# 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_yuyu
_database_code_depnum_ccdc_archive 'CCDC 1429929'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Fe I2 N2 O3'
_chemical_formula_weight         782.26

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   33.960(7)
_cell_length_b                   10.340(2)
_cell_length_c                   18.590(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.22(3)
_cell_angle_gamma                90.00
_cell_volume                     6461(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_T_max  0.7947
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_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            30251
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         28.32
_reflns_number_total             14872
_reflns_number_gt                11335
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         14872
_refine_ls_number_parameters     701
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3381(2) 0.8301(8) 0.1809(4) 0.0340(18) Uani 1 1 d . . .
C2 C 0.3773(2) 0.9664(9) 0.2880(4) 0.0325(18) Uani 1 1 d . . .
C3 C 0.3953(2) 0.7432(9) 0.3550(4) 0.0374(19) Uani 1 1 d . . .
C4 C 0.4236(2) 0.8036(7) 0.2200(4) 0.0262(16) Uani 1 1 d . . .
C5 C 0.4683(2) 0.8417(8) 0.1422(4) 0.0340(19) Uani 1 1 d . . .
H5 H 0.4788 0.8631 0.0990 0.041 Uiso 1 1 calc R . .
C6 C 0.4893(2) 0.8090(8) 0.2065(4) 0.0339(18) Uani 1 1 d . . .
H6 H 0.5175 0.8034 0.2176 0.041 Uiso 1 1 calc R . .
C7 C 0.4764(2) 0.7489(8) 0.3267(4) 0.0280(17) Uani 1 1 d . . .
C8 C 0.4852(2) 0.6199(9) 0.3429(4) 0.037(2) Uani 1 1 d . . .
C9 C 0.5027(3) 0.5885(10) 0.4140(5) 0.046(2) Uani 1 1 d . . .
H9 H 0.5083 0.5008 0.4270 0.055 Uiso 1 1 calc R . .
C10 C 0.5115(3) 0.6834(10) 0.4640(5) 0.050(3) Uani 1 1 d . . .
H10 H 0.5237 0.6604 0.5115 0.060 Uiso 1 1 calc R . .
C11 C 0.5035(2) 0.8130(11) 0.4485(5) 0.050(3) Uani 1 1 d . . .
H11 H 0.5101 0.8772 0.4848 0.060 Uiso 1 1 calc R . .
C12 C 0.4856(2) 0.8476(7) 0.3791(4) 0.0275(16) Uani 1 1 d . . .
C13 C 0.4772(2) 0.5123(8) 0.2837(4) 0.039(2) Uani 1 1 d . . .
H13 H 0.4580 0.5470 0.2425 0.046 Uiso 1 1 calc R . .
C14 C 0.4788(2) 0.9881(8) 0.3592(4) 0.0312(17) Uani 1 1 d . . .
H14 H 0.4594 0.9909 0.3133 0.037 Uiso 1 1 calc R . .
C15 C 0.5165(3) 0.4810(11) 0.2550(6) 0.074(3) Uani 1 1 d . . .
H15A H 0.5241 0.5543 0.2265 0.111 Uiso 1 1 calc R . .
H15B H 0.5129 0.4039 0.2241 0.111 Uiso 1 1 calc R . .
H15C H 0.5374 0.4649 0.2961 0.111 Uiso 1 1 calc R . .
C16 C 0.4595(3) 0.3929(8) 0.3120(5) 0.054(2) Uani 1 1 d . . .
H16A H 0.4792 0.3516 0.3486 0.081 Uiso 1 1 calc R . .
H16B H 0.4518 0.3325 0.2718 0.081 Uiso 1 1 calc R . .
H16C H 0.4360 0.4165 0.3342 0.081 Uiso 1 1 calc R . .
C17 C 0.5170(3) 1.0538(9) 0.3435(5) 0.048(2) Uani 1 1 d . . .
H17A H 0.5360 1.0583 0.3884 0.072 Uiso 1 1 calc R . .
H17B H 0.5109 1.1414 0.3252 0.072 Uiso 1 1 calc R . .
H17C H 0.5286 1.0038 0.3070 0.072 Uiso 1 1 calc R . .
C18 C 0.4600(2) 1.0641(9) 0.4176(4) 0.042(2) Uani 1 1 d . . .
H18A H 0.4378 1.0143 0.4320 0.063 Uiso 1 1 calc R . .
H18B H 0.4501 1.1476 0.3975 0.063 Uiso 1 1 calc R . .
H18C H 0.4801 1.0787 0.4601 0.063 Uiso 1 1 calc R . .
C19 C 0.3987(2) 0.8615(7) 0.0888(3) 0.0263(16) Uani 1 1 d . . .
C20 C 0.3858(2) 0.9912(8) 0.0757(3) 0.0276(16) Uani 1 1 d . . .
C21 C 0.3591(2) 1.0119(7) 0.0129(4) 0.0315(17) Uani 1 1 d . . .
H21 H 0.3500 1.0975 0.0018 0.038 Uiso 1 1 calc R . .
C22 C 0.3452(2) 0.9130(8) -0.0340(4) 0.0337(19) Uani 1 1 d . . .
H22 H 0.3260 0.9301 -0.0753 0.040 Uiso 1 1 calc R . .
C23 C 0.3595(2) 0.7897(9) -0.0203(5) 0.042(2) Uani 1 1 d . . .
H23 H 0.3505 0.7222 -0.0533 0.050 Uiso 1 1 calc R . .
C24 C 0.3865(2) 0.7621(8) 0.0398(4) 0.0306(18) Uani 1 1 d . . .
C25 C 0.4048(2) 0.6265(8) 0.0529(4) 0.0356(18) Uani 1 1 d . . .
H25 H 0.4146 0.6178 0.1060 0.043 Uiso 1 1 calc R . .
C26 C 0.4015(2) 1.1035(8) 0.1263(4) 0.0324(18) Uani 1 1 d . . .
H26 H 0.4132 1.0655 0.1741 0.039 Uiso 1 1 calc R . .
C27 C 0.3752(3) 0.5182(9) 0.0314(5) 0.060(3) Uani 1 1 d . . .
H27A H 0.3526 0.5272 0.0585 0.089 Uiso 1 1 calc R . .
H27B H 0.3881 0.4345 0.0427 0.089 Uiso 1 1 calc R . .
H27C H 0.3656 0.5232 -0.0208 0.089 Uiso 1 1 calc R . .
C28 C 0.4405(3) 0.6096(10) 0.0117(6) 0.064(3) Uani 1 1 d . . .
H28A H 0.4326 0.6317 -0.0396 0.096 Uiso 1 1 calc R . .
H28B H 0.4495 0.5195 0.0157 0.096 Uiso 1 1 calc R . .
H28C H 0.4621 0.6667 0.0328 0.096 Uiso 1 1 calc R . .
C29 C 0.3679(3) 1.1945(9) 0.1399(5) 0.052(2) Uani 1 1 d . . .
H29A H 0.3782 1.2588 0.1766 0.078 Uiso 1 1 calc R . .
H29B H 0.3466 1.1445 0.1572 0.078 Uiso 1 1 calc R . .
H29C H 0.3574 1.2386 0.0945 0.078 Uiso 1 1 calc R . .
C30 C 0.4346(3) 1.1734(10) 0.0952(5) 0.055(3) Uani 1 1 d . . .
H30A H 0.4243 1.2088 0.0473 0.083 Uiso 1 1 calc R . .
H30B H 0.4562 1.1126 0.0904 0.083 Uiso 1 1 calc R . .
H30C H 0.4448 1.2440 0.1279 0.083 Uiso 1 1 calc R . .
C31 C 0.0896(2) 0.5841(8) 0.1198(4) 0.0315(18) Uani 1 1 d . . .
C32 C 0.1224(2) 0.5122(7) 0.0054(4) 0.0324(18) Uani 1 1 d . . .
C33 C 0.1497(2) 0.3048(9) 0.0819(4) 0.0362(19) Uani 1 1 d . . .
C34 C 0.1751(2) 0.5572(7) 0.1314(4) 0.0239(16) Uani 1 1 d . . .
C35 C 0.2191(2) 0.7069(8) 0.1831(4) 0.0362(19) Uani 1 1 d . . .
H35 H 0.2294 0.7864 0.2033 0.043 Uiso 1 1 calc R . .
C36 C 0.2398(2) 0.6013(7) 0.1760(4) 0.0299(17) Uani 1 1 d . . .
H36 H 0.2676 0.5906 0.1902 0.036 Uiso 1 1 calc R . .
C37 C 0.2289(2) 0.3929(7) 0.1152(4) 0.0284(17) Uani 1 1 d . . .
C38 C 0.2355(2) 0.3962(8) 0.0418(5) 0.037(2) Uani 1 1 d . . .
C39 C 0.2515(3) 0.2846(10) 0.0147(5) 0.047(2) Uani 1 1 d . . .
H39 H 0.2555 0.2813 -0.0348 0.057 Uiso 1 1 calc R . .
C40 C 0.2617(3) 0.1784(9) 0.0597(6) 0.057(3) Uani 1 1 d . . .
H40 H 0.2733 0.1046 0.0407 0.068 Uiso 1 1 calc R . .
C41 C 0.2552(2) 0.1783(9) 0.1313(5) 0.045(2) Uani 1 1 d . . .
H41 H 0.2618 0.1043 0.1609 0.054 Uiso 1 1 calc R . .
C42 C 0.2391(2) 0.2864(8) 0.1597(5) 0.0328(19) Uani 1 1 d . . .
C43 C 0.2353(2) 0.2861(9) 0.2415(5) 0.043(2) Uani 1 1 d . . .
H43 H 0.2178 0.3602 0.2508 0.052 Uiso 1 1 calc R . .
C44 C 0.2282(2) 0.5145(9) -0.0053(4) 0.040(2) Uani 1 1 d . . .
H44 H 0.2081 0.5688 0.0153 0.048 Uiso 1 1 calc R . .
C45 C 0.2663(3) 0.5952(10) -0.0024(5) 0.059(3) Uani 1 1 d . . .
H45A H 0.2769 0.6137 0.0484 0.088 Uiso 1 1 calc R . .
H45B H 0.2602 0.6767 -0.0286 0.088 Uiso 1 1 calc R . .
H45C H 0.2861 0.5468 -0.0251 0.088 Uiso 1 1 calc R . .
C46 C 0.2112(3) 0.4856(11) -0.0859(5) 0.058(3) Uani 1 1 d . . .
H46A H 0.2317 0.4432 -0.1098 0.087 Uiso 1 1 calc R . .
H46B H 0.2032 0.5667 -0.1110 0.087 Uiso 1 1 calc R . .
H46C H 0.1881 0.4284 -0.0877 0.087 Uiso 1 1 calc R . .
C47 C 0.2765(3) 0.3069(10) 0.2888(5) 0.053(3) Uani 1 1 d . . .
H47A H 0.2942 0.2348 0.2812 0.080 Uiso 1 1 calc R . .
H47B H 0.2731 0.3109 0.3402 0.080 Uiso 1 1 calc R . .
H47C H 0.2882 0.3881 0.2747 0.080 Uiso 1 1 calc R . .
C48 C 0.2164(3) 0.1625(10) 0.2656(7) 0.073(3) Uani 1 1 d . . .
H48A H 0.1927 0.1415 0.2310 0.109 Uiso 1 1 calc R . .
H48B H 0.2087 0.1754 0.3140 0.109 Uiso 1 1 calc R . .
H48C H 0.2355 0.0914 0.2674 0.109 Uiso 1 1 calc R . .
C49 C 0.1500(2) 0.7847(7) 0.1524(4) 0.0293(17) Uani 1 1 d . . .
C50 C 0.1370(2) 0.8233(8) 0.2163(5) 0.035(2) Uani 1 1 d . . .
C51 C 0.1118(3) 0.9298(9) 0.2124(5) 0.046(2) Uani 1 1 d . . .
H51 H 0.1032 0.9612 0.2556 0.055 Uiso 1 1 calc R . .
C52 C 0.0993(3) 0.9908(9) 0.1475(5) 0.050(2) Uani 1 1 d . . .
H52 H 0.0813 1.0616 0.1457 0.060 Uiso 1 1 calc R . .
C53 C 0.1126(2) 0.9492(8) 0.0854(5) 0.042(2) Uani 1 1 d . . .
H53 H 0.1035 0.9918 0.0408 0.051 Uiso 1 1 calc R . .
C54 C 0.1390(2) 0.8475(7) 0.0853(4) 0.0298(17) Uani 1 1 d . . .
C55 C 0.1572(3) 0.8169(8) 0.0172(4) 0.038(2) Uani 1 1 d . . .
H55 H 0.1645 0.7231 0.0195 0.046 Uiso 1 1 calc R . .
C56 C 0.1500(2) 0.7647(8) 0.2906(4) 0.0352(19) Uani 1 1 d . . .
H56 H 0.1638 0.6817 0.2828 0.042 Uiso 1 1 calc R . .
C57 C 0.1296(3) 0.8382(10) -0.0540(5) 0.062(3) Uani 1 1 d . . .
H57A H 0.1027 0.8093 -0.0487 0.092 Uiso 1 1 calc R . .
H57B H 0.1393 0.7886 -0.0928 0.092 Uiso 1 1 calc R . .
H57C H 0.1290 0.9304 -0.0664 0.092 Uiso 1 1 calc R . .
C58 C 0.1963(3) 0.8943(9) 0.0179(5) 0.050(2) Uani 1 1 d . . .
H58A H 0.1906 0.9871 0.0196 0.074 Uiso 1 1 calc R . .
H58B H 0.2079 0.8747 -0.0262 0.074 Uiso 1 1 calc R . .
H58C H 0.2151 0.8700 0.0607 0.074 Uiso 1 1 calc R . .
C59 C 0.1801(3) 0.8502(9) 0.3392(5) 0.048(2) Uani 1 1 d . . .
H59A H 0.2044 0.8591 0.3168 0.072 Uiso 1 1 calc R . .
H59B H 0.1866 0.8100 0.3872 0.072 Uiso 1 1 calc R . .
H59C H 0.1685 0.9359 0.3445 0.072 Uiso 1 1 calc R . .
C60 C 0.1141(3) 0.7307(9) 0.3291(5) 0.050(2) Uani 1 1 d . . .
H60A H 0.1028 0.8101 0.3465 0.074 Uiso 1 1 calc R . .
H60B H 0.1227 0.6737 0.3704 0.074 Uiso 1 1 calc R . .
H60C H 0.0938 0.6866 0.2948 0.074 Uiso 1 1 calc R . .
Fe1 Fe 0.37324(3) 0.79919(10) 0.26381(5) 0.0245(2) Uani 1 1 d . . .
Fe2 Fe 0.12518(3) 0.46020(10) 0.09820(5) 0.0274(2) Uani 1 1 d . . .
I1 I 0.306434(15) 0.80798(6) 0.32595(2) 0.04055(15) Uani 1 1 d . . .
I2 I 0.362105(17) 0.55325(5) 0.23081(3) 0.04149(14) Uani 1 1 d . . .
I3 I 0.059759(15) 0.32293(5) 0.05061(3) 0.03813(14) Uani 1 1 d . . .
I4 I 0.123132(17) 0.38585(6) 0.23457(3) 0.04145(14) Uani 1 1 d . . .
N1 N 0.42911(18) 0.8381(6) 0.1508(3) 0.0257(14) Uani 1 1 d . . .
N2 N 0.46204(17) 0.7852(6) 0.2531(3) 0.0259(14) Uani 1 1 d . . .
N3 N 0.21375(17) 0.5093(6) 0.1442(3) 0.0295(14) Uani 1 1 d . . .
N4 N 0.17958(17) 0.6818(6) 0.1558(3) 0.0270(14) Uani 1 1 d . . .
O1 O 0.31271(16) 0.8431(6) 0.1331(3) 0.0459(15) Uani 1 1 d . . .
O2 O 0.37931(17) 1.0721(6) 0.3022(3) 0.0406(14) Uani 1 1 d . . .
O3 O 0.40424(18) 0.7030(7) 0.4116(3) 0.0533(18) Uani 1 1 d . . .
O4 O 0.15970(17) 0.2069(6) 0.0662(4) 0.063(2) Uani 1 1 d . . .
O5 O 0.11881(19) 0.5399(6) -0.0546(3) 0.0539(17) Uani 1 1 d . . .
O6 O 0.06447(17) 0.6504(6) 0.1303(4) 0.0502(16) 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
C1 O1 1.154(9) . ?
C1 Fe1 1.837(8) . ?
C2 O2 1.125(9) . ?
C2 Fe1 1.787(10) . ?
C3 O3 1.132(9) . ?
C3 Fe1 1.847(8) . ?
C4 N1 1.373(8) . ?
C4 N2 1.373(9) . ?
C4 Fe1 1.998(7) . ?
C5 C6 1.344(10) . ?
C5 N1 1.365(9) . ?
C6 N2 1.378(9) . ?
C7 C8 1.391(12) . ?
C7 C12 1.415(10) . ?
C7 N2 1.435(9) . ?
C8 C9 1.407(11) . ?
C8 C13 1.561(12) . ?
C9 C10 1.355(13) . ?
C10 C11 1.390(13) . ?
C11 C12 1.394(11) . ?
C12 C14 1.508(11) . ?
C13 C16 1.501(12) . ?
C13 C15 1.539(12) . ?
C14 C17 1.531(10) . ?
C14 C18 1.550(11) . ?
C19 C24 1.397(11) . ?
C19 C20 1.421(10) . ?
C19 N1 1.455(8) . ?
C20 C21 1.388(10) . ?
C20 C26 1.541(10) . ?
C21 C22 1.383(11) . ?
C22 C23 1.375(12) . ?
C23 C24 1.370(11) . ?
C24 C25 1.540(11) . ?
C25 C27 1.521(12) . ?
C25 C28 1.531(11) . ?
C26 C30 1.519(11) . ?
C26 C29 1.528(11) . ?
C31 O6 1.133(9) . ?
C31 Fe2 1.844(8) . ?
C32 O5 1.141(9) . ?
C32 Fe2 1.797(8) . ?
C33 O4 1.120(9) . ?
C33 Fe2 1.854(9) . ?
C34 N4 1.367(9) . ?
C34 N3 1.390(9) . ?
C34 Fe2 1.992(7) . ?
C35 C36 1.315(10) . ?
C35 N4 1.390(9) . ?
C36 N3 1.374(9) . ?
C37 C42 1.392(11) . ?
C37 C38 1.413(11) . ?
C37 N3 1.444(9) . ?
C38 C39 1.399(11) . ?
C38 C44 1.504(12) . ?
C39 C40 1.394(13) . ?
C40 C41 1.380(14) . ?
C41 C42 1.384(11) . ?
C42 C43 1.544(12) . ?
C43 C48 1.526(12) . ?
C43 C47 1.558(12) . ?
C44 C45 1.535(11) . ?
C44 C46 1.555(11) . ?
C49 C50 1.386(11) . ?
C49 C54 1.408(10) . ?
C49 N4 1.458(9) . ?
C50 C51 1.388(11) . ?
C50 C56 1.515(11) . ?
C51 C52 1.375(12) . ?
C52 C53 1.368(12) . ?
C53 C54 1.381(10) . ?
C54 C55 1.519(10) . ?
C55 C57 1.526(12) . ?
C55 C58 1.550(12) . ?
C56 C60 1.539(11) . ?
C56 C59 1.543(12) . ?
Fe1 I2 2.6306(13) . ?
Fe1 I1 2.6907(12) . ?
Fe2 I4 2.6594(12) . ?
Fe2 I3 2.6780(12) . ?

