# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_Fe(LN3O2)(H2O)(MQ)
_database_code_depnum_ccdc_archive 'CCDC 1403677'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            C43H55FN9O11S2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H55 Fe N9 O11 S2'
_chemical_formula_weight         993.93

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                   8.5081(18)
_cell_length_b                   11.345(2)
_cell_length_c                   24.713(5)
_cell_angle_alpha                76.947(3)
_cell_angle_beta                 87.749(3)
_cell_angle_gamma                85.552(3)
_cell_volume                     2316.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6779
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20160
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.54
_reflns_number_total             10524
_reflns_number_gt                8400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0941P)²+5.0967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10524
_refine_ls_number_parameters     614
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.021
_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 0.26990(7) 0.82880(5) 0.13170(2) 0.02312(17) Uani 1 1 d . . .
S1 S 1.19956(12) 0.45700(9) 0.87060(4) 0.0268(2) Uani 1 1 d . . .
S2 S 1.28298(12) 0.03420(9) 0.76761(4) 0.0265(2) Uani 1 1 d . . .
O1 O 0.2715(4) 0.9378(3) 0.19801(14) 0.0405(8) Uani 1 1 d . . .
O2 O 0.2502(4) 0.7008(3) 0.21666(12) 0.0351(7) Uani 1 1 d . . .
O3 O 0.0176(4) 0.8358(3) 0.13126(14) 0.0342(7) Uani 1 1 d D . .
H3A H -0.0174 0.7758 0.1215 0.041 Uiso 1 1 d R . .
H3B H -0.0496 0.8627 0.1567 0.041 Uiso 1 1 d RD . .
O4 O 0.5184(4) 0.8192(3) 0.14032(14) 0.0348(7) Uani 1 1 d . . .
H4A H 0.5518 0.8254 0.1710 0.042 Uiso 1 1 d R . .
H4B H 0.5634 0.7526 0.1364 0.042 Uiso 1 1 d R . .
O5 O 0.4723(5) 0.7026(3) 0.84423(18) 0.0541(10) Uani 1 1 d . . .
H5D H 0.4428 0.7701 0.8231 0.065 Uiso 1 1 d R . .
H5E H 0.3909 0.6661 0.8572 0.065 Uiso 1 1 d R . .
O6 O 1.1586(5) 0.0225(5) 0.80921(15) 0.0600(12) Uani 1 1 d . . .
O7 O 1.3635(5) 0.1451(4) 0.7640(2) 0.0654(12) Uani 1 1 d . . .
O8 O 1.3907(5) -0.0704(4) 0.77282(16) 0.0573(11) Uani 1 1 d . . .
O9 O 1.0906(4) 0.3676(3) 0.89740(15) 0.0445(8) Uani 1 1 d . . .
O10 O 1.1926(5) 0.5615(4) 0.89413(16) 0.0530(10) Uani 1 1 d . . .
O11 O 1.3563(4) 0.4031(4) 0.86461(16) 0.0468(9) Uani 1 1 d . . .
N1 N 0.2711(5) 0.8407(3) 0.04428(15) 0.0314(8) Uani 1 1 d . . .
N2 N 0.2839(4) 0.6448(3) 0.11933(15) 0.0280(7) Uani 1 1 d . . .
N3 N 0.2720(5) 1.0227(3) 0.08936(17) 0.0368(9) Uani 1 1 d . . .
N4 N 0.8885(4) 0.6174(3) 0.65145(15) 0.0282(7) Uani 1 1 d . . .
N5 N 0.8972(4) 0.5416(3) 0.62094(15) 0.0292(7) Uani 1 1 d . . .
N6 N 0.5551(4) 0.6466(3) 0.42561(15) 0.0292(7) Uani 1 1 d . . .
N7 N 0.9582(7) 0.1575(5) 0.5508(3) 0.0252(14) Uani 0.656(15) 1 d PDU A 1
N8 N 0.8827(8) 0.0771(7) 0.5402(3) 0.0252(14) Uani 0.656(15) 1 d PDU A 1
N7' N 0.9192(11) 0.1423(9) 0.5241(5) 0.013(3) Uani 0.344(15) 1 d P A 2
N8' N 0.9082(11) 0.0519(10) 0.5660(5) 0.016(3) Uani 0.344(15) 1 d P A 2
N9 N 0.5344(4) 0.1959(3) 0.34355(14) 0.0297(8) Uani 1 1 d . . .
C1 C 0.2412(10) 0.8547(7) -0.0667(2) 0.071(2) Uani 1 1 d . . .
H1 H 0.2306 0.8592 -0.1045 0.086 Uiso 1 1 calc R . .
C2 C 0.2455(8) 0.7432(6) -0.0298(2) 0.0584(16) Uani 1 1 d . . .
H2 H 0.2368 0.6725 -0.0423 0.070 Uiso 1 1 calc R . .
C3 C 0.2632(6) 0.7388(5) 0.0260(2) 0.0384(10) Uani 1 1 d . . .
C4 C 0.2720(5) 0.6266(4) 0.0715(2) 0.0371(10) Uani 1 1 d . . .
C5 C 0.2640(8) 0.5048(5) 0.0584(3) 0.0568(15) Uani 1 1 d . . .
H5A H 0.2998 0.4427 0.0895 0.085 Uiso 1 1 calc R . .
H5B H 0.3299 0.5000 0.0264 0.085 Uiso 1 1 calc R . .
H5C H 0.1571 0.4935 0.0508 0.085 Uiso 1 1 calc R . .
