# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1455020'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H72 Fe2 N12 O4 S4'
_chemical_formula_weight         1193.18

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.7945(2)
_cell_length_b                   20.7553(2)
_cell_length_c                   12.0487(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0330(10)
_cell_angle_gamma                90.00
_cell_volume                     2938.13(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    15307
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      30.73

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9218
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29627
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         30.73
_reflns_number_total             15307
_reflns_number_gt                13891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'HKL DENZO'
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+2.4640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.251(9)
_refine_ls_number_reflns         15307
_refine_ls_number_parameters     685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33678(3) 0.613109(17) 0.67764(3) 0.02157(8) Uani 1 1 d . . .
Fe2 Fe 0.35777(3) 0.821342(16) 0.17593(3) 0.01901(7) Uani 1 1 d . . .
S1 S 0.00182(6) 0.63025(3) 0.43771(6) 0.02862(14) Uani 1 1 d . . .
S2 S 0.59550(6) 0.57954(3) 0.99278(6) 0.02776(14) Uani 1 1 d . . .
S3 S 0.02985(6) 0.83950(4) -0.07576(6) 0.03262(16) Uani 1 1 d . . .
S4 S 0.63975(6) 0.83234(4) 0.47850(7) 0.03742(17) Uani 1 1 d . . .
O1 O -0.0092(2) 0.55821(13) 0.8827(2) 0.0518(7) Uani 1 1 d . . .
O2 O 0.62259(17) 0.64486(10) 0.38942(17) 0.0321(4) Uani 1 1 d . . .
O3 O 0.65521(18) 0.76123(10) -0.08806(18) 0.0336(5) Uani 1 1 d . . .
O4 O 0.05221(16) 0.91455(9) 0.39866(16) 0.0278(4) Uani 1 1 d . . .
N1 N 0.2496(2) 0.54085(12) 0.7452(2) 0.0299(5) Uani 1 1 d . . .
N2 N 0.24113(19) 0.66391(11) 0.76615(17) 0.0238(4) Uani 1 1 d . . .
N3 N 0.41830(18) 0.68692(10) 0.62926(18) 0.0217(4) Uani 1 1 d . . .
N4 N 0.43323(18) 0.56875(11) 0.56733(19) 0.0239(4) Uani 1 1 d . . .
N5 N 0.21398(17) 0.61710(11) 0.55841(16) 0.0231(4) Uani 1 1 d . . .
N6 N 0.45223(19) 0.60276(11) 0.80005(19) 0.0275(5) Uani 1 1 d . . .
N7 N 0.46534(18) 0.85420(10) 0.06664(17) 0.0217(4) Uani 1 1 d . . .
N8 N 0.41625(18) 0.73980(10) 0.12918(18) 0.0222(4) Uani 1 1 d . . .
N9 N 0.24945(18) 0.78156(10) 0.26616(17) 0.0204(4) Uani 1 1 d . . .
N10 N 0.29745(17) 0.90230(10) 0.24336(17) 0.0202(4) Uani 1 1 d . . .
N11 N 0.23567(17) 0.82963(10) 0.05758(16) 0.0218(4) Uani 1 1 d . . .
N12 N 0.47695(17) 0.82156(11) 0.29663(17) 0.0236(4) Uani 1 1 d . . .
C1 C 0.2665(3) 0.47741(16) 0.7510(3) 0.0399(7) Uani 1 1 d . . .
H1 H 0.3284 0.4598 0.7189 0.048 Uiso 1 1 calc R . .
C2 C 0.1942(4) 0.43658(17) 0.8038(3) 0.0496(10) Uani 1 1 d . . .
H2 H 0.2104 0.3928 0.8085 0.060 Uiso 1 1 calc R . .
C3 C 0.0982(3) 0.46028(19) 0.8493(3) 0.0474(9) Uani 1 1 d . . .
H3 H 0.0486 0.4329 0.8823 0.057 Uiso 1 1 calc R . .
C4 C 0.0791(3) 0.52556(17) 0.8441(3) 0.0411(8) Uani 1 1 d . . .
C5 C 0.1586(3) 0.56471(15) 0.7934(2) 0.0312(6) Uani 1 1 d . . .
C6 C -0.0948(3) 0.52608(19) 0.9433(3) 0.0457(8) Uani 1 1 d . . .
H6A H -0.1092 0.4835 0.9122 0.055 Uiso 1 1 calc R . .
H6B H -0.1653 0.5503 0.9339 0.055 Uiso 1 1 calc R . .
C7 C -0.0585(3) 0.52017(17) 1.0635(3) 0.0405(7) Uani 1 1 d . . .
H7A H -0.0296 0.5612 1.0921 0.049 Uiso 1 1 calc R . .
H7B H 0.0022 0.4887 1.0746 0.049 Uiso 1 1 calc R . .
C8 C -0.1603(2) 0.49907(14) 1.1272(2) 0.0298(6) Uani 1 1 d . . .
H8A H -0.2169 0.5330 1.1240 0.036 Uiso 1 1 calc R . .
H8B H -0.1951 0.4609 1.0926 0.036 Uiso 1 1 calc R . .
