# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_Cluster1
_database_code_depnum_ccdc_archive 'CCDC 1063435'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H121 Fe8 N5 O35'
_chemical_formula_weight         1943.44

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   15.843(2)
_cell_length_b                   20.180(3)
_cell_length_c                   26.004(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.680(2)
_cell_angle_gamma                90.00
_cell_volume                     8310.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5933
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4064
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63708
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetl/netI     0.0926
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         24.72
_reflns_number_total             14174
_reflns_number_gt                9106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ' Diamond'
_computing_publication_material  Word

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. Some methyl groups of 
carboxylate ligands in cluster 1 were found to be disordered; therefore
various restrains were applied to obtain reasonable geometrical parameters
and thermal displacement coefficients. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0860P)²+24.6555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14174
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe7 Fe 0.77874(5) 0.75780(4) 0.23747(3) 0.0170(2) Uani 1 1 d . . .
Fe6 Fe 0.73948(5) 0.67178(4) 0.34255(3) 0.0167(2) Uani 1 1 d . . .
Fe8 Fe 0.63863(6) 0.66404(4) 0.15574(3) 0.0180(2) Uani 1 1 d . . .
Fe1 Fe 0.60259(5) 0.64191(4) 0.26605(3) 0.0156(2) Uani 1 1 d . . .
Fe2 Fe 0.59033(5) 0.78512(4) 0.26310(3) 0.0154(2) Uani 1 1 d . . .
Fe5 Fe 0.54837(5) 0.75440(4) 0.37717(3) 0.0171(2) Uani 1 1 d . . .
Fe3 Fe 0.45598(6) 0.73646(4) 0.18073(3) 0.0180(2) Uani 1 1 d . . .
Fe4 Fe 0.42636(5) 0.65999(4) 0.30167(3) 0.0175(2) Uani 1 1 d . . .
C1 C 0.8938(4) 0.6480(3) 0.2828(3) 0.0234(14) Uani 1 1 d U . .
C2 C 0.9815(4) 0.6193(3) 0.2836(3) 0.0279(13) Uani 1 1 d U . .
H2 H 0.9793 0.5733 0.2978 0.034 Uiso 1 1 calc R . .
C3 C 1.0192(4) 0.6163(4) 0.2304(3) 0.0353(17) Uani 1 1 d U . .
H3A H 0.9843 0.5876 0.2081 0.053 Uiso 1 1 calc R . .
H3B H 1.0766 0.5985 0.2333 0.053 Uiso 1 1 calc R . .
H3C H 1.0208 0.6610 0.2157 0.053 Uiso 1 1 calc R . .
C4 C 1.0351(5) 0.6620(4) 0.3201(3) 0.0440(19) Uani 1 1 d U . .
H4A H 1.0393 0.7069 0.3061 0.066 Uiso 1 1 calc R . .
H4B H 1.0917 0.6428 0.3241 0.066 Uiso 1 1 calc R . .
H4C H 1.0088 0.6638 0.3537 0.066 Uiso 1 1 calc R . .
C5 C 0.8374(4) 0.7954(3) 0.3470(3) 0.0243(14) Uani 1 1 d U . .
C6 C 0.8841(5) 0.8470(4) 0.3787(3) 0.0342(14) Uani 1 1 d U . .
H6 H 0.8735 0.8915 0.3628 0.041 Uiso 1 1 calc R . .
C7 C 0.9777(5) 0.8321(5) 0.3772(4) 0.054(2) Uani 1 1 d U . .
H7A H 0.9954 0.8314 0.3414 0.081 Uiso 1 1 calc R . .
H7B H 0.9890 0.7887 0.3930 0.081 Uiso 1 1 calc R . .
H7C H 1.0094 0.8663 0.3963 0.081 Uiso 1 1 calc R . .
C8 C 0.8546(6) 0.8484(4) 0.4335(3) 0.051(2) Uani 1 1 d U . .
H8A H 0.7938 0.8574 0.4335 0.076 Uiso 1 1 calc R . .
H8B H 0.8849 0.8832 0.4528 0.076 Uiso 1 1 calc R . .
H8C H 0.8660 0.8054 0.4498 0.076 Uiso 1 1 calc R . .
C9 C 0.8949(4) 0.8667(4) 0.2026(3) 0.0290(15) Uani 1 1 d U . .
C10 C 0.9757(5) 0.8725(4) 0.1738(3) 0.0345(14) Uani 1 1 d U . .
H10 H 0.9928 0.9202 0.1744 0.041 Uiso 1 1 calc R . .
C11 C 0.9637(5) 0.8520(4) 0.1176(3) 0.047(2) Uani 1 1 d U . .
H11A H 0.9521 0.8044 0.1157 0.070 Uiso 1 1 calc R . .
H11B H 1.0152 0.8619 0.0991 0.070 Uiso 1 1 calc R . .
H11C H 0.9162 0.8766 0.1020 0.070 Uiso 1 1 calc R . .
C12 C 1.0445(5) 0.8334(5) 0.2026(4) 0.062(2) Uani 1 1 d U . .
H12A H 1.0487 0.8485 0.2384 0.093 Uiso 1 1 calc R . .
H12B H 1.0987 0.8405 0.1862 0.093 Uiso 1 1 calc R . .
H12C H 1.0304 0.7861 0.2017 0.093 Uiso 1 1 calc R . .
C13 C 0.4705(4) 0.6162(3) 0.1113(3) 0.0263(13) Uani 1 1 d U . .