C6 C 0.2860(6) 0.5438(4) 0.1687(2) 0.0402(12) Uani 1 1 d . . .
H6A H 0.3588 0.4780 0.1623 0.048 Uiso 1 1 calc R . .
H6B H 0.1818 0.5137 0.1757 0.048 Uiso 1 1 calc R . .
C7 C 0.3354(5) 0.5864(5) 0.2177(2) 0.0408(12) Uani 1 1 d . . .
H7A H 0.3112 0.5284 0.2517 0.049 Uiso 1 1 calc R . .
H7B H 0.4480 0.5956 0.2157 0.049 Uiso 1 1 calc R . .
C8 C 0.2852(6) 0.7513(6) 0.26265(19) 0.0473(14) Uani 1 1 d . . .
H8A H 0.3983 0.7507 0.2663 0.057 Uiso 1 1 calc R . .
H8B H 0.2413 0.7044 0.2969 0.057 Uiso 1 1 calc R . .
C9 C 0.2128(6) 0.8788(6) 0.2511(2) 0.0499(14) Uani 1 1 d . . .
H9A H 0.0987 0.8792 0.2509 0.060 Uiso 1 1 calc R . .
H9B H 0.2417 0.9199 0.2792 0.060 Uiso 1 1 calc R . .
C10 C 0.2143(7) 1.0627(5) 0.1802(3) 0.0545(15) Uani 1 1 d . . .
H10A H 0.2433 1.1091 0.2063 0.065 Uiso 1 1 calc R . .
H10B H 0.1003 1.0693 0.1776 0.065 Uiso 1 1 calc R . .
C11 C 0.2901(8) 1.1095(5) 0.1236(3) 0.0520(14) Uani 1 1 d . . .
H11A H 0.2397 1.1879 0.1063 0.062 Uiso 1 1 calc R . .
H11B H 0.4010 1.1191 0.1276 0.062 Uiso 1 1 calc R . .
C12 C 0.2780(6) 1.0516(4) 0.0360(2) 0.0411(11) Uani 1 1 d . . .
C13 C 0.2973(9) 1.1768(5) 0.0008(3) 0.0637(17) Uani 1 1 d . . .
H13A H 0.1953 1.2163 -0.0093 0.096 Uiso 1 1 calc R . .
H13B H 0.3577 1.1707 -0.0322 0.096 Uiso 1 1 calc R . .
H13C H 0.3510 1.2231 0.0214 0.096 Uiso 1 1 calc R . .
C14 C 0.2661(6) 0.9486(5) 0.0087(2) 0.0396(11) Uani 1 1 d . . .
C15 C 0.2523(8) 0.9594(6) -0.0481(2) 0.0575(16) Uani 1 1 d . . .
H15 H 0.2506 1.0348 -0.0727 0.069 Uiso 1 1 calc R . .
C16 C 1.1902(4) 0.0569(4) 0.70296(15) 0.0236(8) Uani 1 1 d U A .
C17 C 1.1161(5) -0.0374(5) 0.6902(2) 0.0347(10) Uani 1 1 d U . .
H17 H 1.1210 -0.1142 0.7137 0.042 Uiso 1 1 calc R . .
C18 C 1.0330(6) -0.0129(7) 0.6402(3) 0.0610(17) Uani 1 1 d U A .
H18 H 0.9813 -0.0739 0.6304 0.073 Uiso 1 1 calc R . .
C19 C 1.0282(7) 0.1033(8) 0.6054(2) 0.069(2) Uani 1 1 d DU . .
C20 C 1.1036(7) 0.1921(7) 0.6192(2) 0.0629(19) Uani 1 1 d U A .
H20 H 1.0999 0.2689 0.5958 0.075 Uiso 1 1 calc R . .
C21 C 1.1849(6) 0.1698(5) 0.6670(2) 0.0411(12) Uani 1 1 d U . .
H21 H 1.2379 0.2315 0.6757 0.049 Uiso 1 1 calc R A .
C22 C 0.8108(5) 0.1248(5) 0.48493(18) 0.0346(10) Uani 1 1 d DU . .
C23 C 0.7074(5) 0.0421(4) 0.47716(17) 0.0315(9) Uani 1 1 d . A .
H23 H 0.6997 -0.0300 0.5037 0.038 Uiso 1 1 calc R . .
C24 C 0.6156(5) 0.0650(4) 0.43073(17) 0.0265(8) Uani 1 1 d . . .
H24 H 0.5451 0.0090 0.4268 0.032 Uiso 1 1 calc R A .
C25 C 0.6270(4) 0.1717(4) 0.38912(15) 0.0218(7) Uani 1 1 d . A .
C26 C 0.7377(5) 0.2536(4) 0.39643(18) 0.0283(8) Uani 1 1 d . . .
H26 H 0.7501 0.3242 0.3694 0.034 Uiso 1 1 calc R A .
C27 C 0.8271(5) 0.2289(4) 0.4436(2) 0.0352(10) Uani 1 1 d . A .
H27 H 0.8998 0.2832 0.4478 0.042 Uiso 1 1 calc R . .
C28 C 0.4217(6) 0.1099(5) 0.3372(2) 0.0411(11) Uani 1 1 d . . .
H28A H 0.4771 0.0337 0.3354 0.062 Uiso 1 1 calc R . .
H28B H 0.3649 0.1409 0.3035 0.062 Uiso 1 1 calc R . .
H28C H 0.3491 0.0983 0.3683 0.062 Uiso 1 1 calc R . .