C9 C -0.1204(3) 0.48489(16) 1.2468(3) 0.0404(7) Uani 1 1 d . . .
H9A H -0.1840 0.4716 1.2859 0.049 Uiso 1 1 calc R . .
H9B H -0.0870 0.5229 1.2811 0.049 Uiso 1 1 calc R . .
H9C H -0.0648 0.4510 1.2497 0.049 Uiso 1 1 calc R . .
C10 C 0.1576(2) 0.63367(15) 0.8037(2) 0.0289(6) Uani 1 1 d . . .
H10 H 0.0996 0.6552 0.8359 0.035 Uiso 1 1 calc R . .
C11 C 0.2547(2) 0.73293(13) 0.7961(2) 0.0268(5) Uani 1 1 d . . .
H11A H 0.3043 0.7361 0.8645 0.032 Uiso 1 1 calc R . .
H11B H 0.1810 0.7499 0.8112 0.032 Uiso 1 1 calc R . .
C12 C 0.3030(2) 0.77542(13) 0.7084(2) 0.0238(5) Uani 1 1 d . . .
C13 C 0.2231(2) 0.78110(14) 0.6018(2) 0.0316(6) Uani 1 1 d . . .
H13A H 0.2574 0.8081 0.5494 0.038 Uiso 1 1 calc R . .
H13B H 0.1522 0.7996 0.6191 0.038 Uiso 1 1 calc R . .
H13C H 0.2096 0.7391 0.5700 0.038 Uiso 1 1 calc R . .
C14 C 0.3201(3) 0.84242(14) 0.7611(2) 0.0323(6) Uani 1 1 d . . .
H14A H 0.3507 0.8711 0.7088 0.039 Uiso 1 1 calc R . .
H14B H 0.3720 0.8394 0.8269 0.039 Uiso 1 1 calc R . .
H14C H 0.2483 0.8587 0.7806 0.039 Uiso 1 1 calc R . .
C15 C 0.4202(2) 0.75053(13) 0.6829(2) 0.0258(5) Uani 1 1 d . . .
H15A H 0.4537 0.7813 0.6347 0.031 Uiso 1 1 calc R . .
H15B H 0.4689 0.7483 0.7520 0.031 Uiso 1 1 calc R . .
C16 C 0.4880(2) 0.67736(13) 0.5544(2) 0.0240(5) Uani 1 1 d . . .
H16 H 0.5304 0.7107 0.5272 0.029 Uiso 1 1 calc R . .
C17 C 0.4370(2) 0.50690(14) 0.5342(2) 0.0307(6) Uani 1 1 d . . .
H17 H 0.3927 0.4765 0.5671 0.037 Uiso 1 1 calc R . .
C18 C 0.5051(3) 0.48715(15) 0.4522(3) 0.0356(7) Uani 1 1 d . . .
H18 H 0.5066 0.4439 0.4323 0.043 Uiso 1 1 calc R . .
C19 C 0.5709(2) 0.53101(14) 0.3998(3) 0.0327(6) Uani 1 1 d . . .
H19 H 0.6163 0.5180 0.3447 0.039 Uiso 1 1 calc R . .
C20 C 0.5668(2) 0.59529(13) 0.4322(2) 0.0269(5) Uani 1 1 d . . .
C21 C 0.4966(2) 0.61218(14) 0.5155(2) 0.0245(5) Uani 1 1 d . . .
C22 C 0.6980(2) 0.63218(14) 0.3034(2) 0.0288(5) Uani 1 1 d . . .
H22A H 0.6564 0.6123 0.2394 0.035 Uiso 1 1 calc R . .
H22B H 0.7587 0.6033 0.3312 0.035 Uiso 1 1 calc R . .
C23 C 0.7464(2) 0.69580(14) 0.2713(2) 0.0302(6) Uani 1 1 d . . .
H23A H 0.7877 0.7151 0.3361 0.036 Uiso 1 1 calc R . .
H23B H 0.6846 0.7246 0.2462 0.036 Uiso 1 1 calc R . .
C24 C 0.8256(3) 0.68851(15) 0.1797(2) 0.0338(6) Uani 1 1 d . . .
H24A H 0.7839 0.6699 0.1145 0.041 Uiso 1 1 calc R . .
H24B H 0.8866 0.6591 0.2044 0.041 Uiso 1 1 calc R . .
C25 C 0.8766(3) 0.75270(18) 0.1481(3) 0.0460(8) Uani 1 1 d . . .
H25A H 0.9261 0.7460 0.0900 0.055 Uiso 1 1 calc R . .
H25B H 0.9192 0.7709 0.2120 0.055 Uiso 1 1 calc R . .
H25C H 0.8165 0.7817 0.1222 0.055 Uiso 1 1 calc R . .
C26 C 0.1257(2) 0.62154(12) 0.50919(19) 0.0217(5) Uani 1 1 d . . .
C27 C 0.5110(2) 0.59346(12) 0.8807(2) 0.0221(5) Uani 1 1 d . . .
C28 C 0.4807(2) 0.91383(13) 0.0278(2) 0.0282(6) Uani 1 1 d . . .