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
O1 C1 Fe1 172.0(7) . . ?
O2 C2 Fe1 178.7(8) . . ?
O3 C3 Fe1 171.3(7) . . ?
N1 C4 N2 102.0(6) . . ?
N1 C4 Fe1 128.7(5) . . ?
N2 C4 Fe1 129.0(5) . . ?
C6 C5 N1 106.9(6) . . ?
C5 C6 N2 106.5(6) . . ?
C8 C7 C12 121.5(7) . . ?
C8 C7 N2 119.4(7) . . ?
C12 C7 N2 118.6(7) . . ?
C7 C8 C9 118.3(8) . . ?
C7 C8 C13 121.3(7) . . ?
C9 C8 C13 120.4(8) . . ?
C10 C9 C8 120.0(9) . . ?
C9 C10 C11 122.6(8) . . ?
C10 C11 C12 119.1(9) . . ?
C11 C12 C7 118.5(8) . . ?
C11 C12 C14 120.4(7) . . ?
C7 C12 C14 121.1(6) . . ?
C16 C13 C15 111.0(8) . . ?
C16 C13 C8 112.1(7) . . ?
C15 C13 C8 108.8(7) . . ?
C12 C14 C17 111.7(7) . . ?
C12 C14 C18 112.4(6) . . ?
C17 C14 C18 110.7(7) . . ?
C24 C19 C20 121.9(6) . . ?
C24 C19 N1 120.3(7) . . ?
C20 C19 N1 117.4(6) . . ?
C21 C20 C19 116.0(6) . . ?
C21 C20 C26 121.6(7) . . ?
C19 C20 C26 122.3(6) . . ?
C22 C21 C20 122.6(7) . . ?
C23 C22 C21 119.3(7) . . ?
C24 C23 C22 121.4(8) . . ?
C23 C24 C19 118.7(8) . . ?
C23 C24 C25 121.8(7) . . ?
C19 C24 C25 119.5(7) . . ?
C27 C25 C28 109.1(8) . . ?
C27 C25 C24 113.0(7) . . ?
C28 C25 C24 110.9(7) . . ?
C30 C26 C29 112.4(7) . . ?
C30 C26 C20 109.7(6) . . ?
C29 C26 C20 111.3(7) . . ?
O6 C31 Fe2 172.2(7) . . ?
O5 C32 Fe2 175.8(7) . . ?
O4 C33 Fe2 170.5(7) . . ?
N4 C34 N3 102.9(6) . . ?
N4 C34 Fe2 128.8(5) . . ?
N3 C34 Fe2 127.9(5) . . ?
C36 C35 N4 108.1(7) . . ?
C35 C36 N3 107.3(7) . . ?
C42 C37 C38 122.3(7) . . ?
C42 C37 N3 120.5(7) . . ?
C38 C37 N3 117.0(7) . . ?
C39 C38 C37 116.7(8) . . ?
C39 C38 C44 120.1(8) . . ?
C37 C38 C44 123.1(7) . . ?
C40 C39 C38 120.7(8) . . ?
C41 C40 C39 121.3(8) . . ?
C40 C41 C42 119.6(9) . . ?
C41 C42 C37 119.3(8) . . ?
C41 C42 C43 118.0(8) . . ?
C37 C42 C43 122.6(7) . . ?
C48 C43 C42 112.9(8) . . ?
C48 C43 C47 109.4(7) . . ?
C42 C43 C47 111.1(7) . . ?
C38 C44 C45 110.7(7) . . ?
C38 C44 C46 114.3(8) . . ?
C45 C44 C46 109.5(7) . . ?
C50 C49 C54 123.4(7) . . ?
C50 C49 N4 118.4(7) . . ?
C54 C49 N4 118.0(7) . . ?
C49 C50 C51 116.9(8) . . ?
C49 C50 C56 125.5(7) . . ?
C51 C50 C56 117.5(7) . . ?
C52 C51 C50 121.4(9) . . ?
C53 C52 C51 119.8(8) . . ?
C52 C53 C54 122.2(8) . . ?
C53 C54 C49 116.1(7) . . ?
C53 C54 C55 120.0(7) . . ?
C49 C54 C55 123.6(7) . . ?
C54 C55 C57 114.9(7) . . ?
C54 C55 C58 109.6(7) . . ?
C57 C55 C58 110.6(7) . . ?
C50 C56 C60 111.6(7) . . ?
C50 C56 C59 112.8(7) . . ?
C60 C56 C59 111.3(7) . . ?
C2 Fe1 C1 93.5(3) . . ?
C2 Fe1 C3 93.8(4) . . ?
C1 Fe1 C3 162.7(3) . . ?
C2 Fe1 C4 92.3(3) . . ?
C1 Fe1 C4 98.4(3) . . ?
C3 Fe1 C4 97.0(3) . . ?
C2 Fe1 I2 175.9(2) . . ?
C1 Fe1 I2 85.3(3) . . ?
C3 Fe1 I2 86.4(3) . . ?
C4 Fe1 I2 91.7(2) . . ?
C2 Fe1 I1 84.2(2) . . ?
C1 Fe1 I1 82.4(2) . . ?
C3 Fe1 I1 82.7(2) . . ?
C4 Fe1 I1 176.5(2) . . ?
I2 Fe1 I1 91.77(4) . . ?
C32 Fe2 C31 93.1(3) . . ?
C32 Fe2 C33 93.7(4) . . ?
C31 Fe2 C33 163.9(3) . . ?
C32 Fe2 C34 94.1(3) . . ?
C31 Fe2 C34 98.0(3) . . ?
C33 Fe2 C34 96.0(3) . . ?
C32 Fe2 I4 175.5(3) . . ?
C31 Fe2 I4 83.5(2) . . ?
C33 Fe2 I4 88.8(3) . . ?
C34 Fe2 I4 89.3(2) . . ?
C32 Fe2 I3 85.1(2) . . ?
C31 Fe2 I3 84.3(2) . . ?
C33 Fe2 I3 81.8(2) . . ?
C34 Fe2 I3 177.6(2) . . ?
I4 Fe2 I3 91.61(4) . . ?
C5 N1 C4 112.5(6) . . ?
C5 N1 C19 119.8(6) . . ?
C4 N1 C19 127.6(6) . . ?
C4 N2 C6 112.1(6) . . ?
C4 N2 C7 129.3(6) . . ?
C6 N2 C7 118.6(6) . . ?
C36 N3 C34 111.1(6) . . ?
C36 N3 C37 119.7(6) . . ?
C34 N3 C37 127.7(6) . . ?
C34 N4 C35 110.6(6) . . ?
C34 N4 C49 129.1(6) . . ?
C35 N4 C49 120.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 N2 0.4(9) . . . . ?
C12 C7 C8 C9 1.8(11) . . . . ?
N2 C7 C8 C9 174.2(7) . . . . ?
C12 C7 C8 C13 -176.4(7) . . . . ?
N2 C7 C8 C13 -4.1(10) . . . . ?
C7 C8 C9 C10 -2.0(12) . . . . ?
C13 C8 C9 C10 176.3(8) . . . . ?
C8 C9 C10 C11 1.0(14) . . . . ?
C9 C10 C11 C12 0.1(14) . . . . ?
C10 C11 C12 C7 -0.3(12) . . . . ?
C10 C11 C12 C14 -176.2(7) . . . . ?
C8 C7 C12 C11 -0.7(11) . . . . ?
N2 C7 C12 C11 -173.1(7) . . . . ?
C8 C7 C12 C14 175.2(7) . . . . ?
N2 C7 C12 C14 2.8(10) . . . . ?
C7 C8 C13 C16 -137.6(8) . . . . ?
C9 C8 C13 C16 44.2(10) . . . . ?
C7 C8 C13 C15 99.2(9) . . . . ?
C9 C8 C13 C15 -79.0(9) . . . . ?
C11 C12 C14 C17 78.0(9) . . . . ?
C7 C12 C14 C17 -97.8(8) . . . . ?
C11 C12 C14 C18 -47.2(9) . . . . ?
C7 C12 C14 C18 136.9(7) . . . . ?
C24 C19 C20 C21 2.7(10) . . . . ?
N1 C19 C20 C21 175.0(6) . . . . ?
C24 C19 C20 C26 -175.2(7) . . . . ?
N1 C19 C20 C26 -2.9(10) . . . . ?
C19 C20 C21 C22 0.8(11) . . . . ?
C26 C20 C21 C22 178.7(7) . . . . ?
C20 C21 C22 C23 -3.0(12) . . . . ?
C21 C22 C23 C24 1.7(12) . . . . ?
C22 C23 C24 C19 1.6(12) . . . . ?
C22 C23 C24 C25 -175.7(7) . . . . ?
C20 C19 C24 C23 -3.9(11) . . . . ?
N1 C19 C24 C23 -176.0(7) . . . . ?
C20 C19 C24 C25 173.5(6) . . . . ?
N1 C19 C24 C25 1.3(10) . . . . ?
C23 C24 C25 C27 -39.2(10) . . . . ?
C19 C24 C25 C27 143.5(8) . . . . ?
C23 C24 C25 C28 83.6(10) . . . . ?
C19 C24 C25 C28 -93.7(9) . . . . ?
C21 C20 C26 C30 -79.9(9) . . . . ?
C19 C20 C26 C30 97.9(8) . . . . ?
C21 C20 C26 C29 45.1(9) . . . . ?
C19 C20 C26 C29 -137.2(7) . . . . ?
N4 C35 C36 N3 0.2(9) . . . . ?
C42 C37 C38 C39 2.3(11) . . . . ?
N3 C37 C38 C39 177.8(7) . . . . ?
C42 C37 C38 C44 -174.3(7) . . . . ?
N3 C37 C38 C44 1.2(10) . . . . ?
C37 C38 C39 C40 -2.4(12) . . . . ?
C44 C38 C39 C40 174.3(8) . . . . ?
C38 C39 C40 C41 2.0(14) . . . . ?
C39 C40 C41 C42 -1.4(14) . . . . ?
C40 C41 C42 C37 1.2(12) . . . . ?
C40 C41 C42 C43 -175.5(8) . . . . ?
C38 C37 C42 C41 -1.7(11) . . . . ?
N3 C37 C42 C41 -177.1(7) . . . . ?
C38 C37 C42 C43 174.8(7) . . . . ?
N3 C37 C42 C43 -0.6(11) . . . . ?
C41 C42 C43 C48 -48.4(10) . . . . ?
C37 C42 C43 C48 135.0(8) . . . . ?
C41 C42 C43 C47 74.9(9) . . . . ?
C37 C42 C43 C47 -101.7(9) . . . . ?
C39 C38 C44 C45 -83.9(9) . . . . ?
C37 C38 C44 C45 92.6(9) . . . . ?
C39 C38 C44 C46 40.2(10) . . . . ?
C37 C38 C44 C46 -143.3(8) . . . . ?
C54 C49 C50 C51 -0.1(12) . . . . ?
N4 C49 C50 C51 173.8(7) . . . . ?
C54 C49 C50 C56 -175.8(7) . . . . ?
N4 C49 C50 C56 -1.9(12) . . . . ?
C49 C50 C51 C52 2.6(13) . . . . ?
C56 C50 C51 C52 178.6(8) . . . . ?
C50 C51 C52 C53 -2.3(14) . . . . ?
C51 C52 C53 C54 -0.5(14) . . . . ?
C52 C53 C54 C49 2.8(12) . . . . ?
C52 C53 C54 C55 -171.8(8) . . . . ?
C50 C49 C54 C53 -2.4(11) . . . . ?
N4 C49 C54 C53 -176.4(7) . . . . ?
C50 C49 C54 C55 171.9(7) . . . . ?
N4 C49 C54 C55 -2.0(11) . . . . ?
C53 C54 C55 C57 -35.8(11) . . . . ?
C49 C54 C55 C57 150.1(8) . . . . ?
C53 C54 C55 C58 89.5(9) . . . . ?
C49 C54 C55 C58 -84.6(9) . . . . ?
C49 C50 C56 C60 -130.4(8) . . . . ?
C51 C50 C56 C60 54.0(10) . . . . ?
C49 C50 C56 C59 103.5(9) . . . . ?
C51 C50 C56 C59 -72.1(10) . . . . ?
O2 C2 Fe1 C1 11(35) . . . . ?
O2 C2 Fe1 C3 -153(100) . . . . ?
O2 C2 Fe1 C4 110(35) . . . . ?
O2 C2 Fe1 I2 -61(36) . . . . ?
O2 C2 Fe1 I1 -71(35) . . . . ?
O1 C1 Fe1 C2 -109(5) . . . . ?
O1 C1 Fe1 C3 6(6) . . . . ?
O1 C1 Fe1 C4 159(5) . . . . ?
O1 C1 Fe1 I2 68(5) . . . . ?
O1 C1 Fe1 I1 -25(5) . . . . ?
O3 C3 Fe1 C2 111(5) . . . . ?
O3 C3 Fe1 C1 -3(6) . . . . ?
O3 C3 Fe1 C4 -156(5) . . . . ?
O3 C3 Fe1 I2 -65(5) . . . . ?
O3 C3 Fe1 I1 28(5) . . . . ?
N1 C4 Fe1 C2 -85.8(7) . . . . ?
N2 C4 Fe1 C2 87.1(7) . . . . ?
N1 C4 Fe1 C1 8.1(7) . . . . ?
N2 C4 Fe1 C1 -179.0(6) . . . . ?
N1 C4 Fe1 C3 -179.9(7) . . . . ?
N2 C4 Fe1 C3 -7.0(7) . . . . ?
N1 C4 Fe1 I2 93.6(6) . . . . ?
N2 C4 Fe1 I2 -93.5(6) . . . . ?
N1 C4 Fe1 I1 -95(3) . . . . ?
N2 C4 Fe1 I1 78(4) . . . . ?
O5 C32 Fe2 C31 -92(11) . . . . ?
O5 C32 Fe2 C33 74(11) . . . . ?
O5 C32 Fe2 C34 170(11) . . . . ?
O5 C32 Fe2 I4 -51(13) . . . . ?
O5 C32 Fe2 I3 -8(11) . . . . ?
O6 C31 Fe2 C32 87(5) . . . . ?
O6 C31 Fe2 C33 -29(6) . . . . ?
O6 C31 Fe2 C34 -179(100) . . . . ?
O6 C31 Fe2 I4 -90(5) . . . . ?
O6 C31 Fe2 I3 2(5) . . . . ?
O4 C33 Fe2 C32 -66(5) . . . . ?
O4 C33 Fe2 C31 49(6) . . . . ?
O4 C33 Fe2 C34 -161(5) . . . . ?
O4 C33 Fe2 I4 110(5) . . . . ?
O4 C33 Fe2 I3 18(5) . . . . ?
N4 C34 Fe2 C32 88.5(7) . . . . ?
N3 C34 Fe2 C32 -100.6(6) . . . . ?
N4 C34 Fe2 C31 -5.3(7) . . . . ?
N3 C34 Fe2 C31 165.6(6) . . . . ?
N4 C34 Fe2 C33 -177.3(6) . . . . ?
N3 C34 Fe2 C33 -6.4(7) . . . . ?
N4 C34 Fe2 I4 -88.6(6) . . . . ?
N3 C34 Fe2 I4 82.3(6) . . . . ?
N4 C34 Fe2 I3 160(5) . . . . ?
N3 C34 Fe2 I3 -30(5) . . . . ?
C6 C5 N1 C4 0.0(9) . . . . ?
C6 C5 N1 C19 -176.3(7) . . . . ?
N2 C4 N1 C5 -0.4(8) . . . . ?
Fe1 C4 N1 C5 173.9(6) . . . . ?
N2 C4 N1 C19 175.5(7) . . . . ?
Fe1 C4 N1 C19 -10.1(11) . . . . ?
C24 C19 N1 C5 82.0(9) . . . . ?
C20 C19 N1 C5 -90.5(8) . . . . ?
C24 C19 N1 C4 -93.7(9) . . . . ?
C20 C19 N1 C4 93.8(8) . . . . ?
N1 C4 N2 C6 0.7(8) . . . . ?
Fe1 C4 N2 C6 -173.6(6) . . . . ?
N1 C4 N2 C7 179.3(7) . . . . ?
Fe1 C4 N2 C7 5.0(11) . . . . ?
C5 C6 N2 C4 -0.7(9) . . . . ?
C5 C6 N2 C7 -179.5(7) . . . . ?
C8 C7 N2 C4 96.8(9) . . . . ?
C12 C7 N2 C4 -90.6(9) . . . . ?
C8 C7 N2 C6 -84.6(9) . . . . ?
C12 C7 N2 C6 87.9(8) . . . . ?
C35 C36 N3 C34 -0.8(9) . . . . ?
C35 C36 N3 C37 166.5(7) . . . . ?
N4 C34 N3 C36 1.0(7) . . . . ?
Fe2 C34 N3 C36 -171.7(5) . . . . ?
N4 C34 N3 C37 -165.0(7) . . . . ?
Fe2 C34 N3 C37 22.3(10) . . . . ?
C42 C37 N3 C36 86.2(9) . . . . ?
C38 C37 N3 C36 -89.5(8) . . . . ?
C42 C37 N3 C34 -108.9(8) . . . . ?
C38 C37 N3 C34 75.5(9) . . . . ?
N3 C34 N4 C35 -0.8(7) . . . . ?
Fe2 C34 N4 C35 171.8(5) . . . . ?
N3 C34 N4 C49 175.3(7) . . . . ?
Fe2 C34 N4 C49 -12.1(10) . . . . ?
C36 C35 N4 C34 0.4(9) . . . . ?
C36 C35 N4 C49 -176.1(7) . . . . ?
C50 C49 N4 C34 109.1(8) . . . . ?
C54 C49 N4 C34 -76.7(9) . . . . ?
C50 C49 N4 C35 -75.2(9) . . . . ?
C54 C49 N4 C35 99.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_r141110e1
_database_code_depnum_ccdc_archive 'CCDC 1429930'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 Fe I2 N2 O3'
_chemical_formula_weight         784.27

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   18.490(4)
_cell_length_b                   10.356(2)
_cell_length_c                   33.072(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6333(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11944
_cell_measurement_theta_min      2.0607
_cell_measurement_theta_max      27.8625