C14 C 0.4189(13) 0.5719(10) 0.0748(12) 0.0320(12) Uani 0.50 1 d PDU A 1
H14 H 0.4446 0.5731 0.0402 0.038 Uiso 0.50 1 calc PR A 1
C15 C 0.4252(10) 0.5010(7) 0.0960(7) 0.039(2) Uani 0.50 1 d PDU A 1
H15A H 0.3927 0.4710 0.0734 0.058 Uiso 0.50 1 calc PR A 1
H15B H 0.4024 0.4997 0.1306 0.058 Uiso 0.50 1 calc PR A 1
H15C H 0.4845 0.4871 0.0975 0.058 Uiso 0.50 1 calc PR A 1
C16 C 0.3251(8) 0.5919(7) 0.0689(6) 0.038(3) Uani 0.50 1 d PDU A 1
H16A H 0.2959 0.5614 0.0451 0.057 Uiso 0.50 1 calc PR A 1
H16B H 0.3209 0.6372 0.0553 0.057 Uiso 0.50 1 calc PR A 1
H16C H 0.2988 0.5899 0.1025 0.057 Uiso 0.50 1 calc PR A 1
C14' C 0.4263(15) 0.5657(10) 0.0749(11) 0.0320(12) Uani 0.50 1 d PDU A 2
H14' H 0.3790 0.5891 0.0562 0.038 Uiso 0.50 1 calc PR A 2
C15' C 0.3882(10) 0.5082(8) 0.1051(6) 0.039(2) Uani 0.50 1 d PDU A 2
H15D H 0.3614 0.4767 0.0811 0.058 Uiso 0.50 1 calc PR A 2
H15E H 0.3459 0.5255 0.1284 0.058 Uiso 0.50 1 calc PR A 2
H15F H 0.4330 0.4858 0.1252 0.058 Uiso 0.50 1 calc PR A 2
C16' C 0.4855(9) 0.5370(8) 0.0343(5) 0.039(3) Uani 0.50 1 d PDU A 2
H16D H 0.4547 0.5044 0.0131 0.059 Uiso 0.50 1 calc PR A 2
H16E H 0.5339 0.5154 0.0517 0.059 Uiso 0.50 1 calc PR A 2
H16F H 0.5056 0.5729 0.0124 0.059 Uiso 0.50 1 calc PR A 2
C17 C 0.5737(4) 0.7706(3) 0.0900(3) 0.0262(14) Uani 1 1 d U . .
C18 C 0.5787(5) 0.8126(4) 0.0426(3) 0.0380(15) Uani 1 1 d U . .
H18 H 0.5514 0.8562 0.0497 0.046 Uiso 1 1 calc R . .
C19 C 0.6706(6) 0.8255(6) 0.0287(4) 0.074(3) Uani 1 1 d U . .
H19A H 0.7003 0.7831 0.0257 0.110 Uiso 1 1 calc R . .
H19B H 0.6983 0.8523 0.0557 0.110 Uiso 1 1 calc R . .
H19C H 0.6719 0.8492 -0.0042 0.110 Uiso 1 1 calc R . .
C20 C 0.5312(6) 0.7804(5) -0.0004(3) 0.060(2) Uani 1 1 d U . .
H20A H 0.5545 0.7362 -0.0064 0.090 Uiso 1 1 calc R . .
H20B H 0.5360 0.8072 -0.0316 0.090 Uiso 1 1 calc R . .
H20C H 0.4716 0.7765 0.0082 0.090 Uiso 1 1 calc R . .
C21 C 0.3407(5) 0.8298(4) 0.1212(3) 0.0388(15) Uani 1 1 d U . .
C22 C 0.2650(9) 0.8302(7) 0.0871(7) 0.0406(15) Uani 0.50 1 d PDU B 1
H22 H 0.2863 0.8306 0.0512 0.049 Uiso 0.50 1 calc PR B 1
C23 C 0.2148(10) 0.7665(7) 0.0915(7) 0.047(2) Uani 0.50 1 d PDU B 1
H23A H 0.2498 0.7289 0.0816 0.070 Uiso 0.50 1 calc PR B 1
H23B H 0.1645 0.7687 0.0687 0.070 Uiso 0.50 1 calc PR B 1
H23C H 0.1975 0.7608 0.1271 0.070 Uiso 0.50 1 calc PR B 1
C24 C 0.2081(9) 0.8905(7) 0.0909(6) 0.037(3) Uani 0.50 1 d PDU B 1
H24A H 0.1858 0.8931 0.1256 0.056 Uiso 0.50 1 calc PR B 1
H24B H 0.1612 0.8867 0.0656 0.056 Uiso 0.50 1 calc PR B 1
H24C H 0.2407 0.9306 0.0839 0.056 Uiso 0.50 1 calc PR B 1
C22' C 0.2818(9) 0.8003(7) 0.0707(6) 0.0406(15) Uani 0.50 1 d PDU B 2
H22' H 0.2976 0.8236 0.0384 0.049 Uiso 0.50 1 calc PR B 2
C23' C 0.2837(11) 0.7260(7) 0.0621(7) 0.048(3) Uiso 0.50 1 d PDU B 2
H23D H 0.3400 0.7127 0.0514 0.073 Uiso 0.50 1 calc PR B 2
H23E H 0.2418 0.7139 0.0353 0.073 Uiso 0.50 1 calc PR B 2
H23F H 0.2704 0.7032 0.0942 0.073 Uiso 0.50 1 calc PR B 2
C24' C 0.1940(9) 0.8229(8) 0.0865(6) 0.046(2) Uani 0.50 1 d PDU B 2
H24D H 0.1792 0.8006 0.1185 0.069 Uiso 0.50 1 calc PR B 2
H24E H 0.1524 0.8117 0.0593 0.069 Uiso 0.50 1 calc PR B 2
H24F H 0.1943 0.8710 0.0919 0.069 Uiso 0.50 1 calc PR B 2
C25 C 0.4554(4) 0.6314(3) 0.4136(3) 0.0228(13) Uani 1 1 d U . .
C26 C 0.4345(4) 0.5889(3) 0.4599(3) 0.0286(13) Uani 1 1 d U . .
