# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry 2014


data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C173 H236 Cl4 Fe12 N92 O35 S20'
_chemical_formula_weight         5617.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1614(6)
_cell_length_b                   17.3252(6)
_cell_length_c                   24.4236(7)
_cell_angle_alpha                70.309(3)
_cell_angle_beta                 79.499(3)
_cell_angle_gamma                77.344(3)
_cell_volume                     6624.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7286
_cell_measurement_theta_min      2.9380
_cell_measurement_theta_max      30.4158

_exptl_crystal_description       red
_exptl_crystal_colour            prism
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             2854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(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  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105489
_diffrn_reflns_av_unetI/netI     0.1702
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             30332
_reflns_number_gt                14588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
7 DFIX constraints were used to fix distances in disordered diethyl ether, methanol and NCS- molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1341P)²+4.7058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30332
_refine_ls_number_parameters     1493
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0968
_refine_ls_wR_factor_ref         0.3045
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.053
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8702(5) 0.4096(5) 0.8507(3) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.8655 0.4558 0.8645 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8654(7) 0.2838(6) 0.8508(4) 0.061(3) Uani 1 1 d . . . . .
C3 C 0.8519(10) 0.1962(6) 0.8741(4) 0.112(5) Uani 1 1 d . . . . .
H3A H 0.8700 0.1705 0.9130 0.168 Uiso 1 1 calc R U . . .
H3B H 0.8823 0.1653 0.8477 0.168 Uiso 1 1 calc R U . . .
H3C H 0.7945 0.1949 0.8769 0.168 Uiso 1 1 calc R U . . .
C4 C 0.8925(5) 0.3302(5) 0.7957(3) 0.0385(18) Uani 1 1 d . . . . .
C5 C 0.9063(5) 0.3159(4) 0.7400(3) 0.0353(17) Uani 1 1 d . . . . .
H5 H 0.9048 0.2628 0.7375 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9251(4) 0.3609(4) 0.6367(3) 0.0287(15) Uani 1 1 d . . . . .
H6A H 0.9464 0.3015 0.6409 0.034 Uiso 1 1 calc R U . . .
H6B H 0.9619 0.3948 0.6070 0.034 Uiso 1 1 calc R U . . .
C7 C 0.8417(4) 0.3841(4) 0.6171(3) 0.0281(15) Uani 1 1 d . . . . .
H7A H 0.8432 0.3665 0.5823 0.034 Uiso 1 1 calc R U . . .
H7B H 0.8038 0.3543 0.6487 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8226(4) 0.5179(5) 0.5486(3) 0.0322(16) Uani 1 1 d . . . . .
H8 H 0.8433 0.4922 0.5190 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8019(4) 0.6060(4) 0.5333(3) 0.0287(15) Uani 1 1 d . . . . .
C10 C 0.8083(4) 0.6693(5) 0.4804(3) 0.0396(19) Uani 1 1 d . . . . .
C11 C 0.8346(5) 0.6660(6) 0.4198(3) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.7914 0.6958 0.3953 0.082 Uiso 1 1 calc R U . . .
H11B H 0.8474 0.6079 0.4202 0.082 Uiso 1 1 calc R U . . .
H11C H 0.8825 0.6922 0.4038 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7654(4) 0.7215(5) 0.5539(3) 0.0356(17) Uani 1 1 d . . . . .
H12 H 0.7472 0.7611 0.5746 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6157(4) 0.5188(5) 0.5908(3) 0.0371(18) Uani 1 1 d . . . . .
H13 H 0.6461 0.4766 0.5751 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5151(5) 0.6117(5) 0.6114(4) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.4312(5) 0.6639(6) 0.6079(5) 0.065(3) Uani 1 1 d . . . . .
H15A H 0.3909 0.6271 0.6225 0.097 Uiso 1 1 calc R U . . .
H15B H 0.4251 0.6970 0.5671 0.097 Uiso 1 1 calc R U . . .
H15C H 0.4236 0.7010 0.6318 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5793(4) 0.6096(4) 0.6373(3) 0.0331(17) Uani 1 1 d . . . . .
C17 C 0.5949(4) 0.6574(4) 0.6699(3) 0.0305(16) Uani 1 1 d . . . . .
H17 H 0.5547 0.7004 0.6786 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6854(4) 0.6941(4) 0.7168(3) 0.0304(16) Uani 1 1 d . . . . .
H18A H 0.6428 0.7438 0.7132 0.036 Uiso 1 1 calc R U . . .
H18B H 0.7363 0.7133 0.6964 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6947(4) 0.6510(4) 0.7805(3) 0.0313(16) Uani 1 1 d . . . . .
H19A H 0.7255 0.5942 0.7853 0.038 Uiso 1 1 calc R U . . .
H19B H 0.7258 0.6816 0.7939 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6018(5) 0.5753(5) 0.8509(3) 0.0394(19) Uani 1 1 d . . . . .
H20 H 0.6398 0.5259 0.8521 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5252(5) 0.5721(5) 0.8874(4) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.4881(7) 0.5084(6) 0.9259(5) 0.078(4) Uani 1 1 d . . . . .
C23 C 0.5180(9) 0.4178(6) 0.9480(6) 0.118(6) Uani 1 1 d . . . . .
H23A H 0.4910 0.3949 0.9874 0.178 Uiso 1 1 calc R U . . .
H23B H 0.5762 0.4082 0.9494 0.178 Uiso 1 1 calc R U . . .
H23C H 0.5067 0.3905 0.9219 0.178 Uiso 1 1 calc R U . . .
C24 C 0.4068(6) 0.6284(6) 0.9144(4) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.3593 0.6673 0.9183 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6219(6) 0.7164(5) 0.9392(4) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.6715 0.6849 0.9283 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5282(6) 0.7755(5) 0.9917(3) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.4838(7) 0.8010(6) 1.0437(4) 0.063(3) Uani 1 1 d . . . . .
H27A H 0.4827 0.7517 1.0784 0.094 Uiso 1 1 calc R U . . .
H27B H 0.4285 0.8275 1.0360 0.094 Uiso 1 1 calc R U . . .
H27C H 0.5111 0.8404 1.0506 0.094 Uiso 1 1 calc R U . . .
C28 C 0.5022(4) 0.7863(4) 0.9392(3) 0.0324(17) Uani 1 1 d . . . . .
C29 C 0.4308(4) 0.8292(4) 0.9138(3) 0.0317(17) Uani 1 1 d . . . . .
H29 H 0.3878 0.8560 0.9350 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3536(4) 0.8800(5) 0.8339(3) 0.0352(17) Uani 1 1 d . . . . .
H30A H 0.3100 0.8894 0.8648 0.042 Uiso 1 1 calc R U . . .
H30B H 0.3354 0.8484 0.8130 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3699(4) 0.9632(4) 0.7911(3) 0.0364(18) Uani 1 1 d . . . . .
H31A H 0.3201 0.9941 0.7734 0.044 Uiso 1 1 calc R U . . .
H31B H 0.3842 0.9963 0.8127 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4168(4) 0.9496(4) 0.6971(3) 0.0350(17) Uani 1 1 d . . . . .
H32 H 0.3623 0.9558 0.6912 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4803(4) 0.9349(5) 0.6529(3) 0.0387(19) Uani 1 1 d . . . . .
C34 C 0.4833(5) 0.9201(5) 0.6008(3) 0.0387(18) Uani 1 1 d . . . . .
C35 C 0.4185(5) 0.9145(6) 0.5702(4) 0.054(2) Uani 1 1 d . . . . .
H35A H 0.4210 0.9544 0.5306 0.081 Uiso 1 1 calc R U . . .
H35B H 0.3661 0.9274 0.5920 0.081 Uiso 1 1 calc R U . . .
H35C H 0.4255 0.8581 0.5677 0.081 Uiso 1 1 calc R U . . .
C36 C 0.6058(5) 0.9161(5) 0.6181(3) 0.0393(18) Uani 1 1 d . . . . .
H36 H 0.6627 0.9104 0.6130 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4933(5) 1.1408(5) 0.6879(4) 0.045(2) Uani 1 1 d . . . . .
H37 H 0.4374 1.1394 0.6933 0.054 Uiso 1 1 calc R U . . .
C38 C 0.6087(5) 1.1907(5) 0.6618(4) 0.049(2) Uani 1 1 d . . . . .
C39 C 0.6620(6) 1.2531(5) 0.6373(5) 0.071(3) Uani 1 1 d . . . . .
H39A H 0.6430 1.2937 0.6013 0.107 Uiso 1 1 calc R U . . .
H39B H 0.7168 1.2255 0.6284 0.107 Uiso 1 1 calc R U . . .
H39C H 0.6616 1.2816 0.6659 0.107 Uiso 1 1 calc R U . . .
C40 C 0.6217(4) 1.1046(5) 0.6874(3) 0.0385(18) Uani 1 1 d . . . . .
C41 C 0.6931(5) 1.0431(5) 0.6973(3) 0.0379(18) Uani 1 1 d . . . . .
H41 H 0.7449 1.0585 0.6855 0.046 Uiso 1 1 calc R U . . .
C42 C 0.7583(4) 0.9011(4) 0.7287(4) 0.0377(18) Uani 1 1 d . . . . .
H42A H 0.8067 0.9276 0.7133 0.045 Uiso 1 1 calc R U . . .
H42B H 0.7569 0.8650 0.7051 0.045 Uiso 1 1 calc R U . . .
C43 C 0.7641(5) 0.8479(5) 0.7924(4) 0.052(2) Uani 1 1 d . . . . .
H43A H 0.7095 0.8397 0.8120 0.063 Uiso 1 1 calc R U . . .
H43B H 0.7960 0.7925 0.7933 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7588(6) 0.9187(6) 0.8636(4) 0.068(3) Uani 1 1 d . . . . .
H44 H 0.7018 0.9247 0.8691 0.081 Uiso 1 1 calc R U . . .
C45 C 0.7987(7) 0.9461(8) 0.8965(4) 0.078(3) Uani 1 1 d . . . . .
N23A N 0.8560(11) 0.9933(9) 0.9583(7) 0.050(4) Uiso 0.5 1 d . . P A 1
H23D H 0.8602 1.0148 0.9854 0.060 Uiso 0.5 1 calc R U P A 1
C46A C 0.7834(17) 0.9893(14) 0.9425(10) 0.054(6) Uiso 0.5 1 d . . P A 1
C47A C 0.6993(19) 1.033(2) 0.9631(14) 0.118(10) Uiso 0.5 1 d . . P A 1
H47A H 0.7006 1.0399 1.0010 0.176 Uiso 0.5 1 calc R U P A 1
H47B H 0.6590 0.9981 0.9672 0.176 Uiso 0.5 1 calc R U P A 1
H47C H 0.6852 1.0871 0.9343 0.176 Uiso 0.5 1 calc R U P A 1
C48A C 0.9206(12) 0.9593(11) 0.9261(8) 0.040(4) Uiso 0.5 1 d . . P A 1
H48A H 0.9765 0.9515 0.9289 0.048 Uiso 0.5 1 calc R U P A 1
N23B N 0.8166(14) 0.9903(11) 0.9539(9) 0.059(5) Uiso 0.5 1 d . . P A 2
H23E H 0.8128 1.0136 0.9814 0.071 Uiso 0.5 1 calc R U P A 2
C46B C 0.7568(16) 0.9676(16) 0.9404(11) 0.072(7) Uiso 0.5 1 d . . P A 2
C47B C 0.6763(18) 0.979(2) 0.9718(15) 0.113(10) Uiso 0.5 1 d . . P A 2
H47D H 0.6421 1.0261 0.9470 0.170 Uiso 0.5 1 calc R U P A 2
H47E H 0.6796 0.9904 1.0079 0.170 Uiso 0.5 1 calc R U P A 2
H47F H 0.6532 0.9285 0.9814 0.170 Uiso 0.5 1 calc R U P A 2
C48B C 0.8857(14) 0.9728(12) 0.9194(9) 0.052(5) Uiso 0.5 1 d . . P A 2
H48B H 0.9349 0.9874 0.9218 0.062 Uiso 0.5 1 calc R U P A 2
C49A C 0.9094(12) 0.6939(12) 0.9167(8) 0.055(5) Uiso 0.5 1 d . . P B 1
H49A H 0.8626 0.6819 0.9078 0.066 Uiso 0.5 1 calc R U P B 1
C50A C 1.0221(10) 0.6687(10) 0.9541(7) 0.043(4) Uiso 0.5 1 d . . P B 1
C51A C 1.0859(11) 0.6191(11) 0.9923(8) 0.055(5) Uiso 0.5 1 d . . P B 1
H51A H 1.0610 0.5870 1.0302 0.083 Uiso 0.5 1 calc R U P B 1
H51B H 1.1162 0.6568 0.9985 0.083 Uiso 0.5 1 calc R U P B 1
H51C H 1.1226 0.5811 0.9734 0.083 Uiso 0.5 1 calc R U P B 1
N26A N 0.9559(10) 0.6396(11) 0.9560(7) 0.066(4) Uiso 0.5 1 d . . P B 1
H26A H 0.9444 0.5914 0.9797 0.080 Uiso 0.5 1 calc R U P B 1
C49B C 0.8790(11) 0.7328(11) 0.9294(8) 0.048(4) Uiso 0.5 1 d . . P B 2
H49B H 0.8241 0.7400 0.9242 0.057 Uiso 0.5 1 calc R U P B 2
C50B C 0.9821(15) 0.7073(14) 0.9726(10) 0.075(6) Uiso 0.5 1 d . . P B 2
C51B C 1.039(2) 0.667(2) 1.0235(15) 0.136(12) Uiso 0.5 1 d . . P B 2
H51D H 1.0823 0.6993 1.0157 0.203 Uiso 0.5 1 calc R U P B 2
H51E H 1.0618 0.6096 1.0251 0.203 Uiso 0.5 1 calc R U P B 2
H51F H 1.0072 0.6682 1.0611 0.203 Uiso 0.5 1 calc R U P B 2
N26B N 0.9136(11) 0.6840(12) 0.9773(8) 0.078(5) Uiso 0.5 1 d . . P B 2
H26B H 0.8938 0.6442 1.0061 0.093 Uiso 0.5 1 calc R U P B 2
C52 C 1.0069(7) 0.7521(7) 0.9138(4) 0.077(4) Uani 1 1 d . . . . .
C53 C 1.0639(6) 0.8073(6) 0.8860(4) 0.059(3) Uani 1 1 d . . . . .
H53 H 1.1144 0.7968 0.9002 0.070 Uiso 1 1 calc R U . . .
C54 C 1.1043(5) 0.9257(5) 0.8141(4) 0.0414(19) Uani 1 1 d . . . . .
H54A H 1.1406 0.9205 0.8428 0.050 Uiso 1 1 calc R U . . .
H54B H 1.0753 0.9838 0.8027 0.050 Uiso 1 1 calc R U . . .
C55 C 1.1539(4) 0.9088(5) 0.7613(3) 0.0394(19) Uani 1 1 d . . . . .
H55A H 1.1919 0.9487 0.7449 0.047 Uiso 1 1 calc R U . . .
H55B H 1.1858 0.8521 0.7730 0.047 Uiso 1 1 calc R U . . .
C56 C 1.0925(4) 0.9851(5) 0.6754(3) 0.0368(18) Uani 1 1 d . . . . .
H56 H 1.1186 1.0295 0.6728 0.044 Uiso 1 1 calc R U . . .
C57 C 1.0396(4) 0.9956(4) 0.6345(3) 0.0295(16) Uani 1 1 d . . . . .
C58 C 1.0137(5) 1.0592(5) 0.5871(4) 0.0417(19) Uani 1 1 d . . . . .
C59 C 1.0315(6) 1.1467(5) 0.5614(4) 0.059(3) Uani 1 1 d . . . . .
H59A H 1.0671 1.1516 0.5246 0.088 Uiso 1 1 calc R U . . .
H59B H 1.0578 1.1592 0.5891 0.088 Uiso 1 1 calc R U . . .
H59C H 0.9811 1.1860 0.5539 0.088 Uiso 1 1 calc R U . . .
C60 C 0.9583(4) 0.9503(5) 0.6000(3) 0.0352(17) Uani 1 1 d . . . . .
H60 H 0.9263 0.9157 0.5945 0.042 Uiso 1 1 calc R U . . .
C61 C 1.2100(4) 0.8233(5) 0.6125(3) 0.0394(19) Uani 1 1 d . . . . .
H61 H 1.2394 0.8531 0.6255 0.047 Uiso 1 1 calc R U . . .
C62 C 1.1780(5) 0.7586(5) 0.5578(4) 0.0397(19) Uani 1 1 d . . . . .
C63 C 1.1844(6) 0.7260(6) 0.5083(4) 0.055(2) Uani 1 1 d . . . . .
H63A H 1.1859 0.7718 0.4715 0.083 Uiso 1 1 calc R U . . .
H63B H 1.1378 0.6995 0.5125 0.083 Uiso 1 1 calc R U . . .
H63C H 1.2338 0.6849 0.5081 0.083 Uiso 1 1 calc R U . . .
C64 C 1.1199(4) 0.7604(5) 0.6057(3) 0.0363(18) Uani 1 1 d . . . . .
C65 C 1.0442(4) 0.7306(4) 0.6242(3) 0.0305(16) Uani 1 1 d . . . . .
H65 H 1.0271 0.7004 0.6039 0.037 Uiso 1 1 calc R U . . .
C66 C 0.9228(4) 0.7185(4) 0.6889(3) 0.0297(16) Uani 1 1 d . . . . .
H66A H 0.9092 0.6974 0.6596 0.036 Uiso 1 1 calc R U . . .
H66B H 0.8805 0.7661 0.6928 0.036 Uiso 1 1 calc R U . . .
C67 C 0.9255(4) 0.6496(4) 0.7481(3) 0.0265(15) Uani 1 1 d . . . . .
H67A H 0.9488 0.6670 0.7754 0.032 Uiso 1 1 calc R U . . .
H67B H 0.8702 0.6402 0.7653 0.032 Uiso 1 1 calc R U . . .
C68 C 1.0493(4) 0.5566(5) 0.7468(3) 0.0359(18) Uani 1 1 d . . . . .
H68 H 1.0726 0.5933 0.7579 0.043 Uiso 1 1 calc R U . . .
C69 C 1.0975(4) 0.4823(5) 0.7365(3) 0.0352(17) Uani 1 1 d . . . . .
C70 C 1.1784(5) 0.4532(6) 0.7325(5) 0.059(3) Uani 1 1 d . . . . .
C71 C 1.2492(6) 0.4913(8) 0.7351(7) 0.101(5) Uani 1 1 d . . . . .
H71A H 1.2290 0.5423 0.7458 0.152 Uiso 1 1 calc R U . . .
H71B H 1.2814 0.5045 0.6967 0.152 Uiso 1 1 calc R U . . .
H71C H 1.2826 0.4516 0.7644 0.152 Uiso 1 1 calc R U . . .
C72 C 1.1128(5) 0.3686(5) 0.7157(3) 0.0423(19) Uani 1 1 d . . . . .
H72 H 1.1025 0.3220 0.7077 0.051 Uiso 1 1 calc R U . . .
C73 C 0.9929(4) 0.5733(4) 0.5756(3) 0.0254(15) Uani 1 1 d . . . . .
C74 C 0.6931(5) 0.4049(5) 0.7706(4) 0.050(2) Uani 1 1 d . . . . .
C75 C 0.4062(5) 0.7534(4) 0.7454(3) 0.0333(17) Uani 1 1 d . . . . .
C76 C 0.5210(5) 0.9877(5) 0.8663(4) 0.048(2) Uani 1 1 d . . . . .
C77 C 0.8981(5) 1.0640(5) 0.7293(4) 0.044(2) Uani 1 1 d . . . . .
C78 C 1.1464(6) 0.6816(6) 0.8069(4) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.8957(3) 0.4095(4) 0.7962(2) 0.0308(13) Uani 1 1 d . . . . .
N2 N 0.8520(5) 0.3355(5) 0.8833(3) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.8338 0.3223 0.9208 0.074 Uiso 1 1 calc R U . . .
N3 N 0.9207(3) 0.3757(3) 0.6937(2) 0.0273(13) Uani 1 1 d . . . . .
N4 N 0.8132(3) 0.4730(3) 0.6029(2) 0.0269(13) Uani 1 1 d . . . . .
N5 N 0.7847(4) 0.7412(4) 0.4956(3) 0.0384(15) Uani 1 1 d . . . . .
H5A H 0.7826 0.7921 0.4710 0.046 Uiso 1 1 calc R U . . .
N6 N 0.7748(3) 0.6403(3) 0.5789(2) 0.0297(13) Uani 1 1 d . . . . .
N7 N 0.6427(3) 0.5504(4) 0.6243(3) 0.0331(14) Uani 1 1 d . . . . .
N8 N 0.5404(4) 0.5539(4) 0.5817(3) 0.0455(17) Uani 1 1 d . . . . .
H8A H 0.5113 0.5423 0.5602 0.055 Uiso 1 1 calc R U . . .
N9 N 0.6648(3) 0.6413(3) 0.6877(2) 0.0260(12) Uani 1 1 d . . . . .
N10 N 0.6170(3) 0.6457(3) 0.8173(2) 0.0270(13) Uani 1 1 d . . . . .
N11 N 0.4154(6) 0.5456(5) 0.9431(4) 0.095(4) Uani 1 1 d . . . . .
H11 H 0.3789 0.5203 0.9691 0.114 Uiso 1 1 calc R U . . .
N12 N 0.4727(4) 0.6473(4) 0.8808(3) 0.0418(16) Uani 1 1 d . . . . .
N13 N 0.5641(4) 0.7492(4) 0.9054(2) 0.0341(14) Uani 1 1 d . . . . .
N14 N 0.6038(5) 0.7317(4) 0.9900(3) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.6354 0.7162 1.0178 0.065 Uiso 1 1 calc R U . . .
N15 N 0.4251(3) 0.8313(4) 0.8609(3) 0.0324(14) Uani 1 1 d . . . . .
N16 N 0.4344(3) 0.9544(3) 0.7448(3) 0.0294(13) Uani 1 1 d . . . . .
N17 N 0.5623(4) 0.9086(4) 0.5799(3) 0.0425(16) Uani 1 1 d . . . . .
H17A H 0.5820 0.8980 0.5468 0.051 Uiso 1 1 calc R U . . .
N18 N 0.5588(4) 0.9325(4) 0.6636(3) 0.0349(14) Uani 1 1 d . . . . .
N19 N 0.5494(4) 1.0750(4) 0.7035(3) 0.0365(15) Uani 1 1 d . . . . .
N20 N 0.5260(4) 1.2107(4) 0.6634(3) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.4987 1.2613 0.6503 0.065 Uiso 1 1 calc R U . . .
N21 N 0.6853(3) 0.9669(3) 0.7224(3) 0.0294(13) Uani 1 1 d . . . . .
N22 N 0.8013(4) 0.8844(4) 0.8251(3) 0.0471(18) Uani 1 1 d . . . . .
N24 N 0.8801(5) 0.9381(5) 0.8862(3) 0.067(2) Uani 1 1 d . . . . .
N25 N 0.9358(5) 0.7693(5) 0.8904(3) 0.062(2) Uani 1 1 d . . . . .
N27 N 1.0461(4) 0.8704(4) 0.8423(3) 0.0398(16) Uani 1 1 d . . . . .
N28 N 1.1052(3) 0.9158(4) 0.7161(3) 0.0310(14) Uani 1 1 d . . . . .
N29 N 0.9612(4) 1.0304(4) 0.5662(3) 0.0410(16) Uani 1 1 d . . . . .
H29A H 0.9340 1.0585 0.5363 0.049 Uiso 1 1 calc R U . . .
N30 N 1.0051(3) 0.9277(3) 0.6404(3) 0.0302(13) Uani 1 1 d . . . . .
N31 N 1.1417(3) 0.8019(4) 0.6388(3) 0.0327(14) Uani 1 1 d . . . . .
N32 N 1.2347(4) 0.7980(4) 0.5638(3) 0.0421(16) Uani 1 1 d . . . . .
H32A H 1.2796 0.8059 0.5403 0.050 Uiso 1 1 calc R U . . .
N33 N 1.0008(3) 0.7464(3) 0.6691(3) 0.0270(13) Uani 1 1 d . . . . .
N34 N 0.9741(3) 0.5719(3) 0.7408(2) 0.0268(13) Uani 1 1 d . . . . .
N35 N 1.1864(4) 0.3814(5) 0.7188(4) 0.059(2) Uani 1 1 d . . . . .
H35 H 1.2321 0.3489 0.7129 0.070 Uiso 1 1 calc R U . . .
N36 N 1.0576(3) 0.4293(4) 0.7254(3) 0.0312(14) Uani 1 1 d . . . . .
N37 N 0.9822(4) 0.5355(4) 0.6242(3) 0.0333(14) Uani 1 1 d . . . . .
N38 N 0.7162(4) 0.4451(4) 0.7277(3) 0.0327(14) Uani 1 1 d . . . . .
N39 N 0.4645(4) 0.7524(4) 0.7613(3) 0.0359(15) Uani 1 1 d . . . . .
N40 N 0.5484(4) 0.9719(4) 0.8232(3) 0.0344(14) Uani 1 1 d . . . . .
N41 N 0.9221(4) 0.9997(4) 0.7618(3) 0.0401(16) Uani 1 1 d . . . . .
N42 N 1.1126(4) 0.7246(4) 0.7675(3) 0.0394(15) Uani 1 1 d . . . . .
O1 O 0.8336(3) 0.5510(3) 0.69588(19) 0.0272(10) Uani 1 1 d . . . . .
O2 O 0.5872(3) 0.8314(3) 0.7792(2) 0.0290(11) Uani 1 1 d . . . . .
O3 O 0.9566(3) 0.8300(3) 0.7602(2) 0.0304(11) Uani 1 1 d . . . . .
S1 S 1.00817(13) 0.62886(13) 0.50709(8) 0.0422(5) Uani 1 1 d . . . . .
S2 S 0.6591(3) 0.3478(3) 0.83643(18) 0.1381(18) Uani 1 1 d . . . . .
S3 S 0.32321(15) 0.7586(2) 0.72098(14) 0.0794(9) Uani 1 1 d . . . . .
S4 S 0.4827(3) 1.0094(2) 0.92483(14) 0.1264(18) Uani 1 1 d . . . . .
S5 S 0.86474(16) 1.15311(14) 0.68338(13) 0.0637(7) Uani 1 1 d . . . . .
S6 S 1.1930(3) 0.6196(2) 0.8607(2) 0.1363(18) Uani 1 1 d . . . . .
S100 S 0.70552(17) 0.50125(19) 0.42947(14) 0.0795(9) Uani 1 1 d . . . . .
N100 N 0.5826(5) 0.4239(5) 0.5010(4) 0.060(2) Uani 1 1 d . . . . .
C100 C 0.6356(6) 0.4564(5) 0.4703(4) 0.047(2) Uani 1 1 d . . . . .
S300 S 0.75753(17) 0.24277(19) 0.01646(12) 0.0737(8) Uani 1 1 d . . . . .
C300 C 0.7997(10) 0.1520(8) 0.0275(4) 0.095(5) Uani 1 1 d . . . . .
N300 N 0.8324(16) 0.0845(8) 0.0368(5) 0.249(13) Uani 1 1 d . . . . .
Cl1 Cl 0.78894(14) -0.01911(18) 0.52926(12) 0.0653(7) Uani 1 1 d . . . . .
O1P O 0.8585(4) 0.0112(4) 0.4938(3) 0.0609(17) Uani 1 1 d . . . . .
O2P O 0.7607(5) 0.0235(5) 0.5735(3) 0.087(2) Uani 1 1 d . . . . .
O3P O 0.8073(4) -0.1060(4) 0.5626(3) 0.072(2) Uani 1 1 d . . . . .
O4P O 0.7268(5) -0.0061(6) 0.4959(4) 0.107(3) Uani 1 1 d . . . . .
S200 S 0.0684(3) 0.1658(3) 0.7195(2) 0.0456(12) Uiso 0.5 1 d . . P C 1
N200 N 0.2379(10) 0.1286(10) 0.7087(7) 0.050(4) Uiso 0.5 1 d . . P C 1
C200 C 0.1711(11) 0.1454(10) 0.7144(8) 0.036(4) Uiso 0.5 1 d . . P C 1
Cl2 Cl 0.4185(2) 0.1767(2) 0.54441(18) 0.0419(9) Uiso 0.5 1 d . . P D 1
O5P O 0.3918(7) 0.1155(8) 0.5312(4) 0.033(3) Uiso 0.5 1 d . . P D 1
O6P O 0.4307(14) 0.2403(14) 0.4911(10) 0.135(7) Uiso 0.5 1 d . . P D 1
O7P O 0.3660(12) 0.2123(12) 0.5836(9) 0.117(6) Uiso 0.5 1 d . . P D 1
O8P O 0.4959(8) 0.1332(8) 0.5640(6) 0.070(4) Uiso 0.5 1 d . . P D 1
O1W O 0.2292(6) 0.0991(6) 0.5944(4) 0.032(2) Uiso 0.5 1 d . . P E 1
S250 S 0.0791(5) 0.1570(5) 0.7435(4) 0.090(2) Uiso 0.5 1 d . . P F 2
N250 N 0.229(4) 0.152(3) 0.722(3) 0.25(3) Uiso 0.5 1 d . . P F 2
C250 C 0.155(2) 0.1418(19) 0.7415(15) 0.104(10) Uiso 0.5 1 d . . P F 2
S500 S 0.2709(6) 0.1106(6) 0.6320(4) 0.139(3) Uiso 0.5 1 d D . P G 2
N500 N 0.3710(18) 0.138(2) 0.5284(10) 0.146(15) Uiso 0.5 1 d D . P G 2
C500 C 0.3442(16) 0.1124(19) 0.5775(10) 0.121(10) Uiso 0.5 1 d D . P G 2
C5M C 0.4823(17) 0.2404(16) 0.5075(12) 0.089(7) Uiso 0.5 1 d . . P H 2
O5M O 0.4283(6) 0.2621(6) 0.5436(4) 0.037(2) Uiso 0.5 1 d . . P H 2
S400 S 0.1730(3) 0.4146(3) 0.1014(2) 0.0509(11) Uiso 0.5 1 d . . P I 1
C400 C 0.2517(14) 0.4711(14) 0.0636(10) 0.059(6) Uiso 0.5 1 d . . P I 1
N400 N 0.2932(13) 0.5054(13) 0.0393(9) 0.074(5) Uiso 0.5 1 d . . P I 1
Cl3 Cl 0.2293(3) 0.4713(3) 0.0426(2) 0.0474(11) Uiso 0.5 1 d . . P J 2
O9P O 0.2558(10) 0.5408(11) 0.0424(7) 0.081(5) Uiso 0.5 1 d . . P J 2
O10P O 0.1506(14) 0.4915(14) 0.0262(10) 0.140(7) Uiso 0.5 1 d . . P J 2
O11P O 0.2250(8) 0.4141(7) 0.0992(5) 0.052(3) Uiso 0.5 1 d . . P J 2
O12P O 0.2746(10) 0.4428(10) -0.0035(7) 0.093(5) Uiso 0.5 1 d . . P J 2
Fe1 Fe 0.93106(6) 0.48876(6) 0.70892(4) 0.0248(2) Uani 1 1 d . . . . .
Fe2 Fe 0.75238(6) 0.54464(6) 0.66175(4) 0.0252(2) Uani 1 1 d . . . . .
Fe3 Fe 0.52748(6) 0.75397(6) 0.82420(4) 0.0271(2) Uani 1 1 d . . . . .
Fe4 Fe 0.56379(6) 0.94207(6) 0.74746(4) 0.0271(2) Uani 1 1 d . . . . .
Fe5 Fe 0.92886(6) 0.88088(7) 0.81580(5) 0.0350(3) Uani 1 1 d . . . . .
Fe6 Fe 1.04582(6) 0.81953(6) 0.70995(4) 0.0267(2) Uani 1 1 d . . . . .
O100 O 0.4320(8) 0.3880(8) 0.7925(6) 0.068(4) Uiso 0.5 1 d . . P . .
C101 C 0.4299(11) 0.5209(11) 0.7859(8) 0.059(5) Uiso 0.5 1 d D . P . .
C102 C 0.4647(10) 0.4530(10) 0.7576(7) 0.050(4) Uiso 0.5 1 d D . P . .
C103 C 0.4574(17) 0.3172(16) 0.7751(12) 0.112(9) Uiso 0.5 1 d D . P . .
C104 C 0.4129(13) 0.2423(13) 0.8103(10) 0.078(6) Uiso 0.5 1 d D . P . .
C1M C 0.4518(17) 0.3526(17) 0.5698(11) 0.110(9) Uiso 0.5 1 d D . P . .
O1M O 0.4707(5) 0.3764(5) 0.6086(4) 0.026(2) Uiso 0.5 1 d D . P . .
C2M C 0.318(2) 0.244(2) 0.7394(9) 0.151(13) Uiso 0.5 1 d D . P . .
O2M O 0.3186(5) 0.2687(5) 0.6818(4) 0.028(2) Uiso 0.5 1 d D . P . .
C3M C 0.679(2) 0.690(2) 0.0891(15) 0.123(11) Uiso 0.5 1 d . . P . .
O3M O 0.8453(14) 0.5830(14) 0.0880(10) 0.146(8) Uiso 0.5 1 d . . P . .
C4M C 0.948(2) 0.500(2) 0.1072(17) 0.154(13) Uiso 0.5 1 d . . P . .
O4M O 0.9841(18) 0.4717(18) 0.0482(13) 0.187(11) Uiso 0.5 1 d . . P . .
O2W O 0.6660(12) 0.6382(13) 0.0957(9) 0.113(6) Uiso 0.5 1 d . . P . .
O3W O 0.3603(5) 0.8238(5) 0.4739(3) 0.085(2) Uiso 1 1 d . . . . .
O7W O 0.8313(18) 0.8048(19) 0.0999(13) 0.199(12) Uiso 0.5 1 d . . P . .
O8W O 0.882(3) 0.693(3) 0.113(2) 0.31(2) Uiso 0.5 1 d . . P . .
O9W O 1.051(2) 1.039(3) 0.9294(18) 0.271(18) Uiso 0.5 1 d . . P . .