C29 C 0.5459(7) 0.3060(5) 0.3014(2) 0.0466(13) Uani 1 1 d . . .
H29A H 0.5157 0.3746 0.3171 0.070 Uiso 1 1 calc R . .
H29B H 0.4772 0.3055 0.2716 0.070 Uiso 1 1 calc R . .
H29C H 0.6526 0.3112 0.2874 0.070 Uiso 1 1 calc R . .
C30 C 1.1275(5) 0.5097(4) 0.80242(17) 0.0261(8) Uani 1 1 d . . .
C31 C 1.1333(5) 0.4298(4) 0.76655(18) 0.0275(8) Uani 1 1 d . . .
H31 H 1.1873 0.3540 0.7768 0.033 Uiso 1 1 calc R . .
C32 C 1.0599(5) 0.4631(4) 0.71650(17) 0.0286(9) Uani 1 1 d . . .
H32 H 1.0651 0.4099 0.6927 0.034 Uiso 1 1 calc R . .
C33 C 0.9768(5) 0.5769(4) 0.70079(17) 0.0270(8) Uani 1 1 d . . .
C34 C 0.9754(5) 0.6575(4) 0.73608(19) 0.0302(9) Uani 1 1 d . . .
H34 H 0.9234 0.7341 0.7257 0.036 Uiso 1 1 calc R . .
C35 C 1.0509(5) 0.6241(4) 0.78644(19) 0.0301(9) Uani 1 1 d . . .
H35 H 1.0503 0.6785 0.8096 0.036 Uiso 1 1 calc R . .
C36 C 0.8104(5) 0.5756(4) 0.57217(17) 0.0260(8) Uani 1 1 d . . .
C37 C 0.8186(5) 0.4937(4) 0.53796(19) 0.0311(9) Uani 1 1 d . . .
H37 H 0.8820 0.4220 0.5479 0.037 Uiso 1 1 calc R . .
C38 C 0.7354(5) 0.5158(4) 0.48976(18) 0.0289(9) Uani 1 1 d . . .
H38 H 0.7443 0.4594 0.4675 0.035 Uiso 1 1 calc R . .
C39 C 0.6358(5) 0.6237(3) 0.47342(17) 0.0248(8) Uani 1 1 d . . .
C40 C 0.6275(5) 0.7057(4) 0.50906(17) 0.0288(9) Uani 1 1 d . . .
H40 H 0.5626 0.7768 0.4999 0.035 Uiso 1 1 calc R . .
C41 C 0.7125(5) 0.6832(4) 0.55669(17) 0.0286(9) Uani 1 1 d . . .
H41 H 0.7056 0.7395 0.5790 0.034 Uiso 1 1 calc R . .
C42 C 0.4403(6) 0.7494(4) 0.4112(2) 0.0385(11) Uani 1 1 d . . .
H42A H 0.3574 0.7423 0.4390 0.058 Uiso 1 1 calc R . .
H42B H 0.3969 0.7508 0.3758 0.058 Uiso 1 1 calc R . .
H42C H 0.4908 0.8231 0.4093 0.058 Uiso 1 1 calc R . .
C43 C 0.5702(6) 0.5616(4) 0.38950(18) 0.0330(9) Uani 1 1 d . . .
H43A H 0.6794 0.5475 0.3799 0.049 Uiso 1 1 calc R . .
H43B H 0.5122 0.5947 0.3563 0.049 Uiso 1 1 calc R . .
H43C H 0.5289 0.4865 0.4084 0.049 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 O4 2.125(3) . ?
Fe1 N1 2.134(4) . ?
Fe1 O3 2.142(3) . ?
Fe1 N2 2.171(4) . ?
Fe1 N3 2.214(4) . ?
Fe1 O1 2.266(3) . ?
Fe1 O2 2.276(3) . ?
S1 O10 1.430(4) . ?
S1 O11 1.440(4) . ?
S1 O9 1.457(4) . ?
S1 C30 1.772(4) . ?
S2 O8 1.427(4) . ?
S2 O6 1.439(4) . ?
S2 O7 1.463(4) . ?
S2 C16 1.768(4) . ?
O1 C9 1.421(7) . ?
O1 C10 1.438(7) . ?
O2 C8 1.434(6) . ?
O2 C7 1.432(6) . ?
N1 C14 1.335(6) . ?
N1 C3 1.340(6) . ?
N2 C4 1.254(6) . ?
N2 C6 1.473(6) . ?
N3 C12 1.285(6) . ?
N3 C11 1.456(6) . ?
N4 N5 1.262(5) . ?
N4 C33 1.424(6) . ?
N5 C36 1.401(5) . ?
N6 C39 1.354(6) . ?
N6 C43 1.449(5) . ?
N6 C42 1.451(5) . ?
N7 N8 1.235(11) . ?
N7 C19 1.479(7) . ?
N8 C22 1.487(8) . ?
N7' N8' 1.289(17) . ?
N7' C22 1.418(13) . ?
N8' C19 1.660(13) . ?
N9 C25 1.364(5) . ?
N9 C29 1.441(6) . ?
N9 C28 1.457(6) . ?
C1 C2 1.382(10) . ?
C1 C15 1.379(10) . ?
C2 C3 1.384(7) . ?
C3 C4 1.495(7) . ?
C4 C5 1.497(7) . ?
C6 C7 1.487(8) . ?
C8 C9 1.497(9) . ?
C10 C11 1.516(9) . ?
C12 C14 1.487(8) . ?
C12 C13 1.505(7) . ?
C14 C15 1.389(7) . ?
C16 C21 1.383(6) . ?