_exptl_crystal_description       block
_exptl_crystal_colour            darkred
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_T_max  0.7569
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            58885
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         27.87
_reflns_number_total             15063
_reflns_number_gt                11502
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0557P)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     SHELXL
_refine_ls_extinction_coef       0.00084(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         15063
_refine_ls_number_parameters     702
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.77858(4) 0.55482(7) 0.685998(19) 0.03279(16) Uani 1 1 d . . .
I2 I 0.88967(4) 0.30163(6) 0.74287(2) 0.03366(16) Uani 1 1 d . . .
I3 I 0.83450(3) 0.15525(6) 0.502057(19) 0.03127(15) Uani 1 1 d . . .
I4 I 0.99873(4) 0.10674(6) 0.43333(2) 0.03608(16) Uani 1 1 d . . .
Fe1 Fe 0.85826(7) 0.54628(13) 0.75405(4) 0.0228(3) Uani 1 1 d . . .
Fe2 Fe 0.97071(7) 0.23205(12) 0.50247(4) 0.0247(3) Uani 1 1 d . . .
O5 O 1.1151(4) 0.2969(6) 0.49343(19) 0.0256(14) Uani 1 1 d U . .
C32 C 1.0706(6) 0.2799(10) 0.4969(3) 0.032(2) Uani 1 1 d U . .
O1 O 0.8177(4) 0.8166(7) 0.7615(2) 0.0347(16) Uani 1 1 d . . .
O2 O 0.7194(4) 0.4392(7) 0.7843(2) 0.0354(17) Uani 1 1 d . . .
O3 O 0.9706(4) 0.5944(7) 0.69133(18) 0.0319(16) Uani 1 1 d . . .
O4 O 0.9241(4) 0.4254(7) 0.44243(18) 0.0371(18) Uani 1 1 d . . .
O6 O 1.0160(4) -0.0239(7) 0.5339(2) 0.0418(19) Uani 1 1 d . . .
N1 N 0.8905(4) 0.5307(7) 0.8434(2) 0.0211(16) Uani 1 1 d . . .
N2 N 0.9848(4) 0.5923(7) 0.8085(2) 0.0234(16) Uani 1 1 d . . .
N3 N 0.9258(4) 0.4444(7) 0.5583(2) 0.0181(15) Uani 1 1 d . . .
N4 N 0.9463(4) 0.2680(7) 0.5915(2) 0.0206(16) Uani 1 1 d . . .
C1 C 0.8350(5) 0.7100(11) 0.7595(3) 0.031(2) Uani 1 1 d . . .
C2 C 0.7732(6) 0.4820(9) 0.7756(3) 0.029(2) Uani 1 1 d . . .
C3 C 0.9330(5) 0.5779(9) 0.7177(3) 0.030(2) Uani 1 1 d . . .
C4 C 0.8201(5) 0.4883(10) 0.8571(3) 0.028(2) Uani 1 1 d . . .
C5 C 0.7670(6) 0.5772(10) 0.8661(3) 0.030(2) Uani 1 1 d . . .
C6 C 0.7043(6) 0.5312(10) 0.8836(3) 0.036(2) Uani 1 1 d . . .
H6 H 0.6678 0.5915 0.8908 0.043 Uiso 1 1 calc R . .
C7 C 0.6923(6) 0.4046(11) 0.8910(3) 0.034(2) Uani 1 1 d . . .
H7 H 0.6474 0.3766 0.9019 0.040 Uiso 1 1 calc R . .
C8 C 0.7481(6) 0.3138(10) 0.8821(3) 0.035(2) Uani 1 1 d . . .
H8 H 0.7412 0.2249 0.8882 0.042 Uiso 1 1 calc R . .
C9 C 0.8124(5) 0.3544(9) 0.8648(3) 0.028(2) Uani 1 1 d . . .
C10 C 0.8727(6) 0.2539(10) 0.8590(3) 0.032(2) Uani 1 1 d . . .
H10 H 0.9104 0.2925 0.8411 0.038 Uiso 1 1 calc R . .
C11 C 0.8435(6) 0.1305(10) 0.8383(4) 0.049(3) Uani 1 1 d . . .
H11A H 0.8160 0.1545 0.8141 0.074 Uiso 1 1 calc R . .
H11B H 0.8120 0.0838 0.8571 0.074 Uiso 1 1 calc R . .
H11C H 0.8841 0.0750 0.8305 0.074 Uiso 1 1 calc R . .
C12 C 0.9081(8) 0.2218(12) 0.8996(4) 0.056(4) Uani 1 1 d . . .
H12A H 0.8729 0.1789 0.9172 0.084 Uiso 1 1 calc R . .
H12B H 0.9248 0.3016 0.9125 0.084 Uiso 1 1 calc R . .
H12C H 0.9495 0.1643 0.8952 0.084 Uiso 1 1 calc R . .
C13 C 0.7778(6) 0.7226(10) 0.8609(3) 0.031(2) Uani 1 1 d . . .
H13 H 0.8227 0.7367 0.8446 0.037 Uiso 1 1 calc R . .
C14 C 0.7875(7) 0.7891(11) 0.9019(3) 0.048(3) Uani 1 1 d . . .
H14A H 0.8222 0.7403 0.9182 0.073 Uiso 1 1 calc R . .
H14B H 0.7409 0.7925 0.9159 0.073 Uiso 1 1 calc R . .
H14C H 0.8056 0.8771 0.8977 0.073 Uiso 1 1 calc R . .
C15 C 0.7142(6) 0.7827(11) 0.8381(3) 0.041(3) Uani 1 1 d . . .
H15A H 0.6730 0.7924 0.8565 0.061 Uiso 1 1 calc R . .
H15B H 0.7005 0.7267 0.8155 0.061 Uiso 1 1 calc R . .
H15C H 0.7283 0.8677 0.8277 0.061 Uiso 1 1 calc R . .
C16 C 0.9443(6) 0.5569(13) 0.8736(3) 0.044(3) Uani 1 1 d . . .
H16A H 0.9567 0.4772 0.8886 0.053 Uiso 1 1 calc R . .
H16B H 0.9265 0.6222 0.8931 0.053 Uiso 1 1 calc R . .
C17 C 1.0084(7) 0.6066(13) 0.8513(3) 0.044(3) Uani 1 1 d . . .
H17A H 1.0183 0.6980 0.8581 0.052 Uiso 1 1 calc R . .
H17B H 1.0520 0.5542 0.8569 0.052 Uiso 1 1 calc R . .
C18 C 0.9154(5) 0.5521(8) 0.8056(3) 0.0229(19) Uani 1 1 d . . .
C19 C 1.0373(5) 0.6200(8) 0.7787(3) 0.0232(19) Uani 1 1 d . . .
C20 C 1.0836(5) 0.5177(9) 0.7661(3) 0.0236(19) Uani 1 1 d . . .
C21 C 1.1377(5) 0.5499(9) 0.7398(3) 0.031(2) Uani 1 1 d . . .
H21 H 1.1706 0.4840 0.7319 0.037 Uiso 1 1 calc R . .
C22 C 1.1476(5) 0.6711(10) 0.7241(3) 0.033(2) Uani 1 1 d . . .
H22 H 1.1848 0.6877 0.7049 0.039 Uiso 1 1 calc R . .
C23 C 1.1015(5) 0.7697(9) 0.7371(3) 0.027(2) Uani 1 1 d . . .
H23 H 1.1070 0.8540 0.7261 0.032 Uiso 1 1 calc R . .
C24 C 1.0484(5) 0.7477(10) 0.7654(3) 0.029(2) Uani 1 1 d . . .
C25 C 1.0013(5) 0.8569(10) 0.7796(3) 0.029(2) Uani 1 1 d . . .
H25 H 0.9593 0.8188 0.7945 0.035 Uiso 1 1 calc R . .
C26 C 1.0441(6) 0.9443(10) 0.8099(3) 0.036(2) Uani 1 1 d . . .
H26A H 1.0117 1.0101 0.8210 0.054 Uiso 1 1 calc R . .
H26B H 1.0842 0.9864 0.7956 0.054 Uiso 1 1 calc R . .
H26C H 1.0634 0.8911 0.8319 0.054 Uiso 1 1 calc R . .
C27 C 0.9721(5) 0.9401(9) 0.7461(3) 0.031(2) Uani 1 1 d . . .
H27A H 0.9392 0.8891 0.7292 0.046 Uiso 1 1 calc R . .
H27B H 1.0122 0.9720 0.7295 0.046 Uiso 1 1 calc R . .
H27C H 0.9458 1.0135 0.7577 0.046 Uiso 1 1 calc R . .
C28 C 1.0785(6) 0.3816(9) 0.7820(3) 0.031(2) Uani 1 1 d . . .
H28 H 1.0292 0.3693 0.7938 0.037 Uiso 1 1 calc R . .
C29 C 1.0901(6) 0.2780(10) 0.7491(3) 0.040(3) Uani 1 1 d . . .
H29A H 1.1408 0.2507 0.7492 0.060 Uiso 1 1 calc R . .
H29B H 1.0777 0.3139 0.7226 0.060 Uiso 1 1 calc R . .
H29C H 1.0591 0.2034 0.7548 0.060 Uiso 1 1 calc R . .
C30 C 1.1349(8) 0.3576(12) 0.8157(4) 0.059(4) Uani 1 1 d . . .
H30A H 1.1246 0.4142 0.8388 0.088 Uiso 1 1 calc R . .
H30B H 1.1835 0.3761 0.8054 0.088 Uiso 1 1 calc R . .
H30C H 1.1324 0.2672 0.8244 0.088 Uiso 1 1 calc R . .
C31 C 0.9399(5) 0.3601(10) 0.4670(3) 0.029(2) Uani 1 1 d . . .
C33 C 0.9965(6) 0.0765(11) 0.5249(3) 0.034(2) Uani 1 1 d . . .
C34 C 0.9216(6) 0.5483(9) 0.5290(3) 0.028(2) Uani 1 1 d . . .
C35 C 0.9857(6) 0.6136(9) 0.5182(3) 0.028(2) Uani 1 1 d . . .
C36 C 0.9776(6) 0.7189(10) 0.4928(3) 0.034(2) Uani 1 1 d . . .
H36 H 1.0201 0.7626 0.4841 0.041 Uiso 1 1 calc R . .
C37 C 0.9132(6) 0.7631(11) 0.4797(3) 0.038(3) Uani 1 1 d . . .
H37 H 0.9109 0.8371 0.4627 0.045 Uiso 1 1 calc R . .
C38 C 0.8514(6) 0.7008(9) 0.4910(3) 0.031(2) Uani 1 1 d . . .
H38 H 0.8059 0.7326 0.4821 0.037 Uiso 1 1 calc R . .
C39 C 0.8542(5) 0.5897(9) 0.5157(3) 0.028(2) Uani 1 1 d . . .
C40 C 0.7829(5) 0.5237(9) 0.5284(3) 0.028(2) Uani 1 1 d . . .
H40 H 0.7946 0.4410 0.5426 0.034 Uiso 1 1 calc R . .
C41 C 0.7370(7) 0.4931(10) 0.4908(3) 0.043(3) Uani 1 1 d . . .
H41A H 0.7665 0.4459 0.4711 0.064 Uiso 1 1 calc R . .
H41B H 0.7199 0.5738 0.4786 0.064 Uiso 1 1 calc R . .
H41C H 0.6954 0.4400 0.4986 0.064 Uiso 1 1 calc R . .
C42 C 0.7383(6) 0.6115(10) 0.5579(3) 0.037(2) Uani 1 1 d . . .
H42A H 0.6907 0.5728 0.5625 0.056 Uiso 1 1 calc R . .
H42B H 0.7324 0.6973 0.5458 0.056 Uiso 1 1 calc R . .
H42C H 0.7641 0.6193 0.5837 0.056 Uiso 1 1 calc R . .
C43 C 1.0603(5) 0.5813(10) 0.5355(3) 0.030(2) Uani 1 1 d . . .
H43 H 1.0597 0.4894 0.5447 0.037 Uiso 1 1 calc R . .
C44 C 1.1218(6) 0.5977(11) 0.5053(4) 0.045(3) Uani 1 1 d . . .
H44A H 1.1319 0.6898 0.5016 0.068 Uiso 1 1 calc R . .
H44B H 1.1078 0.5595 0.4793 0.068 Uiso 1 1 calc R . .
H44C H 1.1652 0.5543 0.5155 0.068 Uiso 1 1 calc R . .
C45 C 1.0769(6) 0.6695(11) 0.5732(3) 0.043(3) Uani 1 1 d . . .
H45A H 1.0381 0.6602 0.5932 0.064 Uiso 1 1 calc R . .
H45B H 1.0800 0.7598 0.5646 0.064 Uiso 1 1 calc R . .
H45C H 1.1230 0.6433 0.5854 0.064 Uiso 1 1 calc R . .
C46 C 0.9119(6) 0.4777(10) 0.6013(3) 0.030(2) Uani 1 1 d . . .
H46A H 0.8657 0.5249 0.6043 0.037 Uiso 1 1 calc R . .
H46B H 0.9516 0.5309 0.6125 0.037 Uiso 1 1 calc R . .
C47 C 0.9085(5) 0.3487(10) 0.6215(3) 0.028(2) Uani 1 1 d . . .
H47A H 0.9341 0.3493 0.6478 0.034 Uiso 1 1 calc R . .
H47B H 0.8579 0.3200 0.6256 0.034 Uiso 1 1 calc R . .
C48 C 0.9494(5) 0.3209(9) 0.5542(3) 0.0227(19) Uani 1 1 d . . .
C49 C 0.9814(5) 0.1533(9) 0.6060(3) 0.024(2) Uani 1 1 d . . .
C50 C 0.9396(6) 0.0434(9) 0.6169(3) 0.031(2) Uani 1 1 d . . .
C51 C 0.9773(7) -0.0597(10) 0.6336(3) 0.038(3) Uani 1 1 d . . .
H51 H 0.9503 -0.1336 0.6415 0.045 Uiso 1 1 calc R . .
C52 C 1.0490(7) -0.0625(12) 0.6392(3) 0.047(3) Uani 1 1 d . . .
H52 H 1.0716 -0.1375 0.6499 0.056 Uiso 1 1 calc R . .
C53 C 1.0897(6) 0.0451(11) 0.6293(3) 0.040(3) Uani 1 1 d . . .
H53 H 1.1405 0.0436 0.6335 0.048 Uiso 1 1 calc R . .
C54 C 1.0569(5) 0.1583(10) 0.6129(3) 0.029(2) Uani 1 1 d . . .
C55 C 1.1011(5) 0.2746(11) 0.6035(3) 0.034(2) Uani 1 1 d . . .
H55 H 1.0762 0.3250 0.5818 0.041 Uiso 1 1 calc R . .
C56 C 1.1075(7) 0.3601(12) 0.6412(4) 0.049(3) Uani 1 1 d . . .
H56A H 1.1387 0.3178 0.6611 0.073 Uiso 1 1 calc R . .
H56B H 1.0594 0.3735 0.6529 0.073 Uiso 1 1 calc R . .
H56C H 1.1283 0.4437 0.6337 0.073 Uiso 1 1 calc R . .
C57 C 1.1778(7) 0.2480(15) 0.5901(4) 0.055(3) Uani 1 1 d . . .
H57A H 1.1775 0.1842 0.5682 0.082 Uiso 1 1 calc R . .
H57B H 1.2057 0.2142 0.6130 0.082 Uiso 1 1 calc R . .
H57C H 1.2000 0.3282 0.5805 0.082 Uiso 1 1 calc R . .
C58 C 0.8577(6) 0.0397(10) 0.6120(3) 0.035(2) Uani 1 1 d . . .
H58 H 0.8423 0.1166 0.5959 0.042 Uiso 1 1 calc R . .
C59 C 0.8311(7) -0.0839(10) 0.5903(3) 0.044(3) Uani 1 1 d . . .
H59A H 0.8432 -0.1597 0.6067 0.065 Uiso 1 1 calc R . .
H59B H 0.8547 -0.0908 0.5639 0.065 Uiso 1 1 calc R . .
H59C H 0.7786 -0.0794 0.5866 0.065 Uiso 1 1 calc R . .
C60 C 0.8223(7) 0.0468(12) 0.6539(3) 0.043(3) Uani 1 1 d . . .
H60A H 0.8401 0.1231 0.6683 0.064 Uiso 1 1 calc R . .
H60B H 0.8343 -0.0310 0.6693 0.064 Uiso 1 1 calc R . .
H60C H 0.7697 0.0529 0.6508 0.064 Uiso 1 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
I1 Fe1 2.6914(15) . ?
I2 Fe1 2.6255(15) . ?
I3 Fe2 2.6411(16) . ?
I4 Fe2 2.6797(15) . ?
Fe1 C1 1.758(11) . ?
Fe1 C2 1.850(11) . ?
Fe1 C3 1.861(11) . ?
Fe1 C18 2.006(9) . ?
Fe2 C33 1.836(11) . ?
Fe2 C31 1.860(12) . ?
Fe2 C32 1.921(11) . ?
Fe2 C48 1.982(9) . ?
O5 C32 0.850(10) . ?
O1 C1 1.152(12) . ?
O2 C2 1.128(11) . ?
O3 C3 1.129(12) . ?
O4 C31 1.097(12) . ?
O6 C33 1.141(12) . ?
N1 C18 1.350(11) . ?
N1 C16 1.436(12) . ?
N1 C4 1.447(12) . ?
N2 C18 1.352(11) . ?
N2 C19 1.413(11) . ?
N2 C17 1.487(12) . ?
N3 C48 1.359(11) . ?
N3 C34 1.450(11) . ?
N3 C46 1.483(11) . ?
N4 C48 1.351(11) . ?
N4 C49 1.437(11) . ?
N4 C47 1.474(11) . ?
C4 C5 1.379(14) . ?
C4 C9 1.417(13) . ?
C5 C6 1.379(14) . ?
C5 C13 1.529(14) . ?
C6 C7 1.352(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.428(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.537(14) . ?
C10 C12 1.531(14) . ?
C10 C11 1.547(15) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.529(14) . ?
C13 C14 1.532(14) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.488(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C24 1.410(13) . ?
C19 C20 1.425(12) . ?
C20 C21 1.367(13) . ?
C20 C28 1.506(12) . ?
C21 C22 1.371(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.502(13) . ?
C25 C27 1.505(13) . ?
C25 C26 1.564(14) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.541(14) . ?
C28 C30 1.548(13) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C39 1.390(14) . ?
C34 C35 1.411(14) . ?
C35 C36 1.385(13) . ?
C35 C43 1.530(14) . ?
C36 C37 1.348(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.412(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.544(13) . ?
C40 C41 1.540(14) . ?
C40 C42 1.566(13) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.523(14) . ?
C43 C45 1.576(14) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.496(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 C54 1.415(14) . ?
C49 C50 1.422(13) . ?
C50 C51 1.389(13) . ?
C50 C58 1.523(15) . ?
C51 C52 1.338(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.428(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.488(15) . ?
C55 C57 1.512(15) . ?
C55 C56 1.533(15) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.533(14) . ?
C58 C59 1.548(13) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
C1 Fe1 C2 95.7(4) . . ?
C1 Fe1 C3 94.5(4) . . ?
C2 Fe1 C3 160.6(4) . . ?
C1 Fe1 C18 90.7(4) . . ?
C2 Fe1 C18 97.5(4) . . ?
C3 Fe1 C18 98.8(4) . . ?
C1 Fe1 I2 177.5(3) . . ?
C2 Fe1 I2 84.0(3) . . ?
C3 Fe1 I2 85.1(3) . . ?
C18 Fe1 I2 91.8(3) . . ?
C1 Fe1 I1 85.5(3) . . ?
C2 Fe1 I1 82.4(3) . . ?
C3 Fe1 I1 82.0(3) . . ?
C18 Fe1 I1 176.1(3) . . ?
I2 Fe1 I1 92.00(4) . . ?
C33 Fe2 C31 163.6(4) . . ?
C33 Fe2 C32 90.9(4) . . ?
C31 Fe2 C32 92.9(4) . . ?
C33 Fe2 C48 96.4(4) . . ?
C31 Fe2 C48 98.8(4) . . ?
C32 Fe2 C48 98.9(4) . . ?
C33 Fe2 I3 89.2(3) . . ?
C31 Fe2 I3 85.4(3) . . ?
C32 Fe2 I3 173.7(3) . . ?
C48 Fe2 I3 87.4(3) . . ?
C33 Fe2 I4 82.5(3) . . ?
C31 Fe2 I4 82.3(3) . . ?
C32 Fe2 I4 81.8(3) . . ?
C48 Fe2 I4 178.7(3) . . ?
I3 Fe2 I4 91.95(5) . . ?
O5 C32 Fe2 176.4(11) . . ?
C18 N1 C16 112.2(8) . . ?
C18 N1 C4 130.3(8) . . ?
C16 N1 C4 117.5(7) . . ?
C18 N2 C19 131.7(8) . . ?
C18 N2 C17 112.2(8) . . ?
C19 N2 C17 116.1(8) . . ?
C48 N3 C34 130.4(7) . . ?
C48 N3 C46 111.8(7) . . ?
C34 N3 C46 117.3(7) . . ?
C48 N4 C49 128.3(8) . . ?
C48 N4 C47 114.0(7) . . ?
C49 N4 C47 117.3(7) . . ?
O1 C1 Fe1 176.6(9) . . ?
O2 C2 Fe1 172.2(8) . . ?
O3 C3 Fe1 169.6(8) . . ?
C5 C4 C9 122.9(9) . . ?
C5 C4 N1 120.4(9) . . ?
C9 C4 N1 116.4(9) . . ?
C6 C5 C4 117.3(10) . . ?
C6 C5 C13 119.9(9) . . ?
C4 C5 C13 122.7(9) . . ?
C7 C6 C5 123.3(10) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C7 C8 118.9(10) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.3(10) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 117.3(9) . . ?
C8 C9 C10 117.9(9) . . ?
C4 C9 C10 124.6(9) . . ?
C12 C10 C9 110.4(9) . . ?
C12 C10 C11 111.0(9) . . ?
C9 C10 C11 111.2(9) . . ?
C12 C10 H10 108.0 . . ?
C9 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C15 110.9(9) . . ?
C5 C13 C14 110.9(8) . . ?
C15 C13 C14 110.1(9) . . ?
C5 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 105.7(8) . . ?
N1 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
N1 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
N2 C17 C16 101.8(8) . . ?
N2 C17 H17A 111.4 . . ?
C16 C17 H17A 111.4 . . ?
N2 C17 H17B 111.4 . . ?
C16 C17 H17B 111.4 . . ?
H17A C17 H17B 109.3 . . ?
N1 C18 N2 107.9(8) . . ?
N1 C18 Fe1 127.1(7) . . ?
N2 C18 Fe1 124.7(6) . . ?
C24 C19 N2 120.6(8) . . ?
C24 C19 C20 121.2(8) . . ?
N2 C19 C20 117.8(8) . . ?
C21 C20 C19 116.4(8) . . ?
C21 C20 C28 119.7(8) . . ?
C19 C20 C28 123.8(8) . . ?
C20 C21 C22 124.2(9) . . ?
C20 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C21 C22 C23 118.1(9) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 121.6(9) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 118.2(9) . . ?
C23 C24 C25 120.2(9) . . ?
C19 C24 C25 121.5(9) . . ?
C24 C25 C27 114.0(8) . . ?
C24 C25 C26 110.1(8) . . ?
C27 C25 C26 108.7(8) . . ?
C24 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C29 113.4(8) . . ?
C20 C28 C30 111.0(9) . . ?
C29 C28 C30 107.6(9) . . ?
C20 C28 H28 108.2 . . ?
C29 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 Fe2 171.3(9) . . ?
O6 C33 Fe2 171.1(9) . . ?
C39 C34 C35 121.7(9) . . ?
C39 C34 N3 119.3(9) . . ?
C35 C34 N3 118.7(9) . . ?
C36 C35 C34 116.2(10) . . ?
C36 C35 C43 119.7(9) . . ?
C34 C35 C43 123.9(8) . . ?
C37 C36 C35 123.9(10) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 C37 C38 119.4(10) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 120.9(9) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C34 C39 C38 117.9(9) . . ?
C34 C39 C40 122.9(9) . . ?
C38 C39 C40 119.2(9) . . ?
C41 C40 C39 109.9(8) . . ?
C41 C40 C42 109.5(9) . . ?
C39 C40 C42 111.2(8) . . ?
C41 C40 H40 108.7 . . ?
C39 C40 H40 108.7 . . ?
C42 C40 H40 108.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C35 113.8(9) . . ?
C44 C43 C45 108.0(9) . . ?
C35 C43 C45 110.2(8) . . ?
C44 C43 H43 108.2 . . ?
C35 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 C47 103.2(7) . . ?
N3 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
N3 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
N4 C47 C46 100.6(7) . . ?
N4 C47 H47A 111.6 . . ?
C46 C47 H47A 111.6 . . ?
N4 C47 H47B 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
N4 C48 N3 106.0(7) . . ?
N4 C48 Fe2 127.5(7) . . ?
N3 C48 Fe2 126.0(6) . . ?
C54 C49 C50 121.6(8) . . ?
C54 C49 N4 118.0(8) . . ?
C50 C49 N4 120.1(9) . . ?
C51 C50 C49 116.3(10) . . ?
C51 C50 C58 121.5(10) . . ?
C49 C50 C58 122.2(9) . . ?
C52 C51 C50 124.7(11) . . ?
C52 C51 H51 117.7 . . ?
C50 C51 H51 117.7 . . ?
C51 C52 C53 119.2(10) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C52 C53 C54 121.3(11) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C53 116.8(10) . . ?
C49 C54 C55 122.6(9) . . ?
C53 C54 C55 120.7(10) . . ?
C54 C55 C57 115.4(10) . . ?
C54 C55 C56 110.0(9) . . ?
C57 C55 C56 105.7(9) . . ?
C54 C55 H55 108.5 . . ?
C57 C55 H55 108.5 . . ?
C56 C55 H55 108.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 C60 109.2(9) . . ?
C50 C58 C59 112.7(9) . . ?
C60 C58 C59 108.8(9) . . ?
C50 C58 H58 108.7 . . ?
C60 C58 H58 108.7 . . ?
C59 C58 H58 108.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
C33 Fe2 C32 O5 61(19) . . . . ?
C31 Fe2 C32 O5 -103(19) . . . . ?
C48 Fe2 C32 O5 157(19) . . . . ?
I3 Fe2 C32 O5 -30(22) . . . . ?
I4 Fe2 C32 O5 -22(19) . . . . ?
C2 Fe1 C1 O1 -77(17) . . . . ?
C3 Fe1 C1 O1 87(17) . . . . ?
C18 Fe1 C1 O1 -174(17) . . . . ?
I2 Fe1 C1 O1 6(24) . . . . ?
I1 Fe1 C1 O1 5(17) . . . . ?
C1 Fe1 C2 O2 106(6) . . . . ?
C3 Fe1 C2 O2 -15(7) . . . . ?
C18 Fe1 C2 O2 -162(6) . . . . ?
I2 Fe1 C2 O2 -71(6) . . . . ?
I1 Fe1 C2 O2 22(6) . . . . ?
C1 Fe1 C3 O3 -92(5) . . . . ?
C2 Fe1 C3 O3 30(6) . . . . ?
C18 Fe1 C3 O3 177(5) . . . . ?
I2 Fe1 C3 O3 85(5) . . . . ?
I1 Fe1 C3 O3 -7(5) . . . . ?
C18 N1 C4 C5 -90.5(12) . . . . ?
C16 N1 C4 C5 88.7(12) . . . . ?
C18 N1 C4 C9 96.2(11) . . . . ?
C16 N1 C4 C9 -84.6(11) . . . . ?
C9 C4 C5 C6 0.4(14) . . . . ?
N1 C4 C5 C6 -172.4(8) . . . . ?
C9 C4 C5 C13 175.1(9) . . . . ?
N1 C4 C5 C13 2.3(14) . . . . ?
C4 C5 C6 C7 -2.0(15) . . . . ?
C13 C5 C6 C7 -176.9(9) . . . . ?
C5 C6 C7 C8 3.0(15) . . . . ?
C6 C7 C8 C9 -2.5(15) . . . . ?
C7 C8 C9 C4 1.0(14) . . . . ?
C7 C8 C9 C10 175.3(9) . . . . ?
C5 C4 C9 C8 0.0(14) . . . . ?
N1 C4 C9 C8 173.1(8) . . . . ?
C5 C4 C9 C10 -173.9(9) . . . . ?
N1 C4 C9 C10 -0.8(13) . . . . ?
C8 C9 C10 C12 -74.3(12) . . . . ?
C4 C9 C10 C12 99.6(11) . . . . ?
C8 C9 C10 C11 49.4(12) . . . . ?
C4 C9 C10 C11 -136.7(10) . . . . ?
C6 C5 C13 C15 -54.0(12) . . . . ?
C4 C5 C13 C15 131.5(10) . . . . ?
C6 C5 C13 C14 68.6(12) . . . . ?
C4 C5 C13 C14 -105.9(11) . . . . ?
C18 N1 C16 C17 3.1(13) . . . . ?
C4 N1 C16 C17 -176.2(9) . . . . ?
C18 N2 C17 C16 5.0(12) . . . . ?
C19 N2 C17 C16 -174.0(9) . . . . ?
N1 C16 C17 N2 -4.6(12) . . . . ?
C16 N1 C18 N2 0.1(11) . . . . ?
C4 N1 C18 N2 179.3(9) . . . . ?
C16 N1 C18 Fe1 -173.5(8) . . . . ?
C4 N1 C18 Fe1 5.8(14) . . . . ?
C19 N2 C18 N1 175.5(9) . . . . ?
C17 N2 C18 N1 -3.3(11) . . . . ?
C19 N2 C18 Fe1 -10.8(14) . . . . ?
C17 N2 C18 Fe1 170.4(7) . . . . ?
C1 Fe1 C18 N1 88.0(9) . . . . ?
C2 Fe1 C18 N1 -7.8(8) . . . . ?
C3 Fe1 C18 N1 -177.3(8) . . . . ?
I2 Fe1 C18 N1 -92.0(8) . . . . ?
I1 Fe1 C18 N1 81(4) . . . . ?
C1 Fe1 C18 N2 -84.5(8) . . . . ?
C2 Fe1 C18 N2 179.6(8) . . . . ?
C3 Fe1 C18 N2 10.2(8) . . . . ?
I2 Fe1 C18 N2 95.5(7) . . . . ?
I1 Fe1 C18 N2 -91(4) . . . . ?
C18 N2 C19 C24 95.8(12) . . . . ?
C17 N2 C19 C24 -85.4(11) . . . . ?
C18 N2 C19 C20 -91.0(12) . . . . ?
C17 N2 C19 C20 87.8(11) . . . . ?
C24 C19 C20 C21 -1.6(14) . . . . ?
N2 C19 C20 C21 -174.7(8) . . . . ?
C24 C19 C20 C28 174.8(9) . . . . ?
N2 C19 C20 C28 1.6(13) . . . . ?
C19 C20 C21 C22 -2.7(15) . . . . ?
C28 C20 C21 C22 -179.1(9) . . . . ?
C20 C21 C22 C23 2.9(16) . . . . ?
C21 C22 C23 C24 1.2(15) . . . . ?
C22 C23 C24 C19 -5.1(14) . . . . ?
C22 C23 C24 C25 178.0(9) . . . . ?
N2 C19 C24 C23 178.3(8) . . . . ?
C20 C19 C24 C23 5.3(14) . . . . ?
N2 C19 C24 C25 -4.9(14) . . . . ?
C20 C19 C24 C25 -177.9(9) . . . . ?
C23 C24 C25 C27 46.4(13) . . . . ?
C19 C24 C25 C27 -130.3(10) . . . . ?
C23 C24 C25 C26 -76.1(11) . . . . ?
C19 C24 C25 C26 107.2(10) . . . . ?
C21 C20 C28 C29 -43.6(13) . . . . ?
C19 C20 C28 C29 140.2(10) . . . . ?
C21 C20 C28 C30 77.7(12) . . . . ?
C19 C20 C28 C30 -98.5(12) . . . . ?
C33 Fe2 C31 O4 -22(7) . . . . ?
C32 Fe2 C31 O4 81(6) . . . . ?
C48 Fe2 C31 O4 -180(100) . . . . ?
I3 Fe2 C31 O4 -93(6) . . . . ?
I4 Fe2 C31 O4 0(6) . . . . ?
C31 Fe2 C33 O6 36(7) . . . . ?
C32 Fe2 C33 O6 -68(6) . . . . ?
C48 Fe2 C33 O6 -167(6) . . . . ?
I3 Fe2 C33 O6 106(6) . . . . ?
I4 Fe2 C33 O6 14(6) . . . . ?
C48 N3 C34 C39 110.2(11) . . . . ?
C46 N3 C34 C39 -79.0(11) . . . . ?
C48 N3 C34 C35 -76.6(12) . . . . ?
C46 N3 C34 C35 94.2(10) . . . . ?
C39 C34 C35 C36 -1.6(14) . . . . ?
N3 C34 C35 C36 -174.6(8) . . . . ?
C39 C34 C35 C43 173.3(9) . . . . ?
N3 C34 C35 C43 0.2(13) . . . . ?
C34 C35 C36 C37 2.6(15) . . . . ?
C43 C35 C36 C37 -172.5(10) . . . . ?
C35 C36 C37 C38 -1.4(17) . . . . ?
C36 C37 C38 C39 -1.0(16) . . . . ?
C35 C34 C39 C38 -0.5(14) . . . . ?
N3 C34 C39 C38 172.5(8) . . . . ?
C35 C34 C39 C40 -177.3(8) . . . . ?
N3 C34 C39 C40 -4.3(14) . . . . ?
C37 C38 C39 C34 1.9(14) . . . . ?
C37 C38 C39 C40 178.8(9) . . . . ?
C34 C39 C40 C41 -129.5(10) . . . . ?
C38 C39 C40 C41 53.7(11) . . . . ?
C34 C39 C40 C42 109.1(11) . . . . ?
C38 C39 C40 C42 -67.7(11) . . . . ?
C36 C35 C43 C44 -40.4(12) . . . . ?
C34 C35 C43 C44 144.9(9) . . . . ?
C36 C35 C43 C45 81.1(11) . . . . ?
C34 C35 C43 C45 -93.6(11) . . . . ?
C48 N3 C46 C47 -16.4(10) . . . . ?
C34 N3 C46 C47 171.1(8) . . . . ?
C48 N4 C47 C46 -19.3(10) . . . . ?
C49 N4 C47 C46 153.9(8) . . . . ?
N3 C46 C47 N4 19.7(9) . . . . ?
C49 N4 C48 N3 -162.6(9) . . . . ?
C47 N4 C48 N3 9.7(11) . . . . ?
C49 N4 C48 Fe2 25.1(14) . . . . ?
C47 N4 C48 Fe2 -162.6(7) . . . . ?
C34 N3 C48 N4 175.9(8) . . . . ?
C46 N3 C48 N4 4.8(10) . . . . ?
C34 N3 C48 Fe2 -11.6(14) . . . . ?
C46 N3 C48 Fe2 177.2(7) . . . . ?
C33 Fe2 C48 N4 -8.4(9) . . . . ?
C31 Fe2 C48 N4 165.4(8) . . . . ?
C32 Fe2 C48 N4 -100.3(9) . . . . ?
I3 Fe2 C48 N4 80.5(8) . . . . ?
I4 Fe2 C48 N4 19(13) . . . . ?
C33 Fe2 C48 N3 -179.2(8) . . . . ?
C31 Fe2 C48 N3 -5.4(9) . . . . ?
C32 Fe2 C48 N3 88.9(8) . . . . ?
I3 Fe2 C48 N3 -90.3(8) . . . . ?
I4 Fe2 C48 N3 -151(11) . . . . ?
C48 N4 C49 C54 73.1(12) . . . . ?
C47 N4 C49 C54 -99.0(10) . . . . ?
C48 N4 C49 C50 -113.3(11) . . . . ?
C47 N4 C49 C50 74.6(11) . . . . ?
C54 C49 C50 C51 -1.8(14) . . . . ?
N4 C49 C50 C51 -175.2(8) . . . . ?
C54 C49 C50 C58 176.3(9) . . . . ?
N4 C49 C50 C58 2.9(13) . . . . ?
C49 C50 C51 C52 -1.0(15) . . . . ?
C58 C50 C51 C52 -179.1(10) . . . . ?
C50 C51 C52 C53 2.2(17) . . . . ?
C51 C52 C53 C54 -0.6(16) . . . . ?
C50 C49 C54 C53 3.2(14) . . . . ?
N4 C49 C54 C53 176.7(8) . . . . ?
C50 C49 C54 C55 -176.9(9) . . . . ?
N4 C49 C54 C55 -3.4(13) . . . . ?
C52 C53 C54 C49 -2.0(15) . . . . ?
C52 C53 C54 C55 178.1(10) . . . . ?
C49 C54 C55 C57 -147.4(10) . . . . ?
C53 C54 C55 C57 32.4(14) . . . . ?
C49 C54 C55 C56 93.1(12) . . . . ?
C53 C54 C55 C56 -87.0(11) . . . . ?
C51 C50 C58 C60 69.9(12) . . . . ?
C49 C50 C58 C60 -108.1(11) . . . . ?
C51 C50 C58 C59 -51.1(13) . . . . ?
C49 C50 C58 C59 130.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.248
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.169
####################################################################### 
# 
# 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 1429932'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 Fe N3 O2 S'
_chemical_formula_weight         541.48