_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 N1 1.324(9) . ?
C1 N2 1.332(10) . ?
C2 N2 1.345(11) . ?
C2 C4 1.370(11) . ?
C2 C3 1.486(13) . ?
C4 N1 1.391(9) . ?
C4 C5 1.431(10) . ?
C5 N3 1.278(9) . ?
C6 N3 1.485(8) . ?
C6 C7 1.519(9) . ?
C7 N4 1.451(8) . ?
C8 N4 1.292(9) . ?
C8 C9 1.422(10) . ?
C9 C10 1.389(10) . ?
C9 N6 1.394(8) . ?
C10 N5 1.374(10) . ?
C10 C11 1.485(11) . ?
C12 N6 1.317(9) . ?
C12 N5 1.345(9) . ?
C13 N7 1.318(9) . ?
C13 N8 1.326(9) . ?
C14 C16 1.354(10) . ?
C14 N8 1.380(10) . ?
C14 C15 1.524(11) . ?
C16 N7 1.392(9) . ?
C16 C17 1.420(10) . ?
C17 N9 1.291(8) . ?
C18 N9 1.461(8) . ?
C18 C19 1.504(9) . ?
C19 N10 1.468(8) . ?
C20 N10 1.272(9) . ?
C20 C21 1.447(11) . ?
C21 C22 1.377(12) . ?
C21 N12 1.390(10) . ?
C22 N11 1.338(12) . ?
C22 C23 1.483(14) . ?
C24 N12 1.305(10) . ?
C24 N11 1.355(12) . ?
C25 N13 1.312(10) . ?
C25 N14 1.325(11) . ?
C26 N14 1.354(11) . ?
C26 C28 1.375(10) . ?
C26 C27 1.506(11) . ?
C28 N13 1.401(9) . ?
C28 C29 1.415(10) . ?
C29 N15 1.300(9) . ?
C30 N15 1.455(9) . ?
C30 C31 1.518(10) . ?
C31 N16 1.454(9) . ?
C32 N16 1.290(9) . ?
C32 C33 1.431(10) . ?
C33 C34 1.370(11) . ?
C33 N18 1.407(9) . ?
C34 N17 1.354(10) . ?
C34 C35 1.487(11) . ?
C36 N18 1.323(9) . ?
C36 N17 1.351(10) . ?
C37 N19 1.317(9) . ?
C37 N20 1.350(10) . ?
C38 N20 1.383(10) . ?
C38 C40 1.393(10) . ?
C38 C39 1.470(11) . ?
C40 N19 1.386(9) . ?
C40 C41 1.435(10) . ?
C41 N21 1.280(9) . ?
C42 N21 1.490(9) . ?
C42 C43 1.525(11) . ?
C43 N22 1.466(11) . ?
C44 N22 1.306(11) . ?
C44 C45 1.391(15) . ?
C45 C46B 1.30(3) . ?
C45 N24 1.359(14) . ?
C45 C46A 1.50(3) . ?
C45 C48B 1.88(3) . ?
C45 N23B 1.90(3) . ?
N23A C48A 1.38(2) . ?
N23A C46A 1.39(3) . ?
C46A C47A 1.55(4) . ?
C48A N24 1.47(2) . ?
N23B C46B 1.30(3) . ?
N23B C48B 1.36(3) . ?
C46B C47B 1.46(4) . ?
C48B N24 1.19(2) . ?
C49A N26A 1.34(2) . ?
C49A N25 1.38(2) . ?
C50A N26A 1.33(2) . ?
C50A C52 1.447(19) . ?
C50A C51A 1.49(2) . ?
C49B N25 1.336(19) . ?
C49B N26B 1.34(2) . ?
C50B N26B 1.30(3) . ?
C50B C52 1.42(2) . ?
C50B C51B 1.59(4) . ?
C52 N25 1.373(12) . ?
C52 C53 1.437(13) . ?
C53 N27 1.270(10) . ?
C54 N27 1.454(10) . ?
C54 C55 1.489(11) . ?
C55 N28 1.462(9) . ?
C56 N28 1.280(9) . ?
C56 C57 1.411(10) . ?
C57 C58 1.366(10) . ?
C57 N30 1.384(8) . ?
C58 N29 1.363(10) . ?
C58 C59 1.509(11) . ?
C60 N30 1.289(9) . ?
C60 N29 1.361(9) . ?
C61 N31 1.295(9) . ?
C61 N32 1.370(9) . ?
C62 N32 1.357(9) . ?
C62 C64 1.397(10) . ?
C62 C63 1.475(11) . ?
C64 N31 1.388(9) . ?
C64 C65 1.443(10) . ?
C65 N33 1.284(9) . ?
C66 N33 1.466(8) . ?
C66 C67 1.535(9) . ?
C67 N34 1.467(8) . ?
C68 N34 1.284(9) . ?
C68 C69 1.443(10) . ?
C69 C70 1.366(10) . ?
C69 N36 1.378(9) . ?
C70 N35 1.365(11) . ?
C70 C71 1.525(12) . ?
C72 N36 1.307(9) . ?
C72 N35 1.349(10) . ?
C73 N37 1.150(8) . ?
C73 S1 1.631(7) . ?
C74 N38 1.104(9) . ?
C74 S2 1.655(10) . ?
C75 N39 1.131(9) . ?
C75 S3 1.615(8) . ?
C76 N40 1.168(9) . ?
C76 S4 1.589(9) . ?
C77 N41 1.167(10) . ?
C77 S5 1.627(9) . ?
C78 N42 1.162(10) . ?
C78 S6 1.605(10) . ?
N1 Fe1 2.172(6) . ?
N3 Fe1 2.161(6) . ?
N4 Fe2 2.188(5) . ?
N6 Fe2 2.174(6) . ?
N7 Fe2 2.208(6) . ?
N9 Fe2 2.175(5) . ?
N10 Fe3 2.182(6) . ?
N12 Fe3 2.186(6) . ?
N13 Fe3 2.157(6) . ?
N15 Fe3 2.211(6) . ?
N16 Fe4 2.195(6) . ?
N18 Fe4 2.128(6) . ?
N19 Fe4 2.168(6) . ?
N21 Fe4 2.158(6) . ?
N22 Fe5 2.149(7) . ?
N24 Fe5 2.213(7) . ?
N25 Fe5 2.162(7) . ?
N27 Fe5 2.175(6) . ?
N28 Fe6 2.193(6) . ?
N30 Fe6 2.145(6) . ?
N31 Fe6 2.218(6) . ?
N33 Fe6 2.180(5) . ?
N34 Fe1 2.160(5) . ?
N36 Fe1 2.235(6) . ?
N37 Fe1 2.055(6) . ?
N38 Fe2 2.046(6) . ?
N39 Fe3 2.044(7) . ?
N40 Fe4 2.041(6) . ?
N41 Fe5 2.029(7) . ?
N42 Fe6 2.048(7) . ?
O1 Fe2 1.789(4) . ?
O1 Fe1 1.799(4) . ?
O2 Fe4 1.792(5) . ?
O2 Fe3 1.805(5) . ?
O3 Fe6 1.796(5) . ?
O3 Fe5 1.799(5) . ?
S100 C100 1.577(11) . ?
N100 C100 1.183(11) . ?
S300 C300 1.536(14) . ?
C300 N300 1.146(17) . ?
Cl1 O4P 1.392(7) . ?
Cl1 O1P 1.430(6) . ?
Cl1 O3P 1.445(7) . ?
Cl1 O2P 1.463(7) . ?
S200 C200 1.709(19) . ?
N200 C200 1.11(2) . ?
Cl2 O5P 1.391(13) . ?
Cl2 O7P 1.40(2) . ?
Cl2 O6P 1.41(2) . ?
Cl2 O8P 1.453(14) . ?
S250 C250 1.26(3) . ?
N250 C250 1.30(6) . ?
S500 C500 1.654(16) . ?
N500 C500 1.172(16) . ?
C5M O5M 1.25(3) . ?
S400 C400 1.77(2) . ?
C400 N400 1.00(2) . ?
Cl3 O9P 1.375(17) . ?
Cl3 O11P 1.404(13) . ?
Cl3 O12P 1.414(17) . ?
Cl3 O10P 1.42(2) . ?
O100 C102 1.33(2) . ?
O100 C103 1.39(3) . ?
C101 C102 1.520(16) . ?
C103 C104 1.565(18) . ?
C1M O1M 1.268(17) . ?
C2M O2M 1.323(18) . ?
C3M O2W 0.92(3) . ?
C4M O4M 1.65(4) . ?