H28 H 0.4371 0.9474 0.0523 0.034 Uiso 1 1 calc R . .
C29 C 0.5600(3) 0.92676(14) -0.0480(3) 0.0352(7) Uani 1 1 d . . .
H29 H 0.5697 0.9688 -0.0721 0.042 Uiso 1 1 calc R . .
C30 C 0.6247(3) 0.87767(14) -0.0880(3) 0.0334(6) Uani 1 1 d . . .
H30 H 0.6797 0.8864 -0.1367 0.040 Uiso 1 1 calc R . .
C31 C 0.6053(2) 0.81498(13) -0.0535(2) 0.0262(5) Uani 1 1 d . . .
C32 C 0.5244(2) 0.80539(12) 0.0247(2) 0.0221(5) Uani 1 1 d . . .
C33 C 0.7283(3) 0.76679(14) -0.1778(3) 0.0347(7) Uani 1 1 d . . .
H33A H 0.7920 0.7950 -0.1564 0.042 Uiso 1 1 calc R . .
H33B H 0.6863 0.7844 -0.2438 0.042 Uiso 1 1 calc R . .
C34 C 0.7700(3) 0.69984(16) -0.2008(3) 0.0510(10) Uani 1 1 d . . .
H34A H 0.7071 0.6698 -0.1997 0.061 Uiso 1 1 calc R . .
H34B H 0.8276 0.6875 -0.1423 0.061 Uiso 1 1 calc R . .
C35 C 0.8206(5) 0.6954(2) -0.3145(5) 0.0865(19) Uani 1 1 d . . .
H35A H 0.8533 0.6528 -0.3207 0.104 Uiso 1 1 calc R . .
H35B H 0.7585 0.6991 -0.3726 0.104 Uiso 1 1 calc R . .
C36 C 0.9062(3) 0.7422(2) -0.3369(3) 0.0542(10) Uani 1 1 d . . .
H36A H 0.9294 0.7354 -0.4104 0.065 Uiso 1 1 calc R . .
H36B H 0.9708 0.7376 -0.2832 0.065 Uiso 1 1 calc R . .
H36C H 0.8753 0.7848 -0.3320 0.065 Uiso 1 1 calc R . .
C37 C 0.4958(2) 0.74210(13) 0.0634(2) 0.0233(5) Uani 1 1 d . . .
H37 H 0.5329 0.7052 0.0418 0.028 Uiso 1 1 calc R . .
C38 C 0.3958(2) 0.67715(13) 0.1814(2) 0.0267(5) Uani 1 1 d . . .
H38A H 0.4430 0.6743 0.2513 0.032 Uiso 1 1 calc R . .
H38B H 0.4191 0.6431 0.1332 0.032 Uiso 1 1 calc R . .
C39 C 0.2722(2) 0.66602(12) 0.2038(2) 0.0240(5) Uani 1 1 d . . .
C40 C 0.1922(3) 0.67038(14) 0.0978(2) 0.0343(6) Uani 1 1 d . . .
H40A H 0.2161 0.6405 0.0438 0.041 Uiso 1 1 calc R . .
H40B H 0.1939 0.7133 0.0684 0.041 Uiso 1 1 calc R . .
H40C H 0.1162 0.6601 0.1144 0.041 Uiso 1 1 calc R . .
C41 C 0.2650(3) 0.59784(13) 0.2526(3) 0.0322(6) Uani 1 1 d . . .
H41A H 0.3153 0.5947 0.3195 0.039 Uiso 1 1 calc R . .
H41B H 0.2868 0.5669 0.1993 0.039 Uiso 1 1 calc R . .
H41C H 0.1884 0.5894 0.2696 0.039 Uiso 1 1 calc R . .
C42 C 0.2389(2) 0.71264(12) 0.2936(2) 0.0245(5) Uani 1 1 d . . .
H42A H 0.1607 0.7041 0.3080 0.029 Uiso 1 1 calc R . .
H42B H 0.2863 0.7039 0.3618 0.029 Uiso 1 1 calc R . .
C43 C 0.17927(19) 0.82085(13) 0.30642(19) 0.0203(4) Uani 1 1 d . . .
H43 H 0.1161 0.8063 0.3401 0.024 Uiso 1 1 calc R . .
C44 C 0.3364(2) 0.96303(13) 0.2469(2) 0.0256(5) Uani 1 1 d . . .
H44 H 0.4031 0.9724 0.2144 0.031 Uiso 1 1 calc R . .
C45 C 0.2805(2) 1.01225(13) 0.2972(2) 0.0293(6) Uani 1 1 d . . .
H45 H 0.3095 1.0539 0.2970 0.035 Uiso 1 1 calc R . .
C46 C 0.1816(2) 1.00002(13) 0.3482(2) 0.0266(5) Uani 1 1 d . . .
H46 H 0.1421 1.0330 0.3801 0.032 Uiso 1 1 calc R . .
C47 C 0.1434(2) 0.93644(12) 0.3498(2) 0.0224(5) Uani 1 1 d . . .
C48 C 0.2037(2) 0.88892(12) 0.2967(2) 0.0205(5) Uani 1 1 d . . .
