11.8(3) . . . . ?
S2 Ni1 N1 C15 166.8(4) . . . . ?
S2 Ni1 C3 Fe1 154.65(8) . . . . ?
S2 Ni1 C3 O3 -25.6(6) . . . . ?
S2 C10 C11 N1 28.5(6) . . . . ?
S2 C10 C11 C12 -155.0(4) . . . . ?
S3 Fe1 S4 Ni1 -94.85(4) . . . . ?
S3 Fe1 S4 C22 6.75(17) . . . . ?
S3 Fe1 C1 O1 -179(100) . . . . ?
S3 Fe1 C2 O2 -154(8) . . . . ?
S3 Fe1 C3 Ni1 19.4(3) . . . . ?
S3 Fe1 C3 O3 -160.1(7) . . . . ?
S3 C17 C18 C19 -178.1(3) . . . . ?
S3 C17 C22 S4 3.1(6) . . . . ?
S3 C17 C22 C21 -179.7(3) . . . . ?
S4 Ni1 Fe1 S3 85.75(5) . . . . ?
S4 Ni1 Fe1 C1 -47.9(3) . . . . ?
S4 Ni1 Fe1 C2 -179.54(18) . . . . ?
S4 Ni1 Fe1 C3 -105.08(19) . . . . ?
S4 Ni1 S1 C4 -166.3(2) . . . . ?
S4 Ni1 S2 C9 -177.93(16) . . . . ?
S4 Ni1 S2 C10 -73.60(17) . . . . ?
S4 Ni1 N1 C11 90.3(3) . . . . ?
S4 Ni1 N1 C15 -91.1(4) . . . . ?
S4 Ni1 C3 Fe1 56.03(12) . . . . ?
S4 Ni1 C3 O3 -124.3(5) . . . . ?
S4 Fe1 S3 C16 99.99(16) . . . . ?
S4 Fe1 S3 C17 -5.60(15) . . . . ?
S4 Fe1 C1 O1 -88(9) . . . . ?
S4 Fe1 C2 O2 110(8) . . . . ?
S4 Fe1 C3 Ni1 -55.75(11) . . . . ?
S4 Fe1 C3 O3 124.7(9) . . . . ?
Cl1 C13 C14 C15 178.7(3) . . . . ?
N1 Ni1 Fe1 S3 1.28(12) . . . . ?
N1 Ni1 Fe1 S4 -84.47(12) . . . . ?
N1 Ni1 Fe1 C1 -132.4(3) . . . . ?
N1 Ni1 Fe1 C2 96.0(2) . . . . ?
N1 Ni1 Fe1 C3 170.5(2) . . . . ?
N1 Ni1 S1 C4 76.42(19) . . . . ?
N1 Ni1 S2 C9 -83.14(19) . . . . ?
N1 Ni1 S2 C10 21.18(19) . . . . ?
N1 Ni1 S4 Fe1 109.27(11) . . . . ?
N1 Ni1 S4 C22 9.3(2) . . . . ?
N1 Ni1 C3 Fe1 -23.7(5) . . . . ?
N1 Ni1 C3 O3 156.0(4) . . . . ?
N1 C11 C12 C13 2.1(7) . . . . ?
N1 C15 C16 S3 61.3(5) . . . . ?
C1 Fe1 S3 C16 -161.9(2) . . . . ?
C1 Fe1 S3 C17 92.6(2) . . . . ?
C1 Fe1 S4 Ni1 156.48(17) . . . . ?
C1 Fe1 S4 C22 -101.9(2) . . . . ?
C1 Fe1 C2 O2 -45(8) . . . . ?
C1 Fe1 C3 Ni1 -152.4(2) . . . . ?
C1 Fe1 C3 O3 28.1(9) . . . . ?
C2 Fe1 S3 C16 -67.9(2) . . . . ?
C2 Fe1 S3 C17 -173.5(2) . . . . ?
C2 Fe1 S4 Ni1 2.1(8) . . . . ?
C2 Fe1 S4 C22 103.7(8) . . . . ?
C2 Fe1 C1 O1 86(9) . . . . ?
C2 Fe1 C3 Ni1 115.0(2) . . . . ?
C2 Fe1 C3 O3 -64.5(9) . . . . ?
C3 Ni1 Fe1 S3 -169.17(19) . . . . ?
C3 Ni1 Fe1 S4 105.08(19) . . . . ?
C3 Ni1 Fe1 C1 57.2(4) . . . . ?
C3 Ni1 Fe1 C2 -74.5(3) . . . . ?
C3 Ni1 S1 C4 -126.5(2) . . . . ?
C3 Ni1 S2 C9 97.5(2) . . . . ?
C3 Ni1 S2 C10 -158.2(2) . . . . ?
C3 Ni1 S4 Fe1 -48.05(15) . . . . ?
C3 Ni1 S4 C22 -148.0(2) . . . . ?
C3 Ni1 N1 C11 166.7(4) . . . . ?
C3 Ni1 N1 C15 -14.7(7) . . . . ?
C3 Fe1 S3 C16 26.6(3) . . . . ?
C3 Fe1 S3 C17 -79.0(3) . . . . ?
C3 Fe1 S4 Ni1 51.98(15) . . . . ?
C3 Fe1 S4 C22 153.6(2) . . . . ?
C3 Fe1 C1 O1 -4(9) . . . . ?
C3 Fe1 C2 O2 60(8) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
C5 C4 C9 S2 -177.2(4) . . . . ?
C5 C4 C9 C8 -2.8(7) . . . . ?
C5 C6 C7 C8 0.8(8) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C7 C8 C9 S2 177.0(4) . . . . ?
C7 C8 C9 C4 2.5(8) . . . . ?
C9 S2 C10 C11 71.4(4) . . . . ?
C9 C4 C5 C6 2.1(7) . . . . ?
C10 S2 C9 C4 -107.1(4) . . . . ?
C10 S2 C9 C8 78.2(4) . . . . ?
C10 C11 C12 C13 -174.3(4) . . . . ?
C11 N1 C15 C14 0.1(7) . . . . ?
C11 N1 C15 C16 -177.1(4) . . . . ?
C11 C12 C13 Cl1 179.5(3) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C14 C15 N1 1.7(7) . . . . ?
C13 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 S3 -116.0(4) . . . . ?
C15 N1 C11 C10 174.3(4) . . . . ?
C15 N1 C11 C12 -2.1(7) . . . . ?
C16 S3 C17 C18 70.5(4) . . . . ?
C16 S3 C17 C22 -107.2(4) . . . . ?
C17 S3 C16 C15 20.3(4) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C18 C17 C22 S4 -174.6(3) . . . . ?
C18 C17 C22 C21 2.6(7) . . . . ?
C18 C19 C20 C21 2.6(8) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 S4 175.2(4) . . . . ?
C20 C21 C22 C17 -2.1(7) . . . . ?
C22 C17 C18 C19 -0.5(7) . . . . ?

_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1451288'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C27 H21 Fe N O2 S4, 0.25(C Cl2), 0.25(C H2 Cl2)'
_chemical_formula_sum            'C27.50 H22 Cl Fe N O2 S4'
_chemical_formula_weight         618.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 '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                   13.4113(10)
_cell_length_b                   14.1978(10)
_cell_length_c                   28.753(2)
_cell_angle_alpha                90.107(2)
_cell_angle_beta                 93.721(2)
_cell_angle_gamma                100.053(2)
_cell_volume                     5379.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15503
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2536
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46111
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9809
	          2theta: -15.0892
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9809
	          2theta: -15.0892
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9809
	          2theta: -15.0892
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.048498
_diffrn_orient_matrix_UB_12      0.055289
_diffrn_orient_matrix_UB_13      -0.018731
_diffrn_orient_matrix_UB_21      0.020779
_diffrn_orient_matrix_UB_22      -0.022894
_diffrn_orient_matrix_UB_23      -0.064512
_diffrn_orient_matrix_UB_31      -0.024509
_diffrn_orient_matrix_UB_32      0.019477
_diffrn_orient_matrix_UB_33      -0.015325
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                15872
_reflns_number_total             18489
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         18489
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0686
_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, All C(H,H) groups
2. Restrained distances
 C109-Cl1 = C109-Cl2 = C10'-Cl1' = C10'-Cl2'
 1.78 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl1' \\sim Cl2' \\sim C109 \\sim C10': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1') \\sim Ueq, Uanis(Cl2')
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C10') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Cl1')=Sof(Cl2')=Sof(C10')=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C109)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C14(H14a,H14b), C22(H22a,H22b), C35(H35a,H35b), C41(H41a,H41b),
 C48(H48a,H48b), C62(H62a,H62b), C68(H68a,H68b), C75(H75a,H75b), C89(H89a,H89b),
  C95(H95a,H95b), C102(H10a,H10b), C110(H11a,H11b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C37(H37), C39(H39), C43(H43), C44(H44),
 C45(H45), C46(H46), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57),
  C58(H58), C59(H59), C60(H60), C64(H64), C66(H66), C70(H70), C71(H71),
 C72(H72), C73(H73), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C84(H84),
  C85(H85), C86(H86), C87(H87), C91(H91), C93(H93), C97(H97), C98(H98),
 C99(H99), C100(H100), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.01591(2) 0.052085(18) 0.116243(9) 0.01292(7) Uani 1 d . . . .
Fe2 Fe 0.71726(2) 0.424498(19) 0.262154(9) 0.01326(7) Uani 1 d . . . .
Fe3 Fe 0.93595(2) 0.921574(19) 0.386695(10) 0.01500(7) Uani 1 d . . . .
Fe4 Fe 0.23502(2) 0.545871(18) 0.244968(9) 0.01218(6) Uani 1 d . . . .
S1 S 1.15194(4) 0.04991(3) 0.071457(17) 0.01624(11) Uani 1 d . . . .
S2 S 1.11990(4) 0.12819(3) 0.172935(16) 0.01569(10) Uani 1 d . . . .
S3 S 0.88349(4) 0.05489(3) 0.163089(17) 0.01703(11) Uani 1 d . . . .
S4 S 0.90669(4) 0.00172(3) 0.056323(16) 0.01429(10) Uani 1 d . . . .
S5 S 0.85788(4) 0.53305(3) 0.243715(18) 0.01693(11) Uani 1 d . . . .
S6 S 0.62161(4) 0.53754(3) 0.253872(16) 0.01415(10) Uani 1 d . . . .
S7 S 0.57520(4) 0.31745(3) 0.279396(18) 0.01811(11) Uani 1 d . . . .
S8 S 0.80458(4) 0.30558(3) 0.258104(17) 0.01547(10) Uani 1 d . . . .
S9 S 1.05774(4) 0.91256(4) 0.334699(17) 0.01742(11) Uani 1 d . . . .
S10 S 1.05604(4) 0.97710(3) 0.441719(17) 0.01747(11) Uani 1 d . . . .
S11 S 0.81297(4) 0.92791(4) 0.437961(17) 0.01947(11) Uani 1 d . . . .
S12 S 0.82091(4) 0.84204(4) 0.335205(17) 0.01734(11) Uani 1 d . . . .
S13 S 0.09216(4) 0.43440(3) 0.258333(17) 0.01547(10) Uani 1 d . . . .
S14 S 0.33332(4) 0.44474(3) 0.270805(17) 0.01415(10) Uani 1 d . . . .
S15 S 0.38039(4) 0.65414(3) 0.233208(17) 0.01606(11) Uani 1 d . . . .
S16 S 0.14230(4) 0.66004(3) 0.230607(16) 0.01387(10) Uani 1 d . . . .
O1 O 1.03181(11) -0.14274(10) 0.14173(5) 0.0242(3) Uani 1 d . . . .
O2 O 0.93408(11) 0.44881(9) 0.06035(5) 0.0203(3) Uani 1 d . . . .
O3 O 0.76973(13) 0.45722(11) 0.36088(5) 0.0322(4) Uani 1 d . . . .
O4 O 0.61903(11) 0.34924(10) 0.05228(5) 0.0235(3) Uani 1 d . . . .
O5 O 0.91339(12) 1.11160(11) 0.35474(6) 0.0284(4) Uani 1 d . . . .
O6 O 1.05115(13) 0.54133(10) 0.44715(5) 0.0290(4) Uani 1 d . . . .
O7 O 0.22564(12) 0.47570(11) 0.14953(5) 0.0276(4) Uani 1 d . . . .
O8 O 0.26986(11) 0.70913(10) 0.44426(5) 0.0196(3) Uani 1 d . . . .
N1 N 1.00065(12) 0.18383(11) 0.09462(5) 0.0138(3) Uani 1 d . . . .
N2 N 0.68287(12) 0.39933(11) 0.19364(5) 0.0141(3) Uani 1 d . . . .
N3 N 0.95417(12) 0.79180(11) 0.40977(6) 0.0153(3) Uani 1 d . . . .
N4 N 0.24230(12) 0.59039(11) 0.31169(5) 0.0129(3) Uani 1 d . . . .
C1 C 1.02611(15) -0.06484(14) 0.13290(7) 0.0166(4) Uani 1 d . . . .
C2 C 1.25341(15) 0.11538(13) 0.10563(7) 0.0166(4) Uani 1 d . . . .
C3 C 1.35183(16) 0.13159(15) 0.08964(8) 0.0234(5) Uani 1 d . . . .
H3 H 1.3626 0.1078 0.0598 0.028 Uiso 1 calc . . R .
C4 C 1.43296(17) 0.18153(15) 0.11662(8) 0.0284(5) Uani 1 d . . . .
H4 H 1.4986 0.1923 0.1050 0.034 Uiso 1 calc . . R .
C5 C 1.41963(18) 0.21633(16) 0.16065(8) 0.0293(5) Uani 1 d . . . .
H5 H 1.4760 0.2499 0.1791 0.035 Uiso 1 calc . . R .
C6 C 1.32439(17) 0.20177(15) 0.17720(8) 0.0235(5) Uani 1 d . . . .
H6 H 1.3147 0.2248 0.2073 0.028 Uiso 1 calc . . R .
C7 C 1.24147(15) 0.15276(14) 0.14953(7) 0.0169(4) Uani 1 d . . . .
C8 C 1.07873(16) 0.24381(14) 0.16992(7) 0.0178(4) Uani 1 d . . . .
H8A H 1.0308 0.2475 0.1944 0.021 Uiso 1 calc . . R .
H8B H 1.1383 0.2951 0.1764 0.021 Uiso 1 calc . . R .
C9 C 1.02830(15) 0.26063(13) 0.12342(7) 0.0147(4) Uani 1 d . . . .
C10 C 1.00674(15) 0.34940(13) 0.11182(7) 0.0156(4) Uani 1 d . . . .
H10 H 1.0276 0.4024 0.1325 0.019 Uiso 1 calc . . R .
C11 C 0.95393(15) 0.36048(13) 0.06933(7) 0.0159(4) Uani 1 d . . . .
C12 C 0.92636(15) 0.28213(14) 0.03933(7) 0.0156(4) Uani 1 d . . . .
H12 H 0.8907 0.2879 0.0101 0.019 Uiso 1 calc . . R .