C16 C17 1.384(6) . ?
C17 C18 1.409(7) . ?
C18 C19 1.400(11) . ?
C19 C20 1.346(11) . ?
C20 C21 1.356(8) . ?
C22 C23 1.384(7) . ?
C22 C27 1.388(7) . ?
C23 C24 1.378(6) . ?
C24 C25 1.407(6) . ?
C25 C26 1.417(6) . ?
C26 C27 1.380(7) . ?
C30 C35 1.387(6) . ?
C30 C31 1.400(6) . ?
C31 C32 1.370(6) . ?
C32 C33 1.404(6) . ?
C33 C34 1.398(6) . ?
C34 C35 1.385(6) . ?
C36 C37 1.387(6) . ?
C36 C41 1.409(6) . ?
C37 C38 1.373(6) . ?
C38 C39 1.421(6) . ?
C39 C40 1.415(6) . ?
C40 C41 1.370(6) . ?

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
O4 Fe1 N1 96.98(14) . . ?
O4 Fe1 O3 174.67(13) . . ?
N1 Fe1 O3 88.33(14) . . ?
O4 Fe1 N2 90.57(13) . . ?
N1 Fe1 N2 72.68(14) . . ?
O3 Fe1 N2 90.55(13) . . ?
O4 Fe1 N3 90.23(14) . . ?
N1 Fe1 N3 72.09(15) . . ?
O3 Fe1 N3 91.87(14) . . ?
N2 Fe1 N3 144.59(15) . . ?
O4 Fe1 O1 82.85(13) . . ?
N1 Fe1 O1 144.30(14) . . ?
O3 Fe1 O1 93.14(13) . . ?
N2 Fe1 O1 142.87(14) . . ?
N3 Fe1 O1 72.22(15) . . ?
O4 Fe1 O2 89.22(12) . . ?
N1 Fe1 O2 144.42(14) . . ?
O3 Fe1 O2 86.16(12) . . ?
N2 Fe1 O2 72.25(13) . . ?
N3 Fe1 O2 143.15(15) . . ?
O1 Fe1 O2 71.16(13) . . ?
O10 S1 O11 114.5(3) . . ?
O10 S1 O9 113.2(3) . . ?
O11 S1 O9 112.2(2) . . ?
O10 S1 C30 105.5(2) . . ?
O11 S1 C30 106.3(2) . . ?
O9 S1 C30 104.1(2) . . ?
O8 S2 O6 114.1(3) . . ?
O8 S2 O7 112.2(3) . . ?
O6 S2 O7 111.4(3) . . ?
O8 S2 C16 107.8(2) . . ?
O6 S2 C16 106.3(2) . . ?
O7 S2 C16 104.3(2) . . ?
C9 O1 C10 114.4(4) . . ?
C9 O1 Fe1 114.9(3) . . ?
C10 O1 Fe1 114.4(3) . . ?
C8 O2 C7 112.8(4) . . ?
C8 O2 Fe1 115.0(3) . . ?
C7 O2 Fe1 111.4(2) . . ?
C14 N1 C3 120.6(4) . . ?
C14 N1 Fe1 120.5(3) . . ?
C3 N1 Fe1 118.7(3) . . ?
C4 N2 C6 121.2(4) . . ?
C4 N2 Fe1 120.0(3) . . ?
C6 N2 Fe1 118.3(3) . . ?
C12 N3 C11 122.8(4) . . ?
C12 N3 Fe1 118.9(3) . . ?
C11 N3 Fe1 117.6(3) . . ?
N5 N4 C33 112.8(3) . . ?
N4 N5 C36 115.5(4) . . ?
C39 N6 C43 120.4(4) . . ?
C39 N6 C42 121.8(4) . . ?
C43 N6 C42 117.5(4) . . ?
N8 N7 C19 104.9(7) . . ?
N7 N8 C22 107.9(7) . . ?
N8' N7' C22 105.7(9) . . ?
N7' N8' C19 94.8(7) . . ?
C25 N9 C29 120.9(4) . . ?
C25 N9 C28 119.9(4) . . ?
C29 N9 C28 119.2(4) . . ?
C2 C1 C15 120.6(5) . . ?
C1 C2 C3 118.6(6) . . ?
N1 C3 C2 120.8(5) . . ?
N1 C3 C4 113.2(4) . . ?
C2 C3 C4 125.9(5) . . ?
N2 C4 C3 114.8(4) . . ?
N2 C4 C5 125.0(5) . . ?
C3 C4 C5 120.2(5) . . ?
N2 C6 C7 109.6(4) . . ?
O2 C7 C6 107.0(4) . . ?
O2 C8 C9 107.0(4) . . ?
O1 C9 C8 106.8(4) . . ?
O1 C10 C11 106.6(4) . . ?
N3 C11 C10 108.6(4) . . ?
N3 C12 C14 114.6(4) . . ?
N3 C12 C13 125.9(5) . . ?
C14 C12 C13 119.5(5) . . ?
N1 C14 C15 121.6(5) . . ?
N1 C14 C12 113.4(4) . . ?
C15 C14 C12 125.0(5) . . ?
C1 C15 C14 117.8(5) . . ?
C21 C16 C17 120.6(4) . . ?
C21 C16 S2 120.0(4) . . ?
C17 C16 S2 119.3(3) . . ?
C16 C17 C18 117.5(5) . . ?
C19 C18 C17 120.1(6) . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 N7 105.7(7) . . ?
C18 C19 N7 133.9(8) . . ?
C20 C19 N8' 152.6(7) . . ?