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 C1 N2 110.0(7) . . ?
N2 C2 C4 104.9(7) . . ?
N2 C2 C3 123.9(8) . . ?
C4 C2 C3 131.2(9) . . ?
C2 C4 N1 109.3(7) . . ?
C2 C4 C5 132.6(8) . . ?
N1 C4 C5 117.4(6) . . ?
N3 C5 C4 119.1(6) . . ?
N3 C6 C7 109.5(5) . . ?
N4 C7 C6 111.2(5) . . ?
N4 C8 C9 119.8(6) . . ?
C10 C9 N6 109.6(6) . . ?
C10 C9 C8 132.8(7) . . ?
N6 C9 C8 117.4(6) . . ?
N5 C10 C9 104.4(7) . . ?
N5 C10 C11 124.8(7) . . ?
C9 C10 C11 130.8(8) . . ?
N6 C12 N5 111.4(7) . . ?
N7 C13 N8 111.0(7) . . ?
C16 C14 N8 105.2(6) . . ?
C16 C14 C15 134.1(7) . . ?
N8 C14 C15 120.7(7) . . ?
C14 C16 N7 109.5(6) . . ?
C14 C16 C17 133.5(7) . . ?
N7 C16 C17 116.9(6) . . ?
N9 C17 C16 118.7(6) . . ?
N9 C18 C19 113.5(6) . . ?
N10 C19 C18 112.4(6) . . ?
N10 C20 C21 118.4(7) . . ?
C22 C21 N12 109.5(7) . . ?
C22 C21 C20 134.0(8) . . ?
N12 C21 C20 116.3(7) . . ?
N11 C22 C21 105.0(8) . . ?
N11 C22 C23 124.1(9) . . ?
C21 C22 C23 130.8(10) . . ?
N12 C24 N11 110.8(9) . . ?
N13 C25 N14 112.9(8) . . ?
N14 C26 C28 106.1(7) . . ?
N14 C26 C27 124.3(8) . . ?
C28 C26 C27 129.5(9) . . ?
C26 C28 N13 108.6(7) . . ?
C26 C28 C29 133.3(7) . . ?
N13 C28 C29 118.0(6) . . ?
N15 C29 C28 118.9(6) . . ?
N15 C30 C31 111.5(6) . . ?
N16 C31 C30 112.6(6) . . ?
N16 C32 C33 119.3(7) . . ?
C34 C33 N18 109.4(7) . . ?
C34 C33 C32 134.3(7) . . ?
N18 C33 C32 116.3(7) . . ?
N17 C34 C33 105.7(7) . . ?
N17 C34 C35 123.2(7) . . ?
C33 C34 C35 131.1(8) . . ?
N18 C36 N17 111.2(7) . . ?
N19 C37 N20 110.9(7) . . ?
N20 C38 C40 103.0(7) . . ?
N20 C38 C39 123.0(7) . . ?
C40 C38 C39 133.9(8) . . ?
N19 C40 C38 110.8(7) . . ?
N19 C40 C41 116.1(6) . . ?
C38 C40 C41 133.0(7) . . ?
N21 C41 C40 118.3(7) . . ?
N21 C42 C43 112.0(6) . . ?
N22 C43 C42 113.4(7) . . ?
N22 C44 C45 118.7(9) . . ?
C46B C45 N24 123.2(17) . . ?
C46B C45 C44 117.4(16) . . ?
N24 C45 C44 118.8(9) . . ?
N24 C45 C46A 99.4(15) . . ?
C44 C45 C46A 141.8(15) . . ?
C46B C45 C48B 85.1(15) . . ?
N24 C45 C48B 39.0(8) . . ?
C44 C45 C48B 157.5(10) . . ?
C46B C45 N23B 43.0(13) . . ?
N24 C45 N23B 80.9(10) . . ?
C44 C45 N23B 160.3(11) . . ?
C48B C45 N23B 42.2(9) . . ?
C48A N23A C46A 111.1(16) . . ?
N23A C46A C45 110.1(17) . . ?
N23A C46A C47A 125(2) . . ?
C45 C46A C47A 124(3) . . ?
N23A C48A N24 101.6(15) . . ?
C46B N23B C48B 111(2) . . ?
C46B N23B C45 42.7(13) . . ?
C48B N23B C45 68.0(14) . . ?
C45 C46B N23B 94(2) . . ?
C45 C46B C47B 145(3) . . ?
N23B C46B C47B 121(2) . . ?
N24 C48B N23B 115(2) . . ?
N24 C48B C45 46.0(10) . . ?
N23B C48B C45 69.8(14) . . ?
N26A C49A N25 113.6(16) . . ?
N26A C50A C52 102.5(14) . . ?
N26A C50A C51A 121.3(16) . . ?
C52 C50A C51A 135.9(15) . . ?
C50A N26A C49A 110.1(17) . . ?
N25 C49B N26B 107.7(16) . . ?
N26B C50B C52 111.5(19) . . ?
N26B C50B C51B 121(2) . . ?
C52 C50B C51B 125(2) . . ?
C50B N26B C49B 106.2(19) . . ?
N25 C52 C50B 99.9(12) . . ?
N25 C52 C53 117.6(8) . . ?
C50B C52 C53 134.9(13) . . ?
N25 C52 C50A 113.1(10) . . ?
C53 C52 C50A 127.3(11) . . ?
N27 C53 C52 119.4(8) . . ?
N27 C54 C55 114.0(6) . . ?
N28 C55 C54 112.6(6) . . ?
N28 C56 C57 119.9(6) . . ?
C58 C57 N30 108.5(6) . . ?
C58 C57 C56 134.7(7) . . ?
N30 C57 C56 116.8(6) . . ?
N29 C58 C57 105.9(6) . . ?
N29 C58 C59 123.2(7) . . ?
C57 C58 C59 130.8(8) . . ?
N30 C60 N29 110.7(7) . . ?
N31 C61 N32 111.9(7) . . ?
N32 C62 C64 104.3(7) . . ?
N32 C62 C63 122.6(7) . . ?
C64 C62 C63 133.2(7) . . ?
N31 C64 C62 110.1(6) . . ?
N31 C64 C65 117.6(6) . . ?
C62 C64 C65 132.2(7) . . ?
N33 C65 C64 117.6(6) . . ?
N33 C66 C67 110.3(5) . . ?
N34 C67 C66 110.6(5) . . ?
N34 C68 C69 118.4(6) . . ?
C70 C69 N36 110.0(7) . . ?
C70 C69 C68 133.1(7) . . ?
N36 C69 C68 116.8(6) . . ?
N35 C70 C69 104.6(7) . . ?
N35 C70 C71 123.8(8) . . ?
C69 C70 C71 131.3(8) . . ?
N36 C72 N35 110.3(7) . . ?
N37 C73 S1 178.6(6) . . ?
N38 C74 S2 177.3(9) . . ?
N39 C75 S3 177.6(8) . . ?
N40 C76 S4 179.5(9) . . ?
N41 C77 S5 179.4(8) . . ?
N42 C78 S6 178.1(9) . . ?
C1 N1 C4 105.5(6) . . ?
C1 N1 Fe1 143.1(5) . . ?
C4 N1 Fe1 111.2(4) . . ?
C1 N2 C2 110.3(7) . . ?
C5 N3 C6 117.0(6) . . ?
C5 N3 Fe1 114.9(4) . . ?
C6 N3 Fe1 128.0(4) . . ?
C8 N4 C7 118.0(6) . . ?
C8 N4 Fe2 113.5(5) . . ?
C7 N4 Fe2 128.5(4) . . ?
C12 N5 C10 109.1(6) . . ?
C12 N6 C9 105.5(6) . . ?
C12 N6 Fe2 142.8(5) . . ?
C9 N6 Fe2 111.3(4) . . ?
C13 N7 C16 105.7(6) . . ?
C13 N7 Fe2 141.6(5) . . ?
C16 N7 Fe2 112.6(4) . . ?
C13 N8 C14 108.7(6) . . ?
C17 N9 C18 120.1(6) . . ?
C17 N9 Fe2 116.6(4) . . ?
C18 N9 Fe2 122.8(4) . . ?
C20 N10 C19 119.6(6) . . ?
C20 N10 Fe3 116.4(5) . . ?
C19 N10 Fe3 123.8(4) . . ?
C22 N11 C24 109.3(8) . . ?
C24 N12 C21 105.3(7) . . ?
C24 N12 Fe3 141.7(6) . . ?
C21 N12 Fe3 112.8(5) . . ?
C25 N13 C28 104.4(6) . . ?
C25 N13 Fe3 143.0(6) . . ?
C28 N13 Fe3 112.1(5) . . ?
C25 N14 C26 108.0(7) . . ?
C29 N15 C30 118.4(6) . . ?
C29 N15 Fe3 113.7(5) . . ?
C30 N15 Fe3 127.9(5) . . ?
C32 N16 C31 118.9(6) . . ?
C32 N16 Fe4 113.9(5) . . ?
C31 N16 Fe4 127.1(5) . . ?
C36 N17 C34 108.9(7) . . ?
C36 N18 C33 104.8(6) . . ?
C36 N18 Fe4 141.4(5) . . ?
C33 N18 Fe4 113.3(5) . . ?
C37 N19 C40 105.6(6) . . ?
C37 N19 Fe4 141.2(5) . . ?
C40 N19 Fe4 113.1(4) . . ?
C37 N20 C38 109.6(7) . . ?
C41 N21 C42 119.4(6) . . ?
C41 N21 Fe4 116.4(5) . . ?
C42 N21 Fe4 124.1(4) . . ?
C44 N22 C43 121.8(8) . . ?
C44 N22 Fe5 115.5(7) . . ?
C43 N22 Fe5 122.6(5) . . ?
C48B N24 C45 95.0(13) . . ?
C45 N24 C48A 117.0(11) . . ?
C48B N24 Fe5 153.2(13) . . ?
C45 N24 Fe5 111.4(7) . . ?
C48A N24 Fe5 131.2(9) . . ?
C49B N25 C52 111.3(10) . . ?
C52 N25 C49A 100.1(11) . . ?
C49B N25 Fe5 131.9(10) . . ?
C52 N25 Fe5 111.8(6) . . ?
C49A N25 Fe5 144.9(9) . . ?
C53 N27 C54 119.0(7) . . ?
C53 N27 Fe5 114.2(6) . . ?
C54 N27 Fe5 126.7(5) . . ?
C56 N28 C55 118.9(6) . . ?
C56 N28 Fe6 113.8(5) . . ?
C55 N28 Fe6 127.2(5) . . ?
C60 N29 C58 107.7(6) . . ?
C60 N30 C57 107.1(6) . . ?
C60 N30 Fe6 139.7(5) . . ?
C57 N30 Fe6 113.1(4) . . ?
C61 N31 C64 105.3(6) . . ?
C61 N31 Fe6 142.2(5) . . ?
C64 N31 Fe6 112.0(4) . . ?
C62 N32 C61 108.4(6) . . ?
C65 N33 C66 119.5(6) . . ?
C65 N33 Fe6 117.3(5) . . ?
C66 N33 Fe6 123.1(4) . . ?
C68 N34 C67 118.9(6) . . ?
C68 N34 Fe1 116.9(5) . . ?
C67 N34 Fe1 123.7(4) . . ?
C72 N35 C70 108.9(6) . . ?
C72 N36 C69 106.1(6) . . ?
C72 N36 Fe1 140.3(5) . . ?
C69 N36 Fe1 111.3(4) . . ?
C73 N37 Fe1 163.6(6) . . ?
C74 N38 Fe2 162.9(7) . . ?
C75 N39 Fe3 151.4(6) . . ?
C76 N40 Fe4 163.9(6) . . ?
C77 N41 Fe5 161.4(6) . . ?
C78 N42 Fe6 166.1(7) . . ?
Fe2 O1 Fe1 133.9(3) . . ?
Fe4 O2 Fe3 132.8(3) . . ?
Fe6 O3 Fe5 133.0(3) . . ?
N100 C100 S100 178.9(9) . . ?
N300 C300 S300 177.9(16) . . ?
O4P Cl1 O1P 111.6(5) . . ?
O4P Cl1 O3P 110.4(5) . . ?
O1P Cl1 O3P 111.8(4) . . ?
O4P Cl1 O2P 108.7(5) . . ?
O1P Cl1 O2P 109.6(4) . . ?
O3P Cl1 O2P 104.5(5) . . ?
N200 C200 S200 175.0(18) . . ?
O5P Cl2 O7P 115.6(10) . . ?
O5P Cl2 O6P 106.6(11) . . ?
O7P Cl2 O6P 108.0(12) . . ?
O5P Cl2 O8P 101.6(8) . . ?
O7P Cl2 O8P 115.2(10) . . ?
O6P Cl2 O8P 109.3(11) . . ?
S250 C250 N250 157(4) . . ?
N500 C500 S500 152(3) . . ?
N400 C400 S400 175(3) . . ?
O9P Cl3 O11P 110.5(9) . . ?
O9P Cl3 O12P 108.8(10) . . ?
O11P Cl3 O12P 117.8(9) . . ?
O9P Cl3 O10P 111.4(12) . . ?
O11P Cl3 O10P 106.1(11) . . ?
O12P Cl3 O10P 102.0(12) . . ?
O1 Fe1 N37 94.4(2) . . ?
O1 Fe1 N34 96.4(2) . . ?
N37 Fe1 N34 94.3(2) . . ?
O1 Fe1 N3 102.2(2) . . ?
N37 Fe1 N3 91.4(2) . . ?
N34 Fe1 N3 160.0(2) . . ?
O1 Fe1 N1 97.0(2) . . ?
N37 Fe1 N1 165.2(2) . . ?
N34 Fe1 N1 93.7(2) . . ?
N3 Fe1 N1 77.0(2) . . ?
O1 Fe1 N36 171.2(2) . . ?
N37 Fe1 N36 83.8(2) . . ?
N34 Fe1 N36 75.1(2) . . ?
N3 Fe1 N36 86.5(2) . . ?
N1 Fe1 N36 86.3(2) . . ?
O1 Fe2 N38 95.7(2) . . ?
O1 Fe2 N6 97.6(2) . . ?
N38 Fe2 N6 165.7(2) . . ?
O1 Fe2 N9 97.1(2) . . ?
N38 Fe2 N9 97.3(2) . . ?
N6 Fe2 N9 86.1(2) . . ?
O1 Fe2 N4 102.5(2) . . ?
N38 Fe2 N4 95.4(2) . . ?
N6 Fe2 N4 76.8(2) . . ?
N9 Fe2 N4 155.5(2) . . ?
O1 Fe2 N7 172.2(2) . . ?
N38 Fe2 N7 85.5(2) . . ?
N6 Fe2 N7 82.0(2) . . ?
N9 Fe2 N7 75.1(2) . . ?
N4 Fe2 N7 85.1(2) . . ?
O2 Fe3 N39 98.4(2) . . ?
O2 Fe3 N13 94.5(2) . . ?
N39 Fe3 N13 164.6(2) . . ?
O2 Fe3 N10 96.5(2) . . ?
N39 Fe3 N10 94.3(2) . . ?
N13 Fe3 N10 92.6(2) . . ?
O2 Fe3 N12 171.2(2) . . ?
N39 Fe3 N12 85.8(3) . . ?
N13 Fe3 N12 82.6(2) . . ?
N10 Fe3 N12 75.4(2) . . ?
O2 Fe3 N15 101.2(2) . . ?
N39 Fe3 N15 92.6(2) . . ?
N13 Fe3 N15 76.5(2) . . ?
N10 Fe3 N15 159.8(2) . . ?
N12 Fe3 N15 86.2(2) . . ?
O2 Fe4 N40 97.4(2) . . ?
O2 Fe4 N18 92.5(2) . . ?
N40 Fe4 N18 167.6(2) . . ?
O2 Fe4 N21 98.0(2) . . ?
N40 Fe4 N21 94.6(2) . . ?
N18 Fe4 N21 91.4(2) . . ?
O2 Fe4 N19 173.3(2) . . ?
N40 Fe4 N19 85.8(2) . . ?
N18 Fe4 N19 85.3(2) . . ?
N21 Fe4 N19 75.7(2) . . ?
O2 Fe4 N16 99.1(2) . . ?
N40 Fe4 N16 94.0(2) . . ?
N18 Fe4 N16 77.0(2) . . ?
N21 Fe4 N16 159.6(2) . . ?
N19 Fe4 N16 86.5(2) . . ?
O3 Fe5 N41 97.5(2) . . ?
O3 Fe5 N22 97.6(3) . . ?
N41 Fe5 N22 93.4(3) . . ?
O3 Fe5 N25 96.9(3) . . ?
N41 Fe5 N25 165.2(3) . . ?
N22 Fe5 N25 88.4(3) . . ?
O3 Fe5 N27 100.6(2) . . ?
N41 Fe5 N27 96.8(3) . . ?
N22 Fe5 N27 157.8(3) . . ?
N25 Fe5 N27 77.0(3) . . ?
O3 Fe5 N24 172.8(3) . . ?
N41 Fe5 N24 85.1(3) . . ?
N22 Fe5 N24 75.6(3) . . ?
N25 Fe5 N24 81.1(3) . . ?
N27 Fe5 N24 85.7(3) . . ?
O3 Fe6 N42 97.2(2) . . ?
O3 Fe6 N30 95.1(2) . . ?
N42 Fe6 N30 165.5(2) . . ?
O3 Fe6 N33 95.2(2) . . ?
N42 Fe6 N33 98.9(2) . . ?
N30 Fe6 N33 87.6(2) . . ?
O3 Fe6 N28 100.3(2) . . ?
N42 Fe6 N28 94.0(2) . . ?
N30 Fe6 N28 76.2(2) . . ?
N33 Fe6 N28 158.3(2) . . ?
O3 Fe6 N31 169.8(2) . . ?
N42 Fe6 N31 88.1(2) . . ?
N30 Fe6 N31 81.0(2) . . ?
N33 Fe6 N31 75.2(2) . . ?
N28 Fe6 N31 88.0(2) . . ?
C102 O100 C103 113.6(16) . . ?
O100 C102 C101 103.9(14) . . ?
O100 C103 C104 115(2) . . ?

_refine_diff_density_max         1.382
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-4


_database_code_depnum_ccdc_archive 'CCDC 973767'

data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Fe4 N15.50 O7.70 S7'
_chemical_formula_weight         1248.76

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   20.2912(6)
_cell_length_b                   11.7876(5)
_cell_length_c                   22.1837(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.084(3)
_cell_angle_gamma                90
_cell_volume                     5253.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7286
_cell_measurement_theta_min      2.9380
_cell_measurement_theta_max      30.4158

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.422
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            28735
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12046
_reflns_number_gt                8545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Three DFIX constraints were used to fix distances in one acetonitrile disordered solvent molecule
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+17.9267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12046
_refine_ls_number_parameters     651
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7447(2) 0.3960(5) 0.8600(2) 0.0333(12) Uani 1 1 d . . . . .
H1 H 0.7117 0.4234 0.8827 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7280(3) 0.3787(5) 0.7968(2) 0.0393(14) Uani 1 1 d . . . . .
H2 H 0.6841 0.3938 0.7774 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7748(3) 0.3405(5) 0.7641(2) 0.0394(13) Uani 1 1 d . . . . .
H3 H 0.7639 0.3278 0.7215 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8392(3) 0.3197(5) 0.7932(2) 0.0363(12) Uani 1 1 d . . . . .
H4 H 0.8728 0.2941 0.7707 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8532(2) 0.3369(5) 0.8550(2) 0.0274(10) Uani 1 1 d . . . . .
C6 C 0.9186(2) 0.3164(4) 0.8904(2) 0.0263(10) Uani 1 1 d . . . . .
H6 H 0.9540 0.2883 0.8708 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9943(2) 0.3117(5) 0.9816(2) 0.0296(11) Uani 1 1 d . . . . .
H7A H 1.0034 0.3652 1.0162 0.036 Uiso 1 1 calc R U . . .
H7B H 1.0286 0.3235 0.9547 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9990(2) 0.1895(5) 1.0060(2) 0.0278(11) Uani 1 1 d . . . . .
H8A H 0.9919 0.1358 0.9714 0.033 Uiso 1 1 calc R U . . .
H8B H 1.0441 0.1762 1.0283 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9666(2) 0.1842(4) 1.1039(2) 0.0270(10) Uani 1 1 d . . . . .
H9 H 1.0108 0.2061 1.1193 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9172(2) 0.1680(4) 1.1451(2) 0.0272(10) Uani 1 1 d . . . . .
C11 C 0.9331(3) 0.1802(5) 1.2077(2) 0.0372(13) Uani 1 1 d . . . . .
H11 H 0.9771 0.1989 1.2254 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8829(3) 0.1643(6) 1.2440(2) 0.0430(14) Uani 1 1 d . . . . .
H12 H 0.8926 0.1712 1.2870 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8198(3) 0.1390(5) 1.2173(2) 0.0374(13) Uani 1 1 d . . . . .
H13 H 0.7848 0.1300 1.2413 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8076(3) 0.1263(5) 1.1538(2) 0.0324(12) Uani 1 1 d . . . . .
H14 H 0.7639 0.1071 1.1353 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7635(3) 0.4237(5) 1.1488(2) 0.0395(14) Uani 1 1 d . . . . .
H15 H 0.7971 0.4465 1.1255 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7797(3) 0.4141(6) 1.2123(3) 0.0508(17) Uani 1 1 d . . . . .
H16 H 0.8234 0.4307 1.2316 0.061 Uiso 1 1 calc R U . . .
C17 C 0.7317(4) 0.3807(6) 1.2455(3) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.7421 0.3723 1.2884 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6684(4) 0.3590(6) 1.2173(3) 0.0543(18) Uani 1 1 d . . . . .
H18 H 0.6343 0.3377 1.2404 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6550(3) 0.3688(5) 1.1544(2) 0.0381(13) Uani 1 1 d . . . . .
C20 C 0.5901(3) 0.3475(5) 1.1200(3) 0.0414(14) Uani 1 1 d . . . . .
H20 H 0.5541 0.3255 1.1405 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5154(2) 0.3306(6) 1.0288(3) 0.0424(15) Uani 1 1 d . . . . .
H21A H 0.5069 0.3788 0.9920 0.051 Uiso 1 1 calc R U . . .
H21B H 0.4809 0.3481 1.0549 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5097(2) 0.2053(6) 1.0099(3) 0.0427(15) Uani 1 1 d . . . . .
H22A H 0.5144 0.1576 1.0469 0.051 Uiso 1 1 calc R U . . .
H22B H 0.4649 0.1916 0.9871 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5424(2) 0.1649(5) 0.9139(3) 0.0360(13) Uani 1 1 d . . . . .
H23 H 0.4977 0.1802 0.8968 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5916(2) 0.1348(4) 0.8748(2) 0.0299(11) Uani 1 1 d . . . . .
C25 C 0.5775(3) 0.1296(5) 0.8131(3) 0.0422(14) Uani 1 1 d . . . . .
H25 H 0.5333 0.1412 0.7936 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6284(3) 0.1072(6) 0.7787(2) 0.0440(15) Uani 1 1 d . . . . .
H26 H 0.6192 0.1037 0.7355 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6922(3) 0.0901(5) 0.8078(2) 0.0385(13) Uani 1 1 d . . . . .
H27 H 0.7279 0.0770 0.7852 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7033(3) 0.0926(5) 0.8720(2) 0.0307(11) Uani 1 1 d . . . . .
H28 H 0.7467 0.0776 0.8925 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8574(2) 0.6404(5) 0.9145(2) 0.0280(11) Uani 1 1 d . . . . .
C30 C 0.9366(2) 0.4582(4) 1.1094(2) 0.0258(10) Uani 1 1 d . . . . .
C31 C 0.5772(2) 0.4434(5) 0.8932(2) 0.0333(12) Uani 1 1 d . . . . .
C32 C 0.6462(3) 0.6649(5) 1.0723(2) 0.0330(12) Uani 1 1 d . . . . .
C34 C 0.8849(2) 0.0459(4) 0.8895(2) 0.0265(10) Uani 1 1 d . . . . .
C35 C 0.6167(3) 0.0779(5) 1.1323(3) 0.0378(13) Uani 1 1 d . . . . .
N1 N 0.80603(19) 0.3745(4) 0.88855(17) 0.0259(9) Uani 1 1 d . . . . .
N2 N 0.92829(18) 0.3363(4) 0.94755(17) 0.0246(9) Uani 1 1 d . . . . .
N3 N 0.94916(18) 0.1685(4) 1.04674(17) 0.0240(8) Uani 1 1 d . . . . .
N4 N 0.85503(19) 0.1402(4) 1.11857(17) 0.0254(9) Uani 1 1 d . . . . .
N5 N 0.7027(2) 0.4017(4) 1.12046(19) 0.0340(10) Uani 1 1 d . . . . .
N6 N 0.5810(2) 0.3581(4) 1.0620(2) 0.0360(11) Uani 1 1 d . . . . .
N7 N 0.55995(19) 0.1708(4) 0.9720(2) 0.0330(10) Uani 1 1 d . . . . .
N8 N 0.6537(2) 0.1160(4) 0.90496(19) 0.0294(9) Uani 1 1 d . . . . .
N9 N 0.8634(2) 0.5657(4) 0.9489(2) 0.0328(10) Uani 1 1 d . . . . .
N10 N 0.8995(2) 0.4440(4) 1.06422(19) 0.0307(9) Uani 1 1 d . . . . .
N11 N 0.6124(2) 0.4361(4) 0.93960(19) 0.0347(10) Uani 1 1 d . . . . .
N12 N 0.6437(2) 0.5802(5) 1.0460(2) 0.0431(12) Uani 1 1 d . . . . .
N13 N 0.8812(2) -0.0527(4) 1.0570(2) 0.0348(10) Uani 1 1 d . . . . .
N14 N 0.8689(2) 0.0628(4) 0.93713(18) 0.0304(10) Uani 1 1 d . . . . .
N15 N 0.6422(2) 0.0924(4) 1.0896(2) 0.0373(11) Uani 1 1 d . . . . .
O1 O 0.75658(15) 0.4694(3) 1.00381(15) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.81738(14) 0.2573(3) 1.00383(14) 0.0228(7) Uani 1 1 d . . . . .
O3 O 0.69306(15) 0.2644(3) 1.01101(15) 0.0262(7) Uani 1 1 d . . . . .
O4 O 0.75536(14) 0.0505(3) 1.01211(14) 0.0238(7) Uani 1 1 d . . . . .
S1 S 0.85085(7) 0.74838(13) 0.86804(6) 0.0391(3) Uani 1 1 d . . . . .
S2 S 0.98674(7) 0.47706(13) 1.17075(6) 0.0356(3) Uani 1 1 d . . . . .
S3 S 0.52901(9) 0.45245(17) 0.82904(7) 0.0556(5) Uani 1 1 d . . . . .
S4 S 0.65143(7) 0.78622(13) 1.10959(6) 0.0365(3) Uani 1 1 d . . . . .
S5A S 0.91505(10) -0.2151(2) 1.14909(9) 0.0343(5) Uani 0.7 1 d . . P A 1
C33A C 0.8965(4) -0.1177(10) 1.0971(5) 0.023(2) Uani 0.7 1 d . . P A 1
O5W O 0.7892(3) -0.3237(5) 1.0626(3) 0.0435(14) Uani 0.7 1 d . . P B 1
C33B C 0.8708(14) -0.137(3) 1.0818(16) 0.056(9) Uani 0.3 1 d . . P A 2
S5B S 0.8680(7) -0.2548(8) 1.1230(7) 0.143(6) Uani 0.3 1 d . . P A 2
S6 S 0.90834(8) 0.02487(13) 0.82355(6) 0.0399(3) Uani 1 1 d . . . . .
S7 S 0.57973(9) 0.05919(19) 1.19118(8) 0.0606(5) Uani 1 1 d . . . . .
Fe1 Fe 0.84269(3) 0.40878(6) 0.98435(3) 0.02306(17) Uani 1 1 d . . . . .
Fe2 Fe 0.66928(3) 0.41147(7) 1.02227(3) 0.02666(18) Uani 1 1 d . . . . .
Fe3 Fe 0.84824(3) 0.10386(6) 1.02132(3) 0.02124(16) Uani 1 1 d . . . . .
Fe4 Fe 0.66387(3) 0.11935(7) 1.00324(3) 0.02581(18) Uani 1 1 d . . . . .
O1W O 0.62530(18) -0.0495(4) 0.98876(19) 0.0437(10) Uani 1 1 d . . . . .
O2W O 0.7549(2) -0.1712(5) 0.9693(3) 0.0751(17) Uani 1 1 d . . . . .
O3W O 0.5470(6) 0.7412(11) 0.8005(5) 0.079(3) Uiso 0.5 1 d . . P . .
O6W O 0.6313(10) -0.1755(17) 0.8992(8) 0.123(6) Uiso 0.5 1 d . . P C 1
N1A N 0.6020(12) -0.162(2) 0.8724(12) 0.137(9) Uiso 0.5 1 d D . P D 2
C1A C 0.6677(13) -0.348(2) 0.8551(13) 0.136(9) Uiso 0.5 1 d D . P D 2
C2A C 0.6358(12) -0.241(2) 0.8648(12) 0.109(7) Uiso 0.5 1 d D . P D 2


_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 N1 1.339(6) . ?
C1 C2 1.408(7) . ?
C2 C3 1.352(8) . ?
C3 C4 1.396(7) . ?
C4 C5 1.375(7) . ?
C5 N1 1.366(6) . ?
C5 C6 1.465(7) . ?
C6 N2 1.278(6) . ?
C7 N2 1.471(6) . ?
C7 C8 1.536(8) . ?
C8 N3 1.470(6) . ?
C9 N3 1.282(6) . ?
C9 C10 1.459(7) . ?
C10 N4 1.356(6) . ?
C10 C11 1.388(7) . ?
C11 C12 1.397(8) . ?
C12 C13 1.366(8) . ?
C13 C14 1.403(7) . ?
C14 N4 1.334(6) . ?
C15 N5 1.330(7) . ?
C15 C16 1.404(8) . ?
C16 C17 1.360(10) . ?
C17 C18 1.371(10) . ?
C18 C19 1.389(8) . ?
C19 N5 1.363(7) . ?
C19 C20 1.449(8) . ?
C20 N6 1.279(7) . ?
C21 N6 1.465(7) . ?
C21 C22 1.535(9) . ?
C22 N7 1.467(7) . ?
C23 N7 1.289(7) . ?
C23 C24 1.456(7) . ?
C24 C25 1.359(7) . ?
C24 N8 1.360(6) . ?
C25 C26 1.394(9) . ?
C26 C27 1.379(8) . ?
C27 C28 1.408(7) . ?
C28 N8 1.353(6) . ?
C29 N9 1.160(7) . ?
C29 S1 1.632(5) . ?
C30 N10 1.178(6) . ?
C30 S2 1.596(5) . ?
C31 N11 1.171(7) . ?
C31 S3 1.612(5) . ?
C32 N12 1.155(7) . ?
C32 S4 1.648(6) . ?
C34 N14 1.165(6) . ?
C34 S6 1.620(5) . ?
C35 N15 1.154(7) . ?
C35 S7 1.610(5) . ?
N1 Fe1 2.188(4) . ?
N2 Fe1 2.194(4) . ?
N3 Fe3 2.183(4) . ?
N4 Fe3 2.185(4) . ?
N5 Fe2 2.191(4) . ?
N6 Fe2 2.196(4) . ?
N7 Fe4 2.210(4) . ?
N8 Fe4 2.161(4) . ?
N9 Fe1 2.075(5) . ?
N10 Fe1 2.017(4) . ?
N11 Fe2 2.046(4) . ?
N12 Fe2 2.139(5) . ?
N13 C33B 1.17(4) . ?
N13 C33A 1.181(13) . ?
N13 Fe3 2.081(5) . ?
N14 Fe3 2.029(4) . ?
N15 Fe4 2.049(4) . ?
O1 Fe1 1.991(3) . ?
O1 Fe2 1.994(3) . ?
O2 Fe1 1.924(3) . ?
O2 Fe3 1.936(3) . ?
O3 Fe4 1.810(4) . ?
O3 Fe2 1.826(4) . ?
O4 Fe3 1.970(3) . ?
O4 Fe4 2.010(3) . ?
S5A C33A 1.634(12) . ?
C33B S5B 1.67(4) . ?
Fe4 O1W 2.146(4) . ?
N1A C2A 1.178(15) . ?
C1A C2A 1.445(15) . ?