C13 C 0.95192(14) 0.19577(13) 0.05291(6) 0.0134(4) Uani 1 d . . . .
C14 C 0.92896(15) 0.10939(13) 0.02160(7) 0.0150(4) Uani 1 d . . . .
H14A H 0.9867 0.1074 0.0020 0.018 Uiso 1 calc . . R .
H14B H 0.8681 0.1128 0.0007 0.018 Uiso 1 calc . . R .
C15 C 0.78463(15) 0.00755(14) 0.07658(7) 0.0175(4) Uani 1 d . . . .
C16 C 0.69964(16) -0.01309(15) 0.04540(8) 0.0234(5) Uani 1 d . . . .
H16 H 0.7072 -0.0277 0.0137 0.028 Uiso 1 calc . . R .
C17 C 0.60473(17) -0.01220(17) 0.06061(8) 0.0309(5) Uani 1 d . . . .
H17 H 0.5464 -0.0260 0.0395 0.037 Uiso 1 calc . . R .
C18 C 0.59475(17) 0.00921(17) 0.10729(8) 0.0302(5) Uani 1 d . . . .
H18 H 0.5291 0.0093 0.1179 0.036 Uiso 1 calc . . R .
C19 C 0.67879(17) 0.03028(15) 0.13820(8) 0.0243(5) Uani 1 d . . . .
H19 H 0.6704 0.0451 0.1698 0.029 Uiso 1 calc . . R .
C20 C 0.77687(16) 0.03009(14) 0.12353(7) 0.0183(4) Uani 1 d . . . .
C21 C 0.74848(15) 0.44491(14) 0.32157(7) 0.0190(4) Uani 1 d . . . .
C22 C 0.87100(17) 0.45967(14) 0.01891(7) 0.0205(4) Uani 1 d . . . .
H22A H 0.8057 0.4148 0.0194 0.025 Uiso 1 calc . . R .
H22B H 0.9052 0.4452 -0.0091 0.025 Uiso 1 calc . . R .
C23 C 0.85247(16) 0.56107(14) 0.01741(7) 0.0201(4) Uani 1 d . . . .
C24 C 0.8639(2) 0.61940(16) 0.05664(9) 0.0340(6) Uani 1 d . . . .
H24 H 0.8844 0.5960 0.0860 0.041 Uiso 1 calc . . R .
C25 C 0.8454(2) 0.71268(17) 0.05289(10) 0.0397(6) Uani 1 d . . . .
H25 H 0.8537 0.7529 0.0798 0.048 Uiso 1 calc . . R .
C26 C 0.81517(18) 0.74703(16) 0.01073(9) 0.0329(6) Uani 1 d . . . .
H26 H 0.8027 0.8108 0.0085 0.040 Uiso 1 calc . . R .
C27 C 0.80294(17) 0.68901(15) -0.02842(9) 0.0278(5) Uani 1 d . . . .
H27 H 0.7816 0.7127 -0.0576 0.033 Uiso 1 calc . . R .
C28 C 0.82178(16) 0.59591(15) -0.02533(8) 0.0220(5) Uani 1 d . . . .
H28 H 0.8137 0.5561 -0.0524 0.026 Uiso 1 calc . . R .
C29 C 0.80474(15) 0.63346(14) 0.22704(7) 0.0159(4) Uani 1 d . . . .
C30 C 0.86570(16) 0.71492(15) 0.20976(7) 0.0217(5) Uani 1 d . . . .
H30 H 0.9353 0.7143 0.2057 0.026 Uiso 1 calc . . R .
C31 C 0.82539(17) 0.79584(15) 0.19867(8) 0.0249(5) Uani 1 d . . . .
H31 H 0.8680 0.8505 0.1875 0.030 Uiso 1 calc . . R .
C32 C 0.72346(17) 0.79879(14) 0.20363(7) 0.0221(5) Uani 1 d . . . .
H32 H 0.6964 0.8546 0.1956 0.027 Uiso 1 calc . . R .
C33 C 0.66224(16) 0.71958(14) 0.22035(7) 0.0171(4) Uani 1 d . . . .
H33 H 0.5926 0.7206 0.2241 0.021 Uiso 1 calc . . R .
C34 C 0.70287(15) 0.63806(13) 0.23179(6) 0.0146(4) Uani 1 d . . . .
C35 C 0.54941(15) 0.49181(14) 0.20031(7) 0.0164(4) Uani 1 d . . . .
H35A H 0.4870 0.4480 0.2081 0.020 Uiso 1 calc . . R .
H35B H 0.5289 0.5457 0.1825 0.020 Uiso 1 calc . . R .
C36 C 0.61061(15) 0.43953(13) 0.17089(7) 0.0149(4) Uani 1 d . . . .
C37 C 0.58746(16) 0.42854(14) 0.12354(7) 0.0187(4) Uani 1 d . . . .
H37 H 0.5384 0.4608 0.1084 0.022 Uiso 1 calc . . R .
C38 C 0.63760(16) 0.36920(14) 0.09845(7) 0.0184(4) Uani 1 d . . . .
C39 C 0.71077(16) 0.32500(14) 0.12198(7) 0.0185(4) Uani 1 d . . . .
H39 H 0.7448 0.2829 0.1058 0.022 Uiso 1 calc . . R .
C40 C 0.73307(15) 0.34309(13) 0.16888(7) 0.0151(4) Uani 1 d . . . .
C41 C 0.81792(15) 0.30539(14) 0.19540(7) 0.0176(4) Uani 1 d . . . .
H41A H 0.8835 0.3453 0.1887 0.021 Uiso 1 calc . . R .
H41B H 0.8187 0.2393 0.1846 0.021 Uiso 1 calc . . R .
C42 C 0.71522(15) 0.19935(13) 0.26673(7) 0.0156(4) Uani 1 d . . . .
C43 C 0.74789(17) 0.11154(14) 0.26643(7) 0.0190(4) Uani 1 d . . . .
H43 H 0.8156 0.1084 0.2595 0.023 Uiso 1 calc . . R .
C44 C 0.68177(17) 0.02882(14) 0.27619(7) 0.0223(5) Uani 1 d . . . .
H44 H 0.7032 -0.0315 0.2754 0.027 Uiso 1 calc . . R .
C45 C 0.58342(17) 0.03487(15) 0.28722(7) 0.0234(5) Uani 1 d . . . .
H45 H 0.5380 -0.0216 0.2945 0.028 Uiso 1 calc . . R .
C46 C 0.55119(16) 0.12228(14) 0.28773(7) 0.0210(5) Uani 1 d . . . .
H46 H 0.4837 0.1249 0.2951 0.025 Uiso 1 calc . . R .
C47 C 0.61640(15) 0.20704(14) 0.27756(7) 0.0162(4) Uani 1 d . . . .
C48 C 0.54083(19) 0.39363(18) 0.02846(8) 0.0327(6) Uani 1 d . . . .
H48A H 0.5608 0.4641 0.0300 0.039 Uiso 1 calc . . R .
H48B H 0.4762 0.3758 0.0437 0.039 Uiso 1 calc . . R .
C49 C 0.52735(16) 0.36022(15) -0.02122(7) 0.0214(5) Uani 1 d . . . .
C50 C 0.44708(18) 0.29022(18) -0.03591(8) 0.0317(6) Uani 1 d . . . .
H50 H 0.4009 0.2623 -0.0140 0.038 Uiso 1 calc . . R .
C51 C 0.4324(2) 0.25967(18) -0.08204(8) 0.0367(6) Uani 1 d . . . .
H51 H 0.3758 0.2123 -0.0918 0.044 Uiso 1 calc . . R .
C52 C 0.50100(18) 0.29883(17) -0.11372(8) 0.0295(5) Uani 1 d . . . .
H52 H 0.4926 0.2774 -0.1453 0.035 Uiso 1 calc . . R .
C53 C 0.58136(18) 0.36888(18) -0.09923(8) 0.0308(5) Uani 1 d . . . .
H53 H 0.6283 0.3959 -0.1210 0.037 Uiso 1 calc . . R .
C54 C 0.59459(17) 0.40033(16) -0.05345(8) 0.0270(5) Uani 1 d . . . .
H54 H 0.6498 0.4495 -0.0440 0.032 Uiso 1 calc . . R .
C55 C 0.92180(15) 1.03631(15) 0.36695(7) 0.0203(5) Uani 1 d . . . .
C56 C 0.70330(16) 0.86674(14) 0.40785(7) 0.0182(4) Uani 1 d . . . .
C57 C 0.60872(16) 0.85697(15) 0.42750(8) 0.0231(5) Uani 1 d . . . .
H57 H 0.6052 0.8806 0.4582 0.028 Uiso 1 calc . . R .
C58 C 0.52063(17) 0.81337(15) 0.40280(8) 0.0250(5) Uani 1 d . . . .
H58 H 0.4576 0.8079 0.4167 0.030 Uiso 1 calc . . R .
C59 C 0.52310(17) 0.77740(15) 0.35793(8) 0.0253(5) Uani 1 d . . . .
H59 H 0.4622 0.7482 0.3411 0.030 Uiso 1 calc . . R .
C60 C 0.61516(16) 0.78468(15) 0.33827(7) 0.0216(5) Uani 1 d . . . .
H60 H 0.6179 0.7602 0.3077 0.026 Uiso 1 calc . . R .
C61 C 0.70408(15) 0.82781(14) 0.36304(7) 0.0175(4) Uani 1 d . . . .
C62 C 0.85601(16) 0.72378(15) 0.33999(7) 0.0215(5) Uani 1 d . . . .
H62A H 0.7935 0.6749 0.3396 0.026 Uiso 1 calc . . R .
H62B H 0.8930 0.7118 0.3125 0.026 Uiso 1 calc . . R .
C63 C 0.92107(15) 0.71282(14) 0.38342(7) 0.0170(4) Uani 1 d . . . .
C64 C 0.94921(16) 0.62554(14) 0.39404(7) 0.0206(4) Uani 1 d . . . .
H64 H 0.9259 0.5711 0.3745 0.025 Uiso 1 calc . . R .
C65 C 1.01187(16) 0.61921(14) 0.43368(7) 0.0210(5) Uani 1 d . . . .
C66 C 1.04096(16) 0.69931(15) 0.46263(7) 0.0205(4) Uani 1 d . . . .
H66 H 1.0805 0.6955 0.4910 0.025 Uiso 1 calc . . R .
C67 C 1.01174(15) 0.78373(14) 0.44968(7) 0.0170(4) Uani 1 d . . . .
C68 C 1.04158(16) 0.87270(14) 0.47879(7) 0.0199(4) Uani 1 d . . . .
H68A H 1.1064 0.8706 0.4970 0.024 Uiso 1 calc . . R .
H68B H 0.9890 0.8769 0.5009 0.024 Uiso 1 calc . . R .
C69 C 1.17277(15) 0.97004(14) 0.41644(7) 0.0182(4) Uani 1 d . . . .
C70 C 1.26324(17) 0.99567(16) 0.44373(8) 0.0256(5) Uani 1 d . . . .
H70 H 1.2621 1.0142 0.4754 0.031 Uiso 1 calc . . R .
C71 C 1.35435(17) 0.99402(17) 0.42452(8) 0.0309(5) Uani 1 d . . . .
H71 H 1.4165 1.0115 0.4428 0.037 Uiso 1 calc . . R .
C72 C 1.35449(17) 0.96647(16) 0.37794(8) 0.0261(5) Uani 1 d . . . .
H72 H 1.4173 0.9654 0.3646 0.031 Uiso 1 calc . . R .
C73 C 1.26539(16) 0.94090(14) 0.35105(7) 0.0205(4) Uani 1 d . . . .
H73 H 1.2673 0.9219 0.3195 0.025 Uiso 1 calc . . R .
C74 C 1.17100(15) 0.94255(13) 0.36979(7) 0.0171(4) Uani 1 d . . . .
C75 C 1.04015(18) 0.46208(15) 0.41503(8) 0.0272(5) Uani 1 d . . . .
H75A H 1.0640 0.4846 0.3845 0.033 Uiso 1 calc . . R .
H75B H 0.9678 0.4318 0.4105 0.033 Uiso 1 calc . . R .
C76 C 1.10186(18) 0.39078(15) 0.43451(8) 0.0264(5) Uani 1 d . . . .
C77 C 1.1029(2) 0.30901(17) 0.40839(9) 0.0431(7) Uani 1 d . . . .
H77 H 1.0653 0.2995 0.3791 0.052 Uiso 1 calc . . R .
C78 C 1.1587(3) 0.24093(19) 0.42480(10) 0.0529(8) Uani 1 d . . . .
H78 H 1.1595 0.1852 0.4066 0.063 Uiso 1 calc . . R .
C79 C 1.2130(2) 0.25401(19) 0.46758(10) 0.0443(7) Uani 1 d . . . .
H79 H 1.2513 0.2075 0.4788 0.053 Uiso 1 calc . . R .
C80 C 1.2112(2) 0.33454(18) 0.49378(10) 0.0397(6) Uani 1 d . . . .
H80 H 1.2480 0.3434 0.5233 0.048 Uiso 1 calc . . R .
C81 C 1.15574(18) 0.40318(16) 0.47745(9) 0.0312(5) Uani 1 d . . . .
H81 H 1.1548 0.4587 0.4958 0.037 Uiso 1 calc . . R .
C82 C 0.22886(15) 0.50480(13) 0.18710(7) 0.0172(4) Uani 1 d . . . .
C83 C 0.14490(15) 0.33594(14) 0.27842(6) 0.0155(4) Uani 1 d . . . .
C84 C 0.08245(16) 0.24832(14) 0.28704(7) 0.0199(4) Uani 1 d . . . .
H84 H 0.0108 0.2433 0.2833 0.024 Uiso 1 calc . . R .
C85 C 0.12340(18) 0.16955(15) 0.30090(8) 0.0257(5) Uani 1 d . . . .
H85 H 0.0797 0.1106 0.3056 0.031 Uiso 1 calc . . R .
C86 C 0.22797(18) 0.17529(15) 0.30804(8) 0.0279(5) Uani 1 d . . . .
H86 H 0.2554 0.1210 0.3183 0.033 Uiso 1 calc . . R .
C87 C 0.29112(17) 0.26005(14) 0.30011(7) 0.0213(5) Uani 1 d . . . .
H87 H 0.3626 0.2647 0.3048 0.026 Uiso 1 calc . . R .
C88 C 0.24963(15) 0.33924(13) 0.28519(7) 0.0160(4) Uani 1 d . . . .
C89 C 0.37701(15) 0.49886(14) 0.32758(7) 0.0177(4) Uani 1 d . . . .
H89A H 0.3809 0.4476 0.3506 0.021 Uiso 1 calc . . R .
H89B H 0.4462 0.5363 0.3258 0.021 Uiso 1 calc . . R .
C90 C 0.30825(14) 0.56334(13) 0.34402(7) 0.0145(4) Uani 1 d . . . .
C91 C 0.31866(15) 0.59633(14) 0.38972(7) 0.0163(4) Uani 1 d . . . .