C18 C19 N8' 86.8(7) . . ?
N7 C19 N8' 47.4(5) . . ?
C19 C20 C21 120.2(6) . . ?
C20 C21 C16 121.1(6) . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 N7' 140.7(6) . . ?
C27 C22 N7' 100.5(6) . . ?
C23 C22 N8 107.5(5) . . ?
C27 C22 N8 133.7(5) . . ?
N7' C22 N8 33.2(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 121.1(4) . . ?
N9 C25 C24 121.3(4) . . ?
N9 C25 C26 121.1(4) . . ?
C24 C25 C26 117.5(4) . . ?
C27 C26 C25 120.2(4) . . ?
C26 C27 C22 121.4(4) . . ?
C35 C30 C31 119.8(4) . . ?
C35 C30 S1 120.7(3) . . ?
C31 C30 S1 119.2(3) . . ?
C32 C31 C30 120.2(4) . . ?
C31 C32 C33 120.5(4) . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 N4 125.0(4) . . ?
C34 C33 N4 116.0(4) . . ?
C35 C34 C33 120.4(4) . . ?
C30 C35 C34 120.0(4) . . ?
C37 C36 N5 116.4(4) . . ?
C37 C36 C41 118.4(4) . . ?
N5 C36 C41 125.2(4) . . ?
C38 C37 C36 121.7(4) . . ?
C37 C38 C39 120.9(4) . . ?
N6 C39 C40 122.1(4) . . ?
N6 C39 C38 121.1(4) . . ?
C40 C39 C38 116.8(4) . . ?
C41 C40 C39 121.8(4) . . ?
C40 C41 C36 120.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_Fe(LN3O2)(CN)ABSA
_database_code_depnum_ccdc_archive 'CCDC 1403678'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            C28H37FeN7O8S
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 Fe N7 O8 S'
_chemical_formula_weight         687.56

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)/c

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

_cell_length_a                   12.7854(10)
_cell_length_b                   10.5316(9)
_cell_length_c                   24.534(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8160(10)
_cell_angle_gamma                90.00
_cell_volume                     3272.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(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          0.63
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28719
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.67
_reflns_number_total             7603
_reflns_number_gt                5188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0737P)²+2.0409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7603
_refine_ls_number_parameters     408
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.005
_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 0.01994(3) 0.01145(3) 0.246276(18) 0.04444(15) Uani 1 1 d . . .
N1 N 0.1606(2) 0.0662(2) 0.21632(11) 0.0527(6) Uani 1 1 d . . .
O1 O -0.0605(3) -0.0058(2) 0.32434(15) 0.0923(10) Uani 1 1 d . . .
N2 N -0.0104(3) 0.0085(3) 0.15665(15) 0.0752(10) Uani 1 1 d . . .
N3 N 0.1380(3) 0.0514(3) 0.31725(11) 0.0669(8) Uani 1 1 d . . .
N4 N -0.0359(2) 0.2040(2) 0.24626(11) 0.0587(7) Uani 1 1 d . . .
O2 O -0.1543(2) -0.0552(3) 0.22005(18) 0.1030(12) Uani 1 1 d U . .
C14 C 0.1625(4) 0.0690(3) 0.16168(17) 0.0731(11) Uani 1 1 d . . .
C3 C 0.2442(3) 0.1014(3) 0.25056(19) 0.0683(10) Uani 1 1 d U . .
C2 C 0.3374(4) 0.1407(4) 0.2306(3) 0.113(2) Uani 1 1 d . . .
H22 H 0.3963 0.1663 0.2546 0.136 Uiso 1 1 calc R . .
C13 C 0.0633(5) 0.0329(4) 0.12917(16) 0.0866(15) Uani 1 1 d . . .
C15 C 0.2548(6) 0.1066(5) 0.1414(3) 0.121(2) Uani 1 1 d . . .
H26 H 0.2567 0.1079 0.1037 0.145 Uiso 1 1 calc R . .
C11 C -0.1144(5) -0.0263(5) 0.1290(3) 0.130(3) Uani 1 1 d . . .
H28A H -0.1164 -0.1159 0.1198 0.156 Uiso 1 1 calc R . .
H28B H -0.1313 0.0222 0.0954 0.156 Uiso 1 1 calc R . .
C4 C 0.2282(3) 0.0970(3) 0.3084(2) 0.0799(12) Uani 1 1 d U . .
C9 C -0.2166(4) -0.0344(5) 0.2637(4) 0.155(4) Uani 1 1 d . . .
H31A H -0.2825 -0.0811 0.2567 0.186 Uiso 1 1 calc R . .
H31B H -0.2326 0.0551 0.2666 0.186 Uiso 1 1 calc R . .
C12 C 0.0530(7) 0.0268(6) 0.06668(18) 0.155(3) Uani 1 1 d . . .
H33A H 0.0261 -0.0549 0.0543 0.232 Uiso 1 1 calc R . .
H33B H 0.1210 0.0397 0.0551 0.232 Uiso 1 1 calc R . .
H33C H 0.0053 0.0918 0.0511 0.232 Uiso 1 1 calc R . .
C1 C 0.3387(6) 0.1399(6) 0.1752(5) 0.156(4) Uani 1 1 d . . .
H34 H 0.3998 0.1634 0.1611 0.187 Uiso 1 1 calc R . .
C8 C -0.1534(6) -0.0798(5) 0.3154(4) 0.163(4) Uani 1 1 d . . .
H37A H -0.1935 -0.0705 0.3460 0.196 Uiso 1 1 calc R . .