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   P2(1)/n

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

_cell_length_a                   10.308(2)
_cell_length_b                   19.262(4)
_cell_length_c                   13.340(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.79(3)
_cell_angle_gamma                90.00
_cell_volume                     2642.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7602
_cell_measurement_theta_min      1.5299
_cell_measurement_theta_max      27.8824

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8758
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27032
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.97
_reflns_number_total             6325
_reflns_number_gt                4631
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)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         6325
_refine_ls_number_parameters     335
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46794(3) 0.222831(16) 0.96100(2) 0.01621(9) Uani 1 1 d . . .
S1 S 0.66882(5) 0.24947(3) 0.91960(4) 0.02090(13) Uani 1 1 d . . .
O1 O 0.46583(15) 0.35541(8) 1.06601(11) 0.0305(4) Uani 1 1 d . . .
O2 O 0.22489(14) 0.17925(9) 1.04428(11) 0.0298(4) Uani 1 1 d . . .
N1 N 0.53589(16) 0.13459(9) 0.98764(12) 0.0173(4) Uani 1 1 d D . .
N2 N 0.40272(17) 0.19859(10) 0.74818(12) 0.0214(4) Uani 1 1 d . . .
N3 N 0.33182(17) 0.30007(10) 0.78943(12) 0.0215(4) Uani 1 1 d . . .
C1 C 0.4613(2) 0.30574(12) 1.01722(15) 0.0215(5) Uani 1 1 d . . .
C2 C 0.3186(2) 0.19734(11) 1.00935(15) 0.0210(5) Uani 1 1 d . . .
C3 C 0.65982(19) 0.11537(11) 0.96847(14) 0.0178(4) Uani 1 1 d . . .
C4 C 0.7103(2) 0.04773(12) 0.98106(15) 0.0232(5) Uani 1 1 d . . .
H4 H 0.6577 0.0120 1.0061 0.028 Uiso 1 1 calc R . .
C5 C 0.8351(2) 0.03307(13) 0.95738(16) 0.0305(6) Uani 1 1 d . . .
H5 H 0.8684 -0.0127 0.9655 0.037 Uiso 1 1 calc R . .
C6 C 0.9135(2) 0.08616(15) 0.92106(18) 0.0366(6) Uani 1 1 d . . .
H6 H 0.9997 0.0758 0.9046 0.044 Uiso 1 1 calc R . .
C7 C 0.8670(2) 0.15262(14) 0.90918(17) 0.0308(6) Uani 1 1 d . . .
H7 H 0.9208 0.1880 0.8847 0.037 Uiso 1 1 calc R . .
C8 C 0.7398(2) 0.16835(12) 0.93319(15) 0.0206(5) Uani 1 1 d . . .
C9 C 0.4569(2) 0.12996(11) 0.75174(14) 0.0181(4) Uani 1 1 d . . .
C10 C 0.3812(2) 0.07465(11) 0.78179(14) 0.0197(5) Uani 1 1 d . . .
C11 C 0.43629(19) 0.00870(11) 0.78539(14) 0.0199(5) Uani 1 1 d . . .
H11 H 0.3858 -0.0293 0.8063 0.024 Uiso 1 1 calc R . .
C12 C 0.5626(2) -0.00353(11) 0.75941(14) 0.0195(5) Uani 1 1 d . . .
C13 C 0.6326(2) 0.05234(11) 0.72412(14) 0.0197(5) Uani 1 1 d . . .
H13 H 0.7176 0.0444 0.7031 0.024 Uiso 1 1 calc R . .
C14 C 0.5817(2) 0.11949(11) 0.71877(14) 0.0192(5) Uani 1 1 d . . .
C15 C 0.6602(2) 0.17741(12) 0.67671(15) 0.0272(5) Uani 1 1 d . . .
H15A H 0.7524 0.1707 0.6970 0.041 Uiso 1 1 calc R . .
H15B H 0.6310 0.2220 0.7025 0.041 Uiso 1 1 calc R . .
H15C H 0.6480 0.1772 0.6032 0.041 Uiso 1 1 calc R . .
C16 C 0.2430(2) 0.08502(13) 0.80888(17) 0.0289(5) Uani 1 1 d . . .
H16A H 0.2039 0.0399 0.8222 0.043 Uiso 1 1 calc R . .
H16B H 0.1932 0.1078 0.7530 0.043 Uiso 1 1 calc R . .
H16C H 0.2420 0.1142 0.8690 0.043 Uiso 1 1 calc R . .
C17 C 0.6228(2) -0.07458(12) 0.77002(16) 0.0258(5) Uani 1 1 d . . .
H17A H 0.5629 -0.1060 0.8017 0.039 Uiso 1 1 calc R . .
H17B H 0.7045 -0.0716 0.8118 0.039 Uiso 1 1 calc R . .
H17C H 0.6403 -0.0924 0.7035 0.039 Uiso 1 1 calc R . .
C18 C 0.3363(3) 0.22340(13) 0.65347(16) 0.0331(6) Uani 1 1 d . . .
H18A H 0.2595 0.1944 0.6337 0.040 Uiso 1 1 calc R . .
H18B H 0.3959 0.2235 0.5982 0.040 Uiso 1 1 calc R . .
C19 C 0.2965(2) 0.29670(13) 0.68008(15) 0.0300(6) Uani 1 1 d . . .
H19A H 0.3449 0.3317 0.6430 0.036 Uiso 1 1 calc R . .
H19B H 0.2020 0.3039 0.6655 0.036 Uiso 1 1 calc R . .
C20 C 0.3953(2) 0.24359(11) 0.82528(15) 0.0177(4) Uani 1 1 d . . .
C21 C 0.3062(2) 0.36269(11) 0.84244(14) 0.0195(5) Uani 1 1 d . . .
C22 C 0.3940(2) 0.41742(12) 0.84259(15) 0.0223(5) Uani 1 1 d . . .
C23 C 0.3653(2) 0.47773(12) 0.89372(15) 0.0244(5) Uani 1 1 d . . .
H23 H 0.4256 0.5151 0.8956 0.029 Uiso 1 1 calc R . .
C24 C 0.2511(2) 0.48509(11) 0.94213(15) 0.0242(5) Uani 1 1 d . . .
C25 C 0.1639(2) 0.42958(12) 0.93945(15) 0.0235(5) Uani 1 1 d . . .
H25 H 0.0855 0.4340 0.9726 0.028 Uiso 1 1 calc R . .
C26 C 0.1886(2) 0.36808(11) 0.88964(15) 0.0205(5) Uani 1 1 d . . .
C27 C 0.0903(2) 0.30998(12) 0.88462(17) 0.0291(5) Uani 1 1 d . . .
H27A H 0.0144 0.3238 0.9203 0.044 Uiso 1 1 calc R . .
H27B H 0.1294 0.2683 0.9160 0.044 Uiso 1 1 calc R . .
H27C H 0.0634 0.3001 0.8142 0.044 Uiso 1 1 calc R . .
C28 C 0.2170(3) 0.55206(13) 0.99193(17) 0.0386(6) Uani 1 1 d . . .
H28A H 0.2957 0.5802 1.0043 0.058 Uiso 1 1 calc R . .
H28B H 0.1793 0.5420 1.0559 0.058 Uiso 1 1 calc R . .
H28C H 0.1537 0.5777 0.9480 0.058 Uiso 1 1 calc R . .
C29 C 0.5182(2) 0.41193(14) 0.78885(18) 0.0345(6) Uani 1 1 d . . .
H29A H 0.4972 0.4107 0.7161 0.052 Uiso 1 1 calc R . .
H29B H 0.5643 0.3693 0.8099 0.052 Uiso 1 1 calc R . .
H29C H 0.5734 0.4522 0.8057 0.052 Uiso 1 1 calc R . .
H1 H 0.491(2) 0.0992(9) 1.0109(16) 0.034(7) Uiso 1 1 d 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 C1 1.768(2) . ?
Fe1 C2 1.777(2) . ?
Fe1 N1 1.8636(18) . ?
Fe1 C20 1.954(2) . ?
Fe1 S1 2.2376(8) . ?
S1 C8 1.730(2) . ?
O1 C1 1.156(3) . ?
O2 C2 1.154(2) . ?
N1 C3 1.370(3) . ?
N1 H1 0.893(10) . ?
N2 C20 1.351(3) . ?
N2 C9 1.435(3) . ?
N2 C18 1.476(3) . ?
N3 C20 1.341(3) . ?
N3 C21 1.432(3) . ?
N3 C19 1.481(3) . ?
C3 C4 1.409(3) . ?
C3 C8 1.412(3) . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.395(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.391(3) . ?
C10 C16 1.506(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 C17 1.506(3) . ?
C13 C14 1.396(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.508(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.519(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.390(3) . ?
C21 C26 1.407(3) . ?
C22 C23 1.389(3) . ?
C22 C29 1.511(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(3) . ?
C24 C28 1.503(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.508(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C1 Fe1 C2 92.10(10) . . ?
C1 Fe1 N1 140.15(9) . . ?
C2 Fe1 N1 90.14(9) . . ?
C1 Fe1 C20 100.66(9) . . ?
C2 Fe1 C20 96.02(9) . . ?
N1 Fe1 C20 118.65(8) . . ?
C1 Fe1 S1 87.72(7) . . ?
C2 Fe1 S1 172.24(7) . . ?
N1 Fe1 S1 85.06(6) . . ?
C20 Fe1 S1 91.64(7) . . ?
C8 S1 Fe1 99.15(8) . . ?
C3 N1 Fe1 123.66(15) . . ?
C3 N1 H1 111.9(16) . . ?
Fe1 N1 H1 124.4(16) . . ?
C20 N2 C9 127.41(17) . . ?
C20 N2 C18 113.42(18) . . ?
C9 N2 C18 118.96(16) . . ?
C20 N3 C21 127.50(17) . . ?
C20 N3 C19 113.46(18) . . ?
C21 N3 C19 118.80(17) . . ?
O1 C1 Fe1 170.09(19) . . ?
O2 C2 Fe1 176.87(19) . . ?
N1 C3 C4 124.7(2) . . ?
N1 C3 C8 116.04(19) . . ?
C4 C3 C8 119.25(19) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 119.7(2) . . ?
C7 C8 S1 124.50(18) . . ?
C3 C8 S1 115.80(16) . . ?
C10 C9 C14 121.5(2) . . ?
C10 C9 N2 119.27(19) . . ?
C14 C9 N2 119.07(19) . . ?
C11 C10 C9 118.2(2) . . ?
C11 C10 C16 120.2(2) . . ?
C9 C10 C16 121.6(2) . . ?
C12 C11 C10 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 117.9(2) . . ?
C11 C12 C17 121.2(2) . . ?
C13 C12 C17 120.92(19) . . ?
C12 C13 C14 122.1(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C9 117.82(19) . . ?
C13 C14 C15 119.72(19) . . ?
C9 C14 C15 122.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 102.61(17) . . ?
N2 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
N2 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.2 . . ?
N3 C19 C18 102.58(17) . . ?
N3 C19 H19A 111.2 . . ?
C18 C19 H19A 111.2 . . ?
N3 C19 H19B 111.2 . . ?
C18 C19 H19B 111.2 . . ?
H19A C19 H19B 109.2 . . ?
N3 C20 N2 107.44(17) . . ?
N3 C20 Fe1 130.11(15) . . ?
N2 C20 Fe1 122.44(15) . . ?
C22 C21 C26 121.6(2) . . ?
C22 C21 N3 119.91(19) . . ?
C26 C21 N3 118.4(2) . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 C29 120.4(2) . . ?
C21 C22 C29 121.2(2) . . ?
C24 C23 C22 122.0(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.3(2) . . ?
C23 C24 C28 121.6(2) . . ?
C25 C24 C28 120.0(2) . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C21 117.9(2) . . ?
C25 C26 C27 120.7(2) . . ?
C21 C26 C27 121.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C1 Fe1 S1 C8 144.79(10) . . . . ?
C2 Fe1 S1 C8 56.0(5) . . . . ?
N1 Fe1 S1 C8 4.01(8) . . . . ?
C20 Fe1 S1 C8 -114.61(9) . . . . ?
C1 Fe1 N1 C3 -85.8(2) . . . . ?
C2 Fe1 N1 C3 -179.23(16) . . . . ?
C20 Fe1 N1 C3 83.83(17) . . . . ?
S1 Fe1 N1 C3 -5.34(14) . . . . ?
C2 Fe1 C1 O1 87.4(11) . . . . ?
N1 Fe1 C1 O1 -5.4(12) . . . . ?
C20 Fe1 C1 O1 -176.1(11) . . . . ?
S1 Fe1 C1 O1 -84.9(11) . . . . ?
C1 Fe1 C2 O2 -98(4) . . . . ?
N1 Fe1 C2 O2 42(4) . . . . ?
C20 Fe1 C2 O2 161(4) . . . . ?
S1 Fe1 C2 O2 -10(4) . . . . ?
Fe1 N1 C3 C4 -175.14(15) . . . . ?
Fe1 N1 C3 C8 4.5(2) . . . . ?
N1 C3 C4 C5 178.35(18) . . . . ?
C8 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 -0.7(3) . . . . ?
C6 C7 C8 S1 -178.84(18) . . . . ?
N1 C3 C8 C7 -178.30(17) . . . . ?
C4 C3 C8 C7 1.4(3) . . . . ?
N1 C3 C8 S1 0.0(2) . . . . ?
C4 C3 C8 S1 179.68(15) . . . . ?
Fe1 S1 C8 C7 175.03(17) . . . . ?
Fe1 S1 C8 C3 -3.17(16) . . . . ?
C20 N2 C9 C10 82.8(3) . . . . ?
C18 N2 C9 C10 -91.5(2) . . . . ?
C20 N2 C9 C14 -101.2(2) . . . . ?
C18 N2 C9 C14 84.4(2) . . . . ?
C14 C9 C10 C11 4.7(3) . . . . ?
N2 C9 C10 C11 -179.51(16) . . . . ?
C14 C9 C10 C16 -174.73(17) . . . . ?
N2 C9 C10 C16 1.1(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C16 C10 C11 C12 178.85(17) . . . . ?
C10 C11 C12 C13 -3.1(3) . . . . ?
C10 C11 C12 C17 176.17(18) . . . . ?
C11 C12 C13 C14 2.9(3) . . . . ?
C17 C12 C13 C14 -176.40(18) . . . . ?
C12 C13 C14 C9 1.0(3) . . . . ?
C12 C13 C14 C15 -177.96(18) . . . . ?
C10 C9 C14 C13 -4.8(3) . . . . ?
N2 C9 C14 C13 179.31(17) . . . . ?
C10 C9 C14 C15 174.05(18) . . . . ?
N2 C9 C14 C15 -1.8(3) . . . . ?
C20 N2 C18 C19 5.9(3) . . . . ?
C9 N2 C18 C19 -179.0(2) . . . . ?
C20 N3 C19 C18 6.0(3) . . . . ?
C21 N3 C19 C18 -179.2(2) . . . . ?
N2 C18 C19 N3 -6.5(2) . . . . ?
C21 N3 C20 N2 -176.8(2) . . . . ?
C19 N3 C20 N2 -2.5(3) . . . . ?
C21 N3 C20 Fe1 3.5(3) . . . . ?
C19 N3 C20 Fe1 177.81(16) . . . . ?
C9 N2 C20 N3 -177.0(2) . . . . ?
C18 N2 C20 N3 -2.4(3) . . . . ?
C9 N2 C20 Fe1 2.8(3) . . . . ?
C18 N2 C20 Fe1 177.35(16) . . . . ?
C1 Fe1 C20 N3 -13.0(2) . . . . ?
C2 Fe1 C20 N3 80.3(2) . . . . ?
N1 Fe1 C20 N3 173.77(18) . . . . ?
S1 Fe1 C20 N3 -101.0(2) . . . . ?
C1 Fe1 C20 N2 167.34(17) . . . . ?
C2 Fe1 C20 N2 -99.37(18) . . . . ?
N1 Fe1 C20 N2 -5.9(2) . . . . ?
S1 Fe1 C20 N2 79.36(17) . . . . ?
C20 N3 C21 C22 90.7(3) . . . . ?
C19 N3 C21 C22 -83.4(2) . . . . ?
C20 N3 C21 C26 -92.1(3) . . . . ?
C19 N3 C21 C26 93.8(2) . . . . ?
C26 C21 C22 C23 2.1(3) . . . . ?
N3 C21 C22 C23 179.18(18) . . . . ?
C26 C21 C22 C29 -178.03(19) . . . . ?
N3 C21 C22 C29 -0.9(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C29 C22 C23 C24 178.68(19) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C22 C23 C24 C28 -176.2(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C28 C24 C25 C26 176.6(2) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C24 C25 C26 C27 -177.65(19) . . . . ?
C22 C21 C26 C25 -1.8(3) . . . . ?
N3 C21 C26 C25 -178.95(18) . . . . ?
C22 C21 C26 C27 176.71(18) . . . . ?
N3 C21 C26 C27 -0.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.97
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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 1429933'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H41 Fe N3 O2 S'
_chemical_formula_weight         623.62

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.478(2)
_cell_length_b                   14.306(3)
_cell_length_c                   20.809(4)
_cell_angle_alpha                82.76(3)
_cell_angle_beta                 80.15(3)
_cell_angle_gamma                76.45(3)
_cell_volume                     3259.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7954
_cell_measurement_theta_min      1.7008
_cell_measurement_theta_max      27.8267