H91 H 0.3628 0.5724 0.4121 0.020 Uiso 1 calc . . R .
C92 C 0.26282(15) 0.66544(14) 0.40203(7) 0.0155(4) Uani 1 d . . . .
C93 C 0.19495(15) 0.69480(13) 0.36865(7) 0.0144(4) Uani 1 d . . . .
H93 H 0.1569 0.7427 0.3761 0.017 Uiso 1 calc . . R .
C94 C 0.18376(14) 0.65353(13) 0.32486(7) 0.0128(4) Uani 1 d . . . .
C95 C 0.10366(15) 0.67314(14) 0.28945(6) 0.0144(4) Uani 1 d . . . .
H95A H 0.0908 0.7390 0.2941 0.017 Uiso 1 calc . . R .
H95B H 0.0397 0.6282 0.2936 0.017 Uiso 1 calc . . R .
C96 C 0.23318(15) 0.76761(14) 0.22683(6) 0.0149(4) Uani 1 d . . . .
C97 C 0.19846(17) 0.85479(14) 0.22279(7) 0.0195(4) Uani 1 d . . . .
H97 H 0.1281 0.8565 0.2236 0.023 Uiso 1 calc . . R .
C98 C 0.26652(17) 0.93818(15) 0.21768(7) 0.0239(5) Uani 1 d . . . .
H98 H 0.2434 0.9977 0.2155 0.029 Uiso 1 calc . . R .
C99 C 0.36921(18) 0.93482(15) 0.21571(8) 0.0248(5) Uani 1 d . . . .
H99 H 0.4160 0.9920 0.2112 0.030 Uiso 1 calc . . R .
C100 C 0.40367(17) 0.84861(14) 0.22029(7) 0.0217(5) Uani 1 d . . . .
H100 H 0.4741 0.8475 0.2193 0.026 Uiso 1 calc . . R .
C101 C 0.33607(15) 0.76269(13) 0.22635(6) 0.0158(4) Uani 1 d . . . .
C102 C 0.33087(17) 0.67458(15) 0.48165(7) 0.0211(5) Uani 1 d . . . .
H10A H 0.4030 0.6843 0.4742 0.025 Uiso 1 calc . . R .
H10B H 0.3071 0.6055 0.4866 0.025 Uiso 1 calc . . R .
C103 C 0.31861(16) 0.73153(15) 0.52431(7) 0.0199(5) Uani 1 d . . . .
C104 C 0.24372(17) 0.69956(15) 0.55421(7) 0.0226(5) Uani 1 d . . . .
H104 H 0.2010 0.6394 0.5484 0.027 Uiso 1 calc . . R .
C105 C 0.22998(18) 0.75386(16) 0.59259(8) 0.0268(5) Uani 1 d . . . .
H105 H 0.1776 0.7312 0.6126 0.032 Uiso 1 calc . . R .
C106 C 0.29239(17) 0.84075(17) 0.60172(8) 0.0274(5) Uani 1 d . . . .
H106 H 0.2835 0.8781 0.6281 0.033 Uiso 1 calc . . R .
C107 C 0.3674(2) 0.87276(19) 0.57242(9) 0.0397(6) Uani 1 d . . . .
H107 H 0.4107 0.9324 0.5787 0.048 Uiso 1 calc . . R .
C108 C 0.3806(2) 0.81905(18) 0.53377(9) 0.0364(6) Uani 1 d . . . .
H108 H 0.4325 0.8424 0.5136 0.044 Uiso 1 calc . . R .
Cl1 Cl 0.59211(8) 0.56783(10) 0.40401(4) 0.0595(4) Uani 0.747(3) d A 1 D U
Cl2 Cl 0.46309(13) 0.40016(17) 0.44088(6) 0.0909(8) Uani 0.747(3) d A 1 D U
C109 C 0.5677(4) 0.4316(4) 0.40622(19) 0.0717(15) Uani 0.747(3) d A 1 D U
Cl1' Cl 0.4253(4) 0.3190(6) 0.4190(2) 0.107(2) Uani 0.253(3) d A 2 D U
Cl2' Cl 0.5765(4) 0.4910(5) 0.42700(19) 0.099(2) Uani 0.253(3) d A 2 D U
C10' C 0.4774(18) 0.4202(15) 0.4567(6) 0.109(5) Uani 0.253(3) d A 2 D U
Cl3 Cl 0.31618(5) 0.83747(5) 0.04619(2) 0.04247(16) Uani 1 d . . . .
Cl4 Cl 0.16789(5) 0.70582(5) 0.09523(2) 0.04397(16) Uani 1 d . . . .
C110 C 0.2584(2) 0.81293(18) 0.09935(8) 0.0361(6) Uani 1 d . . . .
H11A H 0.2246 0.8667 0.1077 0.043 Uiso 1 calc . . R .
H11B H 0.3111 0.8071 0.1244 0.043 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.3048(6) . ?
Fe1 S2 2.2231(5) . ?
Fe1 S3 2.3032(6) . ?
Fe1 S4 2.2198(5) . ?
Fe1 N1 2.0121(16) . ?
Fe1 C1 1.754(2) . ?
Fe2 S5 2.3089(6) . ?
Fe2 S6 2.2267(5) . ?
Fe2 S7 2.3022(6) . ?
Fe2 S8 2.2233(6) . ?
Fe2 N2 2.0109(16) . ?
Fe2 C21 1.744(2) . ?
Fe3 S9 2.3041(6) . ?
Fe3 S10 2.2226(6) . ?
Fe3 S11 2.2952(6) . ?
Fe3 S12 2.2218(6) . ?
Fe3 N3 2.0089(16) . ?
Fe3 C55 1.763(2) . ?
Fe4 S13 2.3157(6) . ?
Fe4 S14 2.2111(5) . ?
Fe4 S15 2.3064(6) . ?
Fe4 S16 2.2325(5) . ?
Fe4 N4 2.0099(16) . ?
Fe4 C82 1.754(2) . ?
S1 C2 1.750(2) . ?
S2 C7 1.783(2) . ?
S2 C8 1.8215(19) . ?
S3 C20 1.753(2) . ?
S4 C14 1.8188(19) . ?
S4 C15 1.788(2) . ?
S5 C29 1.7560(19) . ?
S6 C34 1.783(2) . ?
S6 C35 1.8205(19) . ?
S7 C47 1.753(2) . ?
S8 C41 1.823(2) . ?
S8 C42 1.784(2) . ?
S9 C74 1.755(2) . ?
S10 C68 1.817(2) . ?
S10 C69 1.786(2) . ?
S11 C56 1.747(2) . ?
S12 C61 1.786(2) . ?
S12 C62 1.824(2) . ?
S13 C83 1.7560(19) . ?
S14 C88 1.775(2) . ?
S14 C89 1.8201(19) . ?
S15 C101 1.7530(19) . ?
S16 C95 1.8199(19) . ?
S16 C96 1.788(2) . ?
O1 C1 1.150(2) . ?
O2 C11 1.349(2) . ?
O2 C22 1.440(2) . ?
O3 C21 1.153(2) . ?
O4 C38 1.355(2) . ?
O4 C48 1.451(3) . ?
O5 C55 1.148(2) . ?
O6 C65 1.352(2) . ?
O6 C75 1.436(3) . ?
O7 C82 1.151(2) . ?
O8 C92 1.353(2) . ?
O8 C102 1.447(2) . ?
N1 C9 1.352(2) . ?
N1 C13 1.353(2) . ?
N2 C36 1.343(2) . ?
N2 C40 1.358(2) . ?
N3 C63 1.345(3) . ?
N3 C67 1.357(3) . ?
N4 C90 1.344(2) . ?
N4 C94 1.359(2) . ?
C2 C3 1.407(3) . ?
C2 C7 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.402(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.497(3) . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 C14 1.496(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.392(3) . ?
C15 C20 1.401(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(3) . ?
C23 C24 1.382(3) . ?
C23 C28 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(3) . ?
C29 C34 1.394(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.497(3) . ?
C36 C37 1.379(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(3) . ?
C38 C39 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(3) . ?
C40 C41 1.505(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.392(3) . ?
C42 C47 1.403(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.402(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.494(3) . ?
C49 C50 1.375(3) . ?
C49 C54 1.389(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(3) . ?
C54 H54 0.9500 . ?
C56 C57 1.407(3) . ?
C56 C61 1.402(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.500(3) . ?
C63 C64 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(3) . ?
C65 C66 1.392(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.369(3) . ?
C67 C68 1.494(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.393(3) . ?
C69 C74 1.394(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.377(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.373(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.411(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.503(3) . ?
C76 C77 1.384(3) . ?
C76 C81 1.384(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.383(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.373(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.390(3) . ?
C81 H81 0.9500 . ?
C83 C84 1.405(3) . ?
C83 C88 1.398(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.378(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.392(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.374(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.395(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.504(3) . ?
C90 C91 1.384(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.392(3) . ?
C92 C93 1.394(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.376(3) . ?
C94 C95 1.494(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.399(3) . ?
C96 C101 1.395(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.377(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.391(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.385(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.405(3) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.501(3) . ?
C103 C104 1.381(3) . ?
C103 C108 1.385(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.379(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.371(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.385(3) . ?
C108 H108 0.9500 . ?
Cl1 C109 1.906(6) . ?
Cl2 C109 1.767(4) . ?
Cl1' C10' 1.810(10) . ?
Cl2' C10' 1.786(10) . ?
Cl3 C110 1.766(3) . ?
Cl4 C110 1.771(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?

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
S2 Fe1 S1 89.98(2) . . ?
S2 Fe1 S3 88.32(2) . . ?
S3 Fe1 S1 178.17(2) . . ?
S4 Fe1 S1 91.48(2) . . ?
S4 Fe1 S2 169.82(2) . . ?
S4 Fe1 S3 90.32(2) . . ?
N1 Fe1 S1 92.05(5) . . ?
N1 Fe1 S2 85.14(5) . . ?
N1 Fe1 S3 88.48(5) . . ?
N1 Fe1 S4 84.74(5) . . ?
C1 Fe1 S1 87.67(7) . . ?
C1 Fe1 S2 97.33(6) . . ?
C1 Fe1 S3 91.88(7) . . ?
C1 Fe1 S4 92.79(6) . . ?
C1 Fe1 N1 177.51(8) . . ?
S6 Fe2 S5 90.17(2) . . ?
S6 Fe2 S7 89.00(2) . . ?
S7 Fe2 S5 178.88(2) . . ?
S8 Fe2 S5 90.42(2) . . ?
S8 Fe2 S6 170.47(2) . . ?
S8 Fe2 S7 90.27(2) . . ?
N2 Fe2 S5 88.81(5) . . ?
N2 Fe2 S6 85.25(5) . . ?
N2 Fe2 S7 90.37(5) . . ?
N2 Fe2 S8 85.26(5) . . ?
C21 Fe2 S5 91.09(7) . . ?
C21 Fe2 S6 95.73(7) . . ?
C21 Fe2 S7 89.73(7) . . ?
C21 Fe2 S8 93.77(7) . . ?
C21 Fe2 N2 179.02(8) . . ?
S10 Fe3 S9 90.37(2) . . ?
S10 Fe3 S11 90.44(2) . . ?
S11 Fe3 S9 178.94(2) . . ?
S12 Fe3 S9 88.55(2) . . ?
S12 Fe3 S10 170.39(2) . . ?
S12 Fe3 S11 90.54(2) . . ?
N3 Fe3 S9 88.48(5) . . ?
N3 Fe3 S10 85.05(5) . . ?
N3 Fe3 S11 90.90(5) . . ?
N3 Fe3 S12 85.38(5) . . ?
C55 Fe3 S9 91.30(7) . . ?
C55 Fe3 S10 94.05(7) . . ?
C55 Fe3 S11 89.33(7) . . ?
C55 Fe3 S12 95.52(7) . . ?
C55 Fe3 N3 179.07(9) . . ?
S14 Fe4 S13 90.24(2) . . ?
S14 Fe4 S15 88.00(2) . . ?
S14 Fe4 S16 170.34(2) . . ?
S15 Fe4 S13 178.15(2) . . ?
S16 Fe4 S13 91.83(2) . . ?
S16 Fe4 S15 89.82(2) . . ?
N4 Fe4 S13 89.64(5) . . ?
N4 Fe4 S14 85.34(5) . . ?
N4 Fe4 S15 89.68(5) . . ?
N4 Fe4 S16 85.24(5) . . ?
C82 Fe4 S13 89.79(7) . . ?
C82 Fe4 S14 93.72(7) . . ?
C82 Fe4 S15 90.87(7) . . ?
C82 Fe4 S16 95.72(7) . . ?
C82 Fe4 N4 178.90(8) . . ?
C2 S1 Fe1 102.88(7) . . ?
C7 S2 Fe1 105.36(7) . . ?
C7 S2 C8 102.73(9) . . ?
C8 S2 Fe1 98.93(6) . . ?
C20 S3 Fe1 102.71(7) . . ?
C14 S4 Fe1 97.97(6) . . ?
C15 S4 Fe1 104.97(7) . . ?
C15 S4 C14 101.18(9) . . ?
C29 S5 Fe2 102.34(7) . . ?
C34 S6 Fe2 104.96(7) . . ?
C34 S6 C35 100.05(9) . . ?
C35 S6 Fe2 97.85(6) . . ?
C47 S7 Fe2 102.98(7) . . ?
C41 S8 Fe2 98.65(6) . . ?
C42 S8 Fe2 105.23(7) . . ?
C42 S8 C41 103.50(9) . . ?
C74 S9 Fe3 102.46(7) . . ?
C68 S10 Fe3 97.97(7) . . ?
C69 S10 Fe3 104.91(7) . . ?
C69 S10 C68 101.50(9) . . ?
C56 S11 Fe3 102.90(7) . . ?
C61 S12 Fe3 105.01(7) . . ?
C61 S12 C62 103.11(10) . . ?
C62 S12 Fe3 99.39(7) . . ?
C83 S13 Fe4 102.27(7) . . ?
C88 S14 Fe4 105.73(7) . . ?
C88 S14 C89 102.93(10) . . ?
C89 S14 Fe4 99.83(6) . . ?
C101 S15 Fe4 103.23(7) . . ?
C95 S16 Fe4 97.81(6) . . ?
C96 S16 Fe4 104.76(7) . . ?
C96 S16 C95 100.18(9) . . ?
C11 O2 C22 117.15(15) . . ?
C38 O4 C48 116.17(16) . . ?
C65 O6 C75 118.22(17) . . ?
C92 O8 C102 118.26(15) . . ?
C9 N1 Fe1 120.75(13) . . ?
C9 N1 C13 118.43(16) . . ?
C13 N1 Fe1 120.40(12) . . ?
C36 N2 Fe2 120.60(13) . . ?
C36 N2 C40 118.16(16) . . ?
C40 N2 Fe2 121.23(13) . . ?
C63 N3 Fe3 120.96(13) . . ?
C63 N3 C67 118.41(17) . . ?
C67 N3 Fe3 120.09(13) . . ?
C90 N4 Fe4 121.71(13) . . ?