H26 H 0.4788 0.5960 0.4875 0.034 Uiso 1 1 calc R . .
C27 C 0.4311(6) 0.5160(4) 0.4466(3) 0.0452(19) Uani 1 1 d U . .
H27A H 0.3866 0.5083 0.4203 0.068 Uiso 1 1 calc R . .
H27B H 0.4189 0.4903 0.4775 0.068 Uiso 1 1 calc R . .
H27C H 0.4857 0.5021 0.4334 0.068 Uiso 1 1 calc R . .
C28 C 0.3495(5) 0.6127(4) 0.4793(3) 0.045(2) Uani 1 1 d U . .
H28A H 0.3062 0.6079 0.4518 0.068 Uiso 1 1 calc R . .
H28B H 0.3540 0.6594 0.4894 0.068 Uiso 1 1 calc R . .
H28C H 0.3339 0.5860 0.5090 0.068 Uiso 1 1 calc R . .
C29 C 0.3585(4) 0.7773(4) 0.3561(3) 0.0278(14) Uani 1 1 d U . .
C30 C 0.2813(5) 0.8193(4) 0.3657(3) 0.0378(15) Uani 1 1 d U . .
H30 H 0.3004 0.8634 0.3792 0.045 Uiso 1 1 calc R . .
C31 C 0.2278(5) 0.8302(5) 0.3180(3) 0.054(2) Uani 1 1 d U . .
H31A H 0.2600 0.8550 0.2929 0.082 Uiso 1 1 calc R . .
H31B H 0.1772 0.8553 0.3266 0.082 Uiso 1 1 calc R . .
H31C H 0.2110 0.7872 0.3034 0.082 Uiso 1 1 calc R . .
C32 C 0.2291(6) 0.7848(5) 0.4072(4) 0.063(2) Uani 1 1 d U . .
H32A H 0.1798 0.8121 0.4148 0.094 Uiso 1 1 calc R . .
H32B H 0.2642 0.7792 0.4386 0.094 Uiso 1 1 calc R . .
H32C H 0.2103 0.7413 0.3946 0.094 Uiso 1 1 calc R . .
C33 C 0.5676(4) 0.8433(3) 0.4793(3) 0.0239(14) Uani 1 1 d U . .
C34 C 0.5199(4) 0.8085(4) 0.5216(3) 0.0272(13) Uani 1 1 d U . .
H34 H 0.5386 0.7611 0.5225 0.033 Uiso 1 1 calc R . .
C35 C 0.4266(4) 0.8095(4) 0.5084(3) 0.0346(17) Uani 1 1 d U . .
H35A H 0.4059 0.8553 0.5093 0.052 Uiso 1 1 calc R . .
H35B H 0.3965 0.7828 0.5334 0.052 Uiso 1 1 calc R . .
H35C H 0.4166 0.7912 0.4738 0.052 Uiso 1 1 calc R . .
C36 C 0.5394(5) 0.8385(4) 0.5743(3) 0.0414(19) Uani 1 1 d U . .
H36A H 0.5202 0.8846 0.5747 0.062 Uiso 1 1 calc R . .
H36B H 0.6004 0.8369 0.5815 0.062 Uiso 1 1 calc R . .
H36C H 0.5101 0.8132 0.6006 0.062 Uiso 1 1 calc R . .
C37 C 0.7084(4) 0.5279(3) 0.1442(2) 0.0212(13) Uani 1 1 d U . .
H37A H 0.7539 0.4953 0.1386 0.025 Uiso 1 1 calc R . .
H37B H 0.6553 0.5099 0.1289 0.025 Uiso 1 1 calc R . .
C38 C 0.6984(4) 0.5382(3) 0.2009(2) 0.0241(14) Uani 1 1 d U . .
H38A H 0.6754 0.4977 0.2168 0.029 Uiso 1 1 calc R . .
H38B H 0.7537 0.5482 0.2178 0.029 Uiso 1 1 calc R . .
C39 C 0.8152(4) 0.6145(3) 0.1337(3) 0.0247(14) Uani 1 1 d U . .
H39A H 0.8555 0.6023 0.1069 0.030 Uiso 1 1 calc R . .
H39B H 0.8339 0.5936 0.1665 0.030 Uiso 1 1 calc R . .
C40 C 0.8124(4) 0.6886(3) 0.1398(3) 0.0246(14) Uani 1 1 d U . .
H40A H 0.8680 0.7054 0.1523 0.029 Uiso 1 1 calc R . .
H40B H 0.7982 0.7099 0.1064 0.029 Uiso 1 1 calc R . .
C41 C 0.7189(5) 0.5872(4) 0.0618(2) 0.0296(15) Uani 1 1 d U . .
H41A H 0.7466 0.6262 0.0467 0.036 Uiso 1 1 calc R . .
H41B H 0.6579 0.5902 0.0528 0.036 Uiso 1 1 calc R . .
C42 C 0.7537(5) 0.5251(4) 0.0365(3) 0.0319(15) Uani 1 1 d U . .
H42A H 0.7216 0.4859 0.0479 0.038 Uiso 1 1 calc R . .
H42B H 0.7459 0.5288 -0.0013 0.038 Uiso 1 1 calc R . .
C43 C 0.7349(4) 0.5333(3) 0.3859(3) 0.0255(14) Uani 1 1 d U . .
H43A H 0.7227 0.5010 0.4134 0.031 Uiso 1 1 calc R . .
H43B H 0.7830 0.5163 0.3663 0.031 Uiso 1 1 calc R . .
C44 C 0.6586(4) 0.5407(3) 0.3505(2) 0.0241(14) Uani 1 1 d U . .
H44A H 0.6511 0.5002 0.3293 0.029 Uiso 1 1 calc R . .
H44B H 0.6074 0.5468 0.3709 0.029 Uiso 1 1 calc R . .