C49 C -0.0079(2) 0.95971(13) 0.4631(2) 0.0250(5) Uani 1 1 d . . .
H49A H -0.0549 0.9880 0.4143 0.030 Uiso 1 1 calc R . .
H49B H 0.0456 0.9859 0.5094 0.030 Uiso 1 1 calc R . .
C50 C -0.0812(2) 0.92047(13) 0.5350(2) 0.0255(5) Uani 1 1 d . . .
H50A H -0.0330 0.8939 0.5857 0.031 Uiso 1 1 calc R . .
H50B H -0.1304 0.8922 0.4881 0.031 Uiso 1 1 calc R . .
C51 C -0.1538(2) 0.96462(13) 0.6016(2) 0.0256(5) Uani 1 1 d . . .
H51A H -0.1064 0.9992 0.6338 0.031 Uiso 1 1 calc R . .
H51B H -0.2132 0.9838 0.5514 0.031 Uiso 1 1 calc R . .
C52 C -0.2081(2) 0.92959(14) 0.6942(2) 0.0297(6) Uani 1 1 d . . .
H52A H -0.2525 0.9594 0.7332 0.036 Uiso 1 1 calc R . .
H52B H -0.1497 0.9114 0.7452 0.036 Uiso 1 1 calc R . .
H52C H -0.2564 0.8958 0.6628 0.036 Uiso 1 1 calc R . .
C53 C 0.1500(2) 0.83456(12) 0.0036(2) 0.0222(5) Uani 1 1 d . . .
C54 C 0.5439(2) 0.82572(13) 0.3722(2) 0.0245(5) Uani 1 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
Fe1 N1 2.029(2) . ?
Fe1 N2 1.932(2) . ?
Fe1 N3 1.926(2) . ?
Fe1 N4 2.043(2) . ?
Fe1 N5 1.950(2) . ?
Fe1 N6 1.930(2) . ?
Fe2 N7 2.025(2) . ?
Fe2 N8 1.930(2) . ?
Fe2 N9 1.934(2) . ?
Fe2 N10 2.023(2) . ?
Fe2 N11 1.943(2) . ?
Fe2 N12 1.932(2) . ?
S1 C26 1.640(2) . ?
S2 C27 1.632(3) . ?
S3 C53 1.641(3) . ?
S4 C54 1.638(3) . ?
O1 C4 1.358(4) . ?
O1 C6 1.458(4) . ?
O2 C20 1.348(3) . ?
O2 C22 1.448(3) . ?
O3 C31 1.344(3) . ?
O3 C33 1.445(3) . ?
O4 C47 1.350(3) . ?
O4 C49 1.442(3) . ?
N1 C1 1.333(4) . ?
N1 C5 1.358(4) . ?
N2 C10 1.284(3) . ?
N2 C11 1.483(4) . ?
N3 C16 1.288(3) . ?
N3 C15 1.469(3) . ?
N4 C17 1.346(3) . ?
N4 C21 1.357(3) . ?
N5 C26 1.156(3) . ?
N6 C27 1.159(3) . ?
N7 C28 1.341(3) . ?
N7 C32 1.352(3) . ?
N8 C37 1.281(3) . ?
N8 C38 1.474(3) . ?
N9 C43 1.287(3) . ?
N9 C42 1.476(3) . ?
N10 C44 1.341(3) . ?
N10 C48 1.356(3) . ?
N11 C53 1.158(3) . ?
N12 C54 1.155(3) . ?
C1 C2 1.395(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(4) . ?
C5 C10 1.437(4) . ?
C6 C7 1.479(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.544(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.505(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 C12 1.524(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.530(4) . ?
C12 C15 1.532(4) . ?
C12 C14 1.534(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.438(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(4) . ?
C22 C23 1.503(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.515(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.524(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.413(3) . ?
C32 C37 1.444(3) . ?
C33 C34 1.508(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.545(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.443(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C38 C39 1.523(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.522(4) . ?
C39 C42 1.528(3) . ?
C39 C41 1.538(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C48 1.449(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.395(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.403(3) . ?
C49 C50 1.514(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.529(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.520(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
N2 Fe1 N1 80.84(10) . . ?
N3 Fe1 N1 173.44(10) . . ?
N1 Fe1 N4 105.00(10) . . ?
N5 Fe1 N1 87.55(9) . . ?
N6 Fe1 N1 87.67(10) . . ?
N3 Fe1 N2 93.68(9) . . ?
N2 Fe1 N4 172.09(9) . . ?
N2 Fe1 N5 87.22(9) . . ?
N6 Fe1 N2 92.63(9) . . ?
N3 Fe1 N4 80.81(9) . . ?
N3 Fe1 N5 95.83(9) . . ?
N6 Fe1 N3 88.99(10) . . ?
N5 Fe1 N4 87.70(9) . . ?
N6 Fe1 N4 92.94(9) . . ?
N6 Fe1 N5 175.18(10) . . ?
N8 Fe2 N7 81.10(9) . . ?
N9 Fe2 N7 172.63(9) . . ?