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 C1 C2 121.4(5) . . ?
C3 C2 C1 119.6(5) . . ?
C2 C3 C4 119.5(5) . . ?
C5 C4 C3 119.0(5) . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 114.4(4) . . ?
C4 C5 C6 123.7(5) . . ?
N2 C6 C5 120.2(4) . . ?
N2 C7 C8 111.9(4) . . ?
N3 C8 C7 111.1(4) . . ?
N3 C9 C10 118.8(4) . . ?
N4 C10 C11 122.0(5) . . ?
N4 C10 C9 116.1(4) . . ?
C11 C10 C9 121.9(5) . . ?
C10 C11 C12 118.5(5) . . ?
C13 C12 C11 119.7(5) . . ?
C12 C13 C14 118.7(5) . . ?
N4 C14 C13 122.4(5) . . ?
N5 C15 C16 121.9(6) . . ?
C17 C16 C15 118.9(6) . . ?
C16 C17 C18 120.2(6) . . ?
C17 C18 C19 118.8(7) . . ?
N5 C19 C18 121.7(6) . . ?
N5 C19 C20 115.0(5) . . ?
C18 C19 C20 123.4(6) . . ?
N6 C20 C19 120.2(5) . . ?
N6 C21 C22 112.2(5) . . ?
N7 C22 C21 113.1(5) . . ?
N7 C23 C24 119.5(5) . . ?
C25 C24 N8 122.4(5) . . ?
C25 C24 C23 123.1(5) . . ?
N8 C24 C23 114.4(4) . . ?
C24 C25 C26 119.6(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 118.5(5) . . ?
N8 C28 C27 121.7(5) . . ?
N9 C29 S1 177.8(5) . . ?
N10 C30 S2 179.8(6) . . ?
N11 C31 S3 179.5(6) . . ?
N12 C32 S4 178.7(6) . . ?
N14 C34 S6 178.6(5) . . ?
N15 C35 S7 178.8(5) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Fe1 126.3(3) . . ?
C5 N1 Fe1 114.9(3) . . ?
C6 N2 C7 118.4(4) . . ?
C6 N2 Fe1 115.0(3) . . ?
C7 N2 Fe1 126.6(3) . . ?
C9 N3 C8 117.9(4) . . ?
C9 N3 Fe3 115.1(3) . . ?
C8 N3 Fe3 127.0(3) . . ?
C14 N4 C10 118.7(4) . . ?
C14 N4 Fe3 127.2(4) . . ?
C10 N4 Fe3 113.7(3) . . ?
C15 N5 C19 118.6(5) . . ?
C15 N5 Fe2 126.7(4) . . ?
C19 N5 Fe2 114.8(4) . . ?
C20 N6 C21 118.4(5) . . ?
C20 N6 Fe2 115.0(4) . . ?
C21 N6 Fe2 126.6(3) . . ?
C23 N7 C22 118.0(4) . . ?
C23 N7 Fe4 114.6(4) . . ?
C22 N7 Fe4 127.3(3) . . ?
C28 N8 C24 118.4(4) . . ?
C28 N8 Fe4 125.2(3) . . ?
C24 N8 Fe4 116.3(3) . . ?
C29 N9 Fe1 156.5(4) . . ?
C30 N10 Fe1 174.4(4) . . ?
C31 N11 Fe2 175.1(5) . . ?
C32 N12 Fe2 159.0(4) . . ?
C33B N13 Fe3 149.6(14) . . ?
C33A N13 Fe3 153.9(7) . . ?
C34 N14 Fe3 174.4(4) . . ?
C35 N15 Fe4 165.9(4) . . ?
Fe1 O1 Fe2 138.91(19) . . ?
Fe1 O2 Fe3 145.42(17) . . ?
Fe4 O3 Fe2 145.15(18) . . ?
Fe3 O4 Fe4 137.56(19) . . ?
N13 C33A S5A 175.7(9) . . ?
N13 C33B S5B 171(3) . . ?
O2 Fe1 O1 90.82(14) . . ?
O2 Fe1 N10 97.55(16) . . ?
O1 Fe1 N10 98.42(16) . . ?
O2 Fe1 N9 170.67(16) . . ?
O1 Fe1 N9 89.56(16) . . ?
N10 Fe1 N9 91.61(18) . . ?
O2 Fe1 N1 88.96(15) . . ?
O1 Fe1 N1 95.05(14) . . ?
N10 Fe1 N1 164.92(16) . . ?
N9 Fe1 N1 81.72(16) . . ?
O2 Fe1 N2 88.43(14) . . ?
O1 Fe1 N2 170.29(14) . . ?
N10 Fe1 N2 91.27(16) . . ?
N9 Fe1 N2 89.63(17) . . ?
N1 Fe1 N2 75.26(15) . . ?
O3 Fe2 O1 92.16(14) . . ?
O3 Fe2 N11 97.98(18) . . ?
O1 Fe2 N11 99.97(16) . . ?
O3 Fe2 N12 173.71(17) . . ?
O1 Fe2 N12 89.14(18) . . ?
N11 Fe2 N12 87.84(19) . . ?
O3 Fe2 N5 92.03(16) . . ?
O1 Fe2 N5 93.58(15) . . ?
N11 Fe2 N5 162.79(16) . . ?
N12 Fe2 N5 81.75(18) . . ?
O3 Fe2 N6 91.65(17) . . ?
O1 Fe2 N6 168.11(16) . . ?
N11 Fe2 N6 90.64(17) . . ?
N12 Fe2 N6 85.90(19) . . ?
N5 Fe2 N6 75.03(17) . . ?
O2 Fe3 O4 89.99(14) . . ?
O2 Fe3 N14 98.12(16) . . ?
O4 Fe3 N14 98.43(15) . . ?
O2 Fe3 N13 169.29(16) . . ?
O4 Fe3 N13 90.47(17) . . ?
N14 Fe3 N13 92.40(18) . . ?
O2 Fe3 N3 89.47(14) . . ?
O4 Fe3 N3 170.77(14) . . ?
N14 Fe3 N3 90.77(16) . . ?
N13 Fe3 N3 88.36(17) . . ?
O2 Fe3 N4 89.33(15) . . ?
O4 Fe3 N4 95.26(14) . . ?
N14 Fe3 N4 164.38(16) . . ?
N13 Fe3 N4 79.96(17) . . ?
N3 Fe3 N4 75.52(15) . . ?
O3 Fe4 O4 94.98(14) . . ?
O3 Fe4 N15 99.67(18) . . ?
O4 Fe4 N15 99.34(15) . . ?
O3 Fe4 O1W 176.33(15) . . ?
O4 Fe4 O1W 87.28(15) . . ?
N15 Fe4 O1W 82.78(19) . . ?
O3 Fe4 N8 95.56(16) . . ?
O4 Fe4 N8 92.68(14) . . ?
N15 Fe4 N8 159.63(18) . . ?
O1W Fe4 N8 81.43(16) . . ?
O3 Fe4 N7 93.20(16) . . ?
O4 Fe4 N7 165.65(16) . . ?
N15 Fe4 N7 90.86(17) . . ?
O1W Fe4 N7 84.01(17) . . ?
N8 Fe4 N7 74.78(16) . . ?
N1A C2A C1A 171(3) . . ?

_refine_diff_density_max         2.229
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4




_database_code_depnum_ccdc_archive 'CCDC 973768'

data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H86 Fe6 N48 O25 S6'
_chemical_formula_weight         2513.20

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'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           ?
_space_group_name_H-M_alt        Pbna
_space_group_name_Hall           ?

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.5153(4)
_cell_length_b                   25.8550(9)
_cell_length_c                   26.6761(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10701.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3885
_cell_measurement_theta_min      3.4050
_cell_measurement_theta_max      22.5780

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             5096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            42210
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12255
_reflns_number_gt                5927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Two constraints were used: A SIMU constraint for the five atoms of one imidazole ring and a DFIX constraint for the distance of a disordered methanol molecule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+28.0432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12255
_refine_ls_number_parameters     683
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group

C1 C 0.7051(5) 0.4000(3) 0.5849(3) 0.0447(17) Uani 1 1 d . . . . .
H1 H 0.6922 0.3938 0.5505 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7051(6) 0.4358(3) 0.6593(3) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.6930 0.4580 0.6868 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7600(5) 0.3946(3) 0.6594(3) 0.0430(17) Uani 1 1 d . . . . .
C4 C 0.8081(5) 0.3692(3) 0.6978(3) 0.0485(19) Uani 1 1 d . . . . .
H4 H 0.8127 0.3838 0.7303 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8871(5) 0.2983(3) 0.7285(3) 0.0451(18) Uani 1 1 d . . . . .
H5A H 0.9099 0.3234 0.7532 0.054 Uiso 1 1 calc R U . . .
H5B H 0.9362 0.2782 0.7150 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8247(5) 0.2617(3) 0.7545(3) 0.0506(19) Uani 1 1 d . . . . .
H6A H 0.8536 0.2451 0.7834 0.061 Uiso 1 1 calc R U . . .
H6B H 0.7747 0.2815 0.7674 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8395(4) 0.1820(3) 0.7151(3) 0.0447(18) Uani 1 1 d . . . . .
H7 H 0.8878 0.1766 0.7364 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8176(5) 0.1440(3) 0.6779(3) 0.0442(17) Uani 1 1 d . . . . .
C9 C 0.8530(5) 0.0986(3) 0.6620(3) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.9024 0.0822 0.6758 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7417(5) 0.1163(3) 0.6157(3) 0.0468(18) Uani 1 1 d . . . . .
H10 H 0.6988 0.1134 0.5904 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6190(5) 0.1467(3) 0.7583(3) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.6589 0.1547 0.7841 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5139(5) 0.1077(3) 0.7173(3) 0.0510(19) Uani 1 1 d . . . . .
H12 H 0.4685 0.0849 0.7082 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5457(4) 0.1489(3) 0.6901(3) 0.0456(18) Uani 1 1 d . . . . .
C14 C 0.5254(4) 0.1679(3) 0.6415(3) 0.0408(17) Uani 1 1 d . . . . .
H14 H 0.4788 0.1539 0.6228 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5545(4) 0.2232(2) 0.5727(2) 0.0340(15) Uani 1 1 d . . . . .
H15A H 0.5007 0.2072 0.5602 0.041 Uiso 1 1 calc R U . . .
H15B H 0.6021 0.2123 0.5504 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5459(4) 0.2813(2) 0.5709(3) 0.0389(16) Uani 1 1 d . . . . .
H16A H 0.5926 0.2970 0.5911 0.047 Uiso 1 1 calc R U . . .
H16B H 0.5529 0.2930 0.5358 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4610(7) 0.3337(3) 0.6240(3) 0.067(3) Uani 1 1 d . . . . .
H17 H 0.5127 0.3453 0.6394 0.080 Uiso 1 1 calc R U . . .
C18 C 0.3784(10) 0.3545(4) 0.6385(4) 0.100(4) Uani 1 1 d . U . . .
C19 C 0.3602(11) 0.3988(5) 0.6678(4) 0.132(6) Uani 1 1 d . U . . .
H19 H 0.3991 0.4203 0.6857 0.158 Uiso 1 1 calc R U . . .
C20 C 0.2433(10) 0.3645(7) 0.6333(5) 0.143(7) Uani 1 1 d . U . . .
H20 H 0.1845 0.3603 0.6243 0.172 Uiso 1 1 calc R U . . .
C21 C 0.4116(6) 0.3979(3) 0.5191(3) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.4681 0.3964 0.5327 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2967(6) 0.4280(3) 0.4812(3) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.2574 0.4496 0.4636 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2832(5) 0.3787(3) 0.4971(3) 0.054(2) Uani 1 1 d . . . . .
C24 C 0.2080(5) 0.3451(4) 0.4974(3) 0.066(3) Uani 1 1 d . . . . .
H24 H 0.1567 0.3546 0.4804 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1367(5) 0.2682(4) 0.5223(5) 0.107(5) Uani 1 1 d . . . . .
H25A H 0.0839 0.2896 0.5216 0.128 Uiso 1 1 calc R U . . .
H25B H 0.1363 0.2477 0.5537 0.128 Uiso 1 1 calc R U . . .
C26 C 0.7584(4) 0.2790(2) 0.4972(2) 0.0346(15) Uani 1 1 d . . . . .
H26A H 0.7672 0.2879 0.4615 0.041 Uiso 1 1 calc R U . . .
H26B H 0.7014 0.2926 0.5075 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8772(4) 0.3354(2) 0.5057(2) 0.0338(14) Uani 1 1 d . . . . .
H27 H 0.8755 0.3399 0.4704 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9387(4) 0.3639(3) 0.5363(2) 0.0362(15) Uani 1 1 d . . . . .
C29 C 0.9952(4) 0.4020(3) 0.5251(3) 0.0405(16) Uani 1 1 d . . . . .
H29 H 1.0073 0.4158 0.4929 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9940(4) 0.3883(3) 0.6063(3) 0.0420(17) Uani 1 1 d . . . . .
H30 H 1.0074 0.3916 0.6409 0.050 Uiso 1 1 calc R U . . .
C101 C 0.9727(4) 0.2122(3) 0.6110(2) 0.0400(16) Uani 1 1 d . . . . .
C102 C 0.6105(5) 0.3211(3) 0.7276(3) 0.0486(19) Uani 1 1 d . . . . .
C103 C 0.3004(5) 0.1845(3) 0.6179(3) 0.053(2) Uani 1 1 d . . . . .
N1 N 0.7582(4) 0.3717(2) 0.6120(2) 0.0384(13) Uani 1 1 d . . . . .
N2 N 0.6711(4) 0.4390(2) 0.6125(2) 0.0571(18) Uani 1 1 d . . . . .
H2A H 0.6337 0.4623 0.6021 0.068 Uiso 1 1 calc R U . . .
N3 N 0.8449(4) 0.3264(2) 0.6873(2) 0.0393(13) Uani 1 1 d . . . . .
N4 N 0.7949(4) 0.2222(2) 0.7195(2) 0.0420(14) Uani 1 1 d . . . . .
N5 N 0.8055(4) 0.0813(2) 0.6234(2) 0.0518(16) Uani 1 1 d . . . . .
H5 H 0.8142 0.0527 0.6063 0.062 Uiso 1 1 calc R U . . .
N6 N 0.7469(4) 0.1544(2) 0.6478(2) 0.0412(14) Uani 1 1 d . . . . .
N7 N 0.6116(4) 0.1724(2) 0.7162(2) 0.0427(14) Uani 1 1 d . . . . .
N8 N 0.5613(4) 0.1069(3) 0.7598(3) 0.0601(19) Uani 1 1 d . . . . .
H8 H 0.5558 0.0845 0.7844 0.072 Uiso 1 1 calc R U . . .
N9 N 0.5716(3) 0.20451(19) 0.62352(19) 0.0299(11) Uani 1 1 d . . . . .
N10 N 0.4625(4) 0.2993(2) 0.5899(2) 0.0455(15) Uani 1 1 d . . . . .
N11 N 0.2716(11) 0.4027(6) 0.6638(5) 0.174(7) Uani 1 1 d . U . . .
H11A H 0.2391 0.4261 0.6785 0.209 Uiso 1 1 calc R U . . .
N12 N 0.3058(7) 0.3334(4) 0.6171(4) 0.111(4) Uani 1 1 d . U . . .
N13 N 0.3560(4) 0.3596(3) 0.5206(2) 0.0519(17) Uani 1 1 d . . . . .
N14 N 0.3777(5) 0.4397(2) 0.4957(3) 0.064(2) Uani 1 1 d . . . . .
H14A H 0.4040 0.4694 0.4909 0.077 Uiso 1 1 calc R U . . .
N15 N 0.2132(4) 0.3020(3) 0.5215(3) 0.080(3) Uani 1 1 d . . . . .
N16 N 0.8257(3) 0.3041(2) 0.52741(19) 0.0322(12) Uani 1 1 d . . . . .
N17 N 1.0308(4) 0.4164(2) 0.5687(2) 0.0437(15) Uani 1 1 d . . . . .
H17A H 1.0712 0.4400 0.5725 0.052 Uiso 1 1 calc R U . . .
N18 N 0.9369(3) 0.3561(2) 0.5874(2) 0.0380(13) Uani 1 1 d . . . . .
N101 N 0.9223(4) 0.2456(2) 0.6122(2) 0.0416(14) Uani 1 1 d . . . . .
N102 N 0.6304(4) 0.2850(2) 0.7047(2) 0.0455(15) Uani 1 1 d . . . . .
N103 N 0.3057(4) 0.2227(3) 0.5947(3) 0.076(2) Uani 1 1 d . . . . .
O1 O 0.7370(3) 0.26138(17) 0.61777(16) 0.0356(10) Uani 1 1 d . . . . .
O2 O 0.3828(4) 0.2500 0.5000 0.0490(18) Uani 1 2 d S T P . .
S101 S 1.04132(14) 0.16469(9) 0.60904(9) 0.0631(6) Uani 1 1 d . . . . .
S102 S 0.57982(17) 0.37218(10) 0.75844(10) 0.0797(8) Uani 1 1 d . . . . .
S103 S 0.29503(13) 0.13222(8) 0.65073(8) 0.0551(5) Uani 1 1 d . . . . .
Fe1 Fe 0.83110(6) 0.30141(4) 0.60937(3) 0.0331(2) Uani 1 1 d . . . . .
Fe2 Fe 0.68528(6) 0.22577(4) 0.66715(3) 0.0350(3) Uani 1 1 d . . . . .
Fe3 Fe 0.34005(7) 0.28434(5) 0.55266(5) 0.0581(4) Uani 1 1 d . . . . .
N201 N 0.5933(4) 0.4318(3) 0.4761(3) 0.0577(18) Uani 1 1 d . . . . .
O201 O 0.6078(3) 0.38391(19) 0.47893(19) 0.0528(13) Uani 1 1 d . . . . .
O202 O 0.5782(4) 0.4578(2) 0.5155(2) 0.0615(15) Uani 1 1 d . . . . .
O203 O 0.5927(5) 0.4529(3) 0.4344(2) 0.094(2) Uani 1 1 d . . . . .
N202 N 0.8429(4) 0.0120(3) 0.5210(3) 0.0556(17) Uani 1 1 d . . . . .
O204 O 0.8778(4) -0.0118(2) 0.4868(2) 0.0654(16) Uani 1 1 d . . . . .
O205 O 0.8556(4) -0.0012(2) 0.5663(2) 0.0701(17) Uani 1 1 d . . . . .
O206 O 0.7929(4) 0.0487(2) 0.5122(2) 0.0712(17) Uani 1 1 d . . . . .
N203 N 0.8604(7) 0.5113(3) 0.2831(4) 0.086(3) Uani 1 1 d . . . . .
O207 O 0.8941(5) 0.5267(2) 0.3235(2) 0.080(2) Uani 1 1 d . . . . .
O208 O 0.7802(5) 0.5183(3) 0.2743(3) 0.092(2) Uani 1 1 d . . . . .
O209 O 0.9062(6) 0.4891(3) 0.2509(3) 0.113(3) Uani 1 1 d . . . . .
C501 C 0.5757(9) 0.5274(5) 0.6135(5) 0.043(3) Uiso 0.5 1 d D . P . .
O501 O 0.5091(9) 0.4901(6) 0.6247(5) 0.099(5) Uiso 0.5 1 d D . P . .
C502 C 1.0947(8) 0.4768(4) 0.3751(4) 0.096(3) Uiso 1 1 d . . . . .
O502 O 1.0532(5) 0.4768(3) 0.3249(3) 0.097(2) Uiso 1 1 d . . . . .
O301 O 0.4118(9) 0.4870(6) 0.7188(5) 0.094(4) Uiso 0.5 1 d . . P . .