C90 N4 C94 117.85(16) . . ?
C94 N4 Fe4 120.34(12) . . ?
O1 C1 Fe1 176.89(18) . . ?
C3 C2 S1 120.40(16) . . ?
C7 C2 S1 122.42(16) . . ?
C7 C2 C3 117.18(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 S2 118.98(15) . . ?
C2 C7 C6 121.59(19) . . ?
C6 C7 S2 119.19(16) . . ?
S2 C8 H8A 109.1 . . ?
S2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 S2 112.65(13) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N1 C9 C8 116.82(16) . . ?
N1 C9 C10 121.96(17) . . ?
C10 C9 C8 121.13(17) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.24(18) . . ?
C11 C10 H10 120.4 . . ?
O2 C11 C10 116.30(17) . . ?
O2 C11 C12 124.61(18) . . ?
C12 C11 C10 119.09(17) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.51(18) . . ?
C13 C12 H12 120.7 . . ?
N1 C13 C12 122.73(17) . . ?
N1 C13 C14 115.69(16) . . ?
C12 C13 C14 121.57(17) . . ?
S4 C14 H14A 109.7 . . ?
S4 C14 H14B 109.7 . . ?
C13 C14 S4 109.85(13) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 S4 118.82(16) . . ?
C16 C15 C20 121.93(19) . . ?
C20 C15 S4 119.22(15) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 S3 122.13(16) . . ?
C15 C20 C19 117.11(19) . . ?
C19 C20 S3 120.75(16) . . ?
O3 C21 Fe2 179.02(19) . . ?
O2 C22 H22A 110.0 . . ?
O2 C22 H22B 110.0 . . ?
O2 C22 C23 108.42(16) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C24 C23 C22 122.56(19) . . ?
C24 C23 C28 119.63(19) . . ?
C28 C23 C22 117.80(19) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.9(2) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 S5 120.40(16) . . ?
C34 C29 S5 122.43(15) . . ?
C34 C29 C30 117.13(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.07(19) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.82(19) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 S6 119.40(14) . . ?
C33 C34 S6 118.49(15) . . ?
C33 C34 C29 122.10(18) . . ?
S6 C35 H35A 109.4 . . ?
S6 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 S6 111.15(13) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
N2 C36 C35 116.32(17) . . ?
N2 C36 C37 123.00(18) . . ?
C37 C36 C35 120.52(17) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.62(18) . . ?
C38 C37 H37 120.7 . . ?
O4 C38 C37 124.51(18) . . ?
O4 C38 C39 116.71(18) . . ?
C37 C38 C39 118.76(18) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.19(18) . . ?
C40 C39 H39 120.4 . . ?
N2 C40 C39 122.15(18) . . ?
N2 C40 C41 115.87(17) . . ?
C39 C40 C41 121.92(17) . . ?
S8 C41 H41A 109.2 . . ?
S8 C41 H41B 109.2 . . ?
C40 C41 S8 112.06(14) . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 S8 118.92(16) . . ?
C43 C42 C47 121.65(18) . . ?
C47 C42 S8 119.20(14) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.31(19) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(2) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 S7 122.13(15) . . ?
C42 C47 C46 117.24(18) . . ?
C46 C47 S7 120.63(16) . . ?
O4 C48 H48A 109.9 . . ?
O4 C48 H48B 109.9 . . ?
O4 C48 C49 108.78(17) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 C54 118.9(2) . . ?
C54 C49 C48 120.6(2) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(2) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(2) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(2) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.7(2) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.1(2) . . ?
C53 C54 H54 120.0 . . ?
O5 C55 Fe3 178.9(2) . . ?
C57 C56 S11 120.63(16) . . ?
C61 C56 S11 122.44(16) . . ?
C61 C56 C57 116.90(19) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(2) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.0(2) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.0(2) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C56 C61 S12 119.10(16) . . ?
C60 C61 S12 118.94(16) . . ?
C60 C61 C56 121.79(19) . . ?
S12 C62 H62A 109.0 . . ?
S12 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 S12 113.01(14) . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
N3 C63 C62 117.11(17) . . ?
N3 C63 C64 122.25(18) . . ?
C64 C63 C62 120.56(18) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.74(19) . . ?
C65 C64 H64 120.6 . . ?
O6 C65 C64 125.86(19) . . ?
O6 C65 C66 115.02(19) . . ?
C64 C65 C66 119.10(19) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.06(19) . . ?
C67 C66 H66 120.5 . . ?
N3 C67 C66 122.23(18) . . ?
N3 C67 C68 115.97(17) . . ?
C66 C67 C68 121.80(18) . . ?
S10 C68 H68A 109.7 . . ?
S10 C68 H68B 109.7 . . ?
C67 C68 S10 110.00(14) . . ?
C67 C68 H68A 109.7 . . ?
C67 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C70 C69 S10 118.63(16) . . ?
C70 C69 C74 122.06(19) . . ?
C74 C69 S10 119.27(15) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.7(2) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.3(2) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 121.1(2) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.7(2) . . ?
C74 C73 H73 119.6 . . ?
C69 C74 S9 122.51(15) . . ?
C69 C74 C73 117.12(19) . . ?
C73 C74 S9 120.36(16) . . ?
O6 C75 H75A 110.0 . . ?
O6 C75 H75B 110.0 . . ?
O6 C75 C76 108.67(18) . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
C77 C76 C75 118.0(2) . . ?
C81 C76 C75 122.7(2) . . ?
C81 C76 C77 119.3(2) . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.3(3) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.2(3) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.7(2) . . ?
C80 C79 H79 120.2 . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.4(3) . . ?
C81 C80 H80 119.8 . . ?
C76 C81 C80 120.1(2) . . ?
C76 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
O7 C82 Fe4 178.21(18) . . ?
C84 C83 S13 120.74(16) . . ?
C88 C83 S13 122.42(15) . . ?
C88 C83 C84 116.81(18) . . ?
C83 C84 H84 119.5 . . ?
C85 C84 C83 121.1(2) . . ?
C85 C84 H84 119.5 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.9(2) . . ?
C86 C85 H85 119.6 . . ?
C85 C86 H86 120.3 . . ?
C87 C86 C85 119.48(19) . . ?
C87 C86 H86 120.3 . . ?
C86 C87 H87 120.2 . . ?
C86 C87 C88 119.6(2) . . ?
C88 C87 H87 120.2 . . ?
C83 C88 S14 119.26(14) . . ?
C87 C88 S14 118.47(16) . . ?
C87 C88 C83 122.14(19) . . ?
S14 C89 H89A 109.1 . . ?
S14 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 S14 112.36(13) . . ?
C90 C89 H89A 109.1 . . ?
C90 C89 H89B 109.1 . . ?
N4 C90 C89 116.55(17) . . ?
N4 C90 C91 123.17(18) . . ?
C91 C90 C89 120.17(17) . . ?
C90 C91 H91 120.8 . . ?
C90 C91 C92 118.35(18) . . ?
C92 C91 H91 120.8 . . ?
O8 C92 C91 125.23(18) . . ?
O8 C92 C93 115.88(17) . . ?
C91 C92 C93 118.88(17) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 C92 119.15(17) . . ?
C94 C93 H93 120.4 . . ?
N4 C94 C93 122.30(17) . . ?
N4 C94 C95 115.99(16) . . ?
C93 C94 C95 121.67(17) . . ?
S16 C95 H95A 109.5 . . ?
S16 C95 H95B 109.5 . . ?
C94 C95 S16 110.93(13) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 108.0 . . ?
C97 C96 S16 118.74(16) . . ?
C101 C96 S16 119.67(14) . . ?
C101 C96 C97 121.56(18) . . ?
C96 C97 H97 120.1 . . ?
C98 C97 C96 119.9(2) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 120.2 . . ?
C97 C98 C99 119.68(19) . . ?
C99 C98 H98 120.2 . . ?
C98 C99 H99 119.8 . . ?
C100 C99 C98 120.4(2) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 119.5 . . ?
C99 C100 C101 121.1(2) . . ?
C101 C100 H100 119.5 . . ?
C96 C101 S15 121.74(15) . . ?
C96 C101 C100 117.39(18) . . ?
C100 C101 S15 120.87(16) . . ?
O8 C102 H10A 110.5 . . ?
O8 C102 H10B 110.5 . . ?
O8 C102 C103 106.14(16) . . ?
H10A C102 H10B 108.7 . . ?
C103 C102 H10A 110.5 . . ?
C103 C102 H10B 110.5 . . ?
C104 C103 C102 121.06(19) . . ?
C104 C103 C108 118.5(2) . . ?
C108 C103 C102 120.4(2) . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C105 121.0(2) . . ?
C105 C104 H104 119.5 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0(2) . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.3 . . ?
C107 C106 C105 119.4(2) . . ?
C107 C106 H106 120.3 . . ?
C106 C107 H107 119.6 . . ?
C106 C107 C108 120.7(2) . . ?
C108 C107 H107 119.6 . . ?
C103 C108 C107 120.4(2) . . ?
C103 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
Cl2 C109 Cl1 105.8(3) . . ?
Cl2' C10' Cl1' 106.8(8) . . ?
Cl3 C110 Cl4 111.15(13) . . ?
Cl3 C110 H11A 109.4 . . ?
Cl3 C110 H11B 109.4 . . ?
Cl4 C110 H11A 109.4 . . ?
Cl4 C110 H11B 109.4 . . ?
H11A C110 H11B 108.0 . . ?

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
Fe1 S1 C2 C3 -179.12(15) . . . . ?
Fe1 S1 C2 C7 1.52(17) . . . . ?
Fe1 S2 C7 C2 -6.11(16) . . . . ?
Fe1 S2 C7 C6 179.44(14) . . . . ?
Fe1 S2 C8 C9 -22.70(15) . . . . ?
Fe1 S3 C20 C15 4.65(17) . . . . ?
Fe1 S3 C20 C19 -176.60(15) . . . . ?
Fe1 S4 C14 C13 -34.19(14) . . . . ?
Fe1 S4 C15 C16 175.25(15) . . . . ?
Fe1 S4 C15 C20 -6.50(17) . . . . ?
Fe1 N1 C9 C8 5.3(2) . . . . ?
Fe1 N1 C9 C10 -171.42(15) . . . . ?
Fe1 N1 C13 C12 170.32(15) . . . . ?
Fe1 N1 C13 C14 -10.9(2) . . . . ?
Fe2 S5 C29 C30 -175.48(15) . . . . ?
Fe2 S5 C29 C34 6.98(17) . . . . ?
Fe2 S6 C34 C29 -4.47(17) . . . . ?
Fe2 S6 C34 C33 176.35(14) . . . . ?
Fe2 S6 C35 C36 -30.30(14) . . . . ?
Fe2 S7 C47 C42 -0.89(17) . . . . ?
Fe2 S7 C47 C46 178.10(15) . . . . ?
Fe2 S8 C41 C40 -26.88(14) . . . . ?
Fe2 S8 C42 C43 -179.52(14) . . . . ?
Fe2 S8 C42 C47 -4.91(17) . . . . ?
Fe2 N2 C36 C35 -7.9(2) . . . . ?
Fe2 N2 C36 C37 176.70(15) . . . . ?
Fe2 N2 C40 C39 -179.96(15) . . . . ?
Fe2 N2 C40 C41 -2.7(2) . . . . ?
Fe3 S9 C74 C69 -3.93(17) . . . . ?
Fe3 S9 C74 C73 177.02(14) . . . . ?
Fe3 S10 C68 C67 33.46(15) . . . . ?
Fe3 S10 C69 C70 -176.76(15) . . . . ?
Fe3 S10 C69 C74 5.54(17) . . . . ?
Fe3 S11 C56 C57 -178.31(15) . . . . ?
Fe3 S11 C56 C61 -0.19(18) . . . . ?
Fe3 S12 C61 C56 1.19(17) . . . . ?
Fe3 S12 C61 C60 176.42(14) . . . . ?
Fe3 S12 C62 C63 17.28(16) . . . . ?
Fe3 N3 C63 C62 -9.5(2) . . . . ?
Fe3 N3 C63 C64 167.26(15) . . . . ?
Fe3 N3 C67 C66 -168.44(16) . . . . ?
Fe3 N3 C67 C68 11.5(2) . . . . ?
Fe4 S13 C83 C84 -174.63(14) . . . . ?
Fe4 S13 C83 C88 3.30(17) . . . . ?
Fe4 S14 C88 C83 0.41(17) . . . . ?
Fe4 S14 C88 C87 176.35(14) . . . . ?
Fe4 S14 C89 C90 20.80(15) . . . . ?
Fe4 S15 C101 C96 -2.48(17) . . . . ?
Fe4 S15 C101 C100 177.28(15) . . . . ?
Fe4 S16 C95 C94 31.69(13) . . . . ?
Fe4 S16 C96 C97 -173.42(14) . . . . ?
Fe4 S16 C96 C101 8.76(16) . . . . ?
Fe4 N4 C90 C89 0.6(2) . . . . ?
Fe4 N4 C90 C91 176.76(15) . . . . ?
Fe4 N4 C94 C93 -171.94(14) . . . . ?
Fe4 N4 C94 C95 10.1(2) . . . . ?
S1 Fe1 S2 C7 5.33(7) . . . . ?
S1 Fe1 S2 C8 111.27(7) . . . . ?
S1 Fe1 S3 C20 -175(27) . . . . ?
S1 Fe1 S4 C14 -69.40(7) . . . . ?
S1 Fe1 S4 C15 -173.29(7) . . . . ?
S1 Fe1 N1 C9 -106.86(14) . . . . ?
S1 Fe1 N1 C13 80.72(14) . . . . ?
S1 Fe1 C1 O1 -63(3) . . . . ?
S1 C2 C3 C4 -178.73(17) . . . . ?
S1 C2 C7 S2 3.1(2) . . . . ?
S1 C2 C7 C6 177.42(15) . . . . ?
S2 Fe1 S1 C2 -4.06(7) . . . . ?
S2 Fe1 S3 C20 163.35(7) . . . . ?
S2 Fe1 S4 C14 28.75(15) . . . . ?
S2 Fe1 S4 C15 -75.13(15) . . . . ?
S2 Fe1 N1 C9 -17.06(14) . . . . ?
S2 Fe1 N1 C13 170.53(14) . . . . ?
S2 Fe1 C1 O1 -153(3) . . . . ?
S2 C8 C9 N1 13.8(2) . . . . ?
S2 C8 C9 C10 -169.43(16) . . . . ?
S3 Fe1 S1 C2 -25.7(7) . . . . ?
S3 Fe1 S2 C7 -175.34(7) . . . . ?
S3 Fe1 S2 C8 -69.41(7) . . . . ?
S3 Fe1 S4 C14 110.97(7) . . . . ?
S3 Fe1 S4 C15 7.08(7) . . . . ?
S3 Fe1 N1 C9 71.38(14) . . . . ?
S3 Fe1 N1 C13 -101.03(14) . . . . ?
S3 Fe1 C1 O1 119(3) . . . . ?
S4 Fe1 S1 C2 165.87(7) . . . . ?