N7 Fe2 N10 104.12(8) . . ?
N11 Fe2 N7 87.67(8) . . ?
N12 Fe2 N7 91.87(9) . . ?
N8 Fe2 N9 93.46(9) . . ?
N8 Fe2 N10 173.19(9) . . ?
N8 Fe2 N11 97.14(9) . . ?
N8 Fe2 N12 88.09(10) . . ?
N9 Fe2 N10 81.72(9) . . ?
N9 Fe2 N11 88.09(9) . . ?
N9 Fe2 N12 92.91(9) . . ?
N11 Fe2 N10 87.54(9) . . ?
N12 Fe2 N10 87.36(9) . . ?
N12 Fe2 N11 174.61(10) . . ?
C4 O1 C6 121.9(3) . . ?
C20 O2 C22 119.1(2) . . ?
C31 O3 C33 118.1(2) . . ?
C47 O4 C49 117.7(2) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Fe1 132.3(2) . . ?
C5 N1 Fe1 110.46(19) . . ?
C10 N2 C11 117.2(2) . . ?
C10 N2 Fe1 115.5(2) . . ?
C11 N2 Fe1 127.29(17) . . ?
C16 N3 C15 117.4(2) . . ?
C16 N3 Fe1 117.11(18) . . ?
C15 N3 Fe1 124.79(16) . . ?
C17 N4 C21 117.6(2) . . ?
C17 N4 Fe1 131.1(2) . . ?
C21 N4 Fe1 111.13(17) . . ?
C26 N5 Fe1 163.5(2) . . ?
C27 N6 Fe1 171.6(2) . . ?
C28 N7 C32 118.1(2) . . ?
C28 N7 Fe2 130.49(17) . . ?
C32 N7 Fe2 111.31(16) . . ?
C37 N8 C38 116.9(2) . . ?
C37 N8 Fe2 116.60(18) . . ?
C38 N8 Fe2 124.98(16) . . ?
C43 N9 C42 117.4(2) . . ?
C43 N9 Fe2 114.82(17) . . ?
C42 N9 Fe2 127.76(16) . . ?
C44 N10 C48 118.0(2) . . ?
C44 N10 Fe2 131.46(17) . . ?
C48 N10 Fe2 110.52(16) . . ?
C53 N11 Fe2 167.03(19) . . ?
C54 N12 Fe2 174.7(2) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
O1 C4 C3 127.2(3) . . ?
O1 C4 C5 114.7(3) . . ?
C3 C4 C5 118.2(3) . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 C10 114.4(2) . . ?
C4 C5 C10 121.5(3) . . ?
O1 C6 C7 112.0(3) . . ?
O1 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
O1 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 109.8(3) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 109.9(3) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C5 116.4(3) . . ?
N2 C10 H10 121.8 . . ?
C5 C10 H10 121.8 . . ?
N2 C11 C12 115.4(2) . . ?
N2 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 112.7(2) . . ?
C11 C12 C15 110.0(2) . . ?
C13 C12 C15 110.9(2) . . ?
C11 C12 C14 106.3(2) . . ?
C13 C12 C14 109.1(2) . . ?
C15 C12 C14 107.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C12 114.3(2) . . ?
N3 C15 H15A 108.7 . . ?
C12 C15 H15A 108.7 . . ?
N3 C15 H15B 108.7 . . ?
C12 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N3 C16 C21 116.1(2) . . ?
N3 C16 H16 121.9 . . ?
C21 C16 H16 121.9 . . ?
N4 C17 C18 121.9(3) . . ?
N4 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
O2 C20 C19 126.5(3) . . ?
O2 C20 C21 115.0(2) . . ?
C19 C20 C21 118.5(3) . . ?
N4 C21 C20 123.2(3) . . ?
N4 C21 C16 114.7(2) . . ?
C20 C21 C16 122.1(2) . . ?
O2 C22 C23 107.2(2) . . ?
O2 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
O2 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
C22 C23 C24 111.9(2) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 112.2(3) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 S1 178.0(2) . . ?
N6 C27 S2 178.9(3) . . ?
N7 C28 C29 121.8(2) . . ?
N7 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 118.3(2) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
O3 C31 C30 126.6(2) . . ?
O3 C31 C32 115.4(2) . . ?
C30 C31 C32 118.0(2) . . ?
N7 C32 C31 123.0(2) . . ?
N7 C32 C37 114.7(2) . . ?
C31 C32 C37 122.3(2) . . ?
O3 C33 C34 106.8(2) . . ?
O3 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O3 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 112.0(3) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 117.2(4) . . ?
C36 C35 H35A 108.0 . . ?
C34 C35 H35A 108.0 . . ?
C36 C35 H35B 108.0 . . ?
C34 C35 H35B 108.0 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C32 116.0(2) . . ?
N8 C37 H37 122.0 . . ?
C32 C37 H37 122.0 . . ?
N8 C38 C39 113.9(2) . . ?
N8 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N8 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 112.0(2) . . ?
C40 C39 C42 112.2(2) . . ?
C38 C39 C42 109.8(2) . . ?
C40 C39 C41 109.0(2) . . ?