_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 N1 1.318(9) . ?
C1 N2 1.358(9) . ?
C2 N2 1.357(10) . ?
C2 C3 1.364(10) . ?
C3 N1 1.396(8) . ?
C3 C4 1.427(10) . ?
C4 N3 1.274(9) . ?
C5 N3 1.471(8) . ?
C5 C6 1.521(10) . ?
C6 N4 1.460(9) . ?
C7 N4 1.255(9) . ?
C7 C8 1.437(10) . ?
C8 C9 1.364(10) . ?
C8 N6 1.387(8) . ?
C9 N5 1.343(10) . ?
C10 N6 1.309(9) . ?
C10 N5 1.357(9) . ?
C11 N7 1.310(9) . ?
C11 N8 1.365(10) . ?
C12 N8 1.351(9) . ?
C12 C13 1.380(10) . ?
C13 N7 1.378(9) . ?
C13 C14 1.421(10) . ?
C14 N9 1.279(8) . ?
C15 N9 1.462(8) . ?
C15 C16 1.508(9) . ?
C16 N10 1.466(8) . ?
C17 N10 1.270(10) . ?
C17 C18 1.443(14) . ?
C18 N12 1.375(17) . ?
C18 C19 1.414(15) . ?
C19 N11 1.38(2) . ?
C20 N12 1.333(14) . ?
C20 N11 1.35(2) . ?
C21 N13 1.314(10) . ?
C21 N14 1.354(9) . ?
C22 N14 1.350(11) . ?
C22 C23 1.359(11) . ?
C23 N13 1.383(9) . ?
C23 C24 1.456(12) . ?
C24 N15 1.287(10) . ?
C25 N15 1.475(12) . ?
C25 C25 1.52(2) 3_556 ?
C26 N16 1.470(8) . ?
C26 C26 1.505(12) 3_556 ?
C27 N16 1.275(8) . ?
C27 C28 1.456(9) . ?
C28 C29 1.351(9) . ?
C28 N18 1.379(8) . ?
C29 N17 1.340(9) . ?
C30 N18 1.316(8) . ?
C30 N17 1.362(8) . ?
C101 N101 1.164(8) . ?
C101 S101 1.627(8) . ?
C102 N102 1.156(9) . ?
C102 S102 1.628(9) . ?
C103 N103 1.167(10) . ?
C103 S103 1.614(9) . ?
N1 Fe1 2.142(6) . ?
N3 Fe1 2.188(6) . ?
N4 Fe2 2.203(6) . ?
N6 Fe2 2.140(6) . ?
N7 Fe2 2.219(5) . ?
N9 Fe2 2.184(5) . ?
N10 Fe3 2.179(7) . ?
N12 Fe3 2.201(11) . ?
N13 Fe3 2.139(7) . ?
N15 Fe3 2.185(7) . ?
N16 Fe1 2.189(5) . ?
N18 Fe1 2.245(5) . ?
N101 Fe1 2.023(6) . ?
N102 Fe2 2.019(6) . ?
N103 Fe3 2.021(7) . ?
O1 Fe2 1.796(4) . ?
O1 Fe1 1.804(4) . ?
O2 Fe3 1.789(3) 3_556 ?
O2 Fe3 1.789(3) . ?
N201 O203 1.240(8) . ?
N201 O201 1.260(8) . ?
N201 O202 1.267(8) . ?
N202 O204 1.228(8) . ?
N202 O206 1.249(8) . ?
N202 O205 1.270(8) . ?
N203 O209 1.254(10) . ?
N203 O207 1.263(10) . ?
N203 O208 1.278(11) . ?
C501 O501 1.445(14) . ?
C502 O502 1.486(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

N1 C1 N2 110.9(7) . . ?
N2 C2 C3 107.0(7) . . ?
C2 C3 N1 108.5(6) . . ?
C2 C3 C4 133.4(7) . . ?
N1 C3 C4 117.8(6) . . ?
N3 C4 C3 118.5(7) . . ?
N3 C5 C6 111.4(6) . . ?
N4 C6 C5 110.2(6) . . ?
N4 C7 C8 120.0(6) . . ?
C9 C8 N6 107.8(7) . . ?
C9 C8 C7 135.0(7) . . ?
N6 C8 C7 117.1(6) . . ?
N5 C9 C8 107.8(7) . . ?
N6 C10 N5 111.0(7) . . ?
N7 C11 N8 110.4(7) . . ?
N8 C12 C13 105.0(7) . . ?
N7 C13 C12 109.8(7) . . ?
N7 C13 C14 118.2(6) . . ?
C12 C13 C14 131.9(7) . . ?
N9 C14 C13 118.3(6) . . ?
N9 C15 C16 112.0(5) . . ?
N10 C16 C15 112.6(5) . . ?
N10 C17 C18 118.0(10) . . ?
N12 C18 C19 112.8(13) . . ?
N12 C18 C17 117.9(10) . . ?
C19 C18 C17 128.9(15) . . ?
N11 C19 C18 102.4(16) . . ?
N12 C20 N11 113.6(17) . . ?
N13 C21 N14 111.1(8) . . ?
N14 C22 C23 105.3(7) . . ?
C22 C23 N13 110.6(8) . . ?
C22 C23 C24 133.3(8) . . ?
N13 C23 C24 115.9(7) . . ?
N15 C24 C23 118.1(8) . . ?
N15 C25 C25 110.9(8) . 3_556 ?
N16 C26 C26 112.8(5) . 3_556 ?
N16 C27 C28 118.6(6) . . ?
C29 C28 N18 109.7(6) . . ?
C29 C28 C27 132.2(6) . . ?
N18 C28 C27 117.8(6) . . ?
N17 C29 C28 106.1(6) . . ?
N18 C30 N17 109.8(6) . . ?
N101 C101 S101 178.7(7) . . ?
N102 C102 S102 178.0(8) . . ?
N103 C103 S103 178.6(9) . . ?
C1 N1 C3 106.0(6) . . ?
C1 N1 Fe1 141.5(5) . . ?
C3 N1 Fe1 112.2(4) . . ?
C2 N2 C1 107.6(6) . . ?
C4 N3 C5 117.8(6) . . ?
C4 N3 Fe1 114.8(5) . . ?
C5 N3 Fe1 127.3(5) . . ?
C7 N4 C6 117.7(6) . . ?
C7 N4 Fe2 113.7(5) . . ?
C6 N4 Fe2 128.3(5) . . ?
C9 N5 C10 107.1(6) . . ?
C10 N6 C8 106.3(6) . . ?
C10 N6 Fe2 141.3(5) . . ?
C8 N6 Fe2 112.4(5) . . ?
C11 N7 C13 106.0(6) . . ?
C11 N7 Fe2 140.8(5) . . ?
C13 N7 Fe2 111.0(5) . . ?
C12 N8 C11 108.7(6) . . ?
C14 N9 C15 119.4(6) . . ?
C14 N9 Fe2 116.0(4) . . ?
C15 N9 Fe2 123.8(4) . . ?
C17 N10 C16 119.1(7) . . ?
C17 N10 Fe3 115.8(6) . . ?
C16 N10 Fe3 123.7(5) . . ?
C20 N11 C19 108.4(11) . . ?
C20 N12 C18 102.8(14) . . ?
C20 N12 Fe3 141.0(12) . . ?
C18 N12 Fe3 110.8(6) . . ?
C21 N13 C23 104.6(7) . . ?
C21 N13 Fe3 140.6(5) . . ?
C23 N13 Fe3 114.4(6) . . ?
C22 N14 C21 108.4(7) . . ?
C24 N15 C25 118.1(8) . . ?
C24 N15 Fe3 115.2(6) . . ?
C25 N15 Fe3 126.5(6) . . ?
C27 N16 C26 118.5(6) . . ?
C27 N16 Fe1 116.7(4) . . ?
C26 N16 Fe1 124.0(4) . . ?
C29 N17 C30 108.5(6) . . ?
C30 N18 C28 105.8(6) . . ?
C30 N18 Fe1 142.3(5) . . ?
C28 N18 Fe1 111.4(4) . . ?
C101 N101 Fe1 175.7(6) . . ?
C102 N102 Fe2 170.5(6) . . ?
C103 N103 Fe3 168.3(6) . . ?
Fe2 O1 Fe1 138.3(3) . . ?
Fe3 O2 Fe3 136.5(4) 3_556 . ?
O1 Fe1 N101 98.8(2) . . ?
O1 Fe1 N1 93.2(2) . . ?
N101 Fe1 N1 166.8(2) . . ?
O1 Fe1 N3 97.5(2) . . ?
N101 Fe1 N3 96.1(2) . . ?
N1 Fe1 N3 76.7(2) . . ?
O1 Fe1 N16 96.41(19) . . ?
N101 Fe1 N16 95.0(2) . . ?
N1 Fe1 N16 89.1(2) . . ?
N3 Fe1 N16 160.6(2) . . ?
O1 Fe1 N18 170.4(2) . . ?
N101 Fe1 N18 87.0(2) . . ?
N1 Fe1 N18 82.0(2) . . ?
N3 Fe1 N18 89.5(2) . . ?
N16 Fe1 N18 75.3(2) . . ?
O1 Fe2 N102 99.4(2) . . ?
O1 Fe2 N6 93.7(2) . . ?
N102 Fe2 N6 164.2(2) . . ?
O1 Fe2 N9 95.67(19) . . ?
N102 Fe2 N9 96.6(2) . . ?
N6 Fe2 N9 90.9(2) . . ?
O1 Fe2 N4 98.2(2) . . ?
N102 Fe2 N4 92.5(2) . . ?
N6 Fe2 N4 76.8(2) . . ?
N9 Fe2 N4 162.0(2) . . ?
O1 Fe2 N7 168.9(2) . . ?
N102 Fe2 N7 87.9(2) . . ?
N6 Fe2 N7 80.6(2) . . ?
N9 Fe2 N7 75.0(2) . . ?
N4 Fe2 N7 89.9(2) . . ?
O2 Fe3 N103 98.2(3) . . ?
O2 Fe3 N13 95.41(17) . . ?
N103 Fe3 N13 165.9(3) . . ?
O2 Fe3 N10 97.1(2) . . ?
N103 Fe3 N10 96.7(3) . . ?
N13 Fe3 N10 85.4(2) . . ?
O2 Fe3 N15 98.0(3) . . ?
N103 Fe3 N15 97.9(3) . . ?
N13 Fe3 N15 76.2(3) . . ?
N10 Fe3 N15 157.2(3) . . ?
O2 Fe3 N12 171.3(4) . . ?
N103 Fe3 N12 87.6(4) . . ?
N13 Fe3 N12 79.4(3) . . ?
N10 Fe3 N12 75.6(3) . . ?
N15 Fe3 N12 87.7(4) . . ?
O203 N201 O201 119.2(7) . . ?
O203 N201 O202 120.5(7) . . ?
O201 N201 O202 120.3(6) . . ?
O204 N202 O206 121.0(7) . . ?
O204 N202 O205 120.3(7) . . ?
O206 N202 O205 118.7(7) . . ?
O209 N203 O207 119.6(11) . . ?
O209 N203 O208 119.4(10) . . ?
O207 N203 O208 121.0(9) . . ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 973769'

data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93.5 H142 F3 Fe6.5 N46.5 O15 S10.5'
_chemical_formula_weight         2914.11

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'
'-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                   45.2573(13)
_cell_length_b                   27.5089(6)
_cell_length_c                   28.4547(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.372(4)
_cell_angle_gamma                90
_cell_volume                     30871.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20892
_cell_measurement_theta_min      3.0610
_cell_measurement_theta_max      20.1500