C45 C 0.6962(4) 0.6196(3) 0.4481(2) 0.0253(14) Uani 1 1 d U . .
H45A H 0.7185 0.6087 0.4830 0.030 Uiso 1 1 calc R . .
H45B H 0.6421 0.5958 0.4424 0.030 Uiso 1 1 calc R . .
C46 C 0.6818(4) 0.6927(3) 0.4437(2) 0.0241(14) Uani 1 1 d U . .
H46A H 0.6373 0.7067 0.4673 0.029 Uiso 1 1 calc R . .
H46B H 0.7344 0.7169 0.4530 0.029 Uiso 1 1 calc R . .
C47 C 0.8464(4) 0.6002(4) 0.4309(3) 0.0333(16) Uani 1 1 d U . .
H47A H 0.8591 0.6466 0.4407 0.040 Uiso 1 1 calc R . .
H47B H 0.8847 0.5883 0.4030 0.040 Uiso 1 1 calc R . .
C48 C 0.8686(5) 0.5566(4) 0.4771(3) 0.0422(17) Uani 1 1 d U . .
H48A H 0.9285 0.5645 0.4870 0.051 Uiso 1 1 calc R . .
H48B H 0.8343 0.5713 0.5062 0.051 Uiso 1 1 calc R . .
C49 C 0.3848(4) 0.5187(3) 0.2736(3) 0.0236(13) Uani 1 1 d U . .
H49A H 0.3536 0.4846 0.2533 0.028 Uiso 1 1 calc R . .
H49B H 0.3972 0.5005 0.3084 0.028 Uiso 1 1 calc R . .
C50 C 0.4665(4) 0.5347(3) 0.2480(3) 0.0236(14) Uani 1 1 d U . .
H50A H 0.5056 0.4966 0.2502 0.028 Uiso 1 1 calc R . .
H50B H 0.4558 0.5457 0.2112 0.028 Uiso 1 1 calc R . .
C51 C 0.2953(4) 0.6000(3) 0.2265(3) 0.0258(14) Uani 1 1 d U . .
H51A H 0.2357 0.5856 0.2231 0.031 Uiso 1 1 calc R . .
H51B H 0.3270 0.5791 0.1985 0.031 Uiso 1 1 calc R . .
C52 C 0.3007(4) 0.6742(3) 0.2224(3) 0.0264(14) Uani 1 1 d U . .
H52A H 0.2834 0.6886 0.1872 0.032 Uiso 1 1 calc R . .
H52B H 0.2625 0.6952 0.2470 0.032 Uiso 1 1 calc R . .
C53 C 0.2655(4) 0.5703(4) 0.3170(3) 0.0305(15) Uani 1 1 d U . .
H53A H 0.2296 0.6104 0.3168 0.037 Uiso 1 1 calc R . .
H53B H 0.2933 0.5668 0.3515 0.037 Uiso 1 1 calc R . .
C54 C 0.2091(5) 0.5099(4) 0.3083(3) 0.0366(16) Uani 1 1 d U . .
H54A H 0.1804 0.5122 0.2741 0.044 Uiso 1 1 calc R . .
H54B H 0.2432 0.4688 0.3101 0.044 Uiso 1 1 calc R . .
C55 C 0.5827(4) 0.9329(3) 0.3121(2) 0.0224(13) Uani 1 1 d U . .
H55A H 0.5251 0.9352 0.3258 0.027 Uiso 1 1 calc R . .
H55B H 0.6085 0.9775 0.3146 0.027 Uiso 1 1 calc R . .
C56 C 0.6352(4) 0.8840(3) 0.3426(3) 0.0236(13) Uani 1 1 d U . .
H56A H 0.6948 0.8864 0.3325 0.028 Uiso 1 1 calc R . .
H56B H 0.6326 0.8940 0.3798 0.028 Uiso 1 1 calc R . .
C57 C 0.6535(4) 0.9311(3) 0.2290(2) 0.0200(13) Uani 1 1 d U . .
H57A H 0.7023 0.9391 0.2529 0.024 Uiso 1 1 calc R . .
H57B H 0.6413 0.9725 0.2098 0.024 Uiso 1 1 calc R . .
C58 C 0.6736(4) 0.8758(3) 0.1921(2) 0.0211(13) Uani 1 1 d U . .
H58A H 0.6276 0.8708 0.1658 0.025 Uiso 1 1 calc R . .
H58B H 0.7268 0.8853 0.1745 0.025 Uiso 1 1 calc R . .
C59 C 0.4978(4) 0.9245(3) 0.2314(3) 0.0221(13) Uani 1 1 d U . .
H59A H 0.5061 0.9285 0.1940 0.027 Uiso 1 1 calc R . .
H59B H 0.4735 0.9666 0.2439 0.027 Uiso 1 1 calc R . .
C60 C 0.4387(4) 0.8671(3) 0.2423(3) 0.0216(13) Uani 1 1 d U . .
H60A H 0.4239 0.8666 0.2790 0.026 Uiso 1 1 calc R . .
H60B H 0.3860 0.8710 0.2210 0.026 Uiso 1 1 calc R . .
C61 C 0.1134(5) 0.4877(4) 0.1223(3) 0.0441(19) Uani 1 1 d U . .
C62 C 0.0620(6) 0.4707(5) 0.0772(3) 0.053(2) Uani 1 1 d U . .
H62A H 0.0623 0.4225 0.0724 0.079 Uiso 1 1 calc R . .
H62B H 0.0849 0.4922 0.0469 0.079 Uiso 1 1 calc R . .
H62C H 0.0039 0.4858 0.0819 0.079 Uiso 1 1 calc R . .
N1 N 0.7294(3) 0.5915(3) 0.1187(2) 0.0199(12) Uani 1 1 d . . .