_exptl_crystal_description       block
_exptl_crystal_colour            darkred
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8960
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26274
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11358
_reflns_number_gt                7425
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1121P)²+13.0999P] 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     SHELXL
_refine_ls_extinction_coef       0.0080(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11358
_refine_ls_number_parameters     780
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2592
_refine_ls_wR_factor_gt          0.2430
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26003(8) 0.26439(6) 0.23877(4) 0.0161(3) Uani 1 1 d . . .
Fe2 Fe 0.74765(8) 0.76201(6) 0.25934(4) 0.0171(3) Uani 1 1 d . . .
S1 S 0.39020(14) 0.34760(13) 0.26010(8) 0.0244(4) Uani 1 1 d . . .
S2 S 0.61197(15) 0.68004(12) 0.24240(8) 0.0248(4) Uani 1 1 d . . .
O1 O 0.2413(4) 0.1970(4) 0.3782(2) 0.0345(12) Uani 1 1 d . . .
O2 O 0.1324(4) 0.1201(4) 0.2159(2) 0.0325(12) Uani 1 1 d . . .
O3 O 0.8317(4) 0.7544(4) 0.1190(2) 0.0360(13) Uani 1 1 d . . .
O4 O 0.9598(4) 0.8278(4) 0.2821(2) 0.0334(12) Uani 1 1 d . . .
N1 N 0.3678(5) 0.2418(4) 0.1615(2) 0.0198(12) Uani 1 1 d D . .
H1 H 0.351(6) 0.218(5) 0.127(2) 0.024 Uiso 1 1 d D . .
N2 N 0.0874(4) 0.4250(4) 0.1773(2) 0.0199(12) Uani 1 1 d . . .
N3 N 0.0109(4) 0.3907(4) 0.2772(2) 0.0180(11) Uani 1 1 d . . .
N4 N 0.7539(5) 0.6829(4) 0.3373(2) 0.0207(12) Uani 1 1 d D . .
H4 H 0.804(5) 0.683(5) 0.366(2) 0.025 Uiso 1 1 d D . .
N5 N 0.6327(4) 0.9699(4) 0.2207(2) 0.0172(11) Uani 1 1 d . . .
N6 N 0.5732(4) 0.9249(4) 0.3213(2) 0.0190(12) Uani 1 1 d . . .
C1 C 0.2414(5) 0.2320(5) 0.3226(3) 0.0218(15) Uani 1 1 d . . .
C2 C 0.1803(6) 0.1789(5) 0.2238(3) 0.0208(14) Uani 1 1 d . . .
C3 C 0.4954(6) 0.3334(5) 0.1891(3) 0.0246(15) Uani 1 1 d . . .
C4 C 0.5982(6) 0.3743(5) 0.1754(4) 0.0317(17) Uani 1 1 d . . .
H4A H 0.6153 0.4111 0.2061 0.038 Uiso 1 1 calc R . .
C5 C 0.6736(6) 0.3604(6) 0.1167(4) 0.039(2) Uani 1 1 d . . .
H5 H 0.7424 0.3886 0.1070 0.047 Uiso 1 1 calc R . .
C6 C 0.6509(6) 0.3058(6) 0.0716(4) 0.040(2) Uani 1 1 d . . .
H6 H 0.7043 0.2970 0.0316 0.048 Uiso 1 1 calc R . .
C7 C 0.5504(6) 0.2635(5) 0.0845(3) 0.0288(16) Uani 1 1 d . . .
H7 H 0.5359 0.2252 0.0538 0.035 Uiso 1 1 calc R . .
C8 C 0.4703(6) 0.2787(5) 0.1439(3) 0.0237(15) Uani 1 1 d . . .
C9 C 0.3561(7) 0.5939(6) 0.1667(4) 0.0404(19) Uani 1 1 d . . .
H9A H 0.4183 0.5351 0.1736 0.061 Uiso 1 1 calc R . .
H9B H 0.3442 0.6331 0.2037 0.061 Uiso 1 1 calc R . .
H9C H 0.3821 0.6310 0.1261 0.061 Uiso 1 1 calc R . .
C10 C 0.2374(6) 0.5667(5) 0.1619(3) 0.0247(15) Uani 1 1 d . . .
H10 H 0.2082 0.5350 0.2053 0.030 Uiso 1 1 calc R . .
C11 C 0.1432(7) 0.6592(6) 0.1478(4) 0.042(2) Uani 1 1 d . . .
H11A H 0.1649 0.6875 0.1032 0.063 Uiso 1 1 calc R . .
H11B H 0.1411 0.7054 0.1792 0.063 Uiso 1 1 calc R . .
H11C H 0.0632 0.6438 0.1521 0.063 Uiso 1 1 calc R . .
C12 C 0.2471(6) 0.4973(5) 0.1096(3) 0.0220(14) Uani 1 1 d . . .
C13 C 0.3287(6) 0.4999(5) 0.0521(3) 0.0268(16) Uani 1 1 d . . .
H13 H 0.3845 0.5409 0.0471 0.032 Uiso 1 1 calc R . .
C14 C 0.3308(6) 0.4441(5) 0.0019(3) 0.0287(16) Uani 1 1 d . . .
H14 H 0.3866 0.4479 -0.0373 0.034 Uiso 1 1 calc R . .
C15 C 0.2508(6) 0.3823(5) 0.0089(3) 0.0221(14) Uani 1 1 d . . .
H15 H 0.2525 0.3438 -0.0255 0.027 Uiso 1 1 calc R . .
C16 C 0.1673(5) 0.3769(5) 0.0667(3) 0.0185(13) Uani 1 1 d . . .
C17 C 0.1704(5) 0.4316(5) 0.1166(3) 0.0165(13) Uani 1 1 d . . .
C18 C 0.0764(6) 0.3132(5) 0.0707(3) 0.0220(15) Uani 1 1 d . . .
H18 H 0.0331 0.3094 0.1166 0.026 Uiso 1 1 calc R . .
C19 C 0.1367(6) 0.2098(5) 0.0529(3) 0.0270(16) Uani 1 1 d . . .
H19A H 0.1734 0.2117 0.0067 0.040 Uiso 1 1 calc R . .
H19B H 0.0755 0.1705 0.0601 0.040 Uiso 1 1 calc R . .
H19C H 0.1995 0.1815 0.0805 0.040 Uiso 1 1 calc R . .
C20 C -0.0179(6) 0.3590(6) 0.0246(4) 0.0319(17) Uani 1 1 d . . .
H20A H -0.0614 0.4226 0.0381 0.048 Uiso 1 1 calc R . .
H20B H -0.0756 0.3174 0.0270 0.048 Uiso 1 1 calc R . .
H20C H 0.0234 0.3660 -0.0204 0.048 Uiso 1 1 calc R . .
C21 C -0.0305(6) 0.4811(5) 0.1866(3) 0.0238(15) Uani 1 1 d . . .
H21 H -0.0695 0.5257 0.1549 0.029 Uiso 1 1 calc R . .
C22 C -0.0780(6) 0.4602(5) 0.2484(3) 0.0248(15) Uani 1 1 d . . .
H22 H -0.1572 0.4872 0.2690 0.030 Uiso 1 1 calc R . .
C23 C 0.1150(5) 0.3672(4) 0.2329(3) 0.0149(12) Uani 1 1 d . . .
C24 C -0.0062(5) 0.3609(5) 0.3463(3) 0.0194(14) Uani 1 1 d . . .
C25 C -0.0756(5) 0.2917(5) 0.3692(3) 0.0216(14) Uani 1 1 d . . .
C26 C -0.1008(6) 0.2724(6) 0.4373(3) 0.0297(16) Uani 1 1 d . . .
H26 H -0.1487 0.2267 0.4546 0.036 Uiso 1 1 calc R . .
C27 C -0.0579(6) 0.3181(6) 0.4800(3) 0.0310(17) Uani 1 1 d . . .
H27 H -0.0779 0.3049 0.5260 0.037 Uiso 1 1 calc R . .
C28 C 0.0150(6) 0.3839(5) 0.4552(3) 0.0267(16) Uani 1 1 d . . .
H28 H 0.0464 0.4138 0.4847 0.032 Uiso 1 1 calc R . .
C29 C 0.0424(5) 0.4065(5) 0.3878(3) 0.0208(14) Uani 1 1 d . . .
C30 C 0.1247(5) 0.4764(5) 0.3619(3) 0.0232(15) Uani 1 1 d . . .
H30 H 0.1695 0.4560 0.3185 0.028 Uiso 1 1 calc R . .
C31 C 0.0508(6) 0.5810(5) 0.3497(3) 0.0283(16) Uani 1 1 d . . .
H31A H -0.0058 0.5822 0.3192 0.042 Uiso 1 1 calc R . .
H31B H 0.1062 0.6234 0.3310 0.042 Uiso 1 1 calc R . .
H31C H 0.0055 0.6034 0.3913 0.042 Uiso 1 1 calc R . .
C32 C 0.2198(6) 0.4750(6) 0.4057(3) 0.0308(17) Uani 1 1 d . . .
H32A H 0.1793 0.4998 0.4476 0.046 Uiso 1 1 calc R . .
H32B H 0.2753 0.5158 0.3840 0.046 Uiso 1 1 calc R . .
H32C H 0.2655 0.4087 0.4137 0.046 Uiso 1 1 calc R . .
C33 C -0.1195(6) 0.2356(5) 0.3246(3) 0.0279(16) Uani 1 1 d . . .
H33 H -0.0842 0.2527 0.2784 0.033 Uiso 1 1 calc R . .
C34 C -0.0743(7) 0.1248(6) 0.3410(4) 0.0368(19) Uani 1 1 d . . .
H34A H 0.0141 0.1094 0.3386 0.055 Uiso 1 1 calc R . .
H34B H -0.0971 0.0896 0.3093 0.055 Uiso 1 1 calc R . .
H34C H -0.1114 0.1058 0.3852 0.055 Uiso 1 1 calc R . .
C35 C -0.2572(6) 0.2610(7) 0.3292(4) 0.049(2) Uani 1 1 d . . .
H35A H -0.2936 0.2413 0.3735 0.074 Uiso 1 1 calc R . .
H35B H -0.2818 0.2272 0.2974 0.074 Uiso 1 1 calc R . .
H35C H -0.2848 0.3308 0.3197 0.074 Uiso 1 1 calc R . .
C36 C 0.7920(6) 0.7644(5) 0.1758(3) 0.0196(14) Uani 1 1 d . . .
C37 C 0.8750(6) 0.8041(5) 0.2736(3) 0.0221(14) Uani 1 1 d . . .
C38 C 0.6106(6) 0.6029(5) 0.3141(3) 0.0240(15) Uani 1 1 d . . .
C39 C 0.5376(6) 0.5352(5) 0.3304(4) 0.0329(17) Uani 1 1 d . . .
H39 H 0.4848 0.5284 0.3016 0.040 Uiso 1 1 calc R . .
C40 C 0.5434(6) 0.4782(6) 0.3892(4) 0.0381(19) Uani 1 1 d . . .
H40 H 0.4940 0.4321 0.4006 0.046 Uiso 1 1 calc R . .
C41 C 0.6207(6) 0.4873(6) 0.4320(4) 0.0348(18) Uani 1 1 d . . .
H41 H 0.6239 0.4475 0.4721 0.042 Uiso 1 1 calc R . .
C42 C 0.6919(6) 0.5540(5) 0.4161(3) 0.0292(16) Uani 1 1 d . . .
H42 H 0.7458 0.5590 0.4448 0.035 Uiso 1 1 calc R . .
C43 C 0.6860(6) 0.6151(5) 0.3574(3) 0.0212(14) Uani 1 1 d . . .
C44 C 0.3801(6) 0.9808(5) 0.1517(3) 0.0294(16) Uani 1 1 d . . .
H44A H 0.3936 1.0251 0.1806 0.044 Uiso 1 1 calc R . .
H44B H 0.3128 0.9511 0.1727 0.044 Uiso 1 1 calc R . .
H44C H 0.3604 1.0167 0.1102 0.044 Uiso 1 1 calc R . .
C45 C 0.4959(6) 0.9014(5) 0.1383(3) 0.0213(14) Uani 1 1 d . . .
H45 H 0.5121 0.8657 0.1815 0.026 Uiso 1 1 calc R . .
C46 C 0.4753(6) 0.8285(5) 0.0957(3) 0.0281(16) Uani 1 1 d . . .
H46A H 0.4558 0.8615 0.0534 0.042 Uiso 1 1 calc R . .
H46B H 0.4080 0.7996 0.1179 0.042 Uiso 1 1 calc R . .
H46C H 0.5489 0.7777 0.0886 0.042 Uiso 1 1 calc R . .
C47 C 0.6048(5) 0.9453(5) 0.1105(3) 0.0188(13) Uani 1 1 d . . .
C48 C 0.6400(6) 0.9596(5) 0.0426(3) 0.0237(15) Uani 1 1 d . . .
H48 H 0.5948 0.9420 0.0136 0.028 Uiso 1 1 calc R . .
C49 C 0.7396(6) 0.9987(5) 0.0171(3) 0.0249(15) Uani 1 1 d . . .
H49 H 0.7596 1.0104 -0.0290 0.030 Uiso 1 1 calc R . .
C50 C 0.8098(6) 1.0209(5) 0.0583(3) 0.0237(15) Uani 1 1 d . . .
H50 H 0.8794 1.0456 0.0399 0.028 Uiso 1 1 calc R . .
C51 C 0.7806(6) 1.0077(5) 0.1266(3) 0.0218(14) Uani 1 1 d . . .
C52 C 0.6747(5) 0.9731(4) 0.1502(3) 0.0166(13) Uani 1 1 d . . .
C53 C 0.8616(6) 1.0297(5) 0.1698(3) 0.0224(14) Uani 1 1 d . . .
H53 H 0.8331 1.0065 0.2159 0.027 Uiso 1 1 calc R . .
C54 C 0.9934(6) 0.9762(5) 0.1517(4) 0.0306(17) Uani 1 1 d . . .
H54A H 0.9964 0.9075 0.1501 0.046 Uiso 1 1 calc R . .
H54B H 1.0413 0.9836 0.1847 0.046 Uiso 1 1 calc R . .
H54C H 1.0268 1.0032 0.1088 0.046 Uiso 1 1 calc R . .
C55 C 0.8520(6) 1.1394(5) 0.1672(3) 0.0275(16) Uani 1 1 d . . .
H55A H 0.8732 1.1648 0.1218 0.041 Uiso 1 1 calc R . .
H55B H 0.9078 1.1519 0.1941 0.041 Uiso 1 1 calc R . .
H55C H 0.7689 1.1711 0.1839 0.041 Uiso 1 1 calc R . .
C56 C 0.5614(5) 1.0524(5) 0.2492(3) 0.0198(14) Uani 1 1 d . . .
H56 H 0.5426 1.1158 0.2280 0.024 Uiso 1 1 calc R . .
C57 C 0.5248(6) 1.0246(5) 0.3120(3) 0.0220(14) Uani 1 1 d . . .
H57 H 0.4757 1.0645 0.3439 0.026 Uiso 1 1 calc R . .
C58 C 0.6426(5) 0.8904(5) 0.2647(3) 0.0168(13) Uani 1 1 d . . .
C59 C 0.5467(5) 0.8682(4) 0.3824(3) 0.0190(14) Uani 1 1 d . . .
C60 C 0.4446(6) 0.8253(5) 0.3905(3) 0.0245(15) Uani 1 1 d . . .
C61 C 0.4232(6) 0.7695(5) 0.4493(3) 0.0302(17) Uani 1 1 d . . .
H61 H 0.3551 0.7404 0.4573 0.036 Uiso 1 1 calc R . .
C62 C 0.4991(7) 0.7556(5) 0.4965(3) 0.0314(17) Uani 1 1 d . . .
H62 H 0.4846 0.7144 0.5351 0.038 Uiso 1 1 calc R . .
C63 C 0.5956(6) 0.8006(5) 0.4881(3) 0.0306(17) Uani 1 1 d . . .
H63 H 0.6444 0.7924 0.5218 0.037 Uiso 1 1 calc R . .
C64 C 0.6218(6) 0.8580(5) 0.4302(3) 0.0240(15) Uani 1 1 d . . .
C65 C 0.7224(6) 0.9130(5) 0.4231(3) 0.0270(16) Uani 1 1 d . . .
H65 H 0.7398 0.9368 0.3759 0.032 Uiso 1 1 calc R . .
C66 C 0.8409(6) 0.8516(6) 0.4442(3) 0.0341(18) Uani 1 1 d . . .
H66A H 0.8284 0.8342 0.4915 0.051 Uiso 1 1 calc R . .
H66B H 0.9045 0.8886 0.4332 0.051 Uiso 1 1 calc R . .
H66C H 0.8654 0.7927 0.4212 0.051 Uiso 1 1 calc R . .
C67 C 0.6778(7) 1.0017(6) 0.4634(4) 0.040(2) Uani 1 1 d . . .
H67A H 0.6069 1.0441 0.4469 0.061 Uiso 1 1 calc R . .
H67B H 0.7425 1.0371 0.4593 0.061 Uiso 1 1 calc R . .
H67C H 0.6556 0.9801 0.5095 0.061 Uiso 1 1 calc R . .
C68 C 0.3566(6) 0.8464(5) 0.3409(3) 0.0301(16) Uani 1 1 d . . .
H68 H 0.4029 0.8610 0.2969 0.036 Uiso 1 1 calc R . .
C69 C 0.2987(7) 0.7616(6) 0.3361(4) 0.044(2) Uani 1 1 d . . .
H69A H 0.3623 0.7033 0.3287 0.066 Uiso 1 1 calc R . .
H69B H 0.2517 0.7767 0.2995 0.066 Uiso 1 1 calc R . .
H69C H 0.2450 0.7506 0.3770 0.066 Uiso 1 1 calc R . .
C70 C 0.2563(7) 0.9360(6) 0.3564(4) 0.043(2) Uani 1 1 d . . .
H70A H 0.2109 0.9244 0.3999 0.065 Uiso 1 1 calc R . .
H70B H 0.2012 0.9489 0.3236 0.065 Uiso 1 1 calc R . .
H70C H 0.2926 0.9917 0.3556 0.065 Uiso 1 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 C1 1.738(7) . ?
Fe1 C2 1.774(7) . ?
Fe1 N1 1.866(5) . ?
Fe1 C23 1.957(6) . ?
Fe1 S1 2.2450(19) . ?
Fe2 C36 1.724(6) . ?
Fe2 C37 1.787(7) . ?
Fe2 N4 1.860(6) . ?
Fe2 C58 1.952(6) . ?
Fe2 S2 2.2523(19) . ?
S1 C3 1.741(7) . ?
S2 C38 1.741(7) . ?
O1 C1 1.201(8) . ?
O2 C2 1.149(8) . ?
O3 C36 1.205(7) . ?
O4 C37 1.150(8) . ?
N1 C8 1.376(8) . ?
N1 H1 0.901(10) . ?
N2 C23 1.372(8) . ?
N2 C21 1.398(8) . ?
N2 C17 1.453(7) . ?
N3 C23 1.379(7) . ?
N3 C22 1.405(8) . ?
N3 C24 1.441(7) . ?
N4 C43 1.366(9) . ?
N4 H4 0.901(10) . ?
N5 C58 1.362(8) . ?
N5 C56 1.405(7) . ?
N5 C52 1.461(7) . ?
N6 C58 1.381(7) . ?
N6 C57 1.406(8) . ?
N6 C59 1.446(8) . ?
C3 C8 1.403(9) . ?
C3 C4 1.407(9) . ?
C4 C5 1.378(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(9) . ?
C7 H7 0.9500 . ?
C9 C10 1.525(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(10) . ?
C10 C12 1.536(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(9) . ?
C12 C17 1.411(9) . ?
C13 C14 1.387(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(8) . ?
C16 C18 1.524(9) . ?
C18 C19 1.541(9) . ?
C18 C20 1.543(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.334(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C29 1.400(9) . ?
C24 C25 1.401(9) . ?
C25 C26 1.403(9) . ?
C25 C33 1.515(9) . ?
C26 C27 1.380(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.522(9) . ?
C30 C32 1.533(9) . ?
C30 C31 1.551(9) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.526(10) . ?
C33 C34 1.561(10) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 C39 1.398(10) . ?
C38 C43 1.403(9) . ?
C39 C40 1.385(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.411(9) . ?
C42 H42 0.9500 . ?
C44 C45 1.542(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.524(9) . ?
C45 C46 1.534(8) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.394(9) . ?
C47 C48 1.405(8) . ?
C48 C49 1.385(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.403(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.407(9) . ?
C51 C53 1.507(9) . ?
C53 C54 1.533(9) . ?
C53 C55 1.542(9) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.342(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C59 C64 1.397(9) . ?
C59 C60 1.422(9) . ?
C60 C61 1.392(10) . ?
C60 C68 1.520(10) . ?