C38 C39 C41 107.0(2) . . ?
C42 C39 C41 106.6(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N9 C42 C39 115.0(2) . . ?
N9 C42 H42A 108.5 . . ?
C39 C42 H42A 108.5 . . ?
N9 C42 H42B 108.5 . . ?
C39 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
N9 C43 C48 116.6(2) . . ?
N9 C43 H43 121.7 . . ?
C48 C43 H43 121.7 . . ?
N10 C44 C45 122.2(2) . . ?
N10 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 117.6(2) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 H46 121.2 . . ?
O4 C47 C46 126.5(2) . . ?
O4 C47 C48 114.7(2) . . ?
C46 C47 C48 118.8(2) . . ?
N10 C48 C47 122.6(2) . . ?
N10 C48 C43 114.5(2) . . ?
C47 C48 C43 122.4(2) . . ?
O4 C49 C50 106.9(2) . . ?
O4 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O4 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C49 C50 C51 110.6(2) . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 113.0(2) . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C53 S3 178.0(2) . . ?
N12 C54 S4 179.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.908
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1455021'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 Fe N6 O2 S2'
_chemical_formula_weight         596.59

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.923(5)
_cell_length_b                   21.342(5)
_cell_length_c                   12.365(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.533(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3137(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    400(1)
_cell_measurement_reflns_used    2908
_cell_measurement_theta_min      3.7180
_cell_measurement_theta_max      19.7810

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      400(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17616
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         29.08
_reflns_number_total             7317
_reflns_number_gt                2629
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'HKL DENZO'
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7317
_refine_ls_number_parameters     343
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2587
_refine_ls_wR_factor_gt          0.2074
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.012

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.65293(7) 0.14190(5) 0.57567(7) 0.0949(5) Uani 1 1 d . . .
S1 S 0.98159(19) 0.14313(14) 0.8117(2) 0.1528(10) Uani 1 1 d . . .
S2 S 0.4022(2) 0.12021(13) 0.2641(2) 0.1570(11) Uani 1 1 d . . .
N1 N 0.5430(5) 0.1086(3) 0.6864(5) 0.1069(16) Uani 1 1 d . . .
N2 N 0.5857(4) 0.2215(2) 0.6240(4) 0.1019(15) Uani 1 1 d . . .
N3 N 0.7551(4) 0.1873(3) 0.4819(4) 0.0951(14) Uani 1 1 d . . .
N4 N 0.7274(5) 0.0666(3) 0.5070(4) 0.1107(16) Uani 1 1 d . . .
N5 N 0.7779(6) 0.1380(3) 0.6945(5) 0.1103(18) Uani 1 1 d . . .
N6 N 0.5312(6) 0.1358(3) 0.4517(6) 0.133(2) Uani 1 1 d . . .
O1 O 0.3637(5) 0.1973(3) 0.8474(5) 0.150(2) Uani 1 1 d . . .
O2 O 0.9549(5) 0.0681(3) 0.3380(5) 0.166(2) Uani 1 1 d . . .
C1 C 0.5242(8) 0.0511(5) 0.7189(9) 0.148(3) Uani 1 1 d . . .
H1 H 0.5632 0.0181 0.6899 0.178 Uiso 1 1 calc R . .
C2 C 0.4493(10) 0.0383(6) 0.7939(11) 0.186(4) Uani 1 1 d . . .
H2 H 0.4382 -0.0031 0.8136 0.223 Uiso 1 1 calc R . .
C3 C 0.3938(9) 0.0815(6) 0.8380(9) 0.169(4) Uani 1 1 d . . .
H3 H 0.3438 0.0716 0.8895 0.202 Uiso 1 1 calc R . .
C4 C 0.4106(7) 0.1460(5) 0.8062(7) 0.125(3) Uani 1 1 d . . .
C5 C 0.4875(5) 0.1556(3) 0.7311(5) 0.0944(17) Uani 1 1 d . . .
C6 C 0.2858(8) 0.1922(7) 0.9252(9) 0.177(4) Uani 1 1 d . . .
H6A H 0.2226 0.1672 0.8962 0.212 Uiso 1 1 calc R . .
H6B H 0.3205 0.1708 0.9885 0.212 Uiso 1 1 calc R . .
C7 C 0.2470(10) 0.2504(9) 0.9563(12) 0.238(7) Uani 1 1 d D . .
H7A H 0.2133 0.2724 0.8933 0.286 Uiso 1 1 calc R . .
H7B H 0.3095 0.2752 0.9877 0.286 Uiso 1 1 calc R . .
C8 C 0.1623(15) 0.2421(12) 1.0371(17) 0.357(16) Uani 1 1 d D . .
H8A H 0.0962 0.2208 1.0044 0.428 Uiso 1 1 calc R . .
H8B H 0.1935 0.2175 1.0982 0.428 Uiso 1 1 calc R . .
C9 C 0.134(2) 0.3032(13) 1.072(2) 0.49(3) Uani 1 1 d D . .
H9A H 0.0752 0.3002 1.1206 0.585 Uiso 1 1 calc R . .