H37B H -0.1357 -0.1688 0.3121 0.196 Uiso 1 1 calc R . .
C6 C 0.1058(5) 0.0417(5) 0.37213(16) 0.113(2) Uani 1 1 d . . .
H43A H 0.0859 0.1249 0.3843 0.136 Uiso 1 1 calc R . .
H43B H 0.1642 0.0106 0.3981 0.136 Uiso 1 1 calc R . .
O3 O 0.2238(5) 0.7916(6) -0.03582(18) 0.182(2) Uani 1 1 d . . .
C27 C 0.4108(3) 0.8183(4) 0.12395(16) 0.0752(10) Uani 1 1 d . . .
H2 H 0.4803 0.8466 0.1267 0.090 Uiso 1 1 calc R . .
N7 N 0.4259(2) 0.8421(3) 0.22179(13) 0.0661(7) Uani 1 1 d . . .
N6 N 0.3814(3) 0.8159(3) 0.26187(14) 0.0727(8) Uani 1 1 d . . .
C24 C 0.2040(3) 0.7394(3) 0.11548(18) 0.0731(10) Uani 1 1 d . . .
H5 H 0.1341 0.7130 0.1126 0.088 Uiso 1 1 calc R . .
C25 C 0.2541(4) 0.7492(4) 0.06834(16) 0.0741(11) Uani 1 1 d . . .
C23 C 0.2584(3) 0.7690(3) 0.16596(16) 0.0668(9) Uani 1 1 d . . .
H9 H 0.2248 0.7637 0.1972 0.080 Uiso 1 1 calc R . .
C26 C 0.3576(4) 0.7888(4) 0.07392(17) 0.0820(11) Uani 1 1 d . . .
H11 H 0.3916 0.7954 0.0429 0.098 Uiso 1 1 calc R . .
C22 C 0.3629(3) 0.8067(3) 0.17079(15) 0.0623(8) Uani 1 1 d . . .
C7 C 0.0160(7) -0.0455(5) 0.3701(2) 0.139(3) Uani 1 1 d . . .
H24A H 0.0385 -0.1320 0.3648 0.167 Uiso 1 1 calc R . .
H24B H -0.0144 -0.0414 0.4042 0.167 Uiso 1 1 calc R . .
C5 C 0.3113(4) 0.1466(6) 0.3531(3) 0.148(3) Uani 1 1 d . . .
H44A H 0.2938 0.1220 0.3884 0.223 Uiso 1 1 calc R . .
H44B H 0.3142 0.2375 0.3509 0.223 Uiso 1 1 calc R . .
H44C H 0.3788 0.1117 0.3482 0.223 Uiso 1 1 calc R . .
C10 C -0.1920(5) 0.0026(5) 0.1682(4) 0.157(4) Uani 1 1 d U . .
H47A H -0.1982 0.0937 0.1727 0.189 Uiso 1 1 calc R . .
H47B H -0.2610 -0.0309 0.1540 0.189 Uiso 1 1 calc R . .
C16 C 0.5374(4) 0.9126(4) 0.41787(19) 0.0892(13) Uani 1 1 d . . .
C19 C 0.4389(3) 0.8536(4) 0.31331(15) 0.0676(9) Uani 1 1 d . . .
C20 C 0.5274(3) 0.9310(4) 0.31983(16) 0.0689(9) Uani 1 1 d . . .
H6 H 0.5538 0.9635 0.2892 0.083 Uiso 1 1 calc R . .
O5 O 0.0754(4) 0.7228(5) 0.0077(2) 0.172(2) Uani 1 1 d . . .
C18 C 0.3983(4) 0.8120(5) 0.35838(18) 0.1042(17) Uani 1 1 d . . .
H10 H 0.3359 0.7653 0.3543 0.125 Uiso 1 1 calc R . .
C17 C 0.4500(5) 0.8390(6) 0.4107(2) 0.127(2) Uani 1 1 d . . .
H12 H 0.4239 0.8059 0.4413 0.153 Uiso 1 1 calc R . .
S3 S 0.18597(13) 0.70687(15) 0.00311(6) 0.1140(5) Uani 1 1 d . . .
C21 C 0.5759(3) 0.9594(4) 0.37165(19) 0.0762(11) Uani 1 1 d . . .
H13 H 0.6355 1.0109 0.3759 0.091 Uiso 1 1 calc R . .
N5 N 0.5871(4) 0.9400(5) 0.46959(17) 0.1177(15) Uani 1 1 d . . .
H1N H 0.6442 0.9836 0.4699 0.141 Uiso 1 1 d R . .
H2N H 0.5646 0.9275 0.5011 0.141 Uiso 1 1 d R . .
O4 O 0.2161(4) 0.5795(4) -0.00504(18) 0.171(2) Uani 1 1 d . . .
O7 O -0.1344(4) 0.6690(6) -0.0108(2) 0.194(2) Uani 1 1 d . . .
H1O7 H -0.1510 0.5926 -0.0049 0.233 Uiso 1 1 d R . .
H2O7 H -0.0677 0.6763 -0.0039 0.233 Uiso 1 1 d R . .
C28 C -0.0448(2) 0.3109(2) 0.24860(12) 0.0449(6) Uani 1 1 d . . .
O6 O 0.7017(7) 0.8008(9) 0.0160(4) 0.303(4) Uani 1 1 d . . .
H1O6 H 0.6566 0.7438 0.0050 0.363 Uiso 1 1 d R . .
H2O6 H 0.7621 0.7739 0.0106 0.363 Uiso 1 1 d R . .