C61 C62 1.388(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.382(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.399(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.521(10) . ?
C65 C66 1.537(9) . ?
C65 C67 1.547(9) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.535(10) . ?
C68 C69 1.535(10) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
C1 Fe1 C2 92.5(3) . . ?
C1 Fe1 N1 142.9(3) . . ?
C2 Fe1 N1 91.3(2) . . ?
C1 Fe1 C23 100.0(3) . . ?
C2 Fe1 C23 90.1(3) . . ?
N1 Fe1 C23 116.9(2) . . ?
C1 Fe1 S1 84.9(2) . . ?
C2 Fe1 S1 168.9(2) . . ?
N1 Fe1 S1 84.44(17) . . ?
C23 Fe1 S1 100.93(18) . . ?
C36 Fe2 C37 93.9(3) . . ?
C36 Fe2 N4 143.7(3) . . ?
C37 Fe2 N4 89.7(3) . . ?
C36 Fe2 C58 99.7(3) . . ?
C37 Fe2 C58 92.0(3) . . ?
N4 Fe2 C58 116.3(2) . . ?
C36 Fe2 S2 85.4(2) . . ?
C37 Fe2 S2 168.7(2) . . ?
N4 Fe2 S2 84.38(18) . . ?
C58 Fe2 S2 99.29(18) . . ?
C3 S1 Fe1 99.6(2) . . ?
C38 S2 Fe2 99.3(2) . . ?
C8 N1 Fe1 124.3(4) . . ?
C8 N1 H1 110(4) . . ?
Fe1 N1 H1 124(4) . . ?
C23 N2 C21 111.6(5) . . ?
C23 N2 C17 125.2(5) . . ?
C21 N2 C17 123.1(5) . . ?
C23 N3 C22 111.0(5) . . ?
C23 N3 C24 127.4(5) . . ?
C22 N3 C24 121.2(5) . . ?
C43 N4 Fe2 124.5(4) . . ?
C43 N4 H4 111(4) . . ?
Fe2 N4 H4 125(4) . . ?
C58 N5 C56 111.7(5) . . ?
C58 N5 C52 127.3(5) . . ?
C56 N5 C52 120.6(5) . . ?
C58 N6 C57 111.2(5) . . ?
C58 N6 C59 126.3(5) . . ?
C57 N6 C59 122.5(5) . . ?
O1 C1 Fe1 169.9(6) . . ?
O2 C2 Fe1 176.5(6) . . ?
C8 C3 C4 120.5(6) . . ?
C8 C3 S1 115.2(5) . . ?
C4 C3 S1 124.2(6) . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.0(7) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C8 C3 116.3(6) . . ?
N1 C8 C7 124.2(6) . . ?
C3 C8 C7 119.4(6) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C10 C11 108.7(6) . . ?
C9 C10 C12 114.4(6) . . ?
C11 C10 C12 109.3(6) . . ?
C9 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 117.5(6) . . ?
C13 C12 C10 121.0(6) . . ?
C17 C12 C10 121.5(5) . . ?
C14 C13 C12 121.6(6) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.2(6) . . ?
C17 C16 C18 123.2(5) . . ?
C15 C16 C18 118.6(5) . . ?
C16 C17 C12 122.4(5) . . ?
C16 C17 N2 119.1(6) . . ?
C12 C17 N2 118.5(5) . . ?
C16 C18 C19 112.8(5) . . ?
C16 C18 C20 109.8(6) . . ?
C19 C18 C20 109.1(5) . . ?
C16 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 107.0(6) . . ?
C22 C21 H21 126.5 . . ?
N2 C21 H21 126.5 . . ?
C21 C22 N3 107.2(5) . . ?
C21 C22 H22 126.4 . . ?
N3 C22 H22 126.4 . . ?
N2 C23 N3 103.3(5) . . ?
N2 C23 Fe1 125.5(4) . . ?
N3 C23 Fe1 130.6(4) . . ?
C29 C24 C25 123.1(6) . . ?
C29 C24 N3 118.1(6) . . ?
C25 C24 N3 118.7(6) . . ?
C24 C25 C26 116.8(6) . . ?
C24 C25 C33 123.6(6) . . ?
C26 C25 C33 119.6(6) . . ?
C27 C26 C25 121.9(7) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 121.1(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C24 117.5(6) . . ?
C28 C29 C30 120.2(6) . . ?
C24 C29 C30 122.3(6) . . ?
C29 C30 C32 113.6(6) . . ?
C29 C30 C31 111.6(5) . . ?
C32 C30 C31 109.8(6) . . ?
C29 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C31 C30 H30 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C35 111.8(6) . . ?
C25 C33 C34 110.4(6) . . ?
C35 C33 C34 110.1(7) . . ?
C25 C33 H33 108.1 . . ?
C35 C33 H33 108.1 . . ?
C34 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 Fe2 171.6(6) . . ?
O4 C37 Fe2 177.3(6) . . ?
C39 C38 C43 120.7(7) . . ?
C39 C38 S2 124.1(6) . . ?
C43 C38 S2 115.2(5) . . ?
C40 C39 C38 119.0(7) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 121.1(7) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 119.8(7) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.6(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
N4 C43 C38 116.6(6) . . ?
N4 C43 C42 124.6(6) . . ?
C38 C43 C42 118.7(6) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 113.7(5) . . ?
C47 C45 C44 111.0(5) . . ?
C46 C45 C44 110.5(5) . . ?
C47 C45 H45 107.1 . . ?
C46 C45 H45 107.1 . . ?
C44 C45 H45 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 116.5(6) . . ?
C52 C47 C45 122.6(6) . . ?
C48 C47 C45 121.0(6) . . ?
C49 C48 C47 121.2(6) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.4(6) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 121.4(6) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 116.1(6) . . ?
C50 C51 C53 119.8(6) . . ?
C52 C51 C53 124.0(6) . . ?
C47 C52 C51 124.2(6) . . ?
C47 C52 N5 117.9(5) . . ?
C51 C52 N5 117.8(5) . . ?
C51 C53 C54 111.4(5) . . ?
C51 C53 C55 110.8(6) . . ?
C54 C53 C55 111.0(5) . . ?
C51 C53 H53 107.8 . . ?
C54 C53 H53 107.8 . . ?
C55 C53 H53 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N5 106.9(6) . . ?
C57 C56 H56 126.5 . . ?
N5 C56 H56 126.5 . . ?
C56 C57 N6 106.7(5) . . ?
C56 C57 H57 126.7 . . ?
N6 C57 H57 126.7 . . ?
N5 C58 N6 103.5(5) . . ?
N5 C58 Fe2 131.0(4) . . ?
N6 C58 Fe2 124.7(5) . . ?
C64 C59 C60 123.3(6) . . ?
C64 C59 N6 119.0(6) . . ?
C60 C59 N6 117.6(6) . . ?
C61 C60 C59 116.2(6) . . ?
C61 C60 C68 121.4(6) . . ?
C59 C60 C68 122.2(6) . . ?
C62 C61 C60 121.4(7) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 120.4(7) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 117.6(6) . . ?
C59 C64 C65 122.0(6) . . ?
C63 C64 C65 120.2(6) . . ?
C64 C65 C66 113.7(6) . . ?
C64 C65 C67 109.1(5) . . ?
C66 C65 C67 109.7(6) . . ?
C64 C65 H65 108.1 . . ?
C66 C65 H65 108.1 . . ?
C67 C65 H65 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 C70 110.7(6) . . ?
C60 C68 C69 113.7(6) . . ?
C70 C68 C69 109.2(6) . . ?
C60 C68 H68 107.7 . . ?
C70 C68 H68 107.7 . . ?
C69 C68 H68 107.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
C1 Fe1 S1 C3 145.6(3) . . . . ?
C2 Fe1 S1 C3 68.8(11) . . . . ?
N1 Fe1 S1 C3 1.2(3) . . . . ?
C23 Fe1 S1 C3 -115.2(3) . . . . ?
C36 Fe2 S2 C38 145.3(3) . . . . ?
C37 Fe2 S2 C38 58.8(11) . . . . ?
N4 Fe2 S2 C38 0.2(3) . . . . ?
C58 Fe2 S2 C38 -115.6(3) . . . . ?
C1 Fe1 N1 C8 -76.2(7) . . . . ?
C2 Fe1 N1 C8 -172.1(5) . . . . ?
C23 Fe1 N1 C8 97.2(5) . . . . ?
S1 Fe1 N1 C8 -2.3(5) . . . . ?
C36 Fe2 N4 C43 -75.9(7) . . . . ?
C37 Fe2 N4 C43 -172.0(5) . . . . ?
C58 Fe2 N4 C43 96.0(5) . . . . ?
S2 Fe2 N4 C43 -1.6(5) . . . . ?
C2 Fe1 C1 O1 72(3) . . . . ?
N1 Fe1 C1 O1 -23(3) . . . . ?
C23 Fe1 C1 O1 163(3) . . . . ?
S1 Fe1 C1 O1 -97(3) . . . . ?
C1 Fe1 C2 O2 -51(9) . . . . ?
N1 Fe1 C2 O2 92(9) . . . . ?
C23 Fe1 C2 O2 -151(9) . . . . ?
S1 Fe1 C2 O2 25(10) . . . . ?
Fe1 S1 C3 C8 -0.3(5) . . . . ?
Fe1 S1 C3 C4 178.3(6) . . . . ?
C8 C3 C4 C5 0.3(10) . . . . ?
S1 C3 C4 C5 -178.3(6) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C4 C5 C6 C7 0.2(12) . . . . ?
C5 C6 C7 C8 1.2(11) . . . . ?
Fe1 N1 C8 C3 2.7(8) . . . . ?
Fe1 N1 C8 C7 -178.3(5) . . . . ?
C4 C3 C8 N1 -179.9(6) . . . . ?
S1 C3 C8 N1 -1.3(8) . . . . ?
C4 C3 C8 C7 1.1(10) . . . . ?
S1 C3 C8 C7 179.7(5) . . . . ?
C6 C7 C8 N1 179.3(6) . . . . ?
C6 C7 C8 C3 -1.8(10) . . . . ?
C9 C10 C12 C13 -32.3(9) . . . . ?
C11 C10 C12 C13 89.9(8) . . . . ?
C9 C10 C12 C17 150.5(6) . . . . ?
C11 C10 C12 C17 -87.3(8) . . . . ?
C17 C12 C13 C14 3.4(10) . . . . ?
C10 C12 C13 C14 -173.9(6) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C13 C14 C15 C16 0.4(10) . . . . ?
C14 C15 C16 C17 -2.3(9) . . . . ?
C14 C15 C16 C18 176.3(6) . . . . ?
C15 C16 C17 C12 4.9(9) . . . . ?
C18 C16 C17 C12 -173.6(6) . . . . ?
C15 C16 C17 N2 -178.3(5) . . . . ?
C18 C16 C17 N2 3.2(9) . . . . ?
C13 C12 C17 C16 -5.5(9) . . . . ?
C10 C12 C17 C16 171.9(6) . . . . ?
C13 C12 C17 N2 177.7(6) . . . . ?
C10 C12 C17 N2 -5.0(9) . . . . ?
C23 N2 C17 C16 96.5(7) . . . . ?
C21 N2 C17 C16 -86.4(8) . . . . ?
C23 N2 C17 C12 -86.6(8) . . . . ?
C21 N2 C17 C12 90.6(7) . . . . ?
C17 C16 C18 C19 -130.0(6) . . . . ?
C15 C16 C18 C19 51.5(8) . . . . ?
C17 C16 C18 C20 108.1(7) . . . . ?
C15 C16 C18 C20 -70.4(7) . . . . ?
C23 N2 C21 C22 0.7(7) . . . . ?
C17 N2 C21 C22 -176.8(6) . . . . ?
N2 C21 C22 N3 -0.2(7) . . . . ?
C23 N3 C22 C21 -0.4(7) . . . . ?
C24 N3 C22 C21 172.4(6) . . . . ?
C21 N2 C23 N3 -1.0(7) . . . . ?
C17 N2 C23 N3 176.5(5) . . . . ?
C21 N2 C23 Fe1 170.8(4) . . . . ?
C17 N2 C23 Fe1 -11.8(8) . . . . ?
C22 N3 C23 N2 0.8(7) . . . . ?
C24 N3 C23 N2 -171.4(6) . . . . ?
C22 N3 C23 Fe1 -170.3(5) . . . . ?
C24 N3 C23 Fe1 17.4(9) . . . . ?
C1 Fe1 C23 N2 174.6(5) . . . . ?
C2 Fe1 C23 N2 -92.9(5) . . . . ?
N1 Fe1 C23 N2 -1.4(6) . . . . ?
S1 Fe1 C23 N2 87.9(5) . . . . ?
C1 Fe1 C23 N3 -16.1(6) . . . . ?
C2 Fe1 C23 N3 76.5(6) . . . . ?
N1 Fe1 C23 N3 168.0(5) . . . . ?
S1 Fe1 C23 N3 -102.7(5) . . . . ?
C23 N3 C24 C29 76.4(8) . . . . ?
C22 N3 C24 C29 -95.2(7) . . . . ?
C23 N3 C24 C25 -106.9(7) . . . . ?
C22 N3 C24 C25 81.5(7) . . . . ?
C29 C24 C25 C26 3.2(9) . . . . ?
N3 C24 C25 C26 -173.4(5) . . . . ?
C29 C24 C25 C33 -174.5(6) . . . . ?
N3 C24 C25 C33 9.0(9) . . . . ?
C24 C25 C26 C27 -1.0(10) . . . . ?
C33 C25 C26 C27 176.8(6) . . . . ?
C25 C26 C27 C28 -1.5(11) . . . . ?
C26 C27 C28 C29 1.9(10) . . . . ?
C27 C28 C29 C24 0.2(9) . . . . ?
C27 C28 C29 C30 -178.4(6) . . . . ?
C25 C24 C29 C28 -2.8(9) . . . . ?
N3 C24 C29 C28 173.8(5) . . . . ?
C25 C24 C29 C30 175.8(6) . . . . ?
N3 C24 C29 C30 -7.7(8) . . . . ?
C28 C29 C30 C32 30.4(8) . . . . ?
C24 C29 C30 C32 -148.1(6) . . . . ?
C28 C29 C30 C31 -94.3(7) . . . . ?
C24 C29 C30 C31 87.1(7) . . . . ?
C24 C25 C33 C35 -114.0(7) . . . . ?
C26 C25 C33 C35 68.4(9) . . . . ?
C24 C25 C33 C34 123.0(7) . . . . ?
C26 C25 C33 C34 -54.6(8) . . . . ?
C37 Fe2 C36 O3 86(4) . . . . ?
N4 Fe2 C36 O3 -8(4) . . . . ?
C58 Fe2 C36 O3 179(100) . . . . ?
S2 Fe2 C36 O3 -82(4) . . . . ?
C36 Fe2 C37 O4 -67(13) . . . . ?
N4 Fe2 C37 O4 77(13) . . . . ?
C58 Fe2 C37 O4 -167(13) . . . . ?
S2 Fe2 C37 O4 19(13) . . . . ?
Fe2 S2 C38 C39 178.6(5) . . . . ?
Fe2 S2 C38 C43 1.0(5) . . . . ?
C43 C38 C39 C40 -1.8(10) . . . . ?
S2 C38 C39 C40 -179.4(6) . . . . ?
C38 C39 C40 C41 -0.1(11) . . . . ?
C39 C40 C41 C42 0.3(12) . . . . ?
C40 C41 C42 C43 1.4(11) . . . . ?
Fe2 N4 C43 C38 2.7(8) . . . . ?
Fe2 N4 C43 C42 179.0(5) . . . . ?
C39 C38 C43 N4 -180.0(6) . . . . ?
S2 C38 C43 N4 -2.2(7) . . . . ?
C39 C38 C43 C42 3.5(9) . . . . ?
S2 C38 C43 C42 -178.7(5) . . . . ?
C41 C42 C43 N4 -179.5(6) . . . . ?
C41 C42 C43 C38 -3.3(10) . . . . ?
C46 C45 C47 C52 -148.1(6) . . . . ?
C44 C45 C47 C52 86.6(7) . . . . ?
C46 C45 C47 C48 31.7(8) . . . . ?
C44 C45 C47 C48 -93.6(7) . . . . ?
C52 C47 C48 C49 0.3(9) . . . . ?
C45 C47 C48 C49 -179.5(6) . . . . ?
C47 C48 C49 C50 2.8(10) . . . . ?
C48 C49 C50 C51 -2.2(10) . . . . ?
C49 C50 C51 C52 -1.4(9) . . . . ?
C49 C50 C51 C53 178.0(6) . . . . ?
C48 C47 C52 C51 -4.3(9) . . . . ?
C45 C47 C52 C51 175.5(6) . . . . ?
C48 C47 C52 N5 173.0(5) . . . . ?
C45 C47 C52 N5 -7.1(9) . . . . ?
C50 C51 C52 C47 4.9(9) . . . . ?
C53 C51 C52 C47 -174.6(6) . . . . ?
C50 C51 C52 N5 -172.5(5) . . . . ?
C53 C51 C52 N5 8.1(9) . . . . ?
C58 N5 C52 C47 78.0(8) . . . . ?
C56 N5 C52 C47 -93.8(7) . . . . ?
C58 N5 C52 C51 -104.4(7) . . . . ?
C56 N5 C52 C51 83.7(7) . . . . ?
C50 C51 C53 C54 -53.4(8) . . . . ?
C52 C51 C53 C54 126.0(7) . . . . ?
C50 C51 C53 C55 70.7(7) . . . . ?
C52 C51 C53 C55 -109.9(7) . . . . ?
C58 N5 C56 C57 -0.5(7) . . . . ?
C52 N5 C56 C57 172.5(5) . . . . ?
N5 C56 C57 N6 -0.6(7) . . . . ?
C58 N6 C57 C56 1.4(7) . . . . ?
C59 N6 C57 C56 -176.2(6) . . . . ?
C56 N5 C58 N6 1.3(7) . . . . ?
C52 N5 C58 N6 -171.2(5) . . . . ?
C56 N5 C58 Fe2 -168.9(5) . . . . ?
C52 N5 C58 Fe2 18.6(9) . . . . ?
C57 N6 C58 N5 -1.7(7) . . . . ?
C59 N6 C58 N5 175.9(6) . . . . ?
C57 N6 C58 Fe2 169.4(4) . . . . ?
C59 N6 C58 Fe2 -13.1(9) . . . . ?
C36 Fe2 C58 N5 -17.3(6) . . . . ?
C37 Fe2 C58 N5 77.0(6) . . . . ?
N4 Fe2 C58 N5 167.6(5) . . . . ?
S2 Fe2 C58 N5 -104.1(6) . . . . ?
C36 Fe2 C58 N6 174.3(5) . . . . ?
C37 Fe2 C58 N6 -91.4(5) . . . . ?
N4 Fe2 C58 N6 -0.8(6) . . . . ?
S2 Fe2 C58 N6 87.5(5) . . . . ?
C58 N6 C59 C64 92.8(8) . . . . ?
C57 N6 C59 C64 -90.0(7) . . . . ?
C58 N6 C59 C60 -87.2(7) . . . . ?
C57 N6 C59 C60 90.1(8) . . . . ?
C64 C59 C60 C61 -1.3(9) . . . . ?
N6 C59 C60 C61 178.6(5) . . . . ?
C64 C59 C60 C68 173.1(6) . . . . ?
N6 C59 C60 C68 -6.9(9) . . . . ?
C59 C60 C61 C62 -1.2(10) . . . . ?
C68 C60 C61 C62 -175.6(6) . . . . ?
C60 C61 C62 C63 3.2(11) . . . . ?
C61 C62 C63 C64 -2.8(10) . . . . ?
C60 C59 C64 C63 1.6(9) . . . . ?
N6 C59 C64 C63 -178.3(5) . . . . ?
C60 C59 C64 C65 -173.6(6) . . . . ?
N6 C59 C64 C65 6.5(9) . . . . ?
C62 C63 C64 C59 0.4(10) . . . . ?
C62 C63 C64 C65 175.8(6) . . . . ?
C59 C64 C65 C66 -137.7(6) . . . . ?
C63 C64 C65 C66 47.2(8) . . . . ?
C59 C64 C65 C67 99.6(7) . . . . ?
C63 C64 C65 C67 -75.5(8) . . . . ?
C61 C60 C68 C70 86.6(8) . . . . ?
C59 C60 C68 C70 -87.5(8) . . . . ?
C61 C60 C68 C69 -36.7(9) . . . . ?
C59 C60 C68 C69 149.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.647
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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 1429934'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H43 Fe N3 O2 S'
_chemical_formula_weight         625.63