N2 N 0.7574(3) 0.5981(3) 0.4092(2) 0.0232(13) Uani 1 1 d . . .
N3 N 0.3321(3) 0.5787(3) 0.2777(2) 0.0201(12) Uani 1 1 d . . .
N4 N 0.5788(3) 0.9111(2) 0.2583(2) 0.0190(12) Uani 1 1 d . . .
N5 N 0.1508(5) 0.4997(4) 0.1581(3) 0.067(2) Uani 1 1 d . . .
O1 O 0.6935(2) 0.71228(19) 0.28014(15) 0.0152(9) Uani 1 1 d . . .
O2 O 0.5670(2) 0.7045(2) 0.20696(15) 0.0163(9) Uani 1 1 d . . .
O3 O 0.5308(2) 0.7090(2) 0.30942(15) 0.0160(9) Uani 1 1 d . . .
O4 O 0.8779(3) 0.6949(2) 0.25246(19) 0.0309(12) Uani 1 1 d . . .
O5 O 0.8427(3) 0.6252(2) 0.31415(17) 0.0258(11) Uani 1 1 d . . .
O6 O 0.8197(3) 0.8093(2) 0.30170(18) 0.0277(11) Uani 1 1 d . . .
O7 O 0.8216(3) 0.7404(2) 0.36896(17) 0.0259(11) Uani 1 1 d . . .
O8 O 0.8561(3) 0.8111(2) 0.19716(16) 0.0217(10) Uani 1 1 d . . .
O9 O 0.8698(3) 0.9128(2) 0.2287(2) 0.0378(13) Uani 1 1 d . . .
O10 O 0.5492(3) 0.6117(2) 0.11385(18) 0.0317(12) Uani 1 1 d . A .
O11 O 0.4278(3) 0.6566(3) 0.13548(19) 0.0359(13) Uani 1 1 d . A .
O12 O 0.6322(3) 0.7283(2) 0.09796(18) 0.0351(13) Uani 1 1 d . . .
O13 O 0.5116(3) 0.7779(3) 0.11760(18) 0.0330(12) Uani 1 1 d . . .
O14 O 0.3547(3) 0.7826(2) 0.15273(16) 0.0228(10) Uani 1 1 d . B .
O15 O 0.3775(3) 0.8836(3) 0.1216(2) 0.0446(14) Uani 1 1 d D B .
O16 O 0.4321(3) 0.6104(2) 0.37020(17) 0.0229(10) Uani 1 1 d . . .
O17 O 0.4919(3) 0.6857(2) 0.42252(17) 0.0253(11) Uani 1 1 d . . .
O18 O 0.3451(3) 0.7210(2) 0.33536(17) 0.0248(11) Uani 1 1 d . . .
O19 O 0.4293(3) 0.7991(2) 0.36924(16) 0.0224(10) Uani 1 1 d . . .
O20 O 0.5682(3) 0.8134(2) 0.43606(17) 0.0263(11) Uani 1 1 d . . .
O21 O 0.6003(3) 0.8977(2) 0.48804(19) 0.0380(13) Uani 1 1 d . . .
O22 O 0.6416(3) 0.5925(2) 0.20709(16) 0.0195(10) Uani 1 1 d . . .
O23 O 0.7488(3) 0.7034(2) 0.17636(17) 0.0240(10) Uani 1 1 d . . .
O24 O 0.8398(3) 0.5160(3) 0.0489(2) 0.0401(13) Uani 1 1 d . . .
H24 H 0.8536 0.4780 0.0417 0.060 Uiso 1 1 d R . .
O25 O 0.6701(3) 0.5963(2) 0.31826(16) 0.0190(10) Uani 1 1 d . . .
O26 O 0.6564(3) 0.7071(2) 0.39158(16) 0.0200(10) Uani 1 1 d . . .
O27 O 0.8576(6) 0.4909(4) 0.4713(3) 0.099(3) Uani 1 1 d . . .
H27 H 0.8952 0.4757 0.4524 0.148 Uiso 1 1 calc RD . .
O28 O 0.5012(2) 0.5903(2) 0.27494(16) 0.0175(9) Uani 1 1 d . . .
O29 O 0.3864(3) 0.6936(2) 0.23369(16) 0.0204(10) Uani 1 1 d . . .
O30 O 0.1496(4) 0.5100(3) 0.3471(3) 0.0646(19) Uani 1 1 d D . .
H30A H 0.1445 0.4724 0.3585 0.097 Uiso 1 1 d R . .
O31 O 0.6020(3) 0.8198(2) 0.33236(16) 0.0190(10) Uani 1 1 d . . .
O32 O 0.6819(3) 0.8167(2) 0.22240(16) 0.0182(9) Uani 1 1 d . . .
O33 O 0.4835(3) 0.8080(2) 0.22939(16) 0.0194(10) Uani 1 1 d . . .
O34 O 0.5234(6) 0.9608(5) 0.0973(4) 0.123(3) Uani 1 1 d D . .
H34A H 0.492(5) 0.993(5) 0.085(4) 0.185 Uiso 1 1 d D . .
H34B H 0.484(4) 0.930(3) 0.103(6) 0.185 Uiso 1 1 d D . .
O35 O 0.0814(6) 0.5635(4) 0.4342(3) 0.094(3) Uani 1 1 d D . .
H35D H 0.097(6) 0.546(7) 0.464(2) 0.141 Uiso 1 1 d D . .
H35E H 0.120(3) 0.551(6) 0.413(2) 0.141 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe7 O8 1.958(4) . ?
Fe7 O32 1.971(4) . ?
Fe7 O23 1.977(4) . ?
Fe7 O1 1.996(4) . ?
Fe7 O4 2.049(4) . ?
Fe7 O6 2.056(5) . ?
Fe6 O1 1.940(4) . ?
Fe6 O25 1.972(4) . ?