O8 O 0.6046(10) 1.0002(10) 0.0401(4) 0.370(7) Uani 1 1 d . . .
H1O8 H 0.6491 1.0599 0.0392 0.444 Uiso 1 1 d R . .
H2O8 H 0.6334 0.9312 0.0320 0.444 Uiso 1 1 d 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 N1 2.114(3) . ?
Fe1 C28 2.137(2) 2_545 ?
Fe1 N4 2.149(3) . ?
Fe1 N2 2.180(4) . ?
Fe1 N3 2.184(3) . ?
Fe1 O1 2.301(3) . ?
Fe1 O2 2.341(3) . ?
N1 C3 1.320(4) . ?
N1 C14 1.344(4) . ?
O1 C8 1.413(7) . ?
O1 C7 1.447(8) . ?
N2 C13 1.257(6) . ?
N2 C11 1.455(6) . ?
N3 C4 1.295(5) . ?
N3 C6 1.464(5) . ?
N4 C28 1.134(4) . ?
O2 C10 1.433(9) . ?
O2 C9 1.436(8) . ?
C14 C15 1.399(7) . ?
C14 C13 1.454(7) . ?
C3 C2 1.410(6) . ?
C3 C4 1.462(6) . ?
C2 C1 1.363(10) . ?
C2 H22 0.9300 . ?
C13 C12 1.522(6) . ?
C15 C1 1.310(10) . ?
C15 H26 0.9300 . ?
C11 C10 1.504(11) . ?
C11 H28A 0.9700 . ?
C11 H28B 0.9700 . ?
C4 C5 1.512(5) . ?
C9 C8 1.487(11) . ?
C9 H31A 0.9700 . ?
C9 H31B 0.9700 . ?
C12 H33A 0.9600 . ?
C12 H33B 0.9600 . ?
C12 H33C 0.9600 . ?
C1 H34 0.9300 . ?
C8 H37A 0.9700 . ?
C8 H37B 0.9700 . ?
C6 C7 1.466(9) . ?
C6 H43A 0.9700 . ?
C6 H43B 0.9700 . ?
O3 S3 1.438(6) . ?
C27 C26 1.356(5) . ?
C27 C22 1.380(5) . ?
C27 H2 0.9300 . ?
N7 N6 1.232(4) . ?
N7 C22 1.442(5) . ?
N6 C19 1.427(5) . ?
C24 C23 1.371(5) . ?
C24 C25 1.400(6) . ?
C24 H5 0.9300 . ?
C25 C26 1.376(6) . ?
C25 S3 1.772(4) . ?
C23 C22 1.383(5) . ?
C23 H9 0.9300 . ?
C26 H11 0.9300 . ?
C7 H24A 0.9700 . ?
C7 H24B 0.9700 . ?
C5 H44A 0.9600 . ?
C5 H44B 0.9600 . ?
C5 H44C 0.9600 . ?
C10 H47A 0.9700 . ?
C10 H47B 0.9700 . ?
C16 C17 1.352(7) . ?
C16 N5 1.371(5) . ?
C16 C21 1.386(6) . ?
C19 C18 1.357(6) . ?
C19 C20 1.387(5) . ?
C20 C21 1.369(5) . ?
C20 H6 0.9300 . ?
O5 S3 1.443(5) . ?
C18 C17 1.391(6) . ?
C18 H10 0.9300 . ?
C17 H12 0.9300 . ?
S3 O4 1.417(4) . ?
C21 H13 0.9300 . ?
N5 H1N 0.8609 . ?
N5 H2N 0.8710 . ?
O7 H1O7 0.8500 . ?
O7 H2O7 0.8500 . ?
C28 Fe1 2.137(2) 2 ?
O6 H1O6 0.8502 . ?
O6 H2O6 0.8501 . ?
O8 H1O8 0.8500 . ?
O8 H2O8 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C28 99.41(10) . 2_545 ?
N1 Fe1 N4 92.33(10) . . ?
C28 Fe1 N4 168.24(11) 2_545 . ?
N1 Fe1 N2 72.31(14) . . ?
C28 Fe1 N2 92.85(10) 2_545 . ?
N4 Fe1 N2 89.99(10) . . ?
N1 Fe1 N3 72.31(12) . . ?
C28 Fe1 N3 93.57(11) 2_545 . ?
N4 Fe1 N3 90.69(11) . . ?
N2 Fe1 N3 144.62(15) . . ?
N1 Fe1 O1 143.97(13) . . ?
C28 Fe1 O1 87.30(10) 2_545 . ?
N4 Fe1 O1 83.60(10) . . ?
N2 Fe1 O1 143.13(16) . . ?
N3 Fe1 O1 71.96(14) . . ?
N1 Fe1 O2 144.03(13) . . ?
C28 Fe1 O2 81.27(10) 2_545 . ?
N4 Fe1 O2 88.81(10) . . ?
N2 Fe1 O2 71.74(16) . . ?
N3 Fe1 O2 143.64(14) . . ?
O1 Fe1 O2 71.86(15) . . ?
C3 N1 C14 120.4(3) . . ?
C3 N1 Fe1 120.6(3) . . ?
C14 N1 Fe1 118.9(3) . . ?
C8 O1 C7 115.2(5) . . ?
C8 O1 Fe1 112.1(4) . . ?
C7 O1 Fe1 109.7(3) . . ?
C13 N2 C11 120.4(5) . . ?
C13 N2 Fe1 119.7(3) . . ?
C11 N2 Fe1 119.9(4) . . ?