H9B H 0.1077 0.3279 1.0099 0.585 Uiso 1 1 calc R . .
H9C H 0.1987 0.3226 1.1082 0.585 Uiso 1 1 calc R . .
C10 C 0.5136(5) 0.2166(3) 0.6941(5) 0.1019(19) Uani 1 1 d . . .
H10 H 0.4790 0.2519 0.7204 0.122 Uiso 1 1 calc R . .
C11 C 0.5976(7) 0.2842(4) 0.5701(7) 0.133(3) Uani 1 1 d . . .
H11A H 0.5727 0.3166 0.6177 0.160 Uiso 1 1 calc R . .
H11B H 0.5481 0.2851 0.5039 0.160 Uiso 1 1 calc R . .
C12 C 0.7144(5) 0.2992(3) 0.5427(5) 0.0901(16) Uani 1 1 d . . .
C13 C 0.7968(8) 0.2970(5) 0.6418(7) 0.156(3) Uani 1 1 d . . .
H13A H 0.7708 0.3237 0.6971 0.187 Uiso 1 1 calc R . .
H13B H 0.8692 0.3112 0.6230 0.187 Uiso 1 1 calc R . .
H13C H 0.8030 0.2548 0.6684 0.187 Uiso 1 1 calc R . .
C14 C 0.7105(9) 0.3655(4) 0.4997(9) 0.161(4) Uani 1 1 d . . .
H14A H 0.6871 0.3934 0.5545 0.193 Uiso 1 1 calc R . .
H14B H 0.6581 0.3678 0.4368 0.193 Uiso 1 1 calc R . .
H14C H 0.7840 0.3775 0.4804 0.193 Uiso 1 1 calc R . .
C15 C 0.7548(7) 0.2545(4) 0.4554(6) 0.126(2) Uani 1 1 d . . .
H15A H 0.7072 0.2607 0.3889 0.152 Uiso 1 1 calc R . .
H15B H 0.8306 0.2665 0.4408 0.152 Uiso 1 1 calc R . .
C16 C 0.8241(6) 0.1521(4) 0.4362(5) 0.104(2) Uani 1 1 d . . .
H16 H 0.8809 0.1690 0.3977 0.125 Uiso 1 1 calc R . .
C17 C 0.7059(9) 0.0060(5) 0.5104(9) 0.155(3) Uani 1 1 d . . .
H17 H 0.6461 -0.0065 0.5493 0.186 Uiso 1 1 calc R . .
C18 C 0.7637(11) -0.0396(6) 0.4621(10) 0.187(4) Uani 1 1 d . . .
H18 H 0.7449 -0.0817 0.4686 0.224 Uiso 1 1 calc R . .
C19 C 0.8506(10) -0.0213(6) 0.4036(9) 0.163(4) Uani 1 1 d . . .
H19 H 0.8939 -0.0512 0.3714 0.195 Uiso 1 1 calc R . .
C20 C 0.8741(7) 0.0421(5) 0.3923(6) 0.132(3) Uani 1 1 d . . .
C21 C 0.8105(6) 0.0847(4) 0.4467(5) 0.106(2) Uani 1 1 d . . .
C22 C 1.0183(11) 0.0293(7) 0.2729(11) 0.223(6) Uani 1 1 d . . .
H22A H 0.9679 0.0012 0.2309 0.268 Uiso 1 1 calc R . .
H22B H 1.0697 0.0041 0.3193 0.268 Uiso 1 1 calc R . .
C23 C 1.0827(11) 0.0665(7) 0.1986(12) 0.230(6) Uani 1 1 d . . .
H23A H 1.1331 0.0946 0.2407 0.277 Uiso 1 1 calc R . .
H23B H 1.0312 0.0918 0.1524 0.277 Uiso 1 1 calc R . .
C24 C 1.1522(16) 0.0243(14) 0.1270(15) 0.331(14) Uani 1 1 d . . .
H24A H 1.2204 0.0131 0.1707 0.398 Uiso 1 1 calc R . .
H24B H 1.1097 -0.0141 0.1145 0.398 Uiso 1 1 calc R . .
C25 C 1.1791(19) 0.0399(12) 0.0449(16) 0.329(12) Uani 1 1 d . . .
H25A H 1.2242 0.0078 0.0156 0.395 Uiso 1 1 calc R . .
H25B H 1.2222 0.0779 0.0536 0.395 Uiso 1 1 calc R . .
H25C H 1.1136 0.0473 -0.0036 0.395 Uiso 1 1 calc R . .
C26 C 0.8626(6) 0.1389(3) 0.7423(6) 0.0959(18) Uani 1 1 d . . .
C27 C 0.4801(6) 0.1296(3) 0.3741(7) 0.105(2) Uani 1 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
Fe N1 2.093(6) . ?
Fe N2 1.990(5) . ?
Fe N3 1.997(5) . ?
Fe N4 2.052(6) . ?
Fe N5 2.010(7) . ?
Fe N6 2.030(8) . ?
S1 C26 1.601(8) . ?
S2 C27 1.598(9) . ?
N1 C1 1.316(11) . ?
N1 C5 1.344(9) . ?