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             12036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            260859
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             31587
_reflns_number_gt                16529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
12 DFIX restraints were used to fix distances in NCS- disordered molecules.
1 FLAT and 3 EADP restraints were used to fix geometry of three imidazole moieties.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31587
_refine_ls_number_parameters     1306
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1149
_refine_ls_wR_factor_ref         0.3644
_refine_ls_wR_factor_gt          0.3198
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.082
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06894(15) 0.3916(2) 0.2277(2) 0.0471(15) Uani 1 1 d . . . . .
H1 H 0.0734 0.3580 0.2359 0.056 Uiso 1 1 calc R U . . .
C2 C 0.04294(17) 0.4626(3) 0.2114(3) 0.0553(17) Uani 1 1 d . . . . .
C3 C 0.0189(2) 0.4999(3) 0.2066(4) 0.083(3) Uani 1 1 d . . . . .
H3A H -0.0032 0.4850 0.1954 0.125 Uiso 1 1 calc R U . . .
H3B H 0.0167 0.5240 0.1797 0.125 Uiso 1 1 calc R U . . .
H3C H 0.0270 0.5160 0.2416 0.125 Uiso 1 1 calc R U . . .
C4 C 0.07236(17) 0.4658(2) 0.2069(2) 0.0499(15) Uani 1 1 d . . . . .
C5 C 0.08711(18) 0.5043(2) 0.1925(3) 0.0520(16) Uani 1 1 d . . . . .
H5 H 0.0772 0.5358 0.1851 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1289(2) 0.5347(3) 0.1730(3) 0.0598(18) Uani 1 1 d . . . . .
H6A H 0.1539 0.5325 0.1940 0.072 Uiso 1 1 calc R U . . .
H6B H 0.1221 0.5667 0.1806 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1175(2) 0.5310(3) 0.1139(3) 0.065(2) Uani 1 1 d . . . . .
H7A H 0.1270 0.5586 0.1031 0.078 Uiso 1 1 calc R U . . .
H7B H 0.0925 0.5330 0.0929 0.078 Uiso 1 1 calc R U . . .
C8 C 0.1568(2) 0.4830(4) 0.1001(4) 0.083(3) Uani 1 1 d . . . . .
H8 H 0.1699 0.5117 0.1062 0.100 Uiso 1 1 calc R U . . .
C9 C 0.1676(2) 0.4377(4) 0.0895(4) 0.083(3) Uani 1 1 d . . . . .
C10 C 0.1973(3) 0.4224(6) 0.0892(6) 0.135(5) Uani 1 1 d . . . . .
C11 C 0.2269(3) 0.4519(6) 0.0936(9) 0.211(9) Uani 1 1 d . . . . .
H11A H 0.2448 0.4533 0.1314 0.316 Uiso 1 1 calc R U . . .
H11B H 0.2192 0.4850 0.0804 0.316 Uiso 1 1 calc R U . . .
H11C H 0.2357 0.4366 0.0719 0.316 Uiso 1 1 calc R U . . .
C12 C 0.1642(2) 0.3597(4) 0.0758(4) 0.086(3) Uani 1 1 d . . . . .
H12 H 0.1563 0.3271 0.0698 0.103 Uiso 1 1 calc R U . . .
C13 C 0.0832(2) 0.4699(3) -0.0327(3) 0.0642(19) Uani 1 1 d . . . . .
H13 H 0.0936 0.5006 -0.0197 0.077 Uiso 1 1 calc R U . . .
C14 C 0.0545(2) 0.4103(3) -0.0900(3) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.0367(3) 0.3855(3) -0.1414(3) 0.098(3) Uani 1 1 d . . . . .
H15A H 0.0134 0.3976 -0.1615 0.147 Uiso 1 1 calc R U . . .
H15B H 0.0364 0.3505 -0.1353 0.147 Uiso 1 1 calc R U . . .
H15C H 0.0483 0.3915 -0.1622 0.147 Uiso 1 1 calc R U . . .
C16 C 0.06668(16) 0.3959(2) -0.0362(3) 0.0496(15) Uani 1 1 d . . . . .
C17 C 0.06530(16) 0.3513(2) -0.0117(3) 0.0456(14) Uani 1 1 d . . . . .
H17 H 0.0540 0.3237 -0.0331 0.055 Uiso 1 1 calc R U . . .
C18 C 0.08056(17) 0.3033(2) 0.0665(3) 0.0543(17) Uani 1 1 d . . . . .
H18A H 0.1045 0.2950 0.0920 0.065 Uiso 1 1 calc R U . . .
H18B H 0.0711 0.2770 0.0392 0.065 Uiso 1 1 calc R U . . .
C19 C 0.06126(16) 0.3053(3) 0.0965(2) 0.0521(16) Uani 1 1 d . . . . .
H19A H 0.0699 0.2800 0.1248 0.063 Uiso 1 1 calc R U . . .
H19B H 0.0650 0.3373 0.1144 0.063 Uiso 1 1 calc R U . . .
C20 C 0.00250(18) 0.3306(2) 0.0547(2) 0.0525(17) Uani 1 1 d . . . . .
H20 H 0.0096 0.3612 0.0722 0.063 Uiso 1 1 calc R U . . .
C21 C -0.03142(18) 0.3204(3) 0.0227(3) 0.0573(17) Uani 1 1 d . . . . .
C22 C -0.0619(2) 0.3459(3) 0.0087(3) 0.071(2) Uani 1 1 d . . . . .
C23 C -0.0679(3) 0.3945(3) 0.0230(4) 0.097(3) Uani 1 1 d . . . . .
H23A H -0.0919 0.3980 0.0124 0.146 Uiso 1 1 calc R U . . .
H23B H -0.0617 0.4189 0.0043 0.146 Uiso 1 1 calc R U . . .
H23C H -0.0540 0.3992 0.0621 0.146 Uiso 1 1 calc R U . . .
C24 C -0.07401(18) 0.2737(3) -0.0292(3) 0.067(2) Uani 1 1 d . . . . .
H24 H -0.0872 0.2469 -0.0497 0.081 Uiso 1 1 calc R U . . .
C25 C 0.00238(16) 0.2247(2) 0.1352(3) 0.0541(17) Uani 1 1 d . . . . .
H25 H 0.0165 0.2517 0.1534 0.065 Uiso 1 1 calc R U . . .
C26 C -0.03133(18) 0.1608(3) 0.1185(3) 0.0634(19) Uani 1 1 d . . . . .
C27 C -0.0512(2) 0.1238(3) 0.1277(4) 0.087(3) Uani 1 1 d . . . . .
H27A H -0.0722 0.1175 0.0939 0.131 Uiso 1 1 calc R U . . .
H27B H -0.0566 0.1353 0.1551 0.131 Uiso 1 1 calc R U . . .
H27C H -0.0379 0.0937 0.1401 0.131 Uiso 1 1 calc R U . . .
C28 C -0.02651(16) 0.1708(2) 0.0757(3) 0.064(2) Uani 1 1 d . . . . .
C29 C -0.03837(18) 0.1486(3) 0.0227(3) 0.062(2) Uani 1 1 d . . . . .
H29 H -0.0533 0.1216 0.0120 0.075 Uiso 1 1 calc R U . . .
C30 C -0.03952(19) 0.1417(3) -0.0617(4) 0.090(3) Uani 1 1 d . . . . .
H30A H -0.0424 0.1666 -0.0887 0.108 Uiso 1 1 calc R U . . .
H30B H -0.0618 0.1260 -0.0738 0.108 Uiso 1 1 calc R U . . .
C31 C -0.0147(2) 0.1039(4) -0.0593(5) 0.112(4) Uani 1 1 d . . . . .
H31A H -0.0129 0.0776 -0.0343 0.135 Uiso 1 1 calc R U . . .
H31B H -0.0232 0.0894 -0.0955 0.135 Uiso 1 1 calc R U . . .
C32 C 0.0269(3) 0.1353(5) -0.0766(5) 0.123(5) Uani 1 1 d . . . . .
H32 H 0.0120 0.1275 -0.1133 0.147 Uiso 1 1 calc R U . . .
C33 C 0.0578(4) 0.1585(7) -0.0605(6) 0.159(2) Uani 1 1 d . . . . .
C34 C 0.0738(3) 0.1802(7) -0.0873(6) 0.159(2) Uani 1 1 d . . . . .
C35 C 0.0635(3) 0.1786(6) -0.1453(5) 0.159(2) Uani 1 1 d . . . . .
H35A H 0.0519 0.2090 -0.1626 0.238 Uiso 1 1 calc R U . . .
H35B H 0.0481 0.1511 -0.1623 0.238 Uiso 1 1 calc R U . . .
H35C H 0.0836 0.1748 -0.1494 0.238 Uiso 1 1 calc R U . . .
C36 C 0.1050(4) 0.1898(6) -0.0003(6) 0.159(2) Uani 1 1 d . . . . .
H36 H 0.1241 0.1974 0.0336 0.190 Uiso 1 1 calc R U . . .
C37 C 0.0789(3) 0.0329(5) 0.0078(7) 0.198(4) Uani 1 1 d . . . . .
H37 H 0.0602 0.0281 -0.0273 0.237 Uiso 1 1 calc R U . . .
C38 C 0.1294(3) 0.0215(5) 0.0841(7) 0.198(4) Uani 1 1 d . . . . .
C39 C 0.1635(4) -0.0022(7) 0.1210(8) 0.270(13) Uani 1 1 d . . . . .
H39A H 0.1726 0.0106 0.1576 0.405 Uiso 1 1 calc R U . . .
H39B H 0.1793 0.0049 0.1077 0.405 Uiso 1 1 calc R U . . .
H39C H 0.1605 -0.0375 0.1214 0.405 Uiso 1 1 calc R U . . .
C40 C 0.1157(3) 0.0649(5) 0.0856(7) 0.198(4) Uani 1 1 d . . . . .
C41 C 0.1270(2) 0.1033(4) 0.1253(5) 0.123(5) Uani 1 1 d . . . . .
H41 H 0.1484 0.1017 0.1571 0.147 Uiso 1 1 calc R U . . .
C42 C 0.11710(19) 0.1798(3) 0.1553(3) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.1182 0.2105 0.1381 0.081 Uiso 1 1 calc R U . . .
H42B H 0.1401 0.1727 0.1853 0.081 Uiso 1 1 calc R U . . .
C43 C 0.09356(17) 0.1864(2) 0.1776(3) 0.0572(18) Uani 1 1 d . . . . .
H43A H 0.0962 0.2196 0.1924 0.069 Uiso 1 1 calc R U . . .
H43B H 0.0699 0.1829 0.1480 0.069 Uiso 1 1 calc R U . . .
C44 C 0.0769(2) 0.1206(3) 0.2152(4) 0.095(3) Uani 1 1 d . . . . .
H44 H 0.0557 0.1206 0.1828 0.114 Uiso 1 1 calc R U . . .
C45 C 0.0820(3) 0.0883(3) 0.2552(5) 0.109(4) Uani 1 1 d . . . . .
C46 C 0.0609(4) 0.0555(6) 0.2620(8) 0.197(9) Uani 1 1 d . . . . .
C47 C 0.0232(4) 0.0400(8) 0.2269(10) 0.325(19) Uani 1 1 d . . . . .
H47A H 0.0177 0.0149 0.2459 0.488 Uiso 0.5 1 calc R U P . .
H47B H 0.0196 0.0271 0.1924 0.488 Uiso 0.5 1 calc R U P . .
H47C H 0.0085 0.0683 0.2203 0.488 Uiso 0.5 1 calc R U P . .
H47D H 0.0128 0.0586 0.1932 0.488 Uiso 0.5 1 calc R U P . .
H47E H 0.0109 0.0465 0.2467 0.488 Uiso 0.5 1 calc R U P . .
H47F H 0.0220 0.0052 0.2187 0.488 Uiso 0.5 1 calc R U P . .
C48 C 0.1108(3) 0.0626(4) 0.3385(5) 0.110(4) Uani 1 1 d . . . . .
H48 H 0.1281 0.0581 0.3748 0.132 Uiso 1 1 calc R U . . .
C49 C 0.08954(16) 0.2246(3) 0.3064(3) 0.0576(17) Uani 1 1 d . . . . .
H49 H 0.0758 0.2333 0.2696 0.069 Uiso 1 1 calc R U . . .
C50 C 0.1096(2) 0.2203(3) 0.3934(3) 0.076(2) Uani 1 1 d . . . . .
C51 C 0.1115(2) 0.2298(4) 0.4475(4) 0.094(3) Uani 1 1 d . . . . .
H51A H 0.1161 0.1992 0.4676 0.141 Uiso 1 1 calc R U . . .
H51B H 0.0900 0.2433 0.4416 0.141 Uiso 1 1 calc R U . . .
H51C H 0.1298 0.2530 0.4683 0.141 Uiso 1 1 calc R U . . .
C52 C 0.1295(2) 0.1946(3) 0.3800(3) 0.074(2) Uani 1 1 d . . . . .
C53 C 0.1597(2) 0.1668(3) 0.4095(3) 0.076(2) Uani 1 1 d . . . . .
H53 H 0.1695 0.1635 0.4475 0.091 Uiso 1 1 calc R U . . .
C54 C 0.2057(2) 0.1186(4) 0.4163(4) 0.090(3) Uani 1 1 d . . . . .
H54A H 0.2048 0.0883 0.3968 0.108 Uiso 1 1 calc R U . . .
H54B H 0.2080 0.1093 0.4516 0.108 Uiso 1 1 calc R U . . .
C55 C 0.2369(2) 0.1488(4) 0.4257(4) 0.095(3) Uani 1 1 d . . . . .
H55A H 0.2379 0.1791 0.4452 0.114 Uiso 1 1 calc R U . . .
H55B H 0.2579 0.1301 0.4483 0.114 Uiso 1 1 calc R U . . .
C56 C 0.2515(2) 0.1359(4) 0.3576(4) 0.098(3) Uani 1 1 d . . . . .
H56 H 0.2655 0.1101 0.3793 0.118 Uiso 1 1 calc R U . . .
C57 C 0.2499(2) 0.1449(4) 0.3084(4) 0.092(3) Uani 1 1 d . . . . .
C58 C 0.2643(3) 0.1260(4) 0.2807(5) 0.116(4) Uani 1 1 d . . . . .
C59 C 0.2888(3) 0.0841(5) 0.2954(6) 0.155(6) Uani 1 1 d . . . . .
H59A H 0.2764 0.0533 0.2881 0.233 Uiso 1 1 calc R U . . .
H59B H 0.3057 0.0860 0.3337 0.233 Uiso 1 1 calc R U . . .
H59C H 0.3002 0.0858 0.2737 0.233 Uiso 1 1 calc R U . . .
C60 C 0.2298(2) 0.1842(4) 0.2332(4) 0.099(3) Uani 1 1 d . . . . .
H60 H 0.2167 0.2052 0.2036 0.119 Uiso 1 1 calc R U . . .
C61 C 0.2911(2) 0.2527(4) 0.3928(5) 0.1215(16) Uani 1 1 d . . . . .
H61 H 0.3000 0.2252 0.4157 0.146 Uiso 1 1 calc R U . . .
C62 C 0.2882(2) 0.3228(4) 0.3556(4) 0.1215(16) Uani 1 1 d . . . . .
C63 C 0.3008(2) 0.3689(4) 0.3485(5) 0.1215(16) Uani 1 1 d . . . . .
H63A H 0.2901 0.3954 0.3578 0.182 Uiso 1 1 calc R U . . .
H63B H 0.2954 0.3723 0.3108 0.182 Uiso 1 1 calc R U . . .
H63C H 0.3254 0.3703 0.3720 0.182 Uiso 1 1 calc R U . . .
C64 C 0.2575(2) 0.2992(4) 0.3326(5) 0.1215(16) Uani 1 1 d . . . . .
C65 C 0.2249(2) 0.3134(4) 0.2857(4) 0.097(3) Uani 1 1 d . . . . .
H65 H 0.2227 0.3430 0.2669 0.116 Uiso 1 1 calc R U . . .
C66 C 0.16635(17) 0.2962(3) 0.2246(3) 0.065(2) Uani 1 1 d . . . . .
H66A H 0.1684 0.3231 0.2033 0.078 Uiso 1 1 calc R U . . .
H66B H 0.1578 0.2672 0.2010 0.078 Uiso 1 1 calc R U . . .
C67 C 0.14217(16) 0.3098(2) 0.2428(3) 0.0596(19) Uani 1 1 d . . . . .
H67A H 0.1187 0.3077 0.2122 0.071 Uiso 1 1 calc R U . . .
H67B H 0.1442 0.2870 0.2711 0.071 Uiso 1 1 calc R U . . .
C68 C 0.16516(16) 0.3652(3) 0.3167(3) 0.0581(18) Uani 1 1 d . . . . .
H68 H 0.1724 0.3384 0.3408 0.070 Uiso 1 1 calc R U . . .
C69 C 0.1712(2) 0.4147(3) 0.3354(3) 0.068(2) Uani 1 1 d . . . . .
C70 C 0.1893(3) 0.4351(4) 0.3858(3) 0.099(3) Uani 1 1 d . . . . .
C71 C 0.2114(4) 0.4120(5) 0.4425(4) 0.158(6) Uani 1 1 d . . . . .
H71A H 0.1983 0.3866 0.4484 0.237 Uiso 1 1 calc R U . . .
H71B H 0.2179 0.4371 0.4702 0.237 Uiso 1 1 calc R U . . .
H71C H 0.2318 0.3976 0.4445 0.237 Uiso 1 1 calc R U . . .
C72 C 0.1662(2) 0.4935(3) 0.3238(3) 0.080(2) Uani 1 1 d . . . . .
H72 H 0.1603 0.5249 0.3078 0.096 Uiso 1 1 calc R U . . .
C100 C 0.2062(2) 0.4372(4) 0.2271(5) 0.098(3) Uani 1 1 d . . . . .
C101 C 0.0348(2) 0.4615(3) 0.0700(3) 0.0616(19) Uani 1 1 d . . . . .
C102 C 0.0003(3) 0.2521(3) -0.0908(4) 0.099(3) Uani 1 1 d . . . . .
C103 C 0.0182(3) 0.0657(4) 0.0763(5) 0.126(5) Uani 1 1 d . . . . .
C104 C 0.1818(3) 0.0660(5) 0.2787(5) 0.123(4) Uani 1 1 d . . . . .
C105 C 0.2007(2) 0.2680(3) 0.4159(4) 0.083(3) Uani 1 1 d . . . . .
Fe1 Fe 0.13379(2) 0.42278(3) 0.21399(4) 0.0469(3) Uani 1 1 d . . . . .
Fe2 Fe 0.10207(2) 0.41545(3) 0.08305(4) 0.0439(2) Uani 1 1 d . . . . .
Fe3 Fe 0.00425(2) 0.22870(3) 0.02150(4) 0.0526(3) Uani 1 1 d . . . . .
Fe4 Fe 0.05848(3) 0.13899(4) 0.04161(5) 0.0865(5) Uani 1 1 d . . . . .
Fe5 Fe 0.14447(3) 0.15158(4) 0.29834(4) 0.0675(3) Uani 1 1 d . . . . .
Fe6 Fe 0.20918(2) 0.22244(4) 0.32251(4) 0.0687(3) Uani 1 1 d . . . . .
N1 N 0.08802(12) 0.42057(17) 0.2178(2) 0.0424(11) Uani 1 1 d . . . . .
N2 N 0.04198(13) 0.4153(2) 0.2247(2) 0.0534(14) Uani 1 1 d . . . . .
H2 H 0.0263 0.4023 0.2305 0.064 Uiso 1 1 calc R U . . .
N3 N 0.11391(14) 0.49608(18) 0.1897(2) 0.0479(12) Uani 1 1 d . . . . .
N4 N 0.12914(16) 0.4839(2) 0.1013(2) 0.0620(16) Uani 1 1 d . . . . .
N5 N 0.1939(2) 0.3751(4) 0.0793(5) 0.132(4) Uani 1 1 d . . . . .
H5A H 0.2084 0.3566 0.0755 0.158 Uiso 1 1 calc R U . . .
N6 N 0.14830(15) 0.3974(3) 0.0821(2) 0.0658(17) Uani 1 1 d . . . . .
N7 N 0.08383(14) 0.4337(2) -0.0019(2) 0.0544(14) Uani 1 1 d . . . . .
N8 N 0.06570(16) 0.4573(2) -0.0853(3) 0.0658(16) Uani 1 1 d . . . . .
H8A H 0.0620 0.4764 -0.1125 0.079 Uiso 1 1 calc R U . . .
N9 N 0.07948(12) 0.34926(17) 0.0393(2) 0.0425(12) Uani 1 1 d . . . . .
N10 N 0.02470(13) 0.2979(2) 0.0605(2) 0.0502(13) Uani 1 1 d . . . . .
N11 N -0.08718(17) 0.3162(3) -0.0240(3) 0.0779(19) Uani 1 1 d . . . . .
H11 H -0.1089 0.3233 -0.0396 0.093 Uiso 1 1 calc R U . . .
N12 N -0.04045(13) 0.27426(19) -0.0021(2) 0.0534(14) Uani 1 1 d . . . . .
N13 N -0.00541(13) 0.21061(19) 0.0859(2) 0.0504(13) Uani 1 1 d . . . . .
N14 N -0.01221(13) 0.1959(2) 0.1560(2) 0.0559(14) Uani 1 1 d . . . . .
H14 H -0.0100 0.1989 0.1884 0.067 Uiso 1 1 calc R U . . .
N15 N -0.02856(14) 0.1658(2) -0.0092(3) 0.0646(17) Uani 1 1 d . . . . .
N16 N 0.01944(18) 0.1252(3) -0.0410(4) 0.099(3) Uani 1 1 d . . . . .
N17 N 0.1021(3) 0.2016(5) -0.0506(4) 0.159(2) Uani 1 1 d . . . . .
H17A H 0.1161 0.2194 -0.0564 0.190 Uiso 1 1 calc R U . . .
N18 N 0.0783(3) 0.1676(5) -0.0060(4) 0.159(2) Uani 1 1 d . . . . .
N19 N 0.0840(2) 0.0707(4) 0.0403(5) 0.198(4) Uani 1 1 d . . . . .
N20 N 0.1062(2) 0.0021(4) 0.0354(5) 0.198(4) Uani 1 1 d . . . . .
H20A H 0.1084 -0.0263 0.0232 0.237 Uiso 1 1 calc R U . . .
N21 N 0.10655(15) 0.1406(2) 0.1160(3) 0.081(2) Uani 1 1 d . . . . .
N22 N 0.09994(14) 0.1509(2) 0.2203(2) 0.0589(15) Uani 1 1 d . . . . .
N23 N 0.0821(4) 0.0380(4) 0.3147(6) 0.178(6) Uani 1 1 d . . . . .
H23 H 0.0769 0.0139 0.3297 0.214 Uiso 1 1 calc R U . . .
N24 N 0.11210(19) 0.0945(2) 0.3045(3) 0.081(2) Uani 1 1 d . . . . .
N25 N 0.11665(13) 0.1970(2) 0.3250(2) 0.0606(15) Uani 1 1 d . . . . .
N26 N 0.08403(14) 0.2387(2) 0.3457(3) 0.0660(16) Uani 1 1 d . . . . .
H26 H 0.0670 0.2568 0.3421 0.079 Uiso 1 1 calc R U . . .
N27 N 0.17366(16) 0.1461(3) 0.3848(3) 0.081(2) Uani 1 1 d . . . . .
N28 N 0.23489(15) 0.1605(3) 0.3747(3) 0.083(2) Uani 1 1 d . . . . .
N29 N 0.2520(2) 0.1524(4) 0.2343(4) 0.112(3) Uani 1 1 d . . . . .
H29A H 0.2578 0.1488 0.2092 0.134 Uiso 1 1 calc R U . . .
N30 N 0.22826(15) 0.1832(3) 0.2779(3) 0.081(2) Uani 1 1 d . . . . .
N31 N 0.25915(19) 0.2583(4) 0.3555(4) 0.1215(16) Uani 1 1 d . . . . .
N32 N 0.30864(19) 0.2908(3) 0.3936(4) 0.1215(16) Uani 1 1 d . . . . .
H32A H 0.3305 0.2948 0.4156 0.146 Uiso 1 1 calc R U . . .
N33 N 0.20015(14) 0.2853(2) 0.2714(2) 0.0638(16) Uani 1 1 d . . . . .
N34 N 0.14901(12) 0.3596(2) 0.2643(2) 0.0567(14) Uani 1 1 d . . . . .
N35 N 0.1860(2) 0.4841(3) 0.3792(3) 0.110(3) Uani 1 1 d . . . . .
H35 H 0.1947 0.5060 0.4050 0.132 Uiso 1 1 calc R U . . .
N36 N 0.15720(14) 0.4516(2) 0.2974(2) 0.0598(15) Uani 1 1 d . . . . .
N100 N 0.18032(15) 0.4369(3) 0.2218(2) 0.0710(18) Uani 1 1 d . . . . .
N101 N 0.05795(13) 0.44415(19) 0.0723(2) 0.0467(12) Uani 1 1 d . . . . .
N102 N 0.00118(17) 0.2457(3) -0.0503(3) 0.0772(19) Uani 1 1 d . . . . .
N103 N 0.0362(2) 0.0961(3) 0.0730(4) 0.107(3) Uani 1 1 d . . . . .
N104 N 0.16718(18) 0.0963(3) 0.2828(3) 0.084(2) Uani 1 1 d . . . . .
N105 N 0.20391(17) 0.2553(3) 0.3819(3) 0.079(2) Uani 1 1 d . . . . .
O1 O 0.11714(10) 0.39230(16) 0.15015(16) 0.0480(10) Uani 1 1 d . . . . .
O2 O 0.04392(11) 0.19680(17) 0.05127(19) 0.0600(13) Uani 1 1 d . . . . .
O3 O 0.16642(10) 0.19971(19) 0.28600(18) 0.0660(14) Uani 1 1 d . . . . .
S100 S 0.24195(8) 0.4381(2) 0.2265(2) 0.207(3) Uani 1 1 d . . . . .
S101 S 0.00032(8) 0.48718(17) 0.06532(13) 0.1530(17) Uani 1 1 d . . . . .
S102 S -0.0019(2) 0.25961(17) -0.1470(2) 0.244(4) Uani 1 1 d . . . . .
S103 S -0.00640(10) 0.02711(13) 0.0792(3) 0.191(2) Uani 1 1 d . . . . .
S104 S 0.20533(11) 0.02449(19) 0.2714(3) 0.236(3) Uani 1 1 d . . . . .
S105 S 0.19318(9) 0.28224(14) 0.46656(11) 0.1274(12) Uani 1 1 d . . . . .
Fe7 Fe 0.0000 0.29954(4) 0.2500 0.0490(3) Uani 1 2 d S T P . .
F1 F 0.03521(8) 0.29739(12) 0.23200(14) 0.0491(8) Uani 1 1 d . . . . .
F2 F -0.03422(9) 0.29947(13) 0.17322(16) 0.0573(9) Uani 1 1 d . . . . .
F3 F 0.0000 0.37068(17) 0.2500 0.0577(14) Uani 1 2 d S T P . .
F4 F 0.0000 0.22722(17) 0.2500 0.0565(13) Uani 1 2 d S T P . .
N200 N 0.3483(4) 0.1125(4) 0.2086(6) 0.147(4) Uani 1 1 d . . . . .
C200 C 0.3754(5) 0.1111(6) 0.2163(7) 0.143(6) Uani 1 1 d . . . . .
S200 S 0.41570(17) 0.11221(17) 0.2299(2) 0.186(2) Uani 1 1 d . . . . .
N300 N 0.8423(2) 0.3474(5) 0.9441(4) 0.121(4) Uani 1 1 d . . . . .
C300 C 0.8390(2) 0.3776(3) 0.9518(4) 0.060(3) Uani 1 1 d . . . . .
S300 S 0.83072(8) 0.43141(12) 0.97350(13) 0.1105(9) Uani 1 1 d . . . . .
N400 N 0.1200(5) 0.9041(8) 0.0066(8) 0.081(5) Uiso 0.6 1 d . . P A 1
C400 C 0.1386(4) 0.9140(5) -0.0017(5) 0.059(3) Uiso 0.6 1 d . . P A 1
S400 S 0.1741(2) 0.9332(3) -0.0007(3) 0.143(2) Uiso 0.6 1 d . . P A 1
N500 N 0.1237(8) 0.8864(10) 0.0319(11) 0.134(10) Uiso 0.4 1 d D . P B 2
C500 C 0.1245(12) 0.9074(17) -0.0018(16) 0.11(2) Uiso 0.4 1 d D . P B 2
S500 S 0.1436(5) 0.9404(7) -0.0287(8) 0.231(7) Uiso 0.4 1 d D . P B 2
N600 N 0.0545(3) 0.9636(5) 0.3674(5) 0.075(4) Uiso 0.5 1 d D . P . .
C600 C 0.0422(4) 0.9389(6) 0.3334(6) 0.069(4) Uiso 0.5 1 d D . P . .
S600 S 0.0057(4) 0.9137(6) 0.2824(5) 0.263(7) Uiso 0.5 1 d D . P . .
N700 N 0.1942(5) 0.1601(6) 0.0851(8) 0.115(6) Uiso 0.5 1 d D . P . .
C700 C 0.1908(11) 0.1975(10) 0.0946(18) 0.224(18) Uiso 0.5 1 d D . P . .
S700 S 0.17374(16) 0.2414(2) 0.1120(2) 0.1073(17) Uiso 0.5 1 d D . P . .
N800 N 0.1514(6) 0.5809(12) 0.4392(14) 0.214(13) Uiso 0.5 1 d D . P . .
C800 C 0.1778(6) 0.5826(10) 0.4454(13) 0.154(10) Uiso 0.5 1 d D . P . .
S800 S 0.2130(4) 0.5538(6) 0.4588(6) 0.241(5) Uiso 0.5 1 d D . P . .
O1M O 0.06845(15) 0.5241(2) 0.8455(2) 0.0798(15) Uiso 1 1 d . . . . .
C1M C 0.1008(3) 0.5153(4) 0.8475(4) 0.095(3) Uiso 1 1 d . . . . .
O2M O 0.92659(17) 0.3796(2) 0.1411(3) 0.0960(19) Uiso 1 1 d . . . . .
C2M C 0.8929(3) 0.3590(4) 0.1136(4) 0.104(3) Uiso 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 N1 1.303(8) . ?
C1 N2 1.350(8) . ?
C2 N2 1.361(9) . ?
C2 C4 1.402(9) . ?
C2 C3 1.454(10) . ?
C4 N1 1.390(8) . ?
C4 C5 1.414(9) . ?
C5 N3 1.274(8) . ?
C6 N3 1.460(8) . ?
C6 C7 1.500(10) . ?
C7 N4 1.507(10) . ?
C8 N4 1.269(10) . ?
C8 C9 1.424(13) . ?
C9 N6 1.363(10) . ?
C9 C10 1.410(14) . ?
C10 N5 1.324(16) . ?
C10 C11 1.519(16) . ?
C12 N6 1.325(10) . ?
C12 N5 1.364(12) . ?
C13 N7 1.317(9) . ?
C13 N8 1.352(10) . ?
C14 N8 1.373(10) . ?
C14 C16 1.405(10) . ?
C14 C15 1.448(11) . ?
C16 N7 1.377(8) . ?
C16 C17 1.429(9) . ?
C17 N9 1.267(7) . ?
C18 N9 1.471(8) . ?
C18 C19 1.493(9) . ?
C19 N10 1.471(8) . ?
C20 N10 1.297(8) . ?
C20 C21 1.376(10) . ?
C21 N12 1.413(9) . ?
C21 C22 1.419(10) . ?
C22 N11 1.340(10) . ?
C22 C23 1.461(11) . ?
C24 N12 1.324(9) . ?
C24 N11 1.353(10) . ?
C25 N13 1.326(8) . ?
C25 N14 1.340(9) . ?
C26 C28 1.365(11) . ?
C26 N14 1.383(9) . ?
C26 C27 1.465(11) . ?
C28 N13 1.387(9) . ?
C28 C29 1.464(11) . ?
C29 N15 1.280(10) . ?
C30 N15 1.479(10) . ?
C30 C31 1.507(11) . ?
C31 N16 1.489(12) . ?
C32 N16 1.244(16) . ?
C32 C33 1.397(18) . ?
C33 N18 1.384(16) . ?
C33 C34 1.41(2) . ?
C34 N17 1.327(15) . ?
C34 C35 1.480(18) . ?
C36 N18 1.290(16) . ?
C36 N17 1.409(18) . ?
C37 N19 1.336(13) . ?
C37 N20 1.380(14) . ?
C38 C40 1.354(14) . ?
C38 N20 1.373(14) . ?
C38 C39 1.522(16) . ?
C40 N19 1.389(15) . ?
C40 C41 1.445(14) . ?
C41 N21 1.319(10) . ?
C42 N21 1.455(9) . ?
C42 C43 1.493(10) . ?
C43 N22 1.471(9) . ?
C44 N22 1.288(11) . ?
C44 C45 1.371(13) . ?
C45 C46 1.394(18) . ?
C45 N24 1.406(12) . ?
C46 N23 1.411(19) . ?
C46 C47 1.56(2) . ?
C48 N23 1.317(16) . ?
C48 N24 1.330(14) . ?
C49 N25 1.315(8) . ?
C49 N26 1.318(9) . ?
C50 C52 1.342(11) . ?
C50 N26 1.377(10) . ?
C50 C51 1.521(13) . ?
C52 N25 1.377(10) . ?
C52 C53 1.425(11) . ?
C53 N27 1.287(11) . ?
C54 N27 1.486(9) . ?
C54 C55 1.546(14) . ?
C55 N28 1.445(12) . ?
C56 N28 1.274(12) . ?
C56 C57 1.389(14) . ?
C57 C58 1.348(14) . ?
C57 N30 1.409(11) . ?
C58 N29 1.364(14) . ?
C58 C59 1.509(14) . ?
C60 N30 1.310(12) . ?
C60 N29 1.319(11) . ?
C61 N32 1.308(13) . ?
C61 N31 1.316(11) . ?
C62 N32 1.350(13) . ?
C62 C64 1.374(14) . ?
C62 C63 1.445(15) . ?
C64 N31 1.281(14) . ?
C64 C65 1.478(13) . ?
C65 N33 1.253(10) . ?
C66 C67 1.471(10) . ?
C66 N33 1.485(8) . ?
C67 N34 1.470(9) . ?
C68 N34 1.309(8) . ?
C68 C69 1.438(11) . ?
C69 C70 1.375(11) . ?
C69 N36 1.391(10) . ?
C70 N35 1.358(13) . ?
C70 C71 1.557(14) . ?
C72 N36 1.326(10) . ?
C72 N35 1.403(11) . ?
C100 N100 1.104(9) . ?
C100 S100 1.628(9) . ?
C101 N101 1.125(8) . ?
C101 S101 1.657(8) . ?
C102 N102 1.144(11) . ?
C102 S102 1.569(12) . ?
C103 N103 1.206(17) . ?
C103 S103 1.567(17) . ?
C104 N104 1.105(11) . ?
C104 S104 1.642(12) . ?
C105 N105 1.105(11) . ?
C105 S105 1.680(12) . ?
Fe1 O1 1.797(4) . ?
Fe1 N100 2.043(6) . ?
Fe1 N1 2.128(5) . ?
Fe1 N34 2.139(6) . ?
Fe1 N3 2.178(5) . ?
Fe1 N36 2.217(6) . ?
Fe2 O1 1.800(4) . ?
Fe2 N101 2.026(5) . ?
Fe2 N9 2.159(5) . ?
Fe2 N6 2.163(6) . ?
Fe2 N4 2.165(6) . ?
Fe2 N7 2.196(6) . ?
Fe3 O2 1.794(4) . ?
Fe3 N102 2.034(8) . ?
Fe3 N13 2.140(6) . ?
Fe3 N15 2.167(6) . ?
Fe3 N10 2.169(5) . ?
Fe3 N12 2.187(5) . ?
Fe4 O2 1.794(4) . ?
Fe4 N103 2.022(11) . ?
Fe4 N18 2.111(13) . ?
Fe4 N21 2.168(6) . ?
Fe4 N16 2.171(8) . ?
Fe4 N19 2.216(8) . ?
Fe5 O3 1.790(6) . ?
Fe5 N104 2.003(7) . ?
Fe5 N22 2.146(6) . ?
Fe5 N27 2.153(7) . ?
Fe5 N25 2.158(6) . ?
Fe5 N24 2.212(8) . ?
Fe6 O3 1.801(5) . ?
Fe6 N105 2.032(8) . ?
Fe6 N30 2.143(8) . ?
Fe6 N33 2.166(7) . ?
Fe6 N28 2.183(7) . ?
Fe6 N31 2.211(8) . ?
Fe7 F1 1.899(3) . ?
Fe7 F1 1.899(3) 2 ?
Fe7 F3 1.957(5) . ?
Fe7 F2 1.963(4) . ?
Fe7 F2 1.963(4) 2 ?
Fe7 F4 1.990(5) . ?
N200 C200 1.135(18) . ?
C200 S200 1.67(2) . ?
N300 C300 0.891(12) . ?
C300 S300 1.715(10) . ?
N400 C400 1.02(3) . ?
C400 S400 1.678(18) . ?
N500 C500 1.135(18) . ?
C500 S500 1.674(18) . ?
N600 C600 1.087(13) . ?
C600 S600 1.720(14) . ?
S600 S600 1.66(3) 2 ?
N700 C700 1.095(16) . ?
C700 S700 1.634(17) . ?
N800 C800 1.123(17) . ?
C800 S800 1.647(16) . ?
O1M C1M 1.456(11) . ?
O2M C2M 1.444(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
N1 C1 N2 111.4(6) . . ?
N2 C2 C4 104.3(6) . . ?
N2 C2 C3 125.2(6) . . ?
C4 C2 C3 130.4(7) . . ?
N1 C4 C2 109.0(6) . . ?
N1 C4 C5 118.3(6) . . ?
C2 C4 C5 132.7(6) . . ?
N3 C5 C4 118.9(6) . . ?
N3 C6 C7 111.0(5) . . ?
C6 C7 N4 110.9(6) . . ?
N4 C8 C9 117.9(7) . . ?
N6 C9 C10 107.2(10) . . ?
N6 C9 C8 118.9(7) . . ?
C10 C9 C8 133.6(10) . . ?
N5 C10 C9 106.5(10) . . ?
N5 C10 C11 123.2(12) . . ?
C9 C10 C11 130.1(14) . . ?
N6 C12 N5 109.1(9) . . ?
N7 C13 N8 110.7(7) . . ?
N8 C14 C16 103.3(6) . . ?
N8 C14 C15 122.6(7) . . ?
C16 C14 C15 133.9(7) . . ?
N7 C16 C14 110.1(6) . . ?
N7 C16 C17 116.6(6) . . ?
C14 C16 C17 133.3(6) . . ?
N9 C17 C16 118.6(6) . . ?
N9 C18 C19 113.0(5) . . ?
N10 C19 C18 111.8(5) . . ?
N10 C20 C21 119.2(6) . . ?
C20 C21 N12 117.9(6) . . ?
C20 C21 C22 134.5(7) . . ?
N12 C21 C22 107.5(6) . . ?
N11 C22 C21 106.0(7) . . ?
N11 C22 C23 122.6(8) . . ?
C21 C22 C23 131.4(9) . . ?
N12 C24 N11 111.6(7) . . ?
N13 C25 N14 111.2(6) . . ?
C28 C26 N14 103.6(6) . . ?
C28 C26 C27 132.8(7) . . ?
N14 C26 C27 123.7(8) . . ?
C26 C28 N13 111.6(6) . . ?
C26 C28 C29 134.2(7) . . ?
N13 C28 C29 114.3(8) . . ?
N15 C29 C28 119.9(7) . . ?
N15 C30 C31 113.0(7) . . ?
N16 C31 C30 111.4(7) . . ?
N16 C32 C33 117.6(10) . . ?
N18 C33 C32 117.5(14) . . ?
N18 C33 C34 106.7(13) . . ?
C32 C33 C34 135.6(14) . . ?
N17 C34 C33 108.3(13) . . ?
N17 C34 C35 123.1(14) . . ?
C33 C34 C35 128.5(13) . . ?
N18 C36 N17 111.4(12) . . ?
N19 C37 N20 106.3(10) . . ?
C40 C38 N20 103.8(10) . . ?
C40 C38 C39 133.0(12) . . ?
N20 C38 C39 123.0(10) . . ?
C38 C40 N19 110.7(10) . . ?
C38 C40 C41 132.6(11) . . ?
N19 C40 C41 116.6(9) . . ?
N21 C41 C40 118.0(8) . . ?
N21 C42 C43 112.5(7) . . ?
N22 C43 C42 112.2(6) . . ?
N22 C44 C45 121.9(8) . . ?
C44 C45 C46 133.2(11) . . ?
C44 C45 N24 115.9(8) . . ?
C46 C45 N24 109.6(11) . . ?
C45 C46 N23 102.2(13) . . ?
C45 C46 C47 134.4(15) . . ?
N23 C46 C47 123.3(16) . . ?
N23 C48 N24 110.5(11) . . ?
N25 C49 N26 110.9(7) . . ?
C52 C50 N26 105.7(8) . . ?
C52 C50 C51 131.7(8) . . ?
N26 C50 C51 122.6(8) . . ?
C50 C52 N25 109.3(7) . . ?
C50 C52 C53 134.3(8) . . ?
N25 C52 C53 116.4(8) . . ?
N27 C53 C52 120.0(8) . . ?
N27 C54 C55 111.6(7) . . ?
N28 C55 C54 110.1(7) . . ?
N28 C56 C57 122.8(8) . . ?
C58 C57 C56 135.8(10) . . ?
C58 C57 N30 108.6(10) . . ?
C56 C57 N30 115.6(9) . . ?
C57 C58 N29 105.9(9) . . ?
C57 C58 C59 129.4(13) . . ?
N29 C58 C59 124.7(11) . . ?
N30 C60 N29 111.4(9) . . ?
N32 C61 N31 109.7(10) . . ?
N32 C62 C64 102.0(10) . . ?
N32 C62 C63 121.5(9) . . ?
C64 C62 C63 136.5(10) . . ?
N31 C64 C62 112.3(9) . . ?
N31 C64 C65 118.4(10) . . ?
C62 C64 C65 129.2(11) . . ?
N33 C65 C64 117.8(10) . . ?
C67 C66 N33 110.6(6) . . ?
N34 C67 C66 110.1(6) . . ?
N34 C68 C69 115.6(7) . . ?
C70 C69 N36 108.9(8) . . ?
C70 C69 C68 133.0(8) . . ?
N36 C69 C68 118.2(6) . . ?
N35 C70 C69 107.0(8) . . ?
N35 C70 C71 121.4(9) . . ?
C69 C70 C71 131.6(11) . . ?
N36 C72 N35 109.0(8) . . ?
N100 C100 S100 172.7(10) . . ?
N101 C101 S101 179.0(7) . . ?
N102 C102 S102 178.2(10) . . ?
N103 C103 S103 178.1(10) . . ?
N104 C104 S104 175.1(14) . . ?
N105 C105 S105 174.0(10) . . ?
O1 Fe1 N100 95.6(2) . . ?
O1 Fe1 N1 95.87(18) . . ?
N100 Fe1 N1 167.7(2) . . ?
O1 Fe1 N34 97.8(2) . . ?
N100 Fe1 N34 96.0(3) . . ?
N1 Fe1 N34 86.84(19) . . ?
O1 Fe1 N3 102.02(19) . . ?
N100 Fe1 N3 95.9(3) . . ?
N1 Fe1 N3 77.38(19) . . ?
N34 Fe1 N3 155.8(2) . . ?
O1 Fe1 N36 172.9(2) . . ?
N100 Fe1 N36 83.6(2) . . ?
N1 Fe1 N36 85.5(2) . . ?
N34 Fe1 N36 75.3(2) . . ?
N3 Fe1 N36 85.1(2) . . ?
O1 Fe2 N101 97.5(2) . . ?
O1 Fe2 N9 98.01(19) . . ?
N101 Fe2 N9 95.10(19) . . ?
O1 Fe2 N6 93.8(2) . . ?
N101 Fe2 N6 167.2(2) . . ?
N9 Fe2 N6 89.2(2) . . ?
O1 Fe2 N4 100.2(2) . . ?
N101 Fe2 N4 95.6(2) . . ?
N9 Fe2 N4 157.5(2) . . ?
N6 Fe2 N4 76.4(3) . . ?
O1 Fe2 N7 172.5(2) . . ?
N101 Fe2 N7 86.2(2) . . ?
N9 Fe2 N7 75.1(2) . . ?
N6 Fe2 N7 83.2(2) . . ?
N4 Fe2 N7 85.9(2) . . ?
O2 Fe3 N102 98.4(3) . . ?
O2 Fe3 N13 93.4(2) . . ?
N102 Fe3 N13 166.3(2) . . ?
O2 Fe3 N15 97.4(2) . . ?
N102 Fe3 N15 94.7(3) . . ?
N13 Fe3 N15 76.8(2) . . ?
O2 Fe3 N10 96.4(2) . . ?
N102 Fe3 N10 96.6(2) . . ?
N13 Fe3 N10 88.9(2) . . ?
N15 Fe3 N10 160.7(2) . . ?
O2 Fe3 N12 170.44(19) . . ?
N102 Fe3 N12 87.9(2) . . ?
N13 Fe3 N12 81.4(2) . . ?
N15 Fe3 N12 89.2(2) . . ?
N10 Fe3 N12 75.7(2) . . ?
O2 Fe4 N103 98.6(3) . . ?
O2 Fe4 N18 94.1(4) . . ?
N103 Fe4 N18 164.2(4) . . ?
O2 Fe4 N21 95.7(2) . . ?
N103 Fe4 N21 93.4(3) . . ?
N18 Fe4 N21 94.6(4) . . ?
O2 Fe4 N16 98.9(2) . . ?
N103 Fe4 N16 93.4(4) . . ?
N18 Fe4 N16 75.3(4) . . ?
N21 Fe4 N16 162.7(3) . . ?
O2 Fe4 N19 171.2(3) . . ?
N103 Fe4 N19 83.7(5) . . ?
N18 Fe4 N19 85.2(6) . . ?
N21 Fe4 N19 75.6(3) . . ?
N16 Fe4 N19 89.4(3) . . ?
O3 Fe5 N104 97.2(3) . . ?
O3 Fe5 N22 97.6(2) . . ?
N104 Fe5 N22 95.1(3) . . ?
O3 Fe5 N27 100.8(3) . . ?
N104 Fe5 N27 96.0(3) . . ?
N22 Fe5 N27 157.1(3) . . ?
O3 Fe5 N25 96.7(2) . . ?
N104 Fe5 N25 165.5(3) . . ?
N22 Fe5 N25 87.4(2) . . ?
N27 Fe5 N25 77.0(3) . . ?
O3 Fe5 N24 173.3(2) . . ?
N104 Fe5 N24 84.8(3) . . ?
N22 Fe5 N24 75.8(3) . . ?
N27 Fe5 N24 85.4(3) . . ?
N25 Fe5 N24 81.9(2) . . ?
O3 Fe6 N105 95.9(3) . . ?
O3 Fe6 N30 96.6(2) . . ?
N105 Fe6 N30 164.2(2) . . ?
O3 Fe6 N33 95.4(2) . . ?
N105 Fe6 N33 98.2(3) . . ?
N30 Fe6 N33 90.1(3) . . ?
O3 Fe6 N28 100.7(2) . . ?
N105 Fe6 N28 91.2(3) . . ?
N30 Fe6 N28 77.0(3) . . ?
N33 Fe6 N28 160.4(3) . . ?
O3 Fe6 N31 170.4(3) . . ?
N105 Fe6 N31 87.8(4) . . ?
N30 Fe6 N31 81.4(3) . . ?
N33 Fe6 N31 75.2(3) . . ?
N28 Fe6 N31 88.1(3) . . ?
C1 N1 C4 106.1(5) . . ?
C1 N1 Fe1 142.5(4) . . ?
C4 N1 Fe1 111.4(4) . . ?
C1 N2 C2 109.2(5) . . ?
C5 N3 C6 119.9(6) . . ?
C5 N3 Fe1 113.7(4) . . ?
C6 N3 Fe1 126.3(4) . . ?
C8 N4 C7 119.0(7) . . ?
C8 N4 Fe2 115.2(6) . . ?
C7 N4 Fe2 125.7(4) . . ?
C10 N5 C12 109.2(9) . . ?
C12 N6 C9 108.0(7) . . ?
C12 N6 Fe2 140.8(6) . . ?
C9 N6 Fe2 111.2(5) . . ?
C13 N7 C16 106.2(6) . . ?
C13 N7 Fe2 141.2(5) . . ?
C16 N7 Fe2 112.6(4) . . ?
C13 N8 C14 109.7(6) . . ?
C17 N9 C18 120.5(5) . . ?
C17 N9 Fe2 117.0(4) . . ?
C18 N9 Fe2 122.5(4) . . ?
C20 N10 C19 122.0(6) . . ?
C20 N10 Fe3 115.7(4) . . ?
C19 N10 Fe3 122.0(4) . . ?
C22 N11 C24 109.3(6) . . ?
C24 N12 C21 105.6(6) . . ?
C24 N12 Fe3 142.9(5) . . ?
C21 N12 Fe3 111.4(4) . . ?
C25 N13 C28 104.5(6) . . ?
C25 N13 Fe3 141.1(5) . . ?
C28 N13 Fe3 114.5(5) . . ?
C25 N14 C26 109.2(6) . . ?
C29 N15 C30 119.3(7) . . ?
C29 N15 Fe3 114.5(5) . . ?
C30 N15 Fe3 126.1(6) . . ?
C32 N16 C31 116.8(9) . . ?
C32 N16 Fe4 116.1(7) . . ?
C31 N16 Fe4 127.1(8) . . ?
C34 N17 C36 105.7(13) . . ?
C36 N18 C33 107.4(13) . . ?
C36 N18 Fe4 139.6(10) . . ?
C33 N18 Fe4 112.9(10) . . ?
C37 N19 C40 107.6(9) . . ?
C37 N19 Fe4 139.2(8) . . ?
C40 N19 Fe4 113.1(7) . . ?
C38 N20 C37 111.4(9) . . ?
C41 N21 C42 119.3(7) . . ?
C41 N21 Fe4 116.6(6) . . ?
C42 N21 Fe4 124.1(5) . . ?
C44 N22 C43 121.1(6) . . ?
C44 N22 Fe5 114.8(5) . . ?
C43 N22 Fe5 123.6(4) . . ?
C48 N23 C46 110.9(11) . . ?
C48 N24 C45 106.1(9) . . ?
C48 N24 Fe5 142.6(8) . . ?
C45 N24 Fe5 111.2(6) . . ?
C49 N25 C52 106.0(6) . . ?
C49 N25 Fe5 141.6(5) . . ?
C52 N25 Fe5 112.2(5) . . ?
C49 N26 C50 108.1(6) . . ?
C53 N27 C54 119.4(8) . . ?
C53 N27 Fe5 113.8(5) . . ?
C54 N27 Fe5 126.6(6) . . ?
C56 N28 C55 120.5(8) . . ?
C56 N28 Fe6 111.9(7) . . ?
C55 N28 Fe6 127.5(6) . . ?
C60 N29 C58 108.8(9) . . ?
C60 N30 C57 105.1(8) . . ?
C60 N30 Fe6 142.6(6) . . ?
C57 N30 Fe6 111.8(7) . . ?
C64 N31 C61 106.3(10) . . ?
C64 N31 Fe6 112.5(6) . . ?
C61 N31 Fe6 141.2(9) . . ?
C61 N32 C62 109.6(8) . . ?
C65 N33 C66 122.0(8) . . ?
C65 N33 Fe6 115.5(6) . . ?
C66 N33 Fe6 122.4(5) . . ?
C68 N34 C67 118.0(6) . . ?
C68 N34 Fe1 118.9(5) . . ?
C67 N34 Fe1 123.1(4) . . ?
C70 N35 C72 107.8(7) . . ?
C72 N36 C69 107.3(7) . . ?
C72 N36 Fe1 140.4(6) . . ?
C69 N36 Fe1 111.6(5) . . ?
C100 N100 Fe1 169.5(8) . . ?
C101 N101 Fe2 175.0(6) . . ?
C102 N102 Fe3 175.3(8) . . ?
C103 N103 Fe4 160.8(9) . . ?
C104 N104 Fe5 174.0(8) . . ?
C105 N105 Fe6 172.1(9) . . ?
Fe1 O1 Fe2 131.3(3) . . ?
Fe4 O2 Fe3 136.0(3) . . ?
Fe5 O3 Fe6 133.3(3) . . ?
F1 Fe7 F1 176.4(2) . 2 ?
F1 Fe7 F3 91.79(11) . . ?
F1 Fe7 F3 91.79(11) 2 . ?
F1 Fe7 F2 90.46(15) . . ?
F1 Fe7 F2 89.53(15) 2 . ?
F3 Fe7 F2 90.06(11) . . ?
F1 Fe7 F2 89.53(15) . 2 ?
F1 Fe7 F2 90.47(15) 2 2 ?
F3 Fe7 F2 90.05(11) . 2 ?
F2 Fe7 F2 179.9(2) . 2 ?
F1 Fe7 F4 88.21(11) . . ?
F1 Fe7 F4 88.21(11) 2 . ?
F3 Fe7 F4 180.0 . . ?
F2 Fe7 F4 89.94(11) . . ?
F2 Fe7 F4 89.95(11) 2 . ?
N200 C200 S200 176.4(18) . . ?
N300 C300 S300 170.8(15) . . ?
N400 C400 S400 167.1(15) . . ?
N500 C500 S500 154(4) . . ?
N600 C600 S600 149.7(16) . . ?
S600 S600 C600 125.7(14) 2 . ?
N700 C700 S700 156(4) . . ?
N800 C800 S800 148(3) . . ?