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.416(2)
_cell_length_b                   14.213(3)
_cell_length_c                   20.749(4)
_cell_angle_alpha                82.99(3)
_cell_angle_beta                 80.48(3)
_cell_angle_gamma                76.34(3)
_cell_volume                     3214.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6971
_cell_measurement_theta_min      1.4800
_cell_measurement_theta_max      27.9745

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33501
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.97
_reflns_number_total             15147
_reflns_number_gt                10134
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0428P)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         15147
_refine_ls_number_parameters     781
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25803(3) 0.76637(2) 0.239037(16) 0.01499(9) Uani 1 1 d . . .
Fe2 Fe 0.74557(3) 0.26325(2) 0.259916(16) 0.01550(9) Uani 1 1 d . . .
S1 S 0.39005(6) 0.84677(5) 0.26204(3) 0.02219(15) Uani 1 1 d . . .
S2 S 0.61204(6) 0.17938(5) 0.24317(3) 0.02207(14) Uani 1 1 d . . .
O1 O 0.13295(15) 0.62028(13) 0.21533(9) 0.0302(4) Uani 1 1 d . . .
O2 O 0.23918(16) 0.69644(13) 0.37721(8) 0.0285(4) Uani 1 1 d . . .
O3 O 0.95791(16) 0.33037(13) 0.28109(9) 0.0313(4) Uani 1 1 d . . .
O4 O 0.83072(16) 0.25365(13) 0.11991(8) 0.0315(5) Uani 1 1 d . . .
N1 N 0.36591(18) 0.74453(14) 0.16167(9) 0.0181(4) Uani 1 1 d D . .
N2 N 0.08854(16) 0.92765(13) 0.17819(9) 0.0148(4) Uani 1 1 d . . .
N3 N 0.00910(17) 0.88641(14) 0.27734(9) 0.0157(4) Uani 1 1 d . . .
N4 N 0.75344(18) 0.18476(14) 0.33812(9) 0.0172(4) Uani 1 1 d D . .
N5 N 0.63750(17) 0.46972(13) 0.22053(9) 0.0145(4) Uani 1 1 d . . .
N6 N 0.56955(17) 0.42366(14) 0.32060(9) 0.0174(4) Uani 1 1 d . . .
C1 C 0.1801(2) 0.67987(18) 0.22367(11) 0.0192(5) Uani 1 1 d . . .
C2 C 0.2379(2) 0.73056(17) 0.32390(12) 0.0198(5) Uani 1 1 d . . .
C3 C 0.4689(2) 0.78035(17) 0.14491(11) 0.0187(5) Uani 1 1 d . . .
C4 C 0.5502(2) 0.76523(19) 0.08598(12) 0.0273(6) Uani 1 1 d . . .
H4A H 0.5356 0.7270 0.0549 0.033 Uiso 1 1 calc R . .
C5 C 0.6499(2) 0.80575(19) 0.07383(13) 0.0313(7) Uani 1 1 d . . .
H5 H 0.7037 0.7962 0.0339 0.038 Uiso 1 1 calc R . .
C6 C 0.6737(2) 0.86144(19) 0.11966(14) 0.0300(6) Uani 1 1 d . . .
H6 H 0.7424 0.8902 0.1102 0.036 Uiso 1 1 calc R . .
C7 C 0.5976(2) 0.87439(19) 0.17833(13) 0.0271(6) Uani 1 1 d . . .
H7 H 0.6146 0.9109 0.2097 0.033 Uiso 1 1 calc R . .
C8 C 0.4950(2) 0.83347(17) 0.19139(12) 0.0195(5) Uani 1 1 d . . .
C9 C -0.0137(2) 0.86028(19) 0.02493(12) 0.0260(6) Uani 1 1 d . . .
H9A H -0.0576 0.9245 0.0383 0.039 Uiso 1 1 calc R . .
H9B H -0.0715 0.8183 0.0274 0.039 Uiso 1 1 calc R . .
H9C H 0.0274 0.8669 -0.0202 0.039 Uiso 1 1 calc R . .
C10 C 0.0811(2) 0.81493(17) 0.07093(11) 0.0189(5) Uani 1 1 d . . .
H10 H 0.0378 0.8109 0.1168 0.023 Uiso 1 1 calc R . .
C11 C 0.1428(2) 0.71171(17) 0.05317(12) 0.0241(6) Uani 1 1 d . . .
H11A H 0.1851 0.7141 0.0081 0.036 Uiso 1 1 calc R . .
H11B H 0.0811 0.6730 0.0568 0.036 Uiso 1 1 calc R . .
H11C H 0.2016 0.6819 0.0833 0.036 Uiso 1 1 calc R . .
C12 C 0.1709(2) 0.87889(16) 0.06756(11) 0.0158(5) Uani 1 1 d . . .
C13 C 0.2536(2) 0.88644(17) 0.01034(11) 0.0196(5) Uani 1 1 d . . .
H13 H 0.2561 0.8480 -0.0244 0.023 Uiso 1 1 calc R . .
C14 C 0.3315(2) 0.94860(18) 0.00363(12) 0.0220(6) Uani 1 1 d . . .
H14 H 0.3885 0.9516 -0.0351 0.026 Uiso 1 1 calc R . .
C15 C 0.3269(2) 1.00696(18) 0.05337(12) 0.0217(5) Uani 1 1 d . . .
H15 H 0.3800 1.0506 0.0479 0.026 Uiso 1 1 calc R . .
C16 C 0.2459(2) 1.00285(17) 0.11113(11) 0.0178(5) Uani 1 1 d . . .
C17 C 0.1719(2) 0.93550(17) 0.11829(11) 0.0157(5) Uani 1 1 d . . .
C18 C 0.2333(2) 1.07619(17) 0.16140(12) 0.0224(6) Uani 1 1 d . . .
H18 H 0.1895 1.0519 0.2036 0.027 Uiso 1 1 calc R . .
C19 C 0.1559(2) 1.17414(19) 0.13788(13) 0.0316(7) Uani 1 1 d . . .
H19A H 0.1996 1.2013 0.0980 0.047 Uiso 1 1 calc R . .
H19B H 0.1402 1.2191 0.1721 0.047 Uiso 1 1 calc R . .
H19C H 0.0783 1.1646 0.1285 0.047 Uiso 1 1 calc R . .
C20 C 0.3544(2) 1.09119(19) 0.17471(14) 0.0332(7) Uani 1 1 d . . .
H20A H 0.4051 1.0285 0.1885 0.050 Uiso 1 1 calc R . .
H20B H 0.3400 1.1351 0.2095 0.050 Uiso 1 1 calc R . .
H20C H 0.3963 1.1197 0.1347 0.050 Uiso 1 1 calc R . .
C21 C -0.0328(2) 0.99340(18) 0.18508(12) 0.0216(5) Uani 1 1 d . . .
H21A H -0.0766 0.9910 0.1482 0.026 Uiso 1 1 calc R . .
H21B H -0.0269 1.0613 0.1875 0.026 Uiso 1 1 calc R . .
C22 C -0.0948(2) 0.95297(18) 0.24926(11) 0.0198(5) Uani 1 1 d . . .
H22A H -0.1354 1.0052 0.2782 0.024 Uiso 1 1 calc R . .
H22B H -0.1554 0.9173 0.2417 0.024 Uiso 1 1 calc R . .
C23 C 0.1115(2) 0.86883(16) 0.23299(11) 0.0145(5) Uani 1 1 d . . .
C24 C -0.0060(2) 0.85677(17) 0.34634(11) 0.0171(5) Uani 1 1 d . . .
C25 C 0.0429(2) 0.90421(17) 0.38838(11) 0.0176(5) Uani 1 1 d . . .
C26 C 0.0150(2) 0.88229(18) 0.45532(12) 0.0226(6) Uani 1 1 d . . .
H26 H 0.0470 0.9125 0.4848 0.027 Uiso 1 1 calc R . .
C27 C -0.0583(2) 0.81745(18) 0.48052(12) 0.0246(6) Uani 1 1 d . . .
H27 H -0.0786 0.8056 0.5266 0.030 Uiso 1 1 calc R . .
C28 C -0.1016(2) 0.77027(19) 0.43837(12) 0.0237(6) Uani 1 1 d . . .
H28 H -0.1500 0.7247 0.4558 0.028 Uiso 1 1 calc R . .
C29 C -0.0754(2) 0.78837(17) 0.37042(11) 0.0183(5) Uani 1 1 d . . .
C30 C -0.1202(2) 0.73065(18) 0.32620(12) 0.0220(6) Uani 1 1 d . . .
H30 H -0.0867 0.7483 0.2798 0.026 Uiso 1 1 calc R . .
C31 C -0.2596(2) 0.7559(2) 0.33207(13) 0.0344(7) Uani 1 1 d . . .
H31A H -0.2851 0.7245 0.2989 0.052 Uiso 1 1 calc R . .
H31B H -0.2884 0.8265 0.3252 0.052 Uiso 1 1 calc R . .
H31C H -0.2943 0.7328 0.3759 0.052 Uiso 1 1 calc R . .
C32 C -0.0733(3) 0.62193(19) 0.34158(13) 0.0344(7) Uani 1 1 d . . .
H32A H 0.0155 0.6075 0.3393 0.052 Uiso 1 1 calc R . .
H32B H -0.0955 0.5863 0.3096 0.052 Uiso 1 1 calc R . .
H32C H -0.1099 0.6021 0.3858 0.052 Uiso 1 1 calc R . .
C33 C 0.1237(2) 0.97484(17) 0.36149(11) 0.0185(5) Uani 1 1 d . . .
H33 H 0.1677 0.9541 0.3180 0.022 Uiso 1 1 calc R . .
C34 C 0.0498(2) 1.07836(18) 0.34979(12) 0.0247(6) Uani 1 1 d . . .
H34A H -0.0073 1.0795 0.3191 0.037 Uiso 1 1 calc R . .
H34B H 0.1049 1.1213 0.3312 0.037 Uiso 1 1 calc R . .
H34C H 0.0044 1.1008 0.3915 0.037 Uiso 1 1 calc R . .
C35 C 0.2206(2) 0.9734(2) 0.40501(12) 0.0270(6) Uani 1 1 d . . .
H35A H 0.1810 1.0005 0.4464 0.041 Uiso 1 1 calc R . .
H35B H 0.2777 1.0125 0.3824 0.041 Uiso 1 1 calc R . .
H35C H 0.2649 0.9063 0.4141 0.041 Uiso 1 1 calc R . .
C36 C 0.8728(2) 0.30602(17) 0.27275(11) 0.0194(5) Uani 1 1 d . . .
C37 C 0.7921(2) 0.26482(17) 0.17450(12) 0.0212(5) Uani 1 1 d . . .
C38 C 0.6870(2) 0.11566(17) 0.35854(11) 0.0178(5) Uani 1 1 d . . .
C39 C 0.6930(2) 0.05630(18) 0.41792(12) 0.0241(6) Uani 1 1 d . . .
H39 H 0.7462 0.0630 0.4469 0.029 Uiso 1 1 calc R . .
C40 C 0.6226(2) -0.01086(19) 0.43396(13) 0.0304(6) Uani 1 1 d . . .
H40 H 0.6262 -0.0503 0.4743 0.036 Uiso 1 1 calc R . .
C41 C 0.5448(2) -0.02161(19) 0.39090(14) 0.0310(7) Uani 1 1 d . . .
H41 H 0.4961 -0.0685 0.4024 0.037 Uiso 1 1 calc R . .
C42 C 0.5383(2) 0.03498(18) 0.33217(13) 0.0268(6) Uani 1 1 d . . .
H42 H 0.4853 0.0272 0.3034 0.032 Uiso 1 1 calc R . .
C43 C 0.6101(2) 0.10388(17) 0.31510(12) 0.0189(5) Uani 1 1 d . . .
C44 C 0.4771(2) 0.32687(18) 0.09670(13) 0.0278(6) Uani 1 1 d . . .
H44A H 0.4528 0.3607 0.0553 0.042 Uiso 1 1 calc R . .
H44B H 0.4126 0.2952 0.1198 0.042 Uiso 1 1 calc R . .
H44C H 0.5526 0.2777 0.0875 0.042 Uiso 1 1 calc R . .
C45 C 0.4979(2) 0.40011(17) 0.13949(11) 0.0185(5) Uani 1 1 d . . .
H45 H 0.5154 0.3644 0.1826 0.022 Uiso 1 1 calc R . .
C46 C 0.3823(2) 0.47930(18) 0.15272(13) 0.0252(6) Uani 1 1 d . . .
H46A H 0.3934 0.5208 0.1846 0.038 Uiso 1 1 calc R . .
H46B H 0.3134 0.4491 0.1703 0.038 Uiso 1 1 calc R . .
H46C H 0.3658 0.5187 0.1117 0.038 Uiso 1 1 calc R . .
C47 C 0.6061(2) 0.44374(16) 0.11057(11) 0.0162(5) Uani 1 1 d . . .
C48 C 0.6387(2) 0.45843(17) 0.04332(11) 0.0204(5) Uani 1 1 d . . .
H48 H 0.5921 0.4405 0.0148 0.025 Uiso 1 1 calc R . .
C49 C 0.7375(2) 0.49870(18) 0.01658(12) 0.0227(6) Uani 1 1 d . . .
H49 H 0.7556 0.5107 -0.0296 0.027 Uiso 1 1 calc R . .
C50 C 0.8093(2) 0.52125(18) 0.05706(12) 0.0220(6) Uani 1 1 d . . .
H50 H 0.8783 0.5468 0.0384 0.026 Uiso 1 1 calc R . .
C51 C 0.7820(2) 0.50706(16) 0.12501(11) 0.0165(5) Uani 1 1 d . . .
C52 C 0.6783(2) 0.47165(16) 0.15090(10) 0.0151(5) Uani 1 1 d . . .
C53 C 0.8659(2) 0.52923(17) 0.16808(11) 0.0186(5) Uani 1 1 d . . .
H53 H 0.8383 0.5070 0.2145 0.022 Uiso 1 1 calc R . .
C54 C 0.9974(2) 0.47373(18) 0.14887(13) 0.0262(6) Uani 1 1 d . . .
H54A H 0.9987 0.4049 0.1471 0.039 Uiso 1 1 calc R . .
H54B H 1.0473 0.4801 0.1815 0.039 Uiso 1 1 calc R . .
H54C H 1.0300 0.5007 0.1057 0.039 Uiso 1 1 calc R . .
C55 C 0.8583(2) 0.63894(17) 0.16401(12) 0.0244(6) Uani 1 1 d . . .
H55A H 0.8822 0.6626 0.1185 0.037 Uiso 1 1 calc R . .
H55B H 0.9133 0.6518 0.1918 0.037 Uiso 1 1 calc R . .
H55C H 0.7746 0.6724 0.1791 0.037 Uiso 1 1 calc R . .
C56 C 0.5750(2) 0.56234(16) 0.24868(11) 0.0185(5) Uani 1 1 d . . .
H56A H 0.5185 0.6035 0.2198 0.022 Uiso 1 1 calc R . .
H56B H 0.6340 0.5992 0.2566 0.022 Uiso 1 1 calc R . .
C57 C 0.5066(2) 0.52681(17) 0.31266(12) 0.0234(6) Uani 1 1 d . . .
H57A H 0.5137 0.5623 0.3495 0.028 Uiso 1 1 calc R . .
H57B H 0.4194 0.5337 0.3093 0.028 Uiso 1 1 calc R . .
C58 C 0.6412(2) 0.39261(16) 0.26537(11) 0.0145(5) Uani 1 1 d . . .
C59 C 0.5433(2) 0.36633(17) 0.38109(11) 0.0171(5) Uani 1 1 d . . .
C60 C 0.6194(2) 0.35701(17) 0.42959(11) 0.0186(5) Uani 1 1 d . . .
C61 C 0.5941(2) 0.29902(18) 0.48731(12) 0.0242(6) Uani 1 1 d . . .
H61 H 0.6448 0.2900 0.5205 0.029 Uiso 1 1 calc R . .
C62 C 0.4968(2) 0.25484(18) 0.49669(12) 0.0274(6) Uani 1 1 d . . .
H62 H 0.4822 0.2146 0.5359 0.033 Uiso 1 1 calc R . .
C63 C 0.4201(2) 0.26829(18) 0.44979(12) 0.0250(6) Uani 1 1 d . . .
H63 H 0.3525 0.2382 0.4576 0.030 Uiso 1 1 calc R . .
C64 C 0.4405(2) 0.32538(17) 0.39109(12) 0.0188(5) Uani 1 1 d . . .
C65 C 0.3475(2) 0.34785(18) 0.34328(13) 0.0240(6) Uani 1 1 d . . .
H65 H 0.3868 0.3733 0.3001 0.029 Uiso 1 1 calc R . .
C66 C 0.2379(2) 0.4272(2) 0.36814(14) 0.0348(7) Uani 1 1 d . . .
H66A H 0.1956 0.4026 0.4095 0.052 Uiso 1 1 calc R . .
H66B H 0.1818 0.4453 0.3354 0.052 Uiso 1 1 calc R . .
H66C H 0.2664 0.4844 0.3754 0.052 Uiso 1 1 calc R . .
C67 C 0.3004(2) 0.2598(2) 0.33212(15) 0.0359(7) Uani 1 1 d . . .
H67A H 0.2559 0.2368 0.3732 0.054 Uiso 1 1 calc R . .
H67B H 0.3693 0.2078 0.3173 0.054 Uiso 1 1 calc R . .
H67C H 0.2459 0.2784 0.2987 0.054 Uiso 1 1 calc R . .
C68 C 0.7195(2) 0.41262(18) 0.42296(12) 0.0225(6) Uani 1 1 d . . .
H68 H 0.7352 0.4387 0.3761 0.027 Uiso 1 1 calc R . .
C69 C 0.8395(2) 0.3502(2) 0.44267(13) 0.0299(6) Uani 1 1 d . . .
H69A H 0.8277 0.3292 0.4896 0.045 Uiso 1 1 calc R . .
H69B H 0.9023 0.3885 0.4336 0.045 Uiso 1 1 calc R . .
H69C H 0.8652 0.2931 0.4174 0.045 Uiso 1 1 calc R . .
C70 C 0.6754(2) 0.4991(2) 0.46548(14) 0.0356(7) Uani 1 1 d . . .
H70A H 0.6000 0.5400 0.4521 0.053 Uiso 1 1 calc R . .
H70B H 0.7379 0.5374 0.4597 0.053 Uiso 1 1 calc R . .
H70C H 0.6604 0.4749 0.5117 0.053 Uiso 1 1 calc R . .
H4 H 0.7976(19) 0.1920(18) 0.3679(9) 0.026(7) Uiso 1 1 d D . .
H1 H 0.354(2) 0.7093(17) 0.1319(10) 0.039(8) Uiso 1 1 d 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 C1 1.764(2) . ?
Fe1 C2 1.765(3) . ?
Fe1 N1 1.865(2) . ?
Fe1 C23 1.951(2) . ?
Fe1 S1 2.2338(8) . ?
Fe2 C37 1.763(2) . ?
Fe2 C36 1.770(3) . ?
Fe2 N4 1.856(2) . ?
Fe2 C58 1.946(2) . ?
Fe2 S2 2.2361(9) . ?
S1 C8 1.732(2) . ?
S2 C43 1.729(3) . ?
O1 C1 1.148(3) . ?
O2 C2 1.153(3) . ?
O3 C36 1.150(3) . ?
O4 C37 1.161(3) . ?
N1 C3 1.366(3) . ?
N1 H1 0.886(9) . ?
N2 C23 1.351(3) . ?
N2 C17 1.445(3) . ?
N2 C21 1.472(3) . ?
N3 C23 1.356(3) . ?
N3 C24 1.436(3) . ?
N3 C22 1.485(3) . ?
N4 C38 1.365(3) . ?
N4 H4 0.889(9) . ?
N5 C58 1.346(3) . ?
N5 C52 1.442(3) . ?
N5 C56 1.480(3) . ?
N6 C58 1.349(3) . ?
N6 C59 1.439(3) . ?
N6 C57 1.475(3) . ?
C3 C8 1.403(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.368(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.537(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.510(3) . ?
C10 C11 1.530(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.400(3) . ?
C12 C17 1.404(3) . ?
C13 C14 1.375(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 C18 1.530(3) . ?
C18 C20 1.521(3) . ?
C18 C19 1.534(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.516(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C29 1.392(3) . ?
C24 C25 1.418(3) . ?
C25 C26 1.387(3) . ?
C25 C33 1.517(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.521(3) . ?
C30 C32 1.524(4) . ?
C30 C31 1.534(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.527(3) . ?
C33 C35 1.534(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 C43 1.406(3) . ?
C38 C39 1.408(3) . ?
C39 C40 1.366(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(3) . ?
C42 H42 0.9500 . ?
C44 C45 1.530(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.516(3) . ?
C45 C46 1.529(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.387(3) . ?
C47 C52 1.414(3) . ?
C48 C49 1.389(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(3) . ?
C51 C53 1.520(3) . ?
C53 C55 1.534(3) . ?
C53 C54 1.534(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.519(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 C64 1.405(3) . ?
C59 C60 1.410(3) . ?
C60 C61 1.398(3) . ?
C60 C68 1.516(3) . ?
C61 C62 1.377(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.397(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.525(3) . ?
C65 C67 1.529(3) . ?
C65 C66 1.538(3) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.534(3) . ?
C68 C70 1.538(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
C1 Fe1 C2 90.90(11) . . ?
C1 Fe1 N1 91.24(10) . . ?
C2 Fe1 N1 143.05(10) . . ?
C1 Fe1 C23 90.22(10) . . ?
C2 Fe1 C23 100.33(11) . . ?
N1 Fe1 C23 116.54(10) . . ?
C1 Fe1 S1 167.18(8) . . ?
C2 Fe1 S1 85.55(8) . . ?
N1 Fe1 S1 84.32(7) . . ?
C23 Fe1 S1 102.53(7) . . ?
C37 Fe2 C36 92.48(11) . . ?
C37 Fe2 N4 143.50(10) . . ?
C36 Fe2 N4 90.13(10) . . ?
C37 Fe2 C58 100.19(11) . . ?
C36 Fe2 C58 91.34(10) . . ?
N4 Fe2 C58 116.15(9) . . ?
C37 Fe2 S2 85.72(8) . . ?
C36 Fe2 S2 168.13(8) . . ?
N4 Fe2 S2 84.44(7) . . ?
C58 Fe2 S2 100.53(7) . . ?
C8 S1 Fe1 99.81(8) . . ?
C43 S2 Fe2 99.52(8) . . ?
C3 N1 Fe1 124.43(15) . . ?
C3 N1 H1 113.5(17) . . ?
Fe1 N1 H1 122.0(17) . . ?
C23 N2 C17 126.84(19) . . ?
C23 N2 C21 113.42(18) . . ?
C17 N2 C21 119.60(19) . . ?
C23 N3 C24 128.5(2) . . ?
C23 N3 C22 112.68(19) . . ?
C24 N3 C22 118.50(18) . . ?
C38 N4 Fe2 124.75(16) . . ?
C38 N4 H4 112.7(17) . . ?
Fe2 N4 H4 122.4(17) . . ?
C58 N5 C52 128.85(18) . . ?
C58 N5 C56 112.62(18) . . ?
C52 N5 C56 118.39(19) . . ?
C58 N6 C59 127.32(19) . . ?
C58 N6 C57 112.77(19) . . ?
C59 N6 C57 119.70(18) . . ?
O1 C1 Fe1 176.7(2) . . ?
O2 C2 Fe1 170.1(2) . . ?
N1 C3 C8 116.1(2) . . ?
N1 C3 C4 124.7(2) . . ?
C8 C3 C4 119.1(2) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 120.4(2) . . ?
C7 C8 S1 124.29(19) . . ?
C3 C8 S1 115.30(18) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 112.64(19) . . ?
C12 C10 C9 110.0(2) . . ?
C11 C10 C9 109.29(18) . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C9 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 117.7(2) . . ?
C13 C12 C10 119.2(2) . . ?
C17 C12 C10 123.0(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 117.7(2) . . ?
C15 C16 C18 119.7(2) . . ?
C17 C16 C18 122.5(2) . . ?
C16 C17 C12 122.0(2) . . ?
C16 C17 N2 119.3(2) . . ?
C12 C17 N2 118.6(2) . . ?
C20 C18 C16 113.8(2) . . ?
C20 C18 C19 109.2(2) . . ?
C16 C18 C19 109.4(2) . . ?
C20 C18 H18 108.1 . . ?
C16 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 102.57(19) . . ?
N2 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
N2 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
N3 C22 C21 102.18(18) . . ?
N3 C22 H22A 111.3 . . ?
C21 C22 H22A 111.3 . . ?
N3 C22 H22B 111.3 . . ?
C21 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
N2 C23 N3 107.07(19) . . ?
N2 C23 Fe1 124.27(16) . . ?
N3 C23 Fe1 128.10(17) . . ?
C29 C24 C25 122.1(2) . . ?
C29 C24 N3 119.5(2) . . ?
C25 C24 N3 118.3(2) . . ?
C26 C25 C24 117.1(2) . . ?
C26 C25 C33 121.3(2) . . ?
C24 C25 C33 121.6(2) . . ?
C25 C26 C27 121.8(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.1(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 118.1(2) . . ?
C24 C29 C30 123.0(2) . . ?
C28 C29 C30 118.9(2) . . ?
C29 C30 C32 110.7(2) . . ?
C29 C30 C31 111.38(19) . . ?
C32 C30 C31 110.6(2) . . ?
C29 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C34 111.9(2) . . ?
C25 C33 C35 112.8(2) . . ?
C34 C33 C35 110.0(2) . . ?
C25 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C35 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 Fe2 177.5(2) . . ?
O4 C37 Fe2 171.2(2) . . ?
N4 C38 C43 115.7(2) . . ?
N4 C38 C39 124.6(2) . . ?
C43 C38 C39 119.6(2) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 119.6(2) . . ?
C42 C43 S2 124.85(19) . . ?
C38 C43 S2 115.58(19) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 111.2(2) . . ?
C47 C45 C44 112.65(19) . . ?
C46 C45 C44 110.4(2) . . ?
C47 C45 H45 107.5 . . ?
C46 C45 H45 107.5 . . ?
C44 C45 H45 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 116.9(2) . . ?
C48 C47 C45 121.5(2) . . ?
C52 C47 C45 121.6(2) . . ?
C47 C48 C49 121.7(2) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.9(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 118.1(2) . . ?
C50 C51 C53 119.4(2) . . ?
C52 C51 C53 122.5(2) . . ?
C51 C52 C47 122.2(2) . . ?
C51 C52 N5 119.43(19) . . ?
C47 C52 N5 118.3(2) . . ?
C51 C53 C55 110.6(2) . . ?
C51 C53 C54 110.68(19) . . ?
C55 C53 C54 110.9(2) . . ?
C51 C53 H53 108.2 . . ?
C55 C53 H53 108.2 . . ?
C54 C53 H53 108.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 C57 101.69(19) . . ?
N5 C56 H56A 111.4 . . ?
C57 C56 H56A 111.4 . . ?
N5 C56 H56B 111.4 . . ?
C57 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
N6 C57 C56 102.15(18) . . ?
N6 C57 H57A 111.3 . . ?
C56 C57 H57A 111.3 . . ?
N6 C57 H57B 111.3 . . ?
C56 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
N5 C58 N6 107.41(19) . . ?
N5 C58 Fe2 128.29(16) . . ?
N6 C58 Fe2 123.76(17) . . ?
C64 C59 C60 122.3(2) . . ?
C64 C59 N6 119.3(2) . . ?
C60 C59 N6 118.4(2) . . ?
C61 C60 C59 117.4(2) . . ?
C61 C60 C68 120.0(2) . . ?
C59 C60 C68 122.4(2) . . ?
C62 C61 C60 121.0(2) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 120.8(2) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C64 121.0(2) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C59 117.4(2) . . ?
C63 C64 C65 120.0(2) . . ?
C59 C64 C65 122.4(2) . . ?
C64 C65 C67 113.9(2) . . ?
C64 C65 C66 109.9(2) . . ?
C67 C65 C66 108.4(2) . . ?
C64 C65 H65 108.2 . . ?
C67 C65 H65 108.2 . . ?
C66 C65 H65 108.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 C69 113.4(2) . . ?
C60 C68 C70 108.9(2) . . ?
C69 C68 C70 109.4(2) . . ?
C60 C68 H68 108.3 . . ?
C69 C68 H68 108.3 . . ?
C70 C68 H68 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
C1 Fe1 S1 C8 71.4(4) . . . . ?
C2 Fe1 S1 C8 145.65(12) . . . . ?
N1 Fe1 S1 C8 1.24(10) . . . . ?
C23 Fe1 S1 C8 -114.73(11) . . . . ?
C37 Fe2 S2 C43 145.79(11) . . . . ?
C36 Fe2 S2 C43 64.1(4) . . . . ?
N4 Fe2 S2 C43 0.99(10) . . . . ?
C58 Fe2 S2 C43 -114.62(11) . . . . ?
C1 Fe1 N1 C3 -170.3(2) . . . . ?
C2 Fe1 N1 C3 -77.2(3) . . . . ?
C23 Fe1 N1 C3 98.8(2) . . . . ?
S1 Fe1 N1 C3 -2.34(18) . . . . ?
C37 Fe2 N4 C38 -76.6(3) . . . . ?
C36 Fe2 N4 C38 -170.96(19) . . . . ?
C58 Fe2 N4 C38 97.49(19) . . . . ?
S2 Fe2 N4 C38 -1.53(18) . . . . ?
C2 Fe1 C1 O1 -52(4) . . . . ?
N1 Fe1 C1 O1 91(4) . . . . ?
C23 Fe1 C1 O1 -152(4) . . . . ?
S1 Fe1 C1 O1 22(4) . . . . ?
C1 Fe1 C2 O2 81.9(13) . . . . ?
N1 Fe1 C2 O2 -11.3(13) . . . . ?
C23 Fe1 C2 O2 172.3(12) . . . . ?
S1 Fe1 C2 O2 -85.7(13) . . . . ?
Fe1 N1 C3 C8 2.7(3) . . . . ?
Fe1 N1 C3 C4 -179.08(19) . . . . ?
N1 C3 C4 C5 179.1(2) . . . . ?
C8 C3 C4 C5 -2.7(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
C6 C7 C8 C3 -0.6(4) . . . . ?
C6 C7 C8 S1 -178.3(2) . . . . ?
N1 C3 C8 C7 -179.0(2) . . . . ?
C4 C3 C8 C7 2.6(4) . . . . ?
N1 C3 C8 S1 -1.2(3) . . . . ?
C4 C3 C8 S1 -179.50(18) . . . . ?
Fe1 S1 C8 C7 177.4(2) . . . . ?
Fe1 S1 C8 C3 -0.4(2) . . . . ?
C11 C10 C12 C13 52.5(3) . . . . ?
C9 C10 C12 C13 -69.7(3) . . . . ?
C11 C10 C12 C17 -130.6(2) . . . . ?
C9 C10 C12 C17 107.2(3) . . . . ?
C17 C12 C13 C14 -1.3(4) . . . . ?
C10 C12 C13 C14 175.8(2) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C14 C15 C16 C18 -173.1(2) . . . . ?
C15 C16 C17 C12 -5.0(4) . . . . ?
C18 C16 C17 C12 169.9(2) . . . . ?
C15 C16 C17 N2 178.7(2) . . . . ?
C18 C16 C17 N2 -6.3(3) . . . . ?
C13 C12 C17 C16 4.7(3) . . . . ?
C10 C12 C17 C16 -172.3(2) . . . . ?
C13 C12 C17 N2 -179.0(2) . . . . ?
C10 C12 C17 N2 4.0(3) . . . . ?
C23 N2 C17 C16 -90.0(3) . . . . ?
C21 N2 C17 C16 85.3(3) . . . . ?
C23 N2 C17 C12 93.6(3) . . . . ?
C21 N2 C17 C12 -91.1(3) . . . . ?
C15 C16 C18 C20 -45.1(3) . . . . ?
C17 C16 C18 C20 140.0(2) . . . . ?
C15 C16 C18 C19 77.3(3) . . . . ?
C17 C16 C18 C19 -97.6(3) . . . . ?
C23 N2 C21 C22 -11.2(2) . . . . ?
C17 N2 C21 C22 172.90(18) . . . . ?
C23 N3 C22 C21 -13.2(2) . . . . ?
C24 N3 C22 C21 161.23(19) . . . . ?
N2 C21 C22 N3 13.5(2) . . . . ?
C17 N2 C23 N3 178.79(19) . . . . ?
C21 N2 C23 N3 3.2(3) . . . . ?
C17 N2 C23 Fe1 -9.2(3) . . . . ?
C21 N2 C23 Fe1 175.24(15) . . . . ?
C24 N3 C23 N2 -167.0(2) . . . . ?
C22 N3 C23 N2 6.7(2) . . . . ?
C24 N3 C23 Fe1 21.4(3) . . . . ?
C22 N3 C23 Fe1 -164.86(16) . . . . ?
C1 Fe1 C23 N2 -96.0(2) . . . . ?
C2 Fe1 C23 N2 173.02(19) . . . . ?
N1 Fe1 C23 N2 -4.5(2) . . . . ?
S1 Fe1 C23 N2 85.33(18) . . . . ?
C1 Fe1 C23 N3 74.2(2) . . . . ?
C2 Fe1 C23 N3 -16.7(2) . . . . ?
N1 Fe1 C23 N3 165.73(18) . . . . ?
S1 Fe1 C23 N3 -104.41(19) . . . . ?
C23 N3 C24 C29 -111.7(3) . . . . ?
C22 N3 C24 C29 74.8(3) . . . . ?
C23 N3 C24 C25 73.1(3) . . . . ?
C22 N3 C24 C25 -100.4(2) . . . . ?
C29 C24 C25 C26 -2.3(3) . . . . ?
N3 C24 C25 C26 172.7(2) . . . . ?
C29 C24 C25 C33 176.9(2) . . . . ?
N3 C24 C25 C33 -8.1(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C33 C25 C26 C27 -179.7(2) . . . . ?
C25 C26 C27 C28 2.4(4) . . . . ?
C26 C27 C28 C29 -1.6(4) . . . . ?
C25 C24 C29 C28 3.1(4) . . . . ?
N3 C24 C29 C28 -171.9(2) . . . . ?
C25 C24 C29 C30 -174.9(2) . . . . ?
N3 C24 C29 C30 10.1(3) . . . . ?
C27 C28 C29 C24 -1.1(4) . . . . ?
C27 C28 C29 C30 177.0(2) . . . . ?
C24 C29 C30 C32 121.4(3) . . . . ?
C28 C29 C30 C32 -56.6(3) . . . . ?
C24 C29 C30 C31 -115.1(3) . . . . ?
C28 C29 C30 C31 66.9(3) . . . . ?
C26 C25 C33 C34 -93.0(3) . . . . ?
C24 C25 C33 C34 87.9(3) . . . . ?
C26 C25 C33 C35 31.7(3) . . . . ?
C24 C25 C33 C35 -147.4(2) . . . . ?
C37 Fe2 C36 O3 -84(5) . . . . ?
N4 Fe2 C36 O3 60(5) . . . . ?
C58 Fe2 C36 O3 176(100) . . . . ?
S2 Fe2 C36 O3 -3(5) . . . . ?
C36 Fe2 C37 O4 90.7(14) . . . . ?
N4 Fe2 C37 O4 -2.9(15) . . . . ?
C58 Fe2 C37 O4 -177.5(14) . . . . ?
S2 Fe2 C37 O4 -77.5(14) . . . . ?
Fe2 N4 C38 C43 1.5(3) . . . . ?
Fe2 N4 C38 C39 -179.92(17) . . . . ?
N4 C38 C39 C40 180.0(2) . . . . ?
C43 C38 C39 C40 -1.5(3) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C42 C43 C38 -0.9(4) . . . . ?
C41 C42 C43 S2 179.73(19) . . . . ?
N4 C38 C43 C42 -179.7(2) . . . . ?
C39 C38 C43 C42 1.6(3) . . . . ?
N4 C38 C43 S2 -0.3(3) . . . . ?
C39 C38 C43 S2 -178.99(17) . . . . ?
Fe2 S2 C43 C42 178.8(2) . . . . ?
Fe2 S2 C43 C38 -0.60(18) . . . . ?
C46 C45 C47 C48 -92.3(3) . . . . ?
C44 C45 C47 C48 32.2(3) . . . . ?
C46 C45 C47 C52 87.5(3) . . . . ?
C44 C45 C47 C52 -148.0(2) . . . . ?
C52 C47 C48 C49 0.0(3) . . . . ?
C45 C47 C48 C49 179.8(2) . . . . ?
C47 C48 C49 C50 2.9(4) . . . . ?
C48 C49 C50 C51 -2.0(4) . . . . ?
C49 C50 C51 C52 -1.6(4) . . . . ?
C49 C50 C51 C53 177.7(2) . . . . ?
C50 C51 C52 C47 4.5(3) . . . . ?
C53 C51 C52 C47 -174.8(2) . . . . ?
C50 C51 C52 N5 -170.9(2) . . . . ?
C53 C51 C52 N5 9.8(3) . . . . ?
C48 C47 C52 C51 -3.7(3) . . . . ?
C45 C47 C52 C51 176.5(2) . . . . ?
C48 C47 C52 N5 171.7(2) . . . . ?
C45 C47 C52 N5 -8.0(3) . . . . ?
C58 N5 C52 C51 -109.1(3) . . . . ?
C56 N5 C52 C51 75.5(3) . . . . ?
C58 N5 C52 C47 75.3(3) . . . . ?
C56 N5 C52 C47 -100.1(2) . . . . ?
C50 C51 C53 C55 68.8(3) . . . . ?
C52 C51 C53 C55 -112.0(3) . . . . ?
C50 C51 C53 C54 -54.6(3) . . . . ?
C52 C51 C53 C54 124.7(2) . . . . ?
C58 N5 C56 C57 -17.0(2) . . . . ?
C52 N5 C56 C57 159.12(19) . . . . ?
C58 N6 C57 C56 -13.8(2) . . . . ?
C59 N6 C57 C56 170.9(2) . . . . ?
N5 C56 C57 N6 17.1(2) . . . . ?
C52 N5 C58 N6 -166.7(2) . . . . ?
C56 N5 C58 N6 9.0(2) . . . . ?
C52 N5 C58 Fe2 21.6(3) . . . . ?
C56 N5 C58 Fe2 -162.71(16) . . . . ?
C59 N6 C58 N5 178.4(2) . . . . ?
C57 N6 C58 N5 3.6(2) . . . . ?
C59 N6 C58 Fe2 -9.4(3) . . . . ?
C57 N6 C58 Fe2 175.82(16) . . . . ?
C37 Fe2 C58 N5 -18.4(2) . . . . ?
C36 Fe2 C58 N5 74.4(2) . . . . ?
N4 Fe2 C58 N5 165.19(18) . . . . ?
S2 Fe2 C58 N5 -105.88(19) . . . . ?
C37 Fe2 C58 N6 171.15(18) . . . . ?
C36 Fe2 C58 N6 -96.09(19) . . . . ?
N4 Fe2 C58 N6 -5.3(2) . . . . ?
S2 Fe2 C58 N6 83.65(18) . . . . ?
C58 N6 C59 C64 -92.1(3) . . . . ?
C57 N6 C59 C64 82.4(3) . . . . ?
C58 N6 C59 C60 90.7(3) . . . . ?
C57 N6 C59 C60 -94.8(3) . . . . ?
C64 C59 C60 C61 4.5(3) . . . . ?
N6 C59 C60 C61 -178.44(19) . . . . ?
C64 C59 C60 C68 -171.1(2) . . . . ?
N6 C59 C60 C68 6.0(3) . . . . ?
C59 C60 C61 C62 -1.5(3) . . . . ?
C68 C60 C61 C62 174.2(2) . . . . ?
C60 C61 C62 C63 -1.3(4) . . . . ?
C61 C62 C63 C64 1.3(4) . . . . ?
C62 C63 C64 C59 1.5(3) . . . . ?
C62 C63 C64 C65 -173.6(2) . . . . ?
C60 C59 C64 C63 -4.5(3) . . . . ?
N6 C59 C64 C63 178.5(2) . . . . ?
C60 C59 C64 C65 170.5(2) . . . . ?
N6 C59 C64 C65 -6.5(3) . . . . ?
C63 C64 C65 C67 -44.8(3) . . . . ?
C59 C64 C65 C67 140.4(2) . . . . ?
C63 C64 C65 C66 77.1(3) . . . . ?
C59 C64 C65 C66 -97.8(3) . . . . ?
C61 C60 C68 C69 48.6(3) . . . . ?
C59 C60 C68 C69 -136.0(2) . . . . ?
C61 C60 C68 C70 -73.5(3) . . . . ?
C59 C60 C68 C70 102.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.97
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_r141110f1
_database_code_depnum_ccdc_archive 'CCDC 1429935'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H13 Fe N3 O2 S'
_chemical_formula_weight         331.17