S4 Fe1 S2 C7 -92.95(14) . . . . ?
S4 Fe1 S2 C8 12.98(16) . . . . ?
S4 Fe1 S3 C20 -6.57(7) . . . . ?
S4 Fe1 N1 C9 161.84(15) . . . . ?
S4 Fe1 N1 C13 -10.57(14) . . . . ?
S4 Fe1 C1 O1 28(3) . . . . ?
S4 C15 C16 C17 177.81(17) . . . . ?
S4 C15 C20 S3 1.1(2) . . . . ?
S4 C15 C20 C19 -177.67(15) . . . . ?
S5 Fe2 S6 C34 6.62(7) . . . . ?
S5 Fe2 S6 C35 109.28(7) . . . . ?
S5 Fe2 S7 C47 126.6(12) . . . . ?
S5 Fe2 S8 C41 -69.19(7) . . . . ?
S5 Fe2 S8 C42 -175.82(7) . . . . ?
S5 Fe2 N2 C36 -101.06(14) . . . . ?
S5 Fe2 N2 C40 77.59(14) . . . . ?
S5 Fe2 C21 O3 -99(13) . . . . ?
S5 C29 C30 C31 -176.90(17) . . . . ?
S5 C29 C34 S6 -2.0(2) . . . . ?
S5 C29 C34 C33 177.18(15) . . . . ?
S6 Fe2 S5 C29 -7.26(7) . . . . ?
S6 Fe2 S7 C47 168.79(7) . . . . ?
S6 Fe2 S8 C41 24.35(16) . . . . ?
S6 Fe2 S8 C42 -82.28(15) . . . . ?
S6 Fe2 N2 C36 -10.79(14) . . . . ?
S6 Fe2 N2 C40 167.86(14) . . . . ?
S6 Fe2 C21 O3 170(100) . . . . ?
S6 C35 C36 N2 27.4(2) . . . . ?
S6 C35 C36 C37 -157.12(16) . . . . ?
S7 Fe2 S5 C29 34.9(12) . . . . ?
S7 Fe2 S6 C34 -172.63(7) . . . . ?
S7 Fe2 S6 C35 -69.97(7) . . . . ?
S7 Fe2 S8 C41 109.93(7) . . . . ?
S7 Fe2 S8 C42 3.30(7) . . . . ?
S7 Fe2 N2 C36 78.18(14) . . . . ?
S7 Fe2 N2 C40 -103.17(14) . . . . ?
S7 Fe2 C21 O3 81(13) . . . . ?
S8 Fe2 S5 C29 163.23(7) . . . . ?
S8 Fe2 S6 C34 -86.94(15) . . . . ?
S8 Fe2 S6 C35 15.72(16) . . . . ?
S8 Fe2 S7 C47 -1.71(7) . . . . ?
S8 Fe2 N2 C36 168.42(14) . . . . ?
S8 Fe2 N2 C40 -12.93(14) . . . . ?
S8 Fe2 C21 O3 -9(13) . . . . ?
S8 C42 C43 C44 175.60(15) . . . . ?
S8 C42 C47 S7 4.0(2) . . . . ?
S8 C42 C47 C46 -175.00(14) . . . . ?
S9 Fe3 S10 C68 -110.23(7) . . . . ?
S9 Fe3 S10 C69 -6.01(7) . . . . ?
S9 Fe3 S11 C56 -30.1(13) . . . . ?
S9 Fe3 S12 C61 178.47(7) . . . . ?
S9 Fe3 S12 C62 72.07(8) . . . . ?
S9 Fe3 N3 C63 -71.27(14) . . . . ?
S9 Fe3 N3 C67 100.18(14) . . . . ?
S9 Fe3 C55 O5 -107(12) . . . . ?
S10 Fe3 S9 C74 5.55(7) . . . . ?
S10 Fe3 S11 C56 -169.73(7) . . . . ?
S10 Fe3 S12 C61 94.82(15) . . . . ?
S10 Fe3 S12 C62 -11.59(17) . . . . ?
S10 Fe3 N3 C63 -161.77(15) . . . . ?
S10 Fe3 N3 C67 9.68(14) . . . . ?
S10 Fe3 C55 O5 -16(12) . . . . ?
S10 C69 C70 C71 -177.73(17) . . . . ?
S10 C69 C74 S9 -1.0(2) . . . . ?
S10 C69 C74 C73 178.10(14) . . . . ?
S11 Fe3 S9 C74 -134.1(13) . . . . ?
S11 Fe3 S10 C68 69.08(7) . . . . ?
S11 Fe3 S10 C69 173.30(7) . . . . ?
S11 Fe3 S12 C61 -0.99(7) . . . . ?
S11 Fe3 S12 C62 -107.39(8) . . . . ?
S11 Fe3 N3 C63 107.87(14) . . . . ?
S11 Fe3 N3 C67 -80.68(14) . . . . ?
S11 Fe3 C55 O5 74(12) . . . . ?
S11 C56 C57 C58 176.30(16) . . . . ?
S11 C56 C61 S12 -0.7(2) . . . . ?
S11 C56 C61 C60 -175.78(15) . . . . ?
S12 Fe3 S9 C74 -164.90(7) . . . . ?
S12 Fe3 S10 C68 -26.74(16) . . . . ?
S12 Fe3 S10 C69 77.49(16) . . . . ?
S12 Fe3 S11 C56 0.72(7) . . . . ?
S12 Fe3 N3 C63 17.40(14) . . . . ?
S12 Fe3 N3 C67 -171.15(14) . . . . ?
S12 Fe3 C55 O5 165(99) . . . . ?
S12 C62 C63 N3 -7.3(2) . . . . ?
S12 C62 C63 C64 175.84(16) . . . . ?
S13 Fe4 S14 C88 1.22(7) . . . . ?
S13 Fe4 S14 C89 -105.32(7) . . . . ?
S13 Fe4 S15 C101 -147.3(7) . . . . ?
S13 Fe4 S16 C95 68.72(7) . . . . ?
S13 Fe4 S16 C96 171.47(7) . . . . ?
S13 Fe4 N4 C90 101.49(14) . . . . ?
S13 Fe4 N4 C94 -82.14(14) . . . . ?
S13 Fe4 C82 O7 -72(6) . . . . ?
S13 C83 C84 C85 177.20(16) . . . . ?
S13 C83 C88 S14 -2.7(2) . . . . ?
S13 C83 C88 C87 -178.46(16) . . . . ?
S14 Fe4 S13 C83 -2.21(7) . . . . ?
S14 Fe4 S15 C101 -164.56(7) . . . . ?
S14 Fe4 S16 C95 -33.57(16) . . . . ?
S14 Fe4 S16 C96 69.18(15) . . . . ?
S14 Fe4 N4 C90 11.22(14) . . . . ?
S14 Fe4 N4 C94 -172.41(14) . . . . ?
S14 Fe4 C82 O7 18(6) . . . . ?
S14 C89 C90 N4 -15.8(2) . . . . ?
S14 C89 C90 C91 167.96(15) . . . . ?
S15 Fe4 S13 C83 -19.4(7) . . . . ?
S15 Fe4 S14 C88 -179.32(7) . . . . ?
S15 Fe4 S14 C89 74.14(7) . . . . ?
S15 Fe4 S16 C95 -110.45(7) . . . . ?
S15 Fe4 S16 C96 -7.70(7) . . . . ?
S15 Fe4 N4 C90 -76.79(14) . . . . ?
S15 Fe4 N4 C94 99.57(14) . . . . ?
S15 Fe4 C82 O7 106(6) . . . . ?
S16 Fe4 S13 C83 -172.78(7) . . . . ?
S16 Fe4 S14 C88 103.64(15) . . . . ?
S16 Fe4 S14 C89 -2.90(16) . . . . ?
S16 Fe4 S15 C101 6.03(7) . . . . ?
S16 Fe4 N4 C90 -166.64(14) . . . . ?
S16 Fe4 N4 C94 9.73(13) . . . . ?
S16 Fe4 C82 O7 -164(6) . . . . ?
S16 C96 C97 C98 -177.03(15) . . . . ?
S16 C96 C101 S15 -4.3(2) . . . . ?
S16 C96 C101 C100 175.97(14) . . . . ?
O2 C11 C12 C13 179.76(18) . . . . ?
O2 C22 C23 C24 -20.5(3) . . . . ?
O2 C22 C23 C28 160.11(18) . . . . ?
O4 C38 C39 C40 179.66(18) . . . . ?
O4 C48 C49 C50 101.5(2) . . . . ?
O4 C48 C49 C54 -79.5(3) . . . . ?
O6 C65 C66 C67 174.63(19) . . . . ?
O6 C75 C76 C77 -179.0(2) . . . . ?
O6 C75 C76 C81 2.0(3) . . . . ?
O8 C92 C93 C94 179.98(17) . . . . ?
O8 C102 C103 C104 91.5(2) . . . . ?
O8 C102 C103 C108 -86.6(2) . . . . ?
N1 Fe1 S1 C2 81.08(8) . . . . ?
N1 Fe1 S2 C7 -86.73(8) . . . . ?
N1 Fe1 S2 C8 19.20(8) . . . . ?
N1 Fe1 S3 C20 78.17(8) . . . . ?
N1 Fe1 S4 C14 22.52(8) . . . . ?
N1 Fe1 S4 C15 -81.36(8) . . . . ?
N1 Fe1 C1 O1 21(5) . . . . ?
N1 C9 C10 C11 0.7(3) . . . . ?
N1 C13 C14 S4 31.8(2) . . . . ?
N2 Fe2 S5 C29 77.99(8) . . . . ?
N2 Fe2 S6 C34 -82.18(8) . . . . ?
N2 Fe2 S6 C35 20.49(8) . . . . ?
N2 Fe2 S7 C47 83.55(8) . . . . ?
N2 Fe2 S8 C41 19.58(8) . . . . ?
N2 Fe2 S8 C42 -87.05(8) . . . . ?
N2 Fe2 C21 O3 -15(16) . . . . ?
N2 C36 C37 C38 3.3(3) . . . . ?
N2 C40 C41 S8 21.5(2) . . . . ?
N3 Fe3 S9 C74 -79.49(8) . . . . ?
N3 Fe3 S10 C68 -21.79(8) . . . . ?
N3 Fe3 S10 C69 82.44(8) . . . . ?
N3 Fe3 S11 C56 -84.67(8) . . . . ?
N3 Fe3 S12 C61 89.87(8) . . . . ?
N3 Fe3 S12 C62 -16.53(9) . . . . ?
N3 Fe3 C55 O5 -30(15) . . . . ?
N3 C63 C64 C65 1.3(3) . . . . ?
N3 C67 C68 S10 -31.7(2) . . . . ?
N4 Fe4 S13 C83 -87.56(8) . . . . ?
N4 Fe4 S14 C88 90.84(8) . . . . ?
N4 Fe4 S14 C89 -15.70(8) . . . . ?
N4 Fe4 S15 C101 -79.21(8) . . . . ?
N4 Fe4 S16 C95 -20.76(8) . . . . ?
N4 Fe4 S16 C96 81.99(8) . . . . ?
N4 Fe4 C82 O7 -13(10) . . . . ?
N4 C90 C91 C92 -4.2(3) . . . . ?
N4 C94 C95 S16 -29.7(2) . . . . ?
C1 Fe1 S1 C2 -101.39(9) . . . . ?
C1 Fe1 S2 C7 92.98(9) . . . . ?
C1 Fe1 S2 C8 -161.08(10) . . . . ?
C1 Fe1 S3 C20 -99.37(9) . . . . ?
C1 Fe1 S4 C14 -157.14(9) . . . . ?
C1 Fe1 S4 C15 98.97(9) . . . . ?
C1 Fe1 N1 C9 169.6(19) . . . . ?
C1 Fe1 N1 C13 -3(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C2 C7 S2 -176.28(15) . . . . ?
C3 C2 C7 C6 -2.0(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 S2 176.22(16) . . . . ?
C5 C6 C7 C2 1.9(3) . . . . ?
C7 S2 C8 C9 85.39(16) . . . . ?
C7 C2 C3 C4 0.7(3) . . . . ?
C8 S2 C7 C2 -109.24(16) . . . . ?
C8 S2 C7 C6 76.31(17) . . . . ?
C8 C9 C10 C11 -175.95(18) . . . . ?
C9 N1 C13 C12 -2.3(3) . . . . ?
C9 N1 C13 C14 176.53(17) . . . . ?
C9 C10 C11 O2 179.15(18) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 O2 C22 C23 175.99(17) . . . . ?
C11 C12 C13 N1 1.5(3) . . . . ?
C11 C12 C13 C14 -177.21(18) . . . . ?
C12 C13 C14 S4 -149.43(16) . . . . ?
C13 N1 C9 C8 177.90(17) . . . . ?
C13 N1 C9 C10 1.1(3) . . . . ?
C14 S4 C15 C16 73.77(18) . . . . ?
C14 S4 C15 C20 -107.99(16) . . . . ?
C15 S4 C14 C13 72.88(15) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C15 C20 S3 179.31(16) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 S3 -178.91(17) . . . . ?
C18 C19 C20 C15 -0.1(3) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
C21 Fe2 S5 C29 -102.99(9) . . . . ?
C21 Fe2 S6 C34 97.73(9) . . . . ?
C21 Fe2 S6 C35 -159.60(9) . . . . ?
C21 Fe2 S7 C47 -95.48(9) . . . . ?
C21 Fe2 S8 C41 -160.32(9) . . . . ?
C21 Fe2 S8 C42 93.05(9) . . . . ?
C21 Fe2 N2 C36 174(46) . . . . ?
C21 Fe2 N2 C40 -7(5) . . . . ?
C22 O2 C11 C10 -173.97(17) . . . . ?
C22 O2 C11 C12 6.6(3) . . . . ?
C22 C23 C24 C25 -179.9(2) . . . . ?
C22 C23 C28 C27 179.5(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C23 0.4(3) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C30 C29 C34 S6 -179.57(15) . . . . ?
C30 C29 C34 C33 -0.4(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C33 C34 S6 179.34(15) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C34 S6 C35 C36 76.50(15) . . . . ?
C34 C29 C30 C31 0.8(3) . . . . ?
C35 S6 C34 C29 -105.49(16) . . . . ?
C35 S6 C34 C33 75.34(16) . . . . ?
C35 C36 C37 C38 -171.87(18) . . . . ?
C36 N2 C40 C39 -1.3(3) . . . . ?
C36 N2 C40 C41 176.00(17) . . . . ?
C36 C37 C38 O4 177.19(19) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C37 C38 C39 C40 -1.6(3) . . . . ?
C38 O4 C48 C49 -177.35(18) . . . . ?
C38 C39 C40 N2 3.1(3) . . . . ?
C38 C39 C40 C41 -174.07(18) . . . . ?
C39 C40 C41 S8 -161.16(16) . . . . ?
C40 N2 C36 C35 173.40(17) . . . . ?
C40 N2 C36 C37 -2.0(3) . . . . ?
C41 S8 C42 C43 77.43(17) . . . . ?