_refine_diff_density_max         2.251
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.123

_shelxl_version_number           2013-4

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.165 0.250 -0.085 4163 675 ' '
2 0.665 0.750 -0.085 4163 675 ' '
3 0.230 0.838 0.052 24 4 ' '
4 0.730 0.338 0.052 24 4 ' '
5 0.270 0.338 0.448 24 5 ' '
6 0.770 0.838 0.448 24 5 ' '
7 0.230 0.162 0.552 25 3 ' '
8 0.730 0.662 0.552 25 3 ' '
9 0.270 0.662 0.948 25 4 ' '
10 0.770 0.162 0.948 25 4 ' '
_platon_squeeze_details          
;
The subroutine SQUEEZE from PLATON was used to remove the diffracting component of disordered solvents resulting in two voids of ca. 4163 Angstrom3 and 675 electrons/cell plus eight smaller voids of less than 25 Angstrom3 and 5 electrons/cell omitted. This corresponds to ca. 9 CH3OH + 1 H2O molecules per asymmetric unit. The contribution of these molecules has been included in the unit cell contents used in the refinement.
;


_database_code_depnum_ccdc_archive 'CCDC 973770'

data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H108 Cl5 Fe8 N59 O30 S11'
_chemical_formula_weight         3484.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, -x, z+3/4'
'-y, x+1/2, z+1/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'-x+1, -y+1, z+1'
'x+1, -y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, -x+1/2, z+5/4'
'-y+1/2, x+1, z+3/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   28.5279(3)
_cell_length_b                   28.5279(3)
_cell_length_c                   41.3731(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33671.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14623
_cell_measurement_theta_min      2.8503
_cell_measurement_theta_max      27.4399

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             14112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.960
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_reflns_number            178800
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19224
_reflns_number_gt                8631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
EADP restraints were used for N8-C12 and C29-N17 pairs.
DFIX restraints were used to fix distances of disordered NCS- and ClO4- counterions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19224
_refine_ls_number_parameters     898
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_gt           0.1109
_refine_ls_wR_factor_ref         0.3470
_refine_ls_wR_factor_gt          0.2758
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.012
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0856(11) 0.1416(10) 0.9239(7) 0.125(11) Uani 1 1 d . . . . .
H1 H 0.0887 0.1312 0.9027 0.150 Uiso 1 1 calc R U . . .
C2 C 0.0970(9) 0.1834(7) 0.9664(8) 0.117(10) Uani 1 1 d . . . . .
H2 H 0.1075 0.2069 0.9801 0.140 Uiso 1 1 calc R U . . .
C3 C 0.0689(7) 0.1446(6) 0.9738(6) 0.079(5) Uani 1 1 d . . . . .
C4 C 0.0499(6) 0.1281(6) 1.0034(5) 0.064(4) Uani 1 1 d . . . . .
H4 H 0.0538 0.1452 1.0224 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0070(6) 0.0733(5) 1.0338(5) 0.066(4) Uani 1 1 d . . . . .
H5A H 0.0144 0.0956 1.0507 0.079 Uiso 1 1 calc R U . . .
H5B H 0.0214 0.0437 1.0395 0.079 Uiso 1 1 calc R U . . .
C6 C -0.0451(6) 0.0667(7) 1.0328(4) 0.068(4) Uani 1 1 d . . . . .
H6A H -0.0527 0.0436 1.0164 0.081 Uiso 1 1 calc R U . . .
H6B H -0.0556 0.0548 1.0535 0.081 Uiso 1 1 calc R U . . .
C7 C -0.0987(6) 0.1087(7) 1.0026(6) 0.081(6) Uani 1 1 d . . . . .
H7 H -0.1025 0.0814 0.9906 0.097 Uiso 1 1 calc R U . . .
C8 C -0.1253(8) 0.1492(7) 0.9949(6) 0.089(6) Uani 1 1 d . . . . .
C9 C -0.1611(12) 0.1567(12) 0.9756(8) 0.145(12) Uani 1 1 d . . . . .
H9 H -0.1750 0.1354 0.9616 0.174 Uiso 1 1 calc R U . . .
C10 C -0.1464(9) 0.2204(9) 1.0027(8) 0.107(8) Uani 1 1 d . . . . .
H10 H -0.1476 0.2513 1.0096 0.129 Uiso 1 1 calc R U . . .
C11 C -0.1551(7) 0.1270(8) 1.0857(5) 0.083(6) Uani 1 1 d . . . . .
H11 H -0.1511 0.0963 1.0787 0.100 Uiso 1 1 calc R U . . .
N8 N -0.1900(7) 0.1402(7) 1.1033(5) 0.110(5) Uani 1 1 d . . . . .
H8 H -0.2123 0.1225 1.1102 0.132 Uiso 1 1 calc R U . . .
C13 C -0.1442(7) 0.1971(8) 1.0930(6) 0.090(6) Uani 1 1 d . . . . .
C14 C -0.1195(9) 0.2431(7) 1.0890(7) 0.102(7) Uani 1 1 d . . . . .
H14 H -0.1316 0.2705 1.0980 0.122 Uiso 1 1 calc R U . . .
C15 C -0.0569(8) 0.2874(6) 1.0704(6) 0.085(6) Uani 1 1 d . . . . .
H15A H -0.0786 0.3129 1.0744 0.101 Uiso 1 1 calc R U . . .
H15B H -0.0451 0.2907 1.0485 0.101 Uiso 1 1 calc R U . . .
C16 C -0.0167(8) 0.2912(7) 1.0936(6) 0.091(6) Uani 1 1 d . . . . .
H16A H -0.0007 0.3207 1.0901 0.109 Uiso 1 1 calc R U . . .
H16B H -0.0288 0.2913 1.1155 0.109 Uiso 1 1 calc R U . . .
C17 C 0.0528(8) 0.2601(7) 1.0731(5) 0.078(5) Uani 1 1 d . . . . .
H17 H 0.0585 0.2887 1.0631 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0845(6) 0.2219(5) 1.0702(4) 0.060(4) Uani 1 1 d . . . . .
C19 C 0.1252(7) 0.2157(8) 1.0544(4) 0.081(6) Uani 1 1 d . . . . .
H19 H 0.1399 0.2380 1.0415 0.098 Uiso 1 1 calc R U . . .
C20 C 0.1088(6) 0.1517(8) 1.0805(5) 0.081(5) Uani 1 1 d . . . . .
H20 H 0.1111 0.1218 1.0894 0.097 Uiso 1 1 calc R U . . .
C21 C 0.0782(14) 0.2507(9) 1.1620(7) 0.144(13) Uani 1 1 d . . . . .
H21 H 0.0759 0.2799 1.1522 0.173 Uiso 1 1 calc R U . . .
C22 C 0.0982(14) 0.1939(10) 1.1965(7) 0.149(14) Uani 1 1 d . . . . .
H22 H 0.1105 0.1772 1.2137 0.179 Uiso 1 1 calc R U . . .
C23 C 0.0707(9) 0.1777(7) 1.1725(5) 0.090(6) Uani 1 1 d . . . . .
C24 C 0.0561(6) 0.1300(7) 1.1660(4) 0.071(5) Uani 1 1 d . . . . .
H24 H 0.0642 0.1056 1.1797 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0192(6) 0.0739(5) 1.1331(4) 0.066(4) Uani 1 1 d . . . . .
H25A H 0.0325 0.0539 1.1497 0.079 Uiso 1 1 calc R U . . .
H25B H 0.0335 0.0652 1.1127 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0326(6) 0.0651(6) 1.1312(4) 0.062(4) Uani 1 1 d . . . . .
H26A H -0.0458 0.0847 1.1143 0.074 Uiso 1 1 calc R U . . .
H26B H -0.0378 0.0327 1.1251 0.074 Uiso 1 1 calc R U . . .
C27 C -0.0913(7) 0.1034(7) 1.1613(5) 0.086(6) Uani 1 1 d . . . . .
H27 H -0.1008 0.1174 1.1422 0.103 Uiso 1 1 calc R U . . .
C28 C -0.1145(7) 0.1138(8) 1.1917(6) 0.090(6) Uani 1 1 d . . . . .
C29 C -0.1473(10) 0.1429(9) 1.1989(9) 0.132(8) Uani 1 1 d . . . . .
H29 H -0.1619 0.1640 1.1850 0.158 Uiso 1 1 calc R U . . .
C30 C -0.1270(10) 0.1042(9) 1.2423(6) 0.105(8) Uani 1 1 d . . . . .
H30 H -0.1254 0.0941 1.2636 0.126 Uiso 1 1 calc R U . . .
C31 C -0.1304(6) -0.0248(7) 1.1776(5) 0.072(5) Uani 1 1 d . . . . .
H31 H -0.1322 -0.0131 1.1566 0.086 Uiso 1 1 calc R U . . .
C32 C -0.1448(6) -0.0659(7) 1.2218(5) 0.079(5) Uani 1 1 d . . . . .
H32 H -0.1587 -0.0871 1.2359 0.095 Uiso 1 1 calc R U . . .
C33 C -0.1101(6) -0.0356(7) 1.2292(4) 0.073(5) Uani 1 1 d . . . . .
C34 C -0.0839(7) -0.0238(8) 1.2562(5) 0.076(5) Uani 1 1 d . . . . .
H34 H -0.0904 -0.0383 1.2759 0.091 Uiso 1 1 calc R U . . .
C35 C -0.0237(7) 0.0145(9) 1.2842(4) 0.088(6) Uani 1 1 d . . . . .
H35A H -0.0421 0.0060 1.3030 0.105 Uiso 1 1 calc R U . . .
H35B H -0.0165 0.0477 1.2857 0.105 Uiso 1 1 calc R U . . .
C36 C 0.0154(7) 0.0214(9) 0.8818(4) 0.091(7) Uani 1 1 d . . . . .
H36A H 0.0354 0.0205 0.8629 0.109 Uiso 1 1 calc R U . . .
H36B H -0.0043 0.0490 0.8801 0.109 Uiso 1 1 calc R U . . .
C37 C 0.0870(7) 0.0135(8) 0.9097(4) 0.077(5) Uani 1 1 d . . . . .
H37 H 0.0999 0.0047 0.8900 0.093 Uiso 1 1 calc R U . . .
C38 C 0.1144(7) 0.0129(8) 0.9372(4) 0.075(5) Uani 1 1 d . . . . .
C39 C 0.1607(9) -0.0035(12) 0.9442(6) 0.114(9) Uani 1 1 d . . . . .
H39 H 0.1817 -0.0176 0.9300 0.137 Uiso 1 1 calc R U . . .
C40 C 0.1268(7) 0.0272(7) 0.9878(5) 0.074(5) Uani 1 1 d . . . . .
H40 H 0.1226 0.0379 1.0088 0.089 Uiso 1 1 calc R U . . .
C100 C -0.0681(10) 0.0936(9) 0.9218(8) 0.114(8) Uani 1 1 d . . . . .
C200 C 0.0025(6) 0.2372(6) 1.0084(5) 0.065(4) Uani 1 1 d . . . . .
C300 C -0.0665(14) 0.2238(8) 1.1618(10) 0.18(2) Uani 1 1 d . . . . .
C400 C 0.0166(7) 0.1116(8) 1.2428(6) 0.088(6) Uani 1 1 d . . . . .
Fe1 Fe 0.02427(8) 0.05275(8) 0.95799(5) 0.0578(6) Uani 1 1 d . . . . .
Fe2 Fe -0.06379(8) 0.17615(8) 1.05119(6) 0.0637(6) Uani 1 1 d . . . . .
Fe3 Fe 0.01082(9) 0.18412(8) 1.11303(6) 0.0680(7) Uani 1 1 d . . . . .
Fe4 Fe -0.04411(8) 0.03920(9) 1.20711(6) 0.0637(6) Uani 1 1 d . . . . .
N1 N 0.0599(6) 0.1192(6) 0.9470(4) 0.081(5) Uani 1 1 d . . . . .
N2 N 0.1049(9) 0.1787(8) 0.9350(6) 0.127(8) Uani 1 1 d . . . . .
H2A H 0.1209 0.1981 0.9235 0.152 Uiso 1 1 calc R U . . .
N3 N 0.0276(4) 0.0898(4) 1.0035(3) 0.057(3) Uani 1 1 d . . . . .
N4 N -0.0697(4) 0.1097(5) 1.0256(4) 0.062(4) Uani 1 1 d . . . . .
N5 N -0.1172(6) 0.1889(6) 1.0139(5) 0.086(5) Uani 1 1 d . . . . .
N6 N -0.1734(7) 0.2028(10) 0.9807(6) 0.125(8) Uani 1 1 d . . . . .
H6 H -0.1955 0.2175 0.9708 0.150 Uiso 1 1 calc R U . . .
N7 N -0.1258(5) 0.1610(5) 1.0788(5) 0.082(5) Uani 1 1 d . . . . .
C12 C -0.1857(8) 0.1869(9) 1.1090(7) 0.110(5) Uani 1 1 d . . . . .
H12 H -0.2053 0.2068 1.1206 0.132 Uiso 1 1 calc R U . . .
N9 N -0.0818(6) 0.2434(5) 1.0730(4) 0.077(4) Uani 1 1 d . . . . .
N10 N 0.0163(6) 0.2533(5) 1.0902(4) 0.076(4) Uani 1 1 d . . . . .
N11 N 0.1420(7) 0.1711(7) 1.0602(4) 0.092(5) Uani 1 1 d . . . . .
H11A H 0.1672 0.1584 1.0530 0.111 Uiso 1 1 calc R U . . .
N12 N 0.0748(5) 0.1793(5) 1.0856(3) 0.067(4) Uani 1 1 d . . . . .
N13 N 0.0569(7) 0.2126(7) 1.1509(4) 0.093(5) Uani 1 1 d . . . . .
N14 N 0.1041(12) 0.2421(8) 1.1896(5) 0.152(11) Uani 1 1 d . . . . .
H14A H 0.1205 0.2620 1.2003 0.183 Uiso 1 1 calc R U . . .
N15 N 0.0314(6) 0.1228(5) 1.1404(4) 0.072(4) Uani 1 1 d . . . . .
N16 N -0.0575(5) 0.0747(5) 1.1619(3) 0.064(3) Uani 1 1 d . . . . .
N17 N -0.1563(8) 0.1368(7) 1.2312(7) 0.132(8) Uani 1 1 d . . . . .
H17A H -0.1772 0.1514 1.2423 0.158 Uiso 1 1 calc R U . . .
N18 N -0.1004(5) 0.0883(6) 1.2181(4) 0.082(5) Uani 1 1 d . . . . .
N19 N -0.1014(5) -0.0089(5) 1.2004(3) 0.065(4) Uani 1 1 d . . . . .
N20 N -0.1564(5) -0.0601(6) 1.1893(4) 0.078(4) Uani 1 1 d . . . . .
H20A H -0.1767 -0.0763 1.1787 0.094 Uiso 1 1 calc R U . . .
N21 N -0.0515(5) 0.0059(7) 1.2547(3) 0.076(4) Uani 1 1 d . . . . .
N22 N 0.0452(6) 0.0257(6) 0.9111(3) 0.079(5) Uani 1 1 d . . . . .
N23 N 0.1675(6) 0.0058(8) 0.9762(4) 0.096(6) Uani 1 1 d . . . . .
H23 H 0.1923 -0.0003 0.9873 0.116 Uiso 1 1 calc R U . . .
N24 N 0.0956(5) 0.0302(5) 0.9652(3) 0.065(4) Uani 1 1 d . . . . .
N100 N -0.0357(7) 0.0824(6) 0.9399(4) 0.083(4) Uani 1 1 d . . . . .
N200 N -0.0173(5) 0.2071(5) 1.0209(3) 0.066(4) Uani 1 1 d . . . . .
N300 N -0.0422(6) 0.2029(5) 1.1435(4) 0.083(5) Uani 1 1 d . . . . .
N400 N -0.0011(6) 0.0893(6) 1.2252(4) 0.082(5) Uani 1 1 d . . . . .
O1 O 0.0000 0.0000 0.9744(4) 0.056(3) Uani 1 2 d S T P . .
O2 O -0.0243(4) 0.1570(4) 1.0823(3) 0.065(3) Uani 1 1 d . . . . .
O3 O 0.0000 0.0000 1.1917(3) 0.057(4) Uani 1 2 d S T P . .
S100 S -0.1128(3) 0.1062(3) 0.9010(2) 0.137(3) Uani 1 1 d . . . . .
S200 S 0.03206(19) 0.28013(17) 0.99131(13) 0.0817(14) Uani 1 1 d . . . . .
S300 S -0.1030(8) 0.2527(5) 1.1791(7) 0.47(2) Uani 1 1 d . . . . .
S400 S 0.0461(3) 0.1460(3) 1.27010(18) 0.131(3) Uani 1 1 d . . . . .
Cl1 Cl 0.86117(16) 0.98598(16) 0.08238(12) 0.0745(12) Uani 1 1 d . . . . .
O101 O 0.8357(7) 1.0087(7) 0.0573(4) 0.122(6) Uani 1 1 d . . . . .
O102 O 0.8781(7) 1.0199(5) 0.1046(4) 0.110(5) Uani 1 1 d . . . . .
O103 O 0.8354(7) 0.9539(7) 0.1004(5) 0.131(6) Uani 1 1 d . . . . .
O104 O 0.9008(6) 0.9650(7) 0.0694(4) 0.116(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5957(4) 0.1204(3) 0.08713(18) 0.122(2) Uani 1 1 d . . . . .
O201 O 0.5586(7) 0.1144(6) 0.0726(5) 0.123(6) Uani 1 1 d . . . . .
O202 O 0.6276(10) 0.1459(11) 0.0674(6) 0.183(11) Uani 1 1 d . . . . .
O203 O 0.6094(10) 0.0761(8) 0.0941(6) 0.179(11) Uani 1 1 d . . . . .
O204 O 0.5900(12) 0.1473(9) 0.1148(5) 0.184(11) Uani 1 1 d . . . . .
S700 S 0.7248(5) 0.2732(5) 0.9834(3) 0.099(3) Uiso 0.5 1 d D . P A 1
N700 N 0.6891(18) 0.267(2) 0.9197(8) 0.139(18) Uiso 0.5 1 d D . P A 1
C700 C 0.7167(10) 0.2672(10) 0.9408(5) 0.050(7) Uiso 0.5 1 d D . P A 1
O300 O 0.7121(15) 0.3161(13) 0.9714(10) 0.135(13) Uiso 0.5 1 d D . P B 2
O303 O 0.7530(10) 0.2513(11) 0.9578(9) 0.098(8) Uiso 0.5 1 d D . P B 2
O302 O 0.6866(9) 0.2473(9) 0.9920(6) 0.082(7) Uiso 0.5 1 d D . P B 2
O301 O 0.676(2) 0.252(3) 0.9372(17) 0.21(3) Uiso 0.5 1 d D . P B 2
Cl3 Cl 0.7066(12) 0.2666(11) 0.9625(9) 0.238(12) Uiso 0.5 1 d D . P B 2
N500 N 0.7082(18) 0.9550(16) 0.1807(13) 0.137(16) Uiso 0.5 1 d D . P . .
S500 S 0.7715(12) 0.8911(12) 0.1596(9) 0.231(12) Uiso 0.5 1 d D . P . .
C500 C 0.732(3) 0.926(3) 0.177(2) 0.20(4) Uiso 0.5 1 d D . P . .
S800 S 0.8156(14) 0.3580(13) 0.0743(7) 0.253(14) Uiso 0.5 1 d D . P . .
C800 C 0.8175(9) 0.3375(9) 0.0374(6) 0.046(6) Uiso 0.5 1 d D . P . .
N800 N 0.8335(13) 0.3289(14) 0.0132(7) 0.099(10) Uiso 0.5 1 d D . P . .
O400 O 0.7174(13) 0.3871(14) 1.0382(9) 0.121(11) Uiso 0.5 1 d . . P . .
O401 O 0.9191(11) 0.9293(11) 0.3333(8) 0.102(9) Uiso 0.5 1 d . . P . .
O402 O -0.0290(12) 0.2519(13) 1.2587(9) 0.114(10) Uiso 0.5 1 d . . P . .
O403 O 0.7451(9) 0.0787(9) 0.1241(6) 0.081(7) Uiso 0.5 1 d . . P . .
O405 O 0.7146(19) 0.0298(18) 0.0742(14) 0.174(18) Uiso 0.5 1 d . . P . .
O404 O 0.744(3) 0.169(3) 1.036(2) 0.27(4) Uiso 0.5 1 d . . P . .