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6045(15)
_cell_length_b                   8.7041(17)
_cell_length_c                   22.191(4)
_cell_angle_alpha                89.29(3)
_cell_angle_beta                 87.47(3)
_cell_angle_gamma                71.63(3)
_cell_volume                     1392.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4668
_cell_measurement_theta_min      1.8372
_cell_measurement_theta_max      28.0107

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7901
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13686
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         28.08
_reflns_number_total             6476
_reflns_number_gt                4066
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)²+2.9590P] 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         6476
_refine_ls_number_parameters     373
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26213(9) 0.13475(8) 0.10329(3) 0.01446(17) Uani 1 1 d . . .
Fe2 Fe 0.30273(10) 0.64779(8) 0.39545(3) 0.01434(17) Uani 1 1 d . . .
S1 S 0.26487(16) -0.05766(14) 0.17059(5) 0.0163(2) Uani 1 1 d . . .
S2 S 0.32705(16) 0.45816(14) 0.32651(5) 0.0168(2) Uani 1 1 d . . .
O1 O -0.1367(5) 0.2894(4) 0.12484(16) 0.0295(8) Uani 1 1 d . . .
O2 O 0.2200(5) -0.0474(4) 0.00002(15) 0.0275(8) Uani 1 1 d . . .
O3 O 0.2135(5) 0.4676(4) 0.49613(15) 0.0255(8) Uani 1 1 d . . .
O4 O -0.0861(5) 0.8029(5) 0.36736(17) 0.0324(9) Uani 1 1 d . . .
N1 N 0.5127(6) 0.0829(5) 0.11794(17) 0.0163(8) Uani 1 1 d D . .
N2 N 0.2950(6) 0.4610(5) 0.10450(17) 0.0200(9) Uani 1 1 d . . .
N3 N 0.2626(6) 0.4049(5) 0.01343(16) 0.0172(8) Uani 1 1 d . . .
N4 N 0.5597(6) 0.5888(5) 0.38499(17) 0.0167(8) Uani 1 1 d D . .
N5 N 0.3401(6) 0.9731(4) 0.39808(17) 0.0168(8) Uani 1 1 d . . .
N6 N 0.2650(6) 0.9172(4) 0.48765(16) 0.0165(8) Uani 1 1 d . . .
C1 C 0.0190(7) 0.2281(6) 0.1172(2) 0.0199(10) Uani 1 1 d . . .
C2 C 0.2345(7) 0.0328(6) 0.0398(2) 0.0171(9) Uani 1 1 d . . .
C3 C 0.5004(6) -0.1324(5) 0.18132(19) 0.0147(9) Uani 1 1 d . . .
C4 C 0.5864(7) -0.2696(6) 0.2161(2) 0.0188(10) Uani 1 1 d . . .
H4A H 0.5141 -0.3290 0.2352 0.023 Uiso 1 1 calc R . .
C5 C 0.7738(7) -0.3174(6) 0.2223(2) 0.0199(10) Uani 1 1 d . . .
H5 H 0.8320 -0.4110 0.2453 0.024 Uiso 1 1 calc R . .
C6 C 0.8800(7) -0.2294(6) 0.1949(2) 0.0249(11) Uani 1 1 d . . .
H6 H 1.0095 -0.2613 0.2009 0.030 Uiso 1 1 calc R . .
C7 C 0.8003(7) -0.0962(5) 0.1591(2) 0.0197(10) Uani 1 1 d . . .
H7 H 0.8747 -0.0393 0.1395 0.024 Uiso 1 1 calc R . .
C8 C 0.6070(6) -0.0463(5) 0.15219(19) 0.0144(9) Uani 1 1 d . . .
C9 C 0.3179(9) 0.4471(6) 0.1697(2) 0.0297(13) Uani 1 1 d . . .
H9A H 0.3069 0.5535 0.1865 0.045 Uiso 1 1 calc R . .
H9B H 0.4404 0.3712 0.1778 0.045 Uiso 1 1 calc R . .
H9C H 0.2216 0.4072 0.1886 0.045 Uiso 1 1 calc R . .
C10 C 0.2896(7) 0.5950(6) 0.0718(2) 0.0198(10) Uani 1 1 d . . .
H10 H 0.2970 0.6944 0.0869 0.024 Uiso 1 1 calc R . .
C11 C 0.2718(7) 0.5601(6) 0.0139(2) 0.0198(10) Uani 1 1 d . . .
H11 H 0.2666 0.6290 -0.0200 0.024 Uiso 1 1 calc R . .
C12 C 0.2752(6) 0.3408(5) 0.06951(19) 0.0151(9) Uani 1 1 d . . .
C13 C 0.2449(8) 0.3211(6) -0.0418(2) 0.0231(11) Uani 1 1 d . . .
H13A H 0.3492 0.2207 -0.0463 0.035 Uiso 1 1 calc R . .
H13B H 0.2454 0.3911 -0.0767 0.035 Uiso 1 1 calc R . .
H13C H 0.1282 0.2954 -0.0393 0.035 Uiso 1 1 calc R . .
C14 C 0.2472(7) 0.5465(6) 0.4579(2) 0.0185(10) Uani 1 1 d . . .
C15 C 0.0683(7) 0.7431(6) 0.3774(2) 0.0208(10) Uani 1 1 d . . .
C16 C 0.5652(6) 0.3784(5) 0.31862(19) 0.0140(9) Uani 1 1 d . . .
C17 C 0.6625(7) 0.2434(5) 0.2830(2) 0.0203(10) Uani 1 1 d . . .
H17 H 0.5963 0.1875 0.2614 0.024 Uiso 1 1 calc R . .
C18 C 0.8523(7) 0.1922(6) 0.2794(2) 0.0223(11) Uani 1 1 d . . .
H18 H 0.9171 0.1024 0.2545 0.027 Uiso 1 1 calc R . .
C19 C 0.9515(7) 0.2714(6) 0.3122(2) 0.0255(11) Uani 1 1 d . . .
H19 H 1.0832 0.2342 0.3097 0.031 Uiso 1 1 calc R . .
C20 C 0.8598(7) 0.4032(6) 0.3483(2) 0.0195(10) Uani 1 1 d . . .
H20 H 0.9281 0.4556 0.3707 0.023 Uiso 1 1 calc R . .
C21 C 0.6672(7) 0.4587(5) 0.35155(19) 0.0166(9) Uani 1 1 d . . .
C22 C 0.3978(8) 0.9608(6) 0.3340(2) 0.0270(12) Uani 1 1 d . . .
H22A H 0.5230 0.8836 0.3288 0.040 Uiso 1 1 calc R . .
H22B H 0.3976 1.0673 0.3191 0.040 Uiso 1 1 calc R . .
H22C H 0.3114 0.9234 0.3113 0.040 Uiso 1 1 calc R . .
C23 C 0.3205(7) 1.1079(6) 0.4329(2) 0.0211(10) Uani 1 1 d . . .
H23 H 0.3367 1.2069 0.4195 0.025 Uiso 1 1 calc R . .
C24 C 0.2744(7) 1.0731(5) 0.4892(2) 0.0196(10) Uani 1 1 d . . .
H24 H 0.2525 1.1420 0.5234 0.023 Uiso 1 1 calc R . .
C25 C 0.3049(6) 0.8527(5) 0.43121(19) 0.0133(9) Uani 1 1 d . . .
C26 C 0.2263(8) 0.8311(6) 0.5414(2) 0.0245(11) Uani 1 1 d . . .
H26A H 0.1103 0.8067 0.5369 0.037 Uiso 1 1 calc R . .
H26B H 0.2147 0.8993 0.5771 0.037 Uiso 1 1 calc R . .
H26C H 0.3282 0.7300 0.5461 0.037 Uiso 1 1 calc R . .
H1 H 0.594(5) 0.127(6) 0.101(2) 0.022(14) Uiso 1 1 d D . .
H4 H 0.628(6) 0.631(6) 0.4080(19) 0.019(13) Uiso 1 1 d 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 C2 1.731(5) . ?
Fe1 C1 1.784(5) . ?
Fe1 N1 1.857(4) . ?
Fe1 C12 1.965(4) . ?
Fe1 S1 2.2258(14) . ?
Fe2 C14 1.740(5) . ?
Fe2 C15 1.775(5) . ?
Fe2 N4 1.862(4) . ?
Fe2 C25 1.966(4) . ?
Fe2 S2 2.2234(14) . ?
S1 C3 1.729(5) . ?
S2 C16 1.725(5) . ?
O1 C1 1.141(6) . ?
O2 C2 1.161(6) . ?
O3 C14 1.155(6) . ?
O4 C15 1.155(6) . ?
N1 C8 1.370(6) . ?
N1 H1 0.899(10) . ?
N2 C10 1.356(6) . ?
N2 C12 1.360(6) . ?
N2 C9 1.465(6) . ?
N3 C12 1.352(5) . ?
N3 C11 1.375(6) . ?
N3 C13 1.467(6) . ?
N4 C21 1.373(6) . ?
N4 H4 0.901(10) . ?
N5 C25 1.361(5) . ?
N5 C23 1.377(6) . ?
N5 C22 1.464(6) . ?
N6 C25 1.361(5) . ?
N6 C24 1.382(6) . ?
N6 C26 1.468(5) . ?
C3 C8 1.400(6) . ?
C3 C4 1.406(6) . ?
C4 C5 1.366(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(6) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.348(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 C17 1.406(6) . ?
C16 C21 1.424(6) . ?
C17 C18 1.368(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(7) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.340(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 93.9(2) . . ?
C2 Fe1 N1 109.6(2) . . ?
C1 Fe1 N1 156.43(19) . . ?
C2 Fe1 C12 102.30(19) . . ?
C1 Fe1 C12 88.6(2) . . ?
N1 Fe1 C12 87.66(18) . . ?
C2 Fe1 S1 97.77(15) . . ?
C1 Fe1 S1 91.00(15) . . ?
N1 Fe1 S1 84.69(12) . . ?
C12 Fe1 S1 159.91(13) . . ?
C14 Fe2 C15 94.3(2) . . ?
C14 Fe2 N4 108.9(2) . . ?
C15 Fe2 N4 156.6(2) . . ?
C14 Fe2 C25 102.04(19) . . ?
C15 Fe2 C25 88.8(2) . . ?
N4 Fe2 C25 88.66(18) . . ?
C14 Fe2 S2 98.11(15) . . ?
C15 Fe2 S2 90.02(15) . . ?
N4 Fe2 S2 84.48(12) . . ?
C25 Fe2 S2 159.85(13) . . ?
C3 S1 Fe1 99.50(15) . . ?
C16 S2 Fe2 99.89(16) . . ?
C8 N1 Fe1 123.6(3) . . ?
C8 N1 H1 109(3) . . ?
Fe1 N1 H1 127(3) . . ?
C10 N2 C12 111.9(4) . . ?
C10 N2 C9 124.3(4) . . ?
C12 N2 C9 123.8(4) . . ?
C12 N3 C11 111.5(4) . . ?
C12 N3 C13 125.3(4) . . ?
C11 N3 C13 123.2(4) . . ?
C21 N4 Fe2 124.7(3) . . ?
C21 N4 H4 112(3) . . ?
Fe2 N4 H4 122(3) . . ?
C25 N5 C23 111.5(4) . . ?
C25 N5 C22 124.8(4) . . ?
C23 N5 C22 123.7(4) . . ?
C25 N6 C24 111.5(4) . . ?
C25 N6 C26 125.0(4) . . ?
C24 N6 C26 123.4(4) . . ?
O1 C1 Fe1 178.4(4) . . ?
O2 C2 Fe1 174.3(4) . . ?
C8 C3 C4 120.1(4) . . ?
C8 C3 S1 115.2(3) . . ?
C4 C3 S1 124.7(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C8 C3 116.3(4) . . ?
N1 C8 C7 124.2(4) . . ?
C3 C8 C7 119.5(4) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N2 106.8(4) . . ?
C11 C10 H10 126.6 . . ?
N2 C10 H10 126.6 . . ?
C10 C11 N3 106.4(4) . . ?
C10 C11 H11 126.8 . . ?
N3 C11 H11 126.8 . . ?
N3 C12 N2 103.3(4) . . ?
N3 C12 Fe1 134.2(3) . . ?
N2 C12 Fe1 122.4(3) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 Fe2 174.1(4) . . ?
O4 C15 Fe2 177.7(5) . . ?
C17 C16 C21 119.0(4) . . ?
C17 C16 S2 125.3(4) . . ?
C21 C16 S2 115.7(3) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N4 C21 C20 125.4(4) . . ?
N4 C21 C16 114.5(4) . . ?
C20 C21 C16 120.0(4) . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N5 107.0(4) . . ?
C24 C23 H23 126.5 . . ?
N5 C23 H23 126.5 . . ?
C23 C24 N6 106.5(4) . . ?
C23 C24 H24 126.7 . . ?
N6 C24 H24 126.7 . . ?
N5 C25 N6 103.5(4) . . ?
N5 C25 Fe2 122.8(3) . . ?
N6 C25 Fe2 133.6(3) . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C2 Fe1 S1 C3 102.5(2) . . . . ?
C1 Fe1 S1 C3 -163.4(2) . . . . ?
N1 Fe1 S1 C3 -6.66(19) . . . . ?
C12 Fe1 S1 C3 -74.7(4) . . . . ?
C14 Fe2 S2 C16 -102.4(2) . . . . ?
C15 Fe2 S2 C16 163.2(2) . . . . ?
N4 Fe2 S2 C16 5.97(19) . . . . ?
C25 Fe2 S2 C16 76.6(4) . . . . ?
C2 Fe1 N1 C8 -88.5(4) . . . . ?
C1 Fe1 N1 C8 88.2(6) . . . . ?
C12 Fe1 N1 C8 169.3(4) . . . . ?
S1 Fe1 N1 C8 7.9(3) . . . . ?
C14 Fe2 N4 C21 88.7(4) . . . . ?
C15 Fe2 N4 C21 -85.2(6) . . . . ?
C25 Fe2 N4 C21 -169.0(4) . . . . ?
S2 Fe2 N4 C21 -8.0(3) . . . . ?
C2 Fe1 C1 O1 -58(17) . . . . ?
N1 Fe1 C1 O1 125(17) . . . . ?
C12 Fe1 C1 O1 44(17) . . . . ?
S1 Fe1 C1 O1 -156(17) . . . . ?
C1 Fe1 C2 O2 -106(4) . . . . ?
N1 Fe1 C2 O2 72(4) . . . . ?
C12 Fe1 C2 O2 164(4) . . . . ?
S1 Fe1 C2 O2 -15(4) . . . . ?
Fe1 S1 C3 C8 6.1(3) . . . . ?
Fe1 S1 C3 C4 -173.7(4) . . . . ?
C8 C3 C4 C5 1.1(7) . . . . ?
S1 C3 C4 C5 -179.2(4) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C4 C5 C6 C7 -2.6(7) . . . . ?
C5 C6 C7 C8 2.2(7) . . . . ?
Fe1 N1 C8 C3 -5.8(5) . . . . ?
Fe1 N1 C8 C7 173.8(3) . . . . ?
C4 C3 C8 N1 178.2(4) . . . . ?
S1 C3 C8 N1 -1.5(5) . . . . ?
C4 C3 C8 C7 -1.4(6) . . . . ?
S1 C3 C8 C7 178.9(3) . . . . ?
C6 C7 C8 N1 -179.8(4) . . . . ?
C6 C7 C8 C3 -0.2(7) . . . . ?
C12 N2 C10 C11 -2.0(6) . . . . ?
C9 N2 C10 C11 178.5(5) . . . . ?
N2 C10 C11 N3 1.3(6) . . . . ?
C12 N3 C11 C10 -0.3(6) . . . . ?
C13 N3 C11 C10 -179.3(4) . . . . ?
C11 N3 C12 N2 -0.8(5) . . . . ?
C13 N3 C12 N2 178.1(4) . . . . ?
C11 N3 C12 Fe1 176.9(4) . . . . ?
C13 N3 C12 Fe1 -4.1(8) . . . . ?
C10 N2 C12 N3 1.7(5) . . . . ?
C9 N2 C12 N3 -178.8(4) . . . . ?
C10 N2 C12 Fe1 -176.4(3) . . . . ?
C9 N2 C12 Fe1 3.2(7) . . . . ?
C2 Fe1 C12 N3 1.9(5) . . . . ?
C1 Fe1 C12 N3 -91.9(5) . . . . ?
N1 Fe1 C12 N3 111.4(5) . . . . ?
S1 Fe1 C12 N3 179.0(3) . . . . ?
C2 Fe1 C12 N2 179.2(4) . . . . ?
C1 Fe1 C12 N2 85.5(4) . . . . ?
N1 Fe1 C12 N2 -71.2(4) . . . . ?
S1 Fe1 C12 N2 -3.6(7) . . . . ?
C15 Fe2 C14 O3 99(4) . . . . ?
N4 Fe2 C14 O3 -79(4) . . . . ?
C25 Fe2 C14 O3 -172(4) . . . . ?
S2 Fe2 C14 O3 8(4) . . . . ?
C14 Fe2 C15 O4 3(11) . . . . ?
N4 Fe2 C15 O4 177(100) . . . . ?
C25 Fe2 C15 O4 -99(11) . . . . ?
S2 Fe2 C15 O4 101(11) . . . . ?
Fe2 S2 C16 C17 175.2(4) . . . . ?
Fe2 S2 C16 C21 -4.7(3) . . . . ?
C21 C16 C17 C18 -1.1(7) . . . . ?
S2 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C17 C18 C19 C20 -0.6(7) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
Fe2 N4 C21 C20 -173.0(3) . . . . ?
Fe2 N4 C21 C16 6.8(5) . . . . ?
C19 C20 C21 N4 -179.3(4) . . . . ?
C19 C20 C21 C16 1.0(7) . . . . ?
C17 C16 C21 N4 -179.9(4) . . . . ?
S2 C16 C21 N4 0.0(5) . . . . ?
C17 C16 C21 C20 -0.1(6) . . . . ?
S2 C16 C21 C20 179.8(3) . . . . ?
C25 N5 C23 C24 0.8(6) . . . . ?
C22 N5 C23 C24 -177.3(5) . . . . ?
N5 C23 C24 N6 -0.5(6) . . . . ?
C25 N6 C24 C23 0.2(6) . . . . ?
C26 N6 C24 C23 177.1(5) . . . . ?
C23 N5 C25 N6 -0.6(5) . . . . ?
C22 N5 C25 N6 177.4(4) . . . . ?
C23 N5 C25 Fe2 175.7(3) . . . . ?
C22 N5 C25 Fe2 -6.2(7) . . . . ?
C24 N6 C25 N5 0.3(5) . . . . ?
C26 N6 C25 N5 -176.6(4) . . . . ?
C24 N6 C25 Fe2 -175.5(4) . . . . ?
C26 N6 C25 Fe2 7.6(7) . . . . ?
C14 Fe2 C25 N5 -179.0(4) . . . . ?
C15 Fe2 C25 N5 -84.9(4) . . . . ?
N4 Fe2 C25 N5 71.9(4) . . . . ?
S2 Fe2 C25 N5 2.0(7) . . . . ?
C14 Fe2 C25 N6 -3.9(5) . . . . ?
C15 Fe2 C25 N6 90.2(5) . . . . ?
N4 Fe2 C25 N6 -113.0(5) . . . . ?
S2 Fe2 C25 N6 177.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O3 0.901(10) 2.50(4) 3.164(5) 131(4) 2_666
N1 H1 O2 0.899(10) 2.57(4) 3.199(5) 127(4) 2_655

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.117