C4 N3 C6 123.2(4) . . ?
C4 N3 Fe1 118.2(3) . . ?
C6 N3 Fe1 118.0(3) . . ?
C28 N4 Fe1 166.5(3) . . ?
C10 O2 C9 116.4(5) . . ?
C10 O2 Fe1 108.0(3) . . ?
C9 O2 Fe1 110.7(4) . . ?
N1 C14 C15 119.4(5) . . ?
N1 C14 C13 114.1(4) . . ?
C15 C14 C13 126.5(5) . . ?
N1 C3 C2 120.7(5) . . ?
N1 C3 C4 113.6(3) . . ?
C2 C3 C4 125.7(5) . . ?
C1 C2 C3 118.0(6) . . ?
C1 C2 H22 121.0 . . ?
C3 C2 H22 121.0 . . ?
N2 C13 C14 114.9(4) . . ?
N2 C13 C12 124.3(6) . . ?
C14 C13 C12 120.9(6) . . ?
C1 C15 C14 120.6(7) . . ?
C1 C15 H26 119.7 . . ?
C14 C15 H26 119.7 . . ?
N2 C11 C10 106.9(5) . . ?
N2 C11 H28A 110.3 . . ?
C10 C11 H28A 110.3 . . ?
N2 C11 H28B 110.3 . . ?
C10 C11 H28B 110.3 . . ?
H28A C11 H28B 108.6 . . ?
N3 C4 C3 114.8(3) . . ?
N3 C4 C5 124.2(5) . . ?
C3 C4 C5 121.0(5) . . ?
O2 C9 C8 107.2(4) . . ?
O2 C9 H31A 110.3 . . ?
C8 C9 H31A 110.3 . . ?
O2 C9 H31B 110.3 . . ?
C8 C9 H31B 110.3 . . ?
H31A C9 H31B 108.5 . . ?
C13 C12 H33A 109.5 . . ?
C13 C12 H33B 109.5 . . ?
H33A C12 H33B 109.5 . . ?
C13 C12 H33C 109.5 . . ?
H33A C12 H33C 109.5 . . ?
H33B C12 H33C 109.5 . . ?
C15 C1 C2 120.8(6) . . ?
C15 C1 H34 119.6 . . ?
C2 C1 H34 119.6 . . ?
O1 C8 C9 107.6(5) . . ?
O1 C8 H37A 110.2 . . ?
C9 C8 H37A 110.2 . . ?
O1 C8 H37B 110.2 . . ?
C9 C8 H37B 110.2 . . ?
H37A C8 H37B 108.5 . . ?
N3 C6 C7 109.2(4) . . ?
N3 C6 H43A 109.8 . . ?
C7 C6 H43A 109.8 . . ?
N3 C6 H43B 109.8 . . ?
C7 C6 H43B 109.8 . . ?
H43A C6 H43B 108.3 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H2 119.7 . . ?
C22 C27 H2 119.7 . . ?
N6 N7 C22 111.8(3) . . ?
N7 N6 C19 113.9(3) . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H5 120.1 . . ?
C25 C24 H5 120.1 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 S3 120.9(3) . . ?
C24 C25 S3 120.2(3) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H9 119.7 . . ?
C22 C23 H9 119.7 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H11 119.4 . . ?
C25 C26 H11 119.4 . . ?
C27 C22 C23 119.2(4) . . ?
C27 C22 N7 116.2(3) . . ?
C23 C22 N7 124.6(3) . . ?
O1 C7 C6 106.8(3) . . ?
O1 C7 H24A 110.4 . . ?
C6 C7 H24A 110.4 . . ?
O1 C7 H24B 110.4 . . ?
C6 C7 H24B 110.4 . . ?
H24A C7 H24B 108.6 . . ?
C4 C5 H44A 109.5 . . ?
C4 C5 H44B 109.5 . . ?
H44A C5 H44B 109.5 . . ?
C4 C5 H44C 109.5 . . ?
H44A C5 H44C 109.5 . . ?
H44B C5 H44C 109.5 . . ?
O2 C10 C11 108.1(4) . . ?
O2 C10 H47A 110.1 . . ?
C11 C10 H47A 110.1 . . ?
O2 C10 H47B 110.1 . . ?
C11 C10 H47B 110.1 . . ?
H47A C10 H47B 108.4 . . ?
C17 C16 N5 120.8(5) . . ?
C17 C16 C21 118.5(4) . . ?
N5 C16 C21 120.7(4) . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 N6 115.0(4) . . ?
C20 C19 N6 125.4(4) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H6 120.2 . . ?
C19 C20 H6 120.2 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H10 120.0 . . ?
C17 C18 H10 120.0 . . ?
C16 C17 C18 121.2(5) . . ?
C16 C17 H12 119.4 . . ?
C18 C17 H12 119.4 . . ?
O4 S3 O3 111.8(4) . . ?
O4 S3 O5 114.2(4) . . ?
O3 S3 O5 113.6(4) . . ?
O4 S3 C25 104.83(19) . . ?
O3 S3 C25 106.0(3) . . ?
O5 S3 C25 105.5(2) . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H13 119.5 . . ?
C16 C21 H13 119.5 . . ?
C16 N5 H1N 114.1 . . ?
C16 N5 H2N 128.5 . . ?
H1N N5 H2N 117.0 . . ?
H1O7 O7 H2O7 108.6 . . ?
N4 C28 Fe1 165.7(3) . 2 ?
H1O6 O6 H2O6 107.9 . . ?
H1O8 O8 H2O8 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.059