_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 N2 1.28(4) . ?
C1 N1 1.36(3) . ?
C2 N2 1.33(3) . ?
C2 C3 1.40(3) . ?
C3 N1 1.35(3) . ?
C3 C4 1.42(3) . ?
C4 N3 1.27(2) . ?
C5 N3 1.46(2) . ?
C5 C6 1.50(3) . ?
C6 N4 1.44(2) . ?
C7 N4 1.26(2) . ?
C7 C8 1.42(3) . ?
C8 C9 1.31(4) . ?
C8 N5 1.40(3) . ?
C9 N6 1.38(4) . ?
C10 N6 1.29(3) . ?
C10 N5 1.31(3) . ?
C11 N8 1.29(2) . ?
C11 N7 1.31(2) . ?
N8 C12 1.36(3) . ?
C13 N7 1.30(3) . ?
C13 C12 1.39(3) . ?
C13 C14 1.50(3) . ?
C14 N9 1.26(3) . ?
C15 N9 1.45(2) . ?
C15 C16 1.50(3) . ?
C16 N10 1.44(3) . ?
C17 N10 1.27(3) . ?
C17 C18 1.42(3) . ?
C18 C19 1.35(3) . ?
C18 N12 1.40(2) . ?
C19 N11 1.38(3) . ?
C20 N12 1.27(2) . ?
C20 N11 1.38(2) . ?
C21 N13 1.32(3) . ?
C21 N14 1.38(4) . ?
C22 C23 1.35(3) . ?
C22 N14 1.41(4) . ?
C23 N13 1.39(3) . ?
C23 C24 1.45(3) . ?
C24 N15 1.29(2) . ?
C25 N15 1.47(2) . ?
C25 C26 1.50(2) . ?
C26 N16 1.48(2) . ?
C27 N16 1.27(2) . ?
C27 C28 1.45(3) . ?
C28 C29 1.29(3) . ?
C28 N18 1.37(3) . ?
C29 N17 1.37(4) . ?
C30 N17 1.33(4) . ?
C30 N18 1.34(3) . ?
C31 N19 1.33(2) . ?
C31 N20 1.34(2) . ?
C32 C33 1.35(3) . ?
C32 N20 1.39(3) . ?
C33 C34 1.39(3) . ?
C33 N19 1.44(2) . ?
C34 N21 1.26(2) . ?
C35 N21 1.47(2) . ?
C35 C35 1.58(4) 11_444 ?
C36 N22 1.49(3) . ?
C36 C36 1.50(4) 11_444 ?
C37 N22 1.24(2) . ?
C37 C38 1.38(3) . ?
C38 N24 1.37(2) . ?
C38 C39 1.43(3) . ?
C39 N23 1.36(3) . ?
C40 N24 1.29(2) . ?
C40 N23 1.40(2) . ?
C100 N100 1.23(3) . ?
C100 S100 1.58(3) . ?
C200 N200 1.15(2) . ?
C200 S200 1.647(18) . ?
C300 N300 1.19(3) . ?
C300 S300 1.51(3) . ?
C400 N400 1.09(2) . ?
C400 S400 1.72(2) . ?
Fe1 O1 1.790(6) . ?
Fe1 N100 2.049(19) . ?
Fe1 N24 2.154(14) . ?
Fe1 N3 2.161(13) . ?
Fe1 N22 2.172(14) . ?
Fe1 N1 2.199(16) . ?
Fe2 O2 1.797(13) . ?
Fe2 N200 2.027(15) . ?
Fe2 N7 2.148(15) . ?
Fe2 N4 2.178(14) . ?
Fe2 N9 2.180(14) . ?
Fe2 N5 2.199(17) . ?
Fe3 O2 1.793(12) . ?
Fe3 N300 2.039(16) . ?
Fe3 N12 2.153(14) . ?
Fe3 N15 2.165(15) . ?
Fe3 N10 2.194(15) . ?
Fe3 N13 2.201(18) . ?
Fe4 O3 1.801(6) . ?
Fe4 N400 2.027(18) . ?
Fe4 N19 2.152(14) . ?
Fe4 N16 2.161(14) . ?
Fe4 N18 2.178(16) . ?
Fe4 N21 2.196(16) . ?
O1 Fe1 1.790(6) 11_444 ?
O3 Fe4 1.801(6) 11_444 ?
Cl1 O104 1.389(19) . ?
Cl1 O103 1.391(17) . ?
Cl1 O102 1.419(15) . ?
Cl1 O101 1.423(16) . ?
Cl2 O201 1.229(19) . ?
Cl2 O203 1.354(19) . ?
Cl2 O204 1.39(2) . ?
Cl2 O202 1.42(3) . ?
S700 C700 1.79(2) . ?
N700 C700 1.17(2) . ?
O300 Cl3 1.47(3) . ?
O303 Cl3 1.41(2) . ?
O302 Cl3 1.45(3) . ?
O301 Cl3 1.44(3) . ?
N500 C500 1.10(3) . ?
S500 C500 1.65(3) . ?
S800 C800 1.64(2) . ?
C800 N800 1.13(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 112(3) . . ?
N2 C2 C3 104(2) . . ?
N1 C3 C2 111(2) . . ?
N1 C3 C4 117.3(16) . . ?
C2 C3 C4 132(2) . . ?
N3 C4 C3 118.8(17) . . ?
N3 C5 C6 114.5(15) . . ?
N4 C6 C5 112.5(14) . . ?
N4 C7 C8 120.1(19) . . ?
C9 C8 N5 110(2) . . ?
C9 C8 C7 133(2) . . ?
N5 C8 C7 116.5(18) . . ?
C8 C9 N6 105(3) . . ?
N6 C10 N5 111(2) . . ?
N8 C11 N7 114(2) . . ?
C11 N8 C12 108.3(19) . . ?
N7 C13 C12 113(2) . . ?
N7 C13 C14 117.1(17) . . ?
C12 C13 C14 130(2) . . ?
N9 C14 C13 117.5(18) . . ?
N9 C15 C16 112.9(18) . . ?
N10 C16 C15 112.5(17) . . ?
N10 C17 C18 116.8(18) . . ?
C19 C18 N12 106.1(16) . . ?
C19 C18 C17 133.8(18) . . ?
N12 C18 C17 120.1(16) . . ?
C18 C19 N11 109.7(17) . . ?
N12 C20 N11 112(2) . . ?
N13 C21 N14 113(2) . . ?
C23 C22 N14 105(2) . . ?
C22 C23 N13 113(2) . . ?
C22 C23 C24 129(2) . . ?
N13 C23 C24 118(2) . . ?
N15 C24 C23 117.5(19) . . ?
N15 C25 C26 113.8(14) . . ?
N16 C26 C25 113.3(14) . . ?
N16 C27 C28 118(2) . . ?
C29 C28 N18 112(2) . . ?
C29 C28 C27 132(3) . . ?
N18 C28 C27 116.5(18) . . ?
C28 C29 N17 106(3) . . ?
N17 C30 N18 110(2) . . ?
N19 C31 N20 110.0(17) . . ?
C33 C32 N20 108.7(16) . . ?
C32 C33 C34 137.4(19) . . ?
C32 C33 N19 106.1(16) . . ?
C34 C33 N19 116.5(16) . . ?
N21 C34 C33 121.4(17) . . ?
N21 C35 C35 111.8(16) . 11_444 ?
N22 C36 C36 113.6(16) . 11_444 ?
N22 C37 C38 120.6(18) . . ?
N24 C38 C37 118.1(17) . . ?
N24 C38 C39 108.0(17) . . ?
C37 C38 C39 133.9(18) . . ?
N23 C39 C38 105.2(18) . . ?
N24 C40 N23 110.7(17) . . ?
N100 C100 S100 175(3) . . ?
N200 C200 S200 178.3(18) . . ?
N300 C300 S300 169(5) . . ?
N400 C400 S400 178(2) . . ?
O1 Fe1 N100 99.3(5) . . ?
O1 Fe1 N24 93.5(4) . . ?
N100 Fe1 N24 164.1(6) . . ?
O1 Fe1 N3 95.6(6) . . ?
N100 Fe1 N3 98.8(6) . . ?
N24 Fe1 N3 89.1(5) . . ?
O1 Fe1 N22 98.4(6) . . ?
N100 Fe1 N22 92.8(7) . . ?
N24 Fe1 N22 76.0(6) . . ?
N3 Fe1 N22 160.1(6) . . ?
O1 Fe1 N1 169.2(6) . . ?
N100 Fe1 N1 87.4(7) . . ?
N24 Fe1 N1 81.3(6) . . ?
N3 Fe1 N1 74.8(6) . . ?
N22 Fe1 N1 89.7(6) . . ?
O2 Fe2 N200 99.5(5) . . ?
O2 Fe2 N7 94.3(6) . . ?
N200 Fe2 N7 162.7(6) . . ?
O2 Fe2 N4 97.6(6) . . ?
N200 Fe2 N4 97.4(5) . . ?
N7 Fe2 N4 91.1(5) . . ?
O2 Fe2 N9 96.8(6) . . ?
N200 Fe2 N9 91.5(6) . . ?
N7 Fe2 N9 76.3(6) . . ?
N4 Fe2 N9 161.5(6) . . ?
O2 Fe2 N5 171.2(6) . . ?
N200 Fe2 N5 87.0(6) . . ?
N7 Fe2 N5 80.5(7) . . ?
N4 Fe2 N5 75.5(6) . . ?
N9 Fe2 N5 89.0(7) . . ?
O2 Fe3 N300 97.9(6) . . ?
O2 Fe3 N12 94.2(5) . . ?
N300 Fe3 N12 166.0(6) . . ?
O2 Fe3 N15 100.0(6) . . ?
N300 Fe3 N15 95.2(6) . . ?
N12 Fe3 N15 89.6(6) . . ?
O2 Fe3 N10 97.0(5) . . ?
N300 Fe3 N10 94.8(6) . . ?
N12 Fe3 N10 76.7(6) . . ?
N15 Fe3 N10 158.9(7) . . ?
O2 Fe3 N13 175.8(7) . . ?
N300 Fe3 N13 84.5(7) . . ?
N12 Fe3 N13 83.8(6) . . ?
N15 Fe3 N13 76.4(7) . . ?
N10 Fe3 N13 86.1(7) . . ?
O3 Fe4 N400 98.4(5) . . ?
O3 Fe4 N19 95.1(4) . . ?
N400 Fe4 N19 163.1(6) . . ?
O3 Fe4 N16 96.1(6) . . ?
N400 Fe4 N16 95.6(6) . . ?
N19 Fe4 N16 93.0(5) . . ?
O3 Fe4 N18 171.3(6) . . ?
N400 Fe4 N18 85.2(7) . . ?
N19 Fe4 N18 82.9(6) . . ?
N16 Fe4 N18 75.5(6) . . ?
O3 Fe4 N21 96.7(6) . . ?
N400 Fe4 N21 91.8(7) . . ?
N19 Fe4 N21 76.5(6) . . ?
N16 Fe4 N21 164.1(6) . . ?
N18 Fe4 N21 91.1(6) . . ?
C3 N1 C1 103(2) . . ?
C3 N1 Fe1 112.4(11) . . ?
C1 N1 Fe1 142.9(19) . . ?
C1 N2 C2 111(2) . . ?
C4 N3 C5 118.9(15) . . ?
C4 N3 Fe1 116.2(12) . . ?
C5 N3 Fe1 124.9(10) . . ?
C7 N4 C6 117.1(16) . . ?
C7 N4 Fe2 115.9(13) . . ?
C6 N4 Fe2 127.0(12) . . ?
C10 N5 C8 104.5(19) . . ?
C10 N5 Fe2 143.5(18) . . ?
C8 N5 Fe2 112.0(13) . . ?
C10 N6 C9 109(2) . . ?
C13 N7 C11 103.2(16) . . ?
C13 N7 Fe2 114.5(12) . . ?
C11 N7 Fe2 142.2(13) . . ?
N8 C12 C13 102(2) . . ?
C14 N9 C15 117.5(17) . . ?
C14 N9 Fe2 114.4(14) . . ?
C15 N9 Fe2 128.1(12) . . ?
C17 N10 C16 118.4(17) . . ?
C17 N10 Fe3 115.8(13) . . ?
C16 N10 Fe3 125.8(13) . . ?
C19 N11 C20 103.8(18) . . ?
C20 N12 C18 108.2(15) . . ?
C20 N12 Fe3 141.0(14) . . ?
C18 N12 Fe3 110.6(11) . . ?
C21 N13 C23 104(2) . . ?
C21 N13 Fe3 145(2) . . ?
C23 N13 Fe3 111.2(13) . . ?
C21 N14 C22 106(2) . . ?
C24 N15 C25 116.8(17) . . ?
C24 N15 Fe3 116.7(13) . . ?
C25 N15 Fe3 126.6(13) . . ?
C27 N16 C26 118.0(16) . . ?
C27 N16 Fe4 117.0(14) . . ?
C26 N16 Fe4 124.9(11) . . ?
C30 N17 C29 108(2) . . ?
C30 N18 C28 104(2) . . ?
C30 N18 Fe4 142.6(18) . . ?
C28 N18 Fe4 113.0(12) . . ?
C31 N19 C33 107.4(14) . . ?
C31 N19 Fe4 141.0(12) . . ?
C33 N19 Fe4 111.4(11) . . ?
C31 N20 C32 107.7(15) . . ?
C34 N21 C35 117.8(17) . . ?
C34 N21 Fe4 114.0(12) . . ?
C35 N21 Fe4 128.2(14) . . ?
C37 N22 C36 119.2(16) . . ?
C37 N22 Fe1 113.8(14) . . ?
C36 N22 Fe1 127.0(12) . . ?
C39 N23 C40 107.4(19) . . ?
C40 N24 C38 108.5(14) . . ?
C40 N24 Fe1 140.3(12) . . ?
C38 N24 Fe1 111.2(12) . . ?
C100 N100 Fe1 162.9(19) . . ?
C200 N200 Fe2 157.6(14) . . ?
C300 N300 Fe3 163.6(18) . . ?
C400 N400 Fe4 159.7(18) . . ?
Fe1 O1 Fe1 135.5(9) . 11_444 ?
Fe3 O2 Fe2 136.6(6) . . ?
Fe4 O3 Fe4 138.4(8) 11_444 . ?
O104 Cl1 O103 110.8(11) . . ?
O104 Cl1 O102 105.6(12) . . ?
O103 Cl1 O102 106.2(11) . . ?
O104 Cl1 O101 109.2(10) . . ?
O103 Cl1 O101 115.0(13) . . ?
O102 Cl1 O101 109.7(10) . . ?
O201 Cl2 O203 102.8(18) . . ?
O201 Cl2 O204 112.4(18) . . ?
O203 Cl2 O204 112.0(15) . . ?
O201 Cl2 O202 109.8(16) . . ?
O203 Cl2 O202 114.5(18) . . ?
O204 Cl2 O202 105.5(19) . . ?
N700 C700 S700 145(3) . . ?
O303 Cl3 O301 113(4) . . ?
O303 Cl3 O302 111(3) . . ?
O301 Cl3 O302 105(4) . . ?
O303 Cl3 O300 103(3) . . ?
O301 Cl3 O300 122(4) . . ?
O302 Cl3 O300 101(3) . . ?
N500 C500 S500 160(8) . . ?
N800 C800 S800 157(3) . . ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.135

_shelxl_version_number           2013-4




_database_code_depnum_ccdc_archive 'CCDC 973771'