Fe6 O26 1.990(4) . ?
Fe6 O7 2.007(4) . ?
Fe6 O5 2.043(4) . ?
Fe6 N2 2.294(5) . ?
Fe6 Fe1 2.9617(12) . ?
Fe8 O2 1.954(4) . ?
Fe8 O22 1.966(4) . ?
Fe8 O23 1.978(4) . ?
Fe8 O12 1.986(5) . ?
Fe8 O10 2.054(5) . ?
Fe8 N1 2.285(5) . ?
Fe8 Fe1 2.9750(13) . ?
Fe1 O28 1.934(4) . ?
Fe1 O25 1.936(4) . ?
Fe1 O22 1.945(4) . ?
Fe1 O1 2.049(4) . ?
Fe1 O2 2.055(4) . ?
Fe1 O3 2.115(4) . ?
Fe1 Fe2 2.8974(13) . ?
Fe2 O32 1.929(4) . ?
Fe2 O31 1.936(4) . ?
Fe2 O33 1.938(4) . ?
Fe2 O3 2.183(4) . ?
Fe2 O2 2.210(4) . ?
Fe2 O1 2.233(4) . ?
Fe5 O20 1.958(4) . ?
Fe5 O31 1.969(4) . ?
Fe5 O26 1.986(4) . ?
Fe5 O3 1.998(4) . ?
Fe5 O17 2.043(4) . ?
Fe5 O19 2.095(4) . ?
Fe3 O33 1.961(4) . ?
Fe3 O2 1.976(4) . ?
Fe3 O14 1.976(4) . ?
Fe3 O29 1.987(4) . ?
Fe3 O11 2.037(5) . ?
Fe3 O13 2.063(5) . ?
Fe4 O3 1.933(4) . ?
Fe4 O28 1.978(4) . ?
Fe4 O29 1.980(4) . ?
Fe4 O18 2.002(4) . ?
Fe4 O16 2.044(4) . ?
Fe4 N3 2.292(5) . ?
C1 O5 1.253(8) . ?
C1 O4 1.254(8) . ?
C1 C2 1.504(9) . ?
C2 C3 1.523(10) . ?
C2 C4 1.523(10) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O6 1.234(8) . ?
C5 O7 1.278(8) . ?
C5 C6 1.509(9) . ?
C6 C8 1.514(11) . ?
C6 C7 1.516(11) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O9 1.224(8) . ?
C9 O8 1.284(8) . ?
C9 C10 1.507(10) . ?
C10 C11 1.524(10) . ?
C10 C12 1.524(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O11 1.241(8) . ?
C13 O10 1.250(8) . ?
C13 C14 1.52(3) . ?
C13 C14' 1.55(3) . ?
C14 C15 1.535(17) . ?
C14 C16 1.543(18) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14' C15' 1.535(17) . ?
C14' C16' 1.545(18) . ?
C14' H14' 1.0000 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 O13 1.243(8) . ?
C17 O12 1.272(8) . ?
C17 C18 1.501(10) . ?
C18 C20 1.480(11) . ?
C18 C19 1.532(12) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O15 1.231(9) . ?
C21 O14 1.273(9) . ?
C21 C22 1.471(17) . ?
C21 C22' 1.697(18) . ?
C22 C23 1.517(15) . ?
C22 C24 1.520(15) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22' C23' 1.517(15) . ?
C22' C24' 1.531(15) . ?
C22' H22' 1.0000 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 O16 1.250(8) . ?
C25 O17 1.257(8) . ?
C25 C26 1.523(9) . ?
C26 C27 1.512(10) . ?
C26 C28 1.529(10) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O19 1.244(8) . ?
C29 O18 1.273(8) . ?
C29 C30 1.516(9) . ?
C30 C31 1.498(11) . ?
C30 C32 1.545(12) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O21 1.232(8) . ?
C33 O20 1.276(8) . ?
C33 C34 1.524(9) . ?
C34 C35 1.509(10) . ?
C34 C36 1.521(10) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N1 1.487(8) . ?
C37 C38 1.501(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O22 1.431(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N1 1.478(8) . ?
C39 C40 1.504(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O23 1.436(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N1 1.487(8) . ?
C41 C42 1.526(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O24 1.405(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N2 1.480(8) . ?
C43 C44 1.505(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O25 1.416(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N2 1.487(8) . ?
C45 C46 1.497(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O26 1.432(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N2 1.504(9) . ?
C47 C48 1.522(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O27 1.344(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N3 1.477(8) . ?
C49 C50 1.508(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O28 1.425(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N3 1.501(8) . ?
C51 C52 1.504(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O29 1.437(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N3 1.500(8) . ?
C53 C54 1.524(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O30 1.400(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N4 1.465(8) . ?
C55 C56 1.502(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O31 1.421(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 N4 1.482(8) . ?
C57 C58 1.512(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O32 1.433(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 N4 1.468(8) . ?
C59 C60 1.521(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O33 1.434(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N5 1.117(11) . ?
C61 C62 1.449(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O24 H24 0.8200 . ?
O27 H27 0.8400 . ?
O30 H30A 0.8200 . ?
O34 H34A 0.88(2) . ?
O34 H34B 0.901(18) . ?
O35 H35D 0.870(16) . ?
O35 H35E 0.87(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
O8 Fe7 O32 93.31(18) . . ?
O8 Fe7 O23 90.79(18) . . ?
O32 Fe7 O23 90.45(18) . . ?
O8 Fe7 O1 173.98(17) . . ?
O32 Fe7 O1 81.55(17) . . ?
O23 Fe7 O1 92.37(17) . . ?
O8 Fe7 O4 87.36(18) . . ?
O32 Fe7 O4 178.8(2) . . ?
O23 Fe7 O4 88.49(19) . . ?
O1 Fe7 O4 97.84(17) . . ?