N2 C10 1.271(8) . ?
N2 C11 1.507(9) . ?
N3 C16 1.278(8) . ?
N3 C15 1.471(10) . ?
N4 C17 1.319(11) . ?
N4 C21 1.344(9) . ?
N5 C26 1.129(8) . ?
N6 C27 1.103(8) . ?
O1 C4 1.347(10) . ?
O1 C6 1.394(10) . ?
O2 C20 1.337(10) . ?
O2 C22 1.415(12) . ?
C1 C2 1.364(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.281(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.451(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(10) . ?
C5 C10 1.423(9) . ?
C6 C7 1.389(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.486(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.421(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 C12 1.494(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C15 1.547(10) . ?
C12 C13 1.510(10) . ?
C12 C14 1.512(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.454(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(11) . ?
C22 C23 1.475(18) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.55(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.14(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
N2 Fe N1 78.8(2) . . ?
N3 Fe N1 170.6(2) . . ?
N4 Fe N1 108.6(3) . . ?
N5 Fe N1 88.5(2) . . ?
N6 Fe N1 91.4(3) . . ?
N2 Fe N3 92.2(2) . . ?
N2 Fe N4 172.1(2) . . ?
N2 Fe N5 96.2(2) . . ?
N2 Fe N6 90.0(3) . . ?
N3 Fe N4 80.6(2) . . ?
N3 Fe N5 89.6(2) . . ?
N3 Fe N6 91.4(3) . . ?
N5 Fe N4 87.2(2) . . ?
N6 Fe N4 86.8(3) . . ?
N5 Fe N6 173.6(3) . . ?
C1 N1 C5 118.0(7) . . ?
C1 N1 Fe 130.3(6) . . ?
C5 N1 Fe 111.7(5) . . ?
C10 N2 C11 117.8(6) . . ?
C10 N2 Fe 116.4(5) . . ?
C11 N2 Fe 124.8(4) . . ?
C16 N3 C15 117.7(6) . . ?
C16 N3 Fe 114.5(5) . . ?
C15 N3 Fe 127.7(5) . . ?
C17 N4 C21 117.0(8) . . ?
C17 N4 Fe 131.5(7) . . ?
C21 N4 Fe 111.5(5) . . ?
C26 N5 Fe 164.3(6) . . ?
C27 N6 Fe 167.7(7) . . ?
C4 O1 C6 121.1(8) . . ?
C20 O2 C22 118.8(10) . . ?
N1 C1 C2 122.0(10) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 122.3(11) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 118.7(9) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.6 . . ?
O1 C4 C5 117.1(7) . . ?
O1 C4 C3 126.8(8) . . ?
C5 C4 C3 116.0(9) . . ?
N1 C5 C4 123.1(7) . . ?
N1 C5 C10 115.0(6) . . ?
C4 C5 C10 121.9(7) . . ?
C7 C6 O1 112.1(10) . . ?
C7 C6 H6A 109.1 . . ?
O1 C6 H6A 109.2 . . ?
C7 C6 H6B 109.3 . . ?
O1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 109.8(15) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 106.7(15) . . ?
C9 C8 H8A 105.7 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 114.8 . . ?
C7 C8 H8B 111.8 . . ?
H8A C8 H8B 108.7 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 113.6 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 104.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C5 118.1(6) . . ?
N2 C10 H10 121.0 . . ?
C5 C10 H10 121.0 . . ?
N2 C11 C12 114.4(6) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.8 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C15 C12 C11 111.9(6) . . ?
C15 C12 C13 109.2(6) . . ?
C11 C12 C13 111.6(6) . . ?
C15 C12 C14 109.5(6) . . ?
C11 C12 C14 106.1(6) . . ?
C13 C12 C14 108.3(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.6 . . ?
C12 C14 H14B 109.3 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C12 116.2(6) . . ?
N3 C15 H15A 108.2 . . ?
C12 C15 H15A 108.2 . . ?
N3 C15 H15B 108.3 . . ?
C12 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N3 C16 C21 117.5(7) . . ?
N3 C16 H16 121.2 . . ?
C21 C16 H16 121.3 . . ?
N4 C17 C18 125.6(11) . . ?
N4 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
C19 C18 C17 117.4(12) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C18 C19 C20 119.9(10) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.0 . . ?
O2 C20 C21 114.4(9) . . ?
O2 C20 C19 127.8(9) . . ?
C21 C20 C19 117.7(9) . . ?
N4 C21 C20 122.3(9) . . ?
N4 C21 C16 115.3(6) . . ?
C20 C21 C16 122.3(8) . . ?
O2 C22 C23 111.6(12) . . ?
O2 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
O2 C22 H22B 109.3 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 111.8(14) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 123(3) . . ?
C25 C24 H24A 106.0 . . ?
C23 C24 H24A 106.3 . . ?
C25 C24 H24B 107.1 . . ?
C23 C24 H24B 107.1 . . ?
H24A C24 H24B 106.7 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 108.6 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 S1 177.5(6) . . ?
N6 C27 S2 177.9(8) . . ?

_diffrn_measured_fraction_theta_max 0.870
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.057