C41 S8 C42 C47 -107.96(16) . . . . ?
C42 S8 C41 C40 81.17(15) . . . . ?
C42 C43 C44 C45 -1.3(3) . . . . ?
C43 C42 C47 S7 178.48(15) . . . . ?
C43 C42 C47 C46 -0.5(3) . . . . ?
C43 C44 C45 C46 1.0(3) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C45 C46 C47 S7 -178.82(16) . . . . ?
C45 C46 C47 C42 0.2(3) . . . . ?
C47 C42 C43 C44 1.1(3) . . . . ?
C48 O4 C38 C37 -0.3(3) . . . . ?
C48 O4 C38 C39 178.40(19) . . . . ?
C48 C49 C50 C51 178.8(2) . . . . ?
C48 C49 C54 C53 180.0(2) . . . . ?
C49 C50 C51 C52 1.4(4) . . . . ?
C50 C49 C54 C53 -1.0(3) . . . . ?
C50 C51 C52 C53 -1.4(4) . . . . ?
C51 C52 C53 C54 0.2(4) . . . . ?
C52 C53 C54 C49 1.0(3) . . . . ?
C54 C49 C50 C51 -0.2(4) . . . . ?
C55 Fe3 S9 C74 99.61(9) . . . . ?
C55 Fe3 S10 C68 158.44(9) . . . . ?
C55 Fe3 S10 C69 -97.34(9) . . . . ?
C55 Fe3 S11 C56 96.23(10) . . . . ?
C55 Fe3 S12 C61 -90.37(9) . . . . ?
C55 Fe3 S12 C62 163.23(10) . . . . ?
C55 Fe3 N3 C63 -148(5) . . . . ?
C55 Fe3 N3 C67 24(5) . . . . ?
C56 C57 C58 C59 0.4(3) . . . . ?
C57 C56 C61 S12 177.50(15) . . . . ?
C57 C56 C61 C60 2.4(3) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C58 C59 C60 C61 -0.2(3) . . . . ?
C59 C60 C61 S12 -176.47(16) . . . . ?
C59 C60 C61 C56 -1.4(3) . . . . ?
C61 S12 C62 C63 -90.67(17) . . . . ?
C61 C56 C57 C58 -1.9(3) . . . . ?
C62 S12 C61 C56 104.84(17) . . . . ?
C62 S12 C61 C60 -79.93(17) . . . . ?
C62 C63 C64 C65 178.01(19) . . . . ?
C63 N3 C67 C66 3.2(3) . . . . ?
C63 N3 C67 C68 -176.81(17) . . . . ?
C63 C64 C65 O6 -175.5(2) . . . . ?
C63 C64 C65 C66 2.8(3) . . . . ?
C64 C65 C66 C67 -3.8(3) . . . . ?
C65 O6 C75 C76 171.93(18) . . . . ?
C65 C66 C67 N3 0.8(3) . . . . ?
C65 C66 C67 C68 -179.12(19) . . . . ?
C66 C67 C68 S10 148.26(17) . . . . ?
C67 N3 C63 C62 178.89(18) . . . . ?
C67 N3 C63 C64 -4.3(3) . . . . ?
C68 S10 C69 C70 -75.18(18) . . . . ?
C68 S10 C69 C74 107.11(16) . . . . ?
C69 S10 C68 C67 -73.62(16) . . . . ?
C69 C70 C71 C72 -0.1(3) . . . . ?
C70 C69 C74 S9 -178.60(16) . . . . ?
C70 C69 C74 C73 0.5(3) . . . . ?
C70 C71 C72 C73 -0.1(3) . . . . ?
C71 C72 C73 C74 0.5(3) . . . . ?
C72 C73 C74 S9 178.42(16) . . . . ?
C72 C73 C74 C69 -0.7(3) . . . . ?
C74 C69 C70 C71 -0.1(3) . . . . ?
C75 O6 C65 C64 9.6(3) . . . . ?
C75 O6 C65 C66 -168.77(19) . . . . ?
C75 C76 C77 C78 -180.0(3) . . . . ?
C75 C76 C81 C80 179.7(2) . . . . ?
C76 C77 C78 C79 0.5(5) . . . . ?
C77 C76 C81 C80 0.7(4) . . . . ?
C77 C78 C79 C80 0.2(5) . . . . ?
C78 C79 C80 C81 -0.4(4) . . . . ?
C79 C80 C81 C76 0.0(4) . . . . ?
C81 C76 C77 C78 -0.9(4) . . . . ?
C82 Fe4 S13 C83 91.50(9) . . . . ?
C82 Fe4 S14 C88 -88.58(9) . . . . ?
C82 Fe4 S14 C89 164.88(10) . . . . ?
C82 Fe4 S15 C101 101.75(9) . . . . ?
C82 Fe4 S16 C95 158.70(9) . . . . ?
C82 Fe4 S16 C96 -98.56(9) . . . . ?
C82 Fe4 N4 C90 43(4) . . . . ?
C82 Fe4 N4 C94 -141(4) . . . . ?
C83 C84 C85 C86 1.8(3) . . . . ?
C84 C83 C88 S14 175.32(14) . . . . ?
C84 C83 C88 C87 -0.5(3) . . . . ?
C84 C85 C86 C87 -1.5(3) . . . . ?
C85 C86 C87 C88 0.2(3) . . . . ?
C86 C87 C88 S14 -175.05(16) . . . . ?
C86 C87 C88 C83 0.8(3) . . . . ?
C88 S14 C89 C90 -87.99(16) . . . . ?
C88 C83 C84 C85 -0.8(3) . . . . ?
C89 S14 C88 C83 104.69(16) . . . . ?
C89 S14 C88 C87 -79.37(17) . . . . ?
C89 C90 C91 C92 171.79(18) . . . . ?
C90 N4 C94 C93 4.6(3) . . . . ?
C90 N4 C94 C95 -173.37(16) . . . . ?
C90 C91 C92 O8 -175.34(18) . . . . ?
C90 C91 C92 C93 3.4(3) . . . . ?
C91 C92 C93 C94 1.1(3) . . . . ?
C92 O8 C102 C103 -176.25(17) . . . . ?
C92 C93 C94 N4 -5.3(3) . . . . ?
C92 C93 C94 C95 172.53(18) . . . . ?
C93 C94 C95 S16 152.38(16) . . . . ?
C94 N4 C90 C89 -175.85(17) . . . . ?
C94 N4 C90 C91 0.3(3) . . . . ?
C95 S16 C96 C97 -72.46(16) . . . . ?
C95 S16 C96 C101 109.72(16) . . . . ?
C96 S16 C95 C94 -74.92(14) . . . . ?
C96 C97 C98 C99 1.2(3) . . . . ?
C97 C96 C101 S15 177.98(15) . . . . ?
C97 C96 C101 C100 -1.8(3) . . . . ?
C97 C98 C99 C100 -2.0(3) . . . . ?
C98 C99 C100 C101 0.9(3) . . . . ?
C99 C100 C101 S15 -178.80(16) . . . . ?
C99 C100 C101 C96 1.0(3) . . . . ?
C101 C96 C97 C98 0.7(3) . . . . ?
C102 O8 C92 C91 -7.7(3) . . . . ?
C102 O8 C92 C93 173.59(17) . . . . ?
C102 C103 C104 C105 -177.52(19) . . . . ?
C102 C103 C108 C107 178.2(2) . . . . ?
C103 C104 C105 C106 -0.8(3) . . . . ?
C104 C103 C108 C107 0.1(4) . . . . ?
C104 C105 C106 C107 0.3(3) . . . . ?
C105 C106 C107 C108 0.3(4) . . . . ?
C106 C107 C108 C103 -0.5(4) . . . . ?
C108 C103 C104 C105 0.6(3) . . . . ?

_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1451289'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H17 Fe N O S5'
_chemical_formula_sum            'C21 H17 Fe N O S5'
_chemical_formula_weight         515.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.560(2)
_cell_length_b                   11.0529(14)
_cell_length_c                   20.512(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.173(3)
_cell_angle_gamma                90.00
_cell_volume                     4204.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7648
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2112
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44197
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9439
	          2theta: -15.0749
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9439
	          2theta: -15.0749
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9439
	          2theta: -15.0749
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.004217
_diffrn_orient_matrix_UB_12      0.049141
_diffrn_orient_matrix_UB_13      -0.021780
_diffrn_orient_matrix_UB_21      -0.090196
_diffrn_orient_matrix_UB_22      0.006308
_diffrn_orient_matrix_UB_23      -0.003232
_diffrn_orient_matrix_UB_31      -0.000070
_diffrn_orient_matrix_UB_32      0.021456
_diffrn_orient_matrix_UB_33      0.043817
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6341
_reflns_number_total             7385
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.147
_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)+(0.0356P)²+7.1667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0929
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C41-S7 = C41-S6
 1.74 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C42 \\sim S6 \\sim S7: within 3.8A with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(S7) = Uanis(S6)
4. Others
 Sof(S6)=Sof(H6a)=Sof(H6b)=Sof(H6c)=1-FVAR(1)
 Sof(S7)=Sof(H42a)=Sof(H42b)=Sof(H42c)=FVAR(1)
5.a Riding coordinates:
 C42(H42a,H42b,H42c), C42(H6a,H6b,H6c)
5.b Secondary CH2 refined with riding coordinates:
 C36(H36a,H36b), C35(H35a,H35b), C14(H14a,H14b), C15(H15a,H15b)
5.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C26(H26), C25(H25), C40(H40), C39(H39), C34(H34),
 C33(H33), C32(H32), C31(H31), C13(H13), C12(H12), C11(H11), C10(H10), C20(H20),
  C18(H18), C4(H4), C5(H5), C6(H6), C7(H7)
5.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe2 Fe 0.81427(2) -0.06418(4) 0.12395(2) 0.01984(12) Uani 1 d . . . .
Fe1 Fe 0.31189(2) 0.11407(4) 0.28804(2) 0.01926(12) Uani 1 d . . . .
S9 S 0.93072(4) -0.01728(8) 0.09848(4) 0.0260(2) Uani 1 d . . . .
S8 S 0.83483(4) 0.00786(8) 0.22415(4) 0.02345(19) Uani 1 d . . . .
S10 S 0.78430(4) -0.09871(8) 0.01920(4) 0.0255(2) Uani 1 d . . . .
S11 S 0.69868(4) -0.11382(8) 0.15119(4) 0.02304(19) Uani 1 d . . . .
S4 S 0.22503(4) 0.23127(8) 0.33456(4) 0.02332(19) Uani 1 d . . . .
S3 S 0.26347(4) -0.05332(8) 0.32717(4) 0.02409(19) Uani 1 d . . . .
S5 S 0.46989(5) 0.17023(9) 0.57622(4) 0.0301(2) Uani 1 d . . . .
S1 S 0.37038(4) 0.28269(7) 0.26348(4) 0.02039(18) Uani 1 d . . . .
S2 S 0.40187(4) 0.00000(8) 0.24489(4) 0.02439(19) Uani 1 d . . . .
O2 O 0.86101(17) -0.3084(2) 0.15596(16) 0.0521(8) Uani 1 d . . . .
O1 O 0.22577(13) 0.1001(3) 0.16723(12) 0.0340(6) Uani 1 d . . . .
N2 N 0.78505(13) 0.1068(2) 0.10294(13) 0.0195(6) Uani 1 d A . . .
N1 N 0.36774(13) 0.1213(2) 0.37412(13) 0.0193(6) Uani 1 d . . . .
C22 C 0.8427(2) -0.2123(3) 0.14299(19) 0.0321(9) Uani 1 d . . . .
C23 C 0.96202(17) 0.0630(3) 0.16758(17) 0.0233(7) Uani 1 d . . . .
C28 C 1.03226(18) 0.1129(3) 0.17002(19) 0.0272(8) Uani 1 d . . . .
H28 H 1.0628 0.1007 0.1345 0.033 Uiso 1 calc . . R .
C27 C 1.05684(19) 0.1787(3) 0.2231(2) 0.0315(9) Uani 1 d . . . .
H27 H 1.1043 0.2110 0.2239 0.038 Uiso 1 calc . . R .
C26 C 1.0135(2) 0.1988(4) 0.2755(2) 0.0366(9) Uani 1 d . . . .
H26 H 1.0303 0.2473 0.3112 0.044 Uiso 1 calc . . R .
C25 C 0.94559(19) 0.1477(3) 0.27548(19) 0.0334(9) Uani 1 d . . . .
H25 H 0.9160 0.1584 0.3118 0.040 Uiso 1 calc . . R .
C24 C 0.92093(17) 0.0805(3) 0.22196(18) 0.0253(8) Uani 1 d . . . .
C36 C 0.77506(18) 0.1387(3) 0.21836(17) 0.0265(8) Uani 1 d . . . .
H36A H 0.7260 0.1148 0.2306 0.032 Uiso 1 calc . . R .
H36B H 0.7926 0.2021 0.2491 0.032 Uiso 1 calc . . R .
C37 C 0.77257(17) 0.1873(3) 0.15065(18) 0.0241(7) Uani 1 d . . . .
C40 C 0.75613(18) 0.3075(3) 0.1367(2) 0.0338(9) Uani 1 d A . . .
H40 H 0.7486 0.3634 0.1710 0.041 Uiso 1 calc . . R .
C41 C 0.75093(19) 0.3448(3) 0.0723(2) 0.0365(10) Uani 1 d . . D .
C39 C 0.76345(19) 0.2622(4) 0.0235(2) 0.0346(9) Uani 1 d A . . .
H39 H 0.7602 0.2859 -0.0210 0.042 Uiso 1 calc . . R .
C38 C 0.78069(17) 0.1454(3) 0.04044(18) 0.0255(8) Uani 1 d . . . .
C35 C 0.79839(19) 0.0537(3) -0.01057(17) 0.0295(8) Uani 1 d A . . .
H35A H 0.8493 0.0634 -0.0224 0.035 Uiso 1 calc . . R .
H35B H 0.7675 0.0676 -0.0503 0.035 Uiso 1 calc . . R .
C29 C 0.68815(17) -0.1061(3) 0.01661(17) 0.0235(7) Uani 1 d . . . .
C34 C 0.65068(19) -0.1052(4) -0.04349(18) 0.0317(8) Uani 1 d . . . .
H34 H 0.6760 -0.0955 -0.0825 0.038 Uiso 1 calc . . R .
C33 C 0.5767(2) -0.1184(4) -0.04634(18) 0.0326(9) Uani 1 d . . . .
H33 H 0.5507 -0.1151 -0.0871 0.039 Uiso 1 calc . . R .
C32 C 0.54084(19) -0.1364(3) 0.01070(18) 0.0277(8) Uani 1 d . . . .
H32 H 0.4901 -0.1484 0.0087 0.033 Uiso 1 calc . . R .
C31 C 0.57750(18) -0.1372(3) 0.07034(17) 0.0252(8) Uani 1 d . . . .
H31 H 0.5518 -0.1498 0.1090 0.030 Uiso 1 calc . . R .