O8 Fe7 O6 88.23(18) . . ?
O32 Fe7 O6 94.70(18) . . ?
O23 Fe7 O6 174.80(19) . . ?
O1 Fe7 O6 89.07(17) . . ?
O4 Fe7 O6 86.4(2) . . ?
O1 Fe6 O25 82.27(17) . . ?
O1 Fe6 O26 98.42(17) . . ?
O25 Fe6 O26 96.24(18) . . ?
O1 Fe6 O7 102.66(18) . . ?
O25 Fe6 O7 172.87(18) . . ?
O26 Fe6 O7 88.18(18) . . ?
O1 Fe6 O5 100.14(17) . . ?
O25 Fe6 O5 88.46(18) . . ?
O26 Fe6 O5 161.31(18) . . ?
O7 Fe6 O5 85.62(19) . . ?
O1 Fe6 N2 160.04(18) . . ?
O25 Fe6 N2 78.27(18) . . ?
O26 Fe6 N2 79.51(18) . . ?
O7 Fe6 N2 97.13(19) . . ?
O5 Fe6 N2 83.79(18) . . ?
O1 Fe6 Fe1 43.48(12) . . ?
O25 Fe6 Fe1 40.28(12) . . ?
O26 Fe6 Fe1 91.04(13) . . ?
O7 Fe6 Fe1 145.57(14) . . ?
O5 Fe6 Fe1 103.97(14) . . ?
N2 Fe6 Fe1 116.57(14) . . ?
O2 Fe8 O22 81.17(17) . . ?
O2 Fe8 O23 99.96(17) . . ?
O22 Fe8 O23 96.20(18) . . ?
O2 Fe8 O12 102.99(18) . . ?
O22 Fe8 O12 173.4(2) . . ?
O23 Fe8 O12 88.1(2) . . ?
O2 Fe8 O10 99.82(18) . . ?
O22 Fe8 O10 89.15(19) . . ?
O23 Fe8 O10 160.08(18) . . ?
O12 Fe8 O10 85.1(2) . . ?
O2 Fe8 N1 160.13(18) . . ?
O22 Fe8 N1 79.22(18) . . ?
O23 Fe8 N1 79.11(18) . . ?
O12 Fe8 N1 96.83(19) . . ?
O10 Fe8 N1 83.10(19) . . ?
O2 Fe8 Fe1 43.42(12) . . ?
O22 Fe8 Fe1 40.20(12) . . ?
O23 Fe8 Fe1 89.53(13) . . ?
O12 Fe8 Fe1 145.16(14) . . ?
O10 Fe8 Fe1 106.58(14) . . ?
N1 Fe8 Fe1 116.82(13) . . ?
O28 Fe1 O25 95.97(18) . . ?
O28 Fe1 O22 95.88(18) . . ?
O25 Fe1 O22 97.32(18) . . ?
O28 Fe1 O1 159.11(17) . . ?
O25 Fe1 O1 80.39(17) . . ?
O22 Fe1 O1 104.98(17) . . ?
O28 Fe1 O2 102.09(17) . . ?
O25 Fe1 O2 161.85(17) . . ?
O22 Fe1 O2 79.18(17) . . ?
O1 Fe1 O2 83.33(16) . . ?
O28 Fe1 O3 79.58(16) . . ?
O25 Fe1 O3 103.01(17) . . ?
O22 Fe1 O3 159.51(17) . . ?
O1 Fe1 O3 81.22(15) . . ?
O2 Fe1 O3 82.25(16) . . ?
O28 Fe1 Fe2 119.00(13) . . ?
O25 Fe1 Fe2 121.87(13) . . ?
O22 Fe1 Fe2 120.87(13) . . ?
O1 Fe1 Fe2 50.17(11) . . ?
O2 Fe1 Fe2 49.49(11) . . ?
O3 Fe1 Fe2 48.62(11) . . ?
O28 Fe1 Fe6 128.59(13) . . ?
O25 Fe1 Fe6 41.17(13) . . ?
O22 Fe1 Fe6 113.00(13) . . ?
O1 Fe1 Fe6 40.66(11) . . ?
O2 Fe1 Fe6 123.83(12) . . ?
O3 Fe1 Fe6 84.62(11) . . ?
Fe2 Fe1 Fe6 82.07(3) . . ?
O28 Fe1 Fe8 112.32(13) . . ?
O25 Fe1 Fe8 129.03(13) . . ?
O22 Fe1 Fe8 40.75(13) . . ?
O1 Fe1 Fe8 85.09(11) . . ?
O2 Fe1 Fe8 40.81(11) . . ?
O3 Fe1 Fe8 122.65(12) . . ?
Fe2 Fe1 Fe8 80.76(3) . . ?
Fe6 Fe1 Fe8 117.36(4) . . ?
O32 Fe2 O31 109.76(18) . . ?
O32 Fe2 O33 109.50(18) . . ?
O31 Fe2 O33 113.15(18) . . ?
O32 Fe2 O3 151.53(16) . . ?
O31 Fe2 O3 76.83(16) . . ?
O33 Fe2 O3 91.81(17) . . ?
O32 Fe2 O2 89.70(16) . . ?
O31 Fe2 O2 152.90(17) . . ?
O33 Fe2 O2 75.49(16) . . ?
O3 Fe2 O2 77.28(15) . . ?
O32 Fe2 O1 76.60(16) . . ?
O31 Fe2 O1 90.21(16) . . ?
O33 Fe2 O1 150.54(17) . . ?
O3 Fe2 O1 75.70(15) . . ?
O2 Fe2 O1 75.76(15) . . ?
O32 Fe2 Fe1 107.05(12) . . ?
O31 Fe2 Fe1 109.34(13) . . ?
O33 Fe2 Fe1 107.84(13) . . ?
O3 Fe2 Fe1 46.62(11) . . ?