C30 C 0.65266(17) -0.1196(3) 0.07464(16) 0.0204(7) Uani 1 d . . . .
S7 S 0.73077(10) 0.48925(15) 0.04071(12) 0.0395(5) Uani 0.675(3) d A 1 D U
S6 S 0.7309(2) 0.5028(4) 0.0743(3) 0.0395(5) Uani 0.325(3) d A 2 D U
C1 C 0.26050(17) 0.1067(3) 0.21459(17) 0.0243(7) Uani 1 d . . . .
C8 C 0.17586(18) 0.1231(3) 0.37647(18) 0.0289(8) Uani 1 d . . . .
C13 C 0.1180(2) 0.1594(4) 0.4144(2) 0.0401(10) Uani 1 d . . . .
H13 H 0.1081 0.2430 0.4199 0.048 Uiso 1 calc . . R .
C12 C 0.0757(2) 0.0739(5) 0.4436(3) 0.0590(14) Uani 1 d . . . .
H12 H 0.0369 0.0996 0.4691 0.071 Uiso 1 calc . . R .
C11 C 0.0888(3) -0.0491(5) 0.4364(3) 0.0580(13) Uani 1 d . . . .
H11 H 0.0583 -0.1069 0.4557 0.070 Uiso 1 calc . . R .
C10 C 0.1460(2) -0.0865(4) 0.4013(2) 0.0436(10) Uani 1 d . . . .
H10 H 0.1559 -0.1703 0.3964 0.052 Uiso 1 calc . . R .
C9 C 0.18963(18) -0.0007(3) 0.37276(18) 0.0297(8) Uani 1 d . . . .
C14 C 0.33091(18) -0.0857(3) 0.39180(17) 0.0247(7) Uani 1 d . . . .
H14A H 0.3076 -0.1271 0.4283 0.030 Uiso 1 calc . . R .
H14B H 0.3679 -0.1408 0.3749 0.030 Uiso 1 calc . . R .
C16 C 0.36655(17) 0.0284(3) 0.41653(16) 0.0212(7) Uani 1 d . . . .
C20 C 0.39738(17) 0.0357(3) 0.47940(17) 0.0237(7) Uani 1 d . . . .
H20 H 0.3944 -0.0306 0.5087 0.028 Uiso 1 calc . . R .
C19 C 0.43261(17) 0.1414(3) 0.49856(16) 0.0213(7) Uani 1 d . . . .
C18 C 0.43725(16) 0.2351(3) 0.45293(16) 0.0212(7) Uani 1 d . . . .
H18 H 0.4637 0.3064 0.4637 0.025 Uiso 1 calc . . R .
C17 C 0.40339(16) 0.2234(3) 0.39243(16) 0.0194(7) Uani 1 d . . . .
C15 C 0.40056(17) 0.3272(3) 0.34535(16) 0.0226(7) Uani 1 d . . . .
H15A H 0.4492 0.3637 0.3436 0.027 Uiso 1 calc . . R .
H15B H 0.3675 0.3898 0.3615 0.027 Uiso 1 calc . . R .
C3 C 0.45250(16) 0.2331(3) 0.23017(16) 0.0209(7) Uani 1 d . . . .
C4 C 0.49926(18) 0.3190(3) 0.20641(17) 0.0272(8) Uani 1 d . . . .
H4 H 0.4880 0.4026 0.2091 0.033 Uiso 1 calc . . R .
C5 C 0.56247(18) 0.2819(4) 0.17867(18) 0.0318(9) Uani 1 d . . . .
H5 H 0.5947 0.3398 0.1618 0.038 Uiso 1 calc . . R .
C6 C 0.57816(18) 0.1597(4) 0.17577(17) 0.0303(8) Uani 1 d . . . .
H6 H 0.6218 0.1342 0.1573 0.036 Uiso 1 calc . . R .
C7 C 0.53165(17) 0.0746(3) 0.19917(17) 0.0268(8) Uani 1 d . . . .
H7 H 0.5443 -0.0086 0.1975 0.032 Uiso 1 calc . . R .
C2 C 0.46559(17) 0.1084(3) 0.22550(16) 0.0228(7) Uani 1 d . . . .
C21 C 0.4492(2) 0.0383(4) 0.6220(2) 0.0378(9) Uani 1 d . . . .
H21A H 0.4690 -0.0332 0.6008 0.057 Uiso 1 calc . . GR .
H21B H 0.3967 0.0301 0.6241 0.057 Uiso 1 calc . . GR .
H21C H 0.4705 0.0457 0.6663 0.057 Uiso 1 calc . . GR .
C42 C 0.6966(4) 0.5583(5) 0.1071(3) 0.0749(13) Uani 1 d . . . U
H42A H 0.6626 0.6212 0.0921 0.112 Uiso 0.675(3) d A 1 R .
H42B H 0.6715 0.4990 0.1334 0.112 Uiso 0.675(3) d A 1 R .
H42C H 0.7359 0.5953 0.1334 0.112 Uiso 0.675(3) d A 1 R .
H6A H 0.6638 0.6083 0.0799 0.112 Uiso 0.325(3) d A 2 R .
H6B H 0.6685 0.5052 0.1347 0.112 Uiso 0.325(3) d A 2 R .
H6C H 0.7276 0.6107 0.1347 0.112 Uiso 0.325(3) d A 2 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 S9 2.3021(10) . ?
Fe2 S8 2.2235(10) . ?
Fe2 S10 2.2318(10) . ?
Fe2 S11 2.3035(10) . ?
Fe2 N2 2.008(3) . ?
Fe2 C22 1.759(4) . ?
Fe1 S4 2.3031(9) . ?
Fe1 S3 2.2203(10) . ?
Fe1 S1 2.2243(9) . ?
Fe1 S2 2.2965(10) . ?
Fe1 N1 2.015(3) . ?
Fe1 C1 1.754(4) . ?
S9 C23 1.752(4) . ?
S8 C24 1.790(3) . ?
S8 C36 1.823(3) . ?
S10 C35 1.814(4) . ?
S10 C29 1.785(3) . ?
S11 C30 1.760(3) . ?
S4 C8 1.749(4) . ?
S3 C9 1.786(4) . ?
S3 C14 1.824(3) . ?
S5 C19 1.742(3) . ?
S5 C21 1.784(4) . ?
S1 C15 1.818(3) . ?
S1 C3 1.780(3) . ?
S2 C2 1.740(3) . ?
O2 C22 1.144(5) . ?
O1 C1 1.148(4) . ?
N2 C37 1.350(4) . ?
N2 C38 1.351(4) . ?
N1 C16 1.346(4) . ?
N1 C17 1.355(4) . ?
C23 C28 1.415(5) . ?
C23 C24 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.374(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.488(5) . ?
C37 C40 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(6) . ?
C41 C39 1.380(6) . ?
C41 S7 1.757(4) . ?
C41 S6 1.785(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.373(5) . ?
C38 C35 1.501(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C29 C34 1.392(5) . ?
C29 C30 1.390(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.380(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.408(5) . ?
S7 C42 1.704(6) . ?
S6 C42 1.125(7) . ?
S6 H42B 1.6708 . ?
S6 H42C 1.5858 . ?
S6 H6A 1.7138 . ?
S6 H6B 1.7276 . ?
S6 H6C 1.7213 . ?
C8 C13 1.407(5) . ?
C8 C9 1.395(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.370(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.504(5) . ?
C16 C20 1.393(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(5) . ?
C19 C18 1.401(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(5) . ?
C17 C15 1.499(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C3 C4 1.387(5) . ?
C3 C2 1.403(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9500 . ?
C7 C2 1.409(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9802 . ?
C42 H42C 0.9800 . ?
C42 H6A 0.9799 . ?
C42 H6B 0.9801 . ?
C42 H6C 0.9799 . ?

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
S9 Fe2 S11 178.77(4) . . ?
S8 Fe2 S9 89.97(3) . . ?
S8 Fe2 S10 168.20(4) . . ?
S8 Fe2 S11 89.42(3) . . ?
S10 Fe2 S9 91.25(4) . . ?
S10 Fe2 S11 89.56(3) . . ?
N2 Fe2 S9 89.29(8) . . ?
N2 Fe2 S8 84.08(8) . . ?
N2 Fe2 S10 84.19(8) . . ?
N2 Fe2 S11 91.71(8) . . ?
C22 Fe2 S9 89.07(13) . . ?
C22 Fe2 S8 95.08(13) . . ?
C22 Fe2 S10 96.68(13) . . ?
C22 Fe2 S11 89.92(13) . . ?
C22 Fe2 N2 178.16(14) . . ?
S3 Fe1 S4 91.12(4) . . ?
S3 Fe1 S1 171.06(4) . . ?
S3 Fe1 S2 89.55(4) . . ?
S1 Fe1 S4 88.73(3) . . ?
S1 Fe1 S2 90.25(3) . . ?
S2 Fe1 S4 177.64(4) . . ?
N1 Fe1 S4 87.69(8) . . ?
N1 Fe1 S3 85.29(8) . . ?
N1 Fe1 S1 85.77(8) . . ?
N1 Fe1 S2 90.11(8) . . ?
C1 Fe1 S4 90.89(11) . . ?
C1 Fe1 S3 93.28(12) . . ?
C1 Fe1 S1 95.66(12) . . ?
C1 Fe1 S2 91.32(11) . . ?
C1 Fe1 N1 177.97(13) . . ?
C23 S9 Fe2 102.45(12) . . ?
C24 S8 Fe2 105.03(12) . . ?
C24 S8 C36 100.62(16) . . ?
C36 S8 Fe2 98.11(12) . . ?
C35 S10 Fe2 97.55(12) . . ?
C29 S10 Fe2 104.41(12) . . ?
C29 S10 C35 100.89(16) . . ?
C30 S11 Fe2 102.55(11) . . ?
C8 S4 Fe1 101.87(13) . . ?
C9 S3 Fe1 104.30(13) . . ?
C9 S3 C14 101.69(17) . . ?
C14 S3 Fe1 98.65(11) . . ?
C19 S5 C21 104.25(18) . . ?
C15 S1 Fe1 98.83(11) . . ?
C3 S1 Fe1 105.13(12) . . ?
C3 S1 C15 101.52(15) . . ?
C2 S2 Fe1 102.74(12) . . ?
C37 N2 Fe2 121.2(2) . . ?
C37 N2 C38 118.3(3) . . ?
C38 N2 Fe2 120.5(2) . . ?
C16 N1 Fe1 121.1(2) . . ?
C16 N1 C17 118.4(3) . . ?
C17 N1 Fe1 120.4(2) . . ?
O2 C22 Fe2 179.4(4) . . ?
C28 C23 S9 120.2(3) . . ?
C24 C23 S9 123.0(3) . . ?
C24 C23 C28 116.8(3) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
C23 C24 S8 118.4(3) . . ?
C23 C24 C25 122.4(3) . . ?
C25 C24 S8 119.2(3) . . ?
S8 C36 H36A 109.6 . . ?
S8 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 S8 110.2(2) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
N2 C37 C36 116.0(3) . . ?
N2 C37 C40 121.6(3) . . ?
C40 C37 C36 122.4(3) . . ?
C37 C40 H40 120.4 . . ?
C41 C40 C37 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 S7 128.9(3) . . ?
C40 C41 S6 106.0(3) . . ?
C39 C41 C40 119.1(3) . . ?
C39 C41 S7 111.9(3) . . ?
C39 C41 S6 134.8(4) . . ?
S7 C41 S6 22.97(13) . . ?
C41 C39 H39 120.5 . . ?
C38 C39 C41 118.9(4) . . ?
C38 C39 H39 120.5 . . ?
N2 C38 C39 122.8(4) . . ?
N2 C38 C35 116.2(3) . . ?
C39 C38 C35 120.9(3) . . ?
S10 C35 H35A 109.5 . . ?
S10 C35 H35B 109.5 . . ?
C38 C35 S10 110.7(2) . . ?
C38 C35 H35A 109.5 . . ?
C38 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C34 C29 S10 119.4(3) . . ?
C30 C29 S10 119.0(3) . . ?
C30 C29 C34 121.5(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.3 . . ?
C34 C33 C32 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C29 C30 S11 122.0(2) . . ?
C29 C30 C31 117.5(3) . . ?
C31 C30 S11 120.5(3) . . ?
C42 S7 C41 101.2(3) . . ?
C41 S6 H42B 97.8 . . ?
C41 S6 H42C 130.0 . . ?
C41 S6 H6A 145.0 . . ?
C41 S6 H6B 100.3 . . ?
C41 S6 H6C 135.1 . . ?
C42 S6 C41 132.1(5) . . ?
C42 S6 H42B 34.5 . . ?
C42 S6 H42C 37.8 . . ?
C42 S6 H6A 32.8 . . ?
C42 S6 H6B 32.2 . . ?
C42 S6 H6C 32.5 . . ?
H42B S6 H42C 58.8 . . ?
H42B S6 H6A 57.8 . . ?
H42B S6 H6B 2.5 . . ?
H42B S6 H6C 56.8 . . ?
H42C S6 H6A 62.0 . . ?
H42C S6 H6B 57.5 . . ?
H42C S6 H6C 6.5 . . ?
H6A S6 H6B 55.4 . . ?
H6A S6 H6C 55.5 . . ?
H6B S6 H6C 55.3 . . ?
O1 C1 Fe1 178.4(3) . . ?
C13 C8 S4 120.0(3) . . ?
C9 C8 S4 122.9(3) . . ?
C9 C8 C13 117.0(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C13 C12 H12 119.4 . . ?
C13 C12 C11 121.3(4) . . ?
C11 C12 H12 119.4 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C8 C9 S3 119.6(3) . . ?
C10 C9 S3 117.9(3) . . ?
C10 C9 C8 122.4(3) . . ?
S3 C14 H14A 109.4 . . ?
S3 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C14 S3 111.2(2) . . ?
C16 C14 H14A 109.4 . . ?
C16 C14 H14B 109.4 . . ?
N1 C16 C14 116.1(3) . . ?
N1 C16 C20 122.5(3) . . ?
C20 C16 C14 121.4(3) . . ?
C16 C20 H20 120.6 . . ?
C19 C20 C16 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C20 C19 S5 125.4(3) . . ?
C20 C19 C18 118.2(3) . . ?
C18 C19 S5 116.3(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
N1 C17 C18 122.0(3) . . ?
N1 C17 C15 117.0(3) . . ?
C18 C17 C15 120.9(3) . . ?
S1 C15 H15A 109.0 . . ?
S1 C15 H15B 109.0 . . ?
C17 C15 S1 113.0(2) . . ?
C17 C15 H15A 109.0 . . ?
C17 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C4 C3 S1 118.7(3) . . ?
C4 C3 C2 122.4(3) . . ?
C2 C3 S1 118.8(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C2 121.3(3) . . ?
C2 C7 H7 119.4 . . ?
C3 C2 S2 122.7(3) . . ?
C3 C2 C7 116.2(3) . . ?
C7 C2 S2 120.9(3) . . ?
S5 C21 H21A 109.5 . . ?
S5 C21 H21B 109.5 . . ?
S5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S7 C42 H42A 108.9 . . ?
S7 C42 H42B 109.9 . . ?
S7 C42 H42C 109.7 . . ?
S7 C42 H6A 92.3 . . ?
S7 C42 H6B 114.6 . . ?
S7 C42 H6C 119.9 . . ?
S6 C42 S7 16.8(3) . . ?
S6 C42 H42A 125.0 . . ?
S6 C42 H42B 104.8 . . ?
S6 C42 H42C 97.5 . . ?
S6 C42 H6A 108.8 . . ?
S6 C42 H6B 110.1 . . ?
S6 C42 H6C 109.5 . . ?
H42A C42 H42B 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42A C42 H6A 17.0 . . ?
H42A C42 H6B 104.7 . . ?
H42A C42 H6C 96.8 . . ?
H42B C42 H42C 109.5 . . ?
H42B C42 H6A 113.2 . . ?
H42B C42 H6B 5.4 . . ?
H42B C42 H6C 110.9 . . ?
H42C C42 H6A 120.8 . . ?
H42C C42 H6B 109.4 . . ?
H42C C42 H6C 13.6 . . ?
H6A C42 H6B 109.5 . . ?
H6A C42 H6C 109.5 . . ?
H6B C42 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 S9 C23 C28 -177.5(2) . . . . ?
Fe2 S9 C23 C24 3.0(3) . . . . ?
Fe2 S8 C24 C23 -10.4(3) . . . . ?
Fe2 S8 C24 C25 172.4(3) . . . . ?
Fe2 S8 C36 C37 -33.0(2) . . . . ?
Fe2 S10 C35 C38 -32.8(2) . . . . ?
Fe2 S10 C29 C34 168.6(3) . . . . ?
Fe2 S10 C29 C30 -15.1(3) . . . . ?
Fe2 S11 C30 C29 5.1(3) . . . . ?
Fe2 S11 C30 C31 -174.3(2) . . . . ?
Fe2 N2 C37 C36 -5.5(4) . . . . ?
Fe2 N2 C37 C40 176.5(2) . . . . ?
Fe2 N2 C38 C39 -177.7(3) . . . . ?
Fe2 N2 C38 C35 0.3(4) . . . . ?
Fe1 S4 C8 C13 177.6(3) . . . . ?
Fe1 S4 C8 C9 -4.5(3) . . . . ?
Fe1 S3 C9 C8 -0.3(3) . . . . ?
Fe1 S3 C9 C10 177.2(3) . . . . ?
Fe1 S3 C14 C16 28.5(3) . . . . ?
Fe1 S1 C15 C17 22.4(2) . . . . ?
Fe1 S1 C3 C4 176.3(2) . . . . ?
Fe1 S1 C3 C2 -0.1(3) . . . . ?
Fe1 S2 C2 C3 -7.1(3) . . . . ?
Fe1 S2 C2 C7 177.9(3) . . . . ?
Fe1 N1 C16 C14 8.8(4) . . . . ?
Fe1 N1 C16 C20 -172.2(2) . . . . ?
Fe1 N1 C17 C18 174.7(2) . . . . ?
Fe1 N1 C17 C15 -1.5(4) . . . . ?
S9 Fe2 S8 C24 9.27(12) . . . . ?
S9 Fe2 S8 C36 112.62(12) . . . . ?
S9 Fe2 S10 C35 -63.85(12) . . . . ?
S9 Fe2 S10 C29 -167.19(12) . . . . ?
S9 Fe2 S11 C30 -142.4(19) . . . . ?
S9 Fe2 N2 C37 -104.3(2) . . . . ?
S9 Fe2 N2 C38 72.6(2) . . . . ?
S9 Fe2 C22 O2 115(34) . . . . ?
S9 C23 C28 C27 178.2(3) . . . . ?
S9 C23 C24 S8 5.0(4) . . . . ?
S9 C23 C24 C25 -177.8(3) . . . . ?
S8 Fe2 S9 C23 -7.19(11) . . . . ?
S8 Fe2 S10 C35 32.0(2) . . . . ?
S8 Fe2 S10 C29 -71.4(2) . . . . ?
S8 Fe2 S11 C30 157.27(11) . . . . ?
S8 Fe2 N2 C37 -14.2(2) . . . . ?
S8 Fe2 N2 C38 162.7(2) . . . . ?
S8 Fe2 C22 O2 25(34) . . . . ?
S8 C36 C37 N2 27.6(4) . . . . ?
S8 C36 C37 C40 -154.4(3) . . . . ?
S10 Fe2 S9 C23 161.07(11) . . . . ?
S10 Fe2 S8 C24 -86.7(2) . . . . ?
S10 Fe2 S8 C36 16.7(2) . . . . ?
S10 Fe2 S11 C30 -10.97(11) . . . . ?
S10 Fe2 N2 C37 164.4(2) . . . . ?
S10 Fe2 N2 C38 -18.7(2) . . . . ?
S10 Fe2 C22 O2 -154(100) . . . . ?
S10 C29 C34 C33 176.0(3) . . . . ?
S10 C29 C30 S11 6.8(4) . . . . ?
S10 C29 C30 C31 -173.8(2) . . . . ?
S11 Fe2 S9 C23 -67.6(19) . . . . ?
S11 Fe2 S8 C24 -171.80(12) . . . . ?
S11 Fe2 S8 C36 -68.44(12) . . . . ?
S11 Fe2 S10 C35 117.08(12) . . . . ?
S11 Fe2 S10 C29 13.73(12) . . . . ?
S11 Fe2 N2 C37 75.0(2) . . . . ?
S11 Fe2 N2 C38 -108.1(2) . . . . ?
S11 Fe2 C22 O2 -65(34) . . . . ?
S4 Fe1 S3 C9 -1.86(13) . . . . ?
S4 Fe1 S3 C14 -106.36(12) . . . . ?
S4 Fe1 S1 C15 70.14(11) . . . . ?
S4 Fe1 S1 C3 174.70(11) . . . . ?
S4 Fe1 S2 C2 -59.4(10) . . . . ?
S4 Fe1 N1 C16 100.3(2) . . . . ?
S4 Fe1 N1 C17 -75.1(2) . . . . ?
S4 Fe1 C1 O1 -71(12) . . . . ?
S4 C8 C13 C12 175.1(4) . . . . ?
S4 C8 C9 S3 3.5(5) . . . . ?
S4 C8 C9 C10 -173.8(3) . . . . ?
S3 Fe1 S4 C8 3.17(13) . . . . ?
S3 Fe1 S1 C15 -19.0(3) . . . . ?
S3 Fe1 S1 C3 85.5(3) . . . . ?
S3 Fe1 S2 C2 -165.92(12) . . . . ?
S3 Fe1 N1 C16 9.0(2) . . . . ?
S3 Fe1 N1 C17 -166.5(2) . . . . ?
S3 Fe1 C1 O1 20(12) . . . . ?
S3 C14 C16 N1 -26.3(4) . . . . ?
S3 C14 C16 C20 154.7(3) . . . . ?
S5 C19 C18 C17 -174.1(2) . . . . ?
S1 Fe1 S4 C8 -167.89(13) . . . . ?
S1 Fe1 S3 C9 87.1(3) . . . . ?
S1 Fe1 S3 C14 -17.4(3) . . . . ?
S1 Fe1 S2 C2 5.14(12) . . . . ?
S1 Fe1 N1 C16 -170.8(2) . . . . ?
S1 Fe1 N1 C17 13.8(2) . . . . ?
S1 Fe1 C1 O1 -160(12) . . . . ?
S1 C3 C4 C5 -178.2(3) . . . . ?
S1 C3 C2 S2 5.2(4) . . . . ?
S1 C3 C2 C7 -179.6(2) . . . . ?
S2 Fe1 S4 C8 -103.3(10) . . . . ?
S2 Fe1 S3 C9 175.88(13) . . . . ?
S2 Fe1 S3 C14 71.38(12) . . . . ?
S2 Fe1 S1 C15 -107.73(11) . . . . ?
S2 Fe1 S1 C3 -3.17(11) . . . . ?
S2 Fe1 N1 C16 -80.6(2) . . . . ?
S2 Fe1 N1 C17 104.0(2) . . . . ?
S2 Fe1 C1 O1 109(12) . . . . ?
N2 Fe2 S9 C23 76.89(14) . . . . ?
N2 Fe2 S8 C24 -80.02(14) . . . . ?
N2 Fe2 S8 C36 23.33(14) . . . . ?
N2 Fe2 S10 C35 25.32(14) . . . . ?
N2 Fe2 S10 C29 -78.03(14) . . . . ?
N2 Fe2 S11 C30 73.21(13) . . . . ?
N2 Fe2 C22 O2 88(34) . . . . ?
N2 C37 C40 C41 1.4(5) . . . . ?
N2 C38 C35 S10 24.3(4) . . . . ?
N1 Fe1 S4 C8 -82.07(14) . . . . ?
N1 Fe1 S3 C9 85.73(14) . . . . ?
N1 Fe1 S3 C14 -18.77(14) . . . . ?
N1 Fe1 S1 C15 -17.64(13) . . . . ?
N1 Fe1 S1 C3 86.92(13) . . . . ?
N1 Fe1 S2 C2 -80.63(14) . . . . ?
N1 Fe1 C1 O1 -26(15) . . . . ?
N1 C16 C20 C19 -2.0(5) . . . . ?
N1 C17 C15 S1 -15.8(4) . . . . ?
C22 Fe2 S9 C23 -102.27(17) . . . . ?
C22 Fe2 S8 C24 98.33(17) . . . . ?
C22 Fe2 S8 C36 -158.31(17) . . . . ?
C22 Fe2 S10 C35 -153.05(17) . . . . ?
C22 Fe2 S10 C29 103.60(17) . . . . ?
C22 Fe2 S11 C30 -107.65(17) . . . . ?
C22 Fe2 N2 C37 -77(5) . . . . ?
C22 Fe2 N2 C38 100(5) . . . . ?
C23 C28 C27 C26 -0.4(5) . . . . ?
C28 C23 C24 S8 -174.6(2) . . . . ?
C28 C23 C24 C25 2.6(5) . . . . ?
C28 C27 C26 C25 2.6(6) . . . . ?
C27 C26 C25 C24 -2.2(6) . . . . ?
C26 C25 C24 S8 176.7(3) . . . . ?
C26 C25 C24 C23 -0.4(6) . . . . ?
C24 S8 C36 C37 74.1(3) . . . . ?
C24 C23 C28 C27 -2.1(5) . . . . ?
C36 S8 C24 C23 -111.9(3) . . . . ?
C36 S8 C24 C25 70.9(3) . . . . ?
C36 C37 C40 C41 -176.5(3) . . . . ?
C37 N2 C38 C39 -0.7(5) . . . . ?
C37 N2 C38 C35 177.3(3) . . . . ?
C37 C40 C41 C39 -1.1(5) . . . . ?
C37 C40 C41 S7 179.7(3) . . . . ?
C37 C40 C41 S6 -179.0(3) . . . . ?
C40 C41 C39 C38 0.0(5) . . . . ?
C40 C41 S7 C42 -15.3(4) . . . . ?
C40 C41 S6 C42 -36.8(8) . . . . ?
C41 C39 C38 N2 0.9(5) . . . . ?
C41 C39 C38 C35 -176.9(3) . . . . ?
C41 S7 C42 S6 42.6(9) . . . . ?
C41 S6 C42 S7 -118.1(13) . . . . ?
C39 C41 S7 C42 165.4(3) . . . . ?
C39 C41 S6 C42 145.8(7) . . . . ?
C39 C38 C35 S10 -157.7(3) . . . . ?
C38 N2 C37 C36 177.5(3) . . . . ?
C38 N2 C37 C40 -0.5(5) . . . . ?
C35 S10 C29 C34 67.8(3) . . . . ?
C35 S10 C29 C30 -115.9(3) . . . . ?
C29 S10 C35 C38 73.5(3) . . . . ?
C29 C34 C33 C32 -2.1(6) . . . . ?
C34 C29 C30 S11 -177.0(3) . . . . ?
C34 C29 C30 C31 2.4(5) . . . . ?
C34 C33 C32 C31 2.2(6) . . . . ?
C33 C32 C31 C30 0.0(5) . . . . ?
C32 C31 C30 S11 177.1(3) . . . . ?
C32 C31 C30 C29 -2.3(5) . . . . ?
C30 C29 C34 C33 -0.2(6) . . . . ?
S7 C41 C39 C38 179.3(3) . . . . ?
S7 C41 S6 C42 140.7(10) . . . . ?
S6 C41 C39 C38 177.2(4) . . . . ?
S6 C41 S7 C42 -18.4(5) . . . . ?
C1 Fe1 S4 C8 96.47(17) . . . . ?
C1 Fe1 S3 C9 -92.82(16) . . . . ?
C1 Fe1 S3 C14 162.68(16) . . . . ?
C1 Fe1 S1 C15 160.91(15) . . . . ?
C1 Fe1 S1 C3 -94.53(16) . . . . ?
C1 Fe1 S2 C2 100.81(16) . . . . ?
C1 Fe1 N1 C16 54(4) . . . . ?
C1 Fe1 N1 C17 -121(4) . . . . ?
C8 C13 C12 C11 -0.1(8) . . . . ?
C13 C8 C9 S3 -178.5(3) . . . . ?
C13 C8 C9 C10 4.1(6) . . . . ?
C13 C12 C11 C10 1.9(8) . . . . ?
C12 C11 C10 C9 -0.7(8) . . . . ?
C11 C10 C9 S3 -179.8(4) . . . . ?
C11 C10 C9 C8 -2.4(7) . . . . ?
C9 S3 C14 C16 -78.2(3) . . . . ?
C9 C8 C13 C12 -2.9(6) . . . . ?
C14 S3 C9 C8 101.9(3) . . . . ?
C14 S3 C9 C10 -80.7(3) . . . . ?
C14 C16 C20 C19 176.9(3) . . . . ?
C16 N1 C17 C18 -0.8(4) . . . . ?
C16 N1 C17 C15 -177.1(3) . . . . ?
C16 C20 C19 S5 176.2(2) . . . . ?
C16 C20 C19 C18 -1.7(5) . . . . ?
C20 C19 C18 C17 4.1(5) . . . . ?
C19 C18 C17 N1 -2.8(5) . . . . ?
C19 C18 C17 C15 173.2(3) . . . . ?
C18 C17 C15 S1 167.9(2) . . . . ?
C17 N1 C16 C14 -175.7(3) . . . . ?
C17 N1 C16 C20 3.3(5) . . . . ?
C15 S1 C3 C4 -81.2(3) . . . . ?
C15 S1 C3 C2 102.4(3) . . . . ?
C3 S1 C15 C17 -85.2(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C3 C2 S2 -171.0(3) . . . . ?
C4 C3 C2 C7 4.2(5) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
C6 C7 C2 S2 171.3(3) . . . . ?
C6 C7 C2 C3 -3.9(5) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C21 S5 C19 C20 -1.8(3) . . . . ?
C21 S5 C19 C18 176.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