O2 Fe2 Fe1 45.01(11) . . ?
O1 Fe2 Fe1 44.78(10) . . ?
O20 Fe5 O31 89.62(18) . . ?
O20 Fe5 O26 91.58(18) . . ?
O31 Fe5 O26 92.83(18) . . ?
O20 Fe5 O3 169.60(18) . . ?
O31 Fe5 O3 80.61(17) . . ?
O26 Fe5 O3 92.45(17) . . ?
O20 Fe5 O17 91.38(19) . . ?
O31 Fe5 O17 178.98(18) . . ?
O26 Fe5 O17 87.38(18) . . ?
O3 Fe5 O17 98.38(17) . . ?
O20 Fe5 O19 86.45(18) . . ?
O31 Fe5 O19 93.21(18) . . ?
O26 Fe5 O19 173.63(18) . . ?
O3 Fe5 O19 90.53(17) . . ?
O17 Fe5 O19 86.61(18) . . ?
O33 Fe3 O2 80.70(17) . . ?
O33 Fe3 O14 93.09(18) . . ?
O2 Fe3 O14 170.45(18) . . ?
O33 Fe3 O29 89.47(18) . . ?
O2 Fe3 O29 97.16(17) . . ?
O14 Fe3 O29 89.99(18) . . ?
O33 Fe3 O11 175.0(2) . . ?
O2 Fe3 O11 96.84(18) . . ?
O14 Fe3 O11 89.9(2) . . ?
O29 Fe3 O11 86.5(2) . . ?
O33 Fe3 O13 97.1(2) . . ?
O2 Fe3 O13 90.61(18) . . ?
O14 Fe3 O13 82.92(18) . . ?
O29 Fe3 O13 170.59(19) . . ?
O11 Fe3 O13 87.3(2) . . ?
O3 Fe4 O28 83.11(17) . . ?
O3 Fe4 O29 99.67(17) . . ?
O28 Fe4 O29 96.24(17) . . ?
O3 Fe4 O18 101.52(18) . . ?
O28 Fe4 O18 172.14(18) . . ?
O29 Fe4 O18 89.28(18) . . ?
O3 Fe4 O16 98.26(17) . . ?
O28 Fe4 O16 86.93(17) . . ?
O29 Fe4 O16 162.04(18) . . ?
O18 Fe4 O16 86.12(18) . . ?
O3 Fe4 N3 160.60(18) . . ?
O28 Fe4 N3 77.78(18) . . ?
O29 Fe4 N3 79.29(18) . . ?
O18 Fe4 N3 97.84(18) . . ?
O16 Fe4 N3 84.15(18) . . ?
O5 C1 O4 124.4(6) . . ?
O5 C1 C2 117.7(6) . . ?
O4 C1 C2 117.8(6) . . ?
C1 C2 C3 112.9(6) . . ?
C1 C2 C4 106.8(6) . . ?
C3 C2 C4 111.3(6) . . ?
C1 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C4 C2 H2 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O6 C5 O7 125.6(6) . . ?
O6 C5 C6 117.3(6) . . ?
O7 C5 C6 117.0(6) . . ?
C5 C6 C8 111.6(6) . . ?
C5 C6 C7 108.2(6) . . ?
C8 C6 C7 110.9(7) . . ?
C5 C6 H6 108.7 . . ?
C8 C6 H6 108.7 . . ?
C7 C6 H6 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C9 O8 124.3(6) . . ?
O9 C9 C10 120.7(6) . . ?
O8 C9 C10 115.0(6) . . ?
C9 C10 C11 111.9(6) . . ?
C9 C10 C12 108.8(6) . . ?
C11 C10 C12 113.4(7) . . ?
C9 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O11 C13 O10 125.3(6) . . ?
O11 C13 C14 114.2(9) . . ?
O10 C13 C14 120.5(9) . . ?
O11 C13 C14' 120.0(9) . . ?
O10 C13 C14' 114.7(9) . . ?
C14 C13 C14' 6.4(12) . . ?
C13 C14 C15 107.2(18) . . ?
C13 C14 C16 114.0(16) . . ?
C15 C14 C16 109.4(14) . . ?
C13 C14 H14 108.7 . . ?
C15 C14 H14 108.7 . . ?
C16 C14 H14 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15' C14' C16' 108.8(14) . . ?
C15' C14' C13 111.3(19) . . ?
C16' C14' C13 113.1(15) . . ?
C15' C14' H14' 107.8 . . ?
C16' C14' H14' 107.8 . . ?
C13 C14' H14' 107.8 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O13 C17 O12 124.9(6) . . ?
O13 C17 C18 117.9(6) . . ?
O12 C17 C18 117.1(6) . . ?
C20 C18 C17 109.6(7) . . ?
C20 C18 C19 111.2(8) . . ?
C17 C18 C19 111.3(7) . . ?
C20 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 O14 125.4(7) . . ?
O15 C21 C22 112.3(8) . . ?
O14 C21 C22 121.1(9) . . ?
O15 C21 C22' 124.5(8) . . ?
O14 C21 C22' 108.5(8) . . ?
C22 C21 C22' 27.7(7) . . ?
C21 C22 C23 111.7(11) . . ?
C21 C22 C24 116.1(12) . . ?
C23 C22 C24 111.1(12) . . ?
C21 C22 H22 105.7 . . ?
C23 C22 H22 105.7 . . ?
C24 C22 H22 105.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23' C22' C24' 110.9(12) . . ?
C23' C22' C21 116.6(12) . . ?
C24' C22' C21 99.8(11) . . ?
C23' C22' H22' 109.7 . . ?
C24' C22' H22' 109.7 . . ?
C21 C22' H22' 109.7 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O16 C25 O17 125.8(6) . . ?
O16 C25 C26 117.2(6) . . ?
O17 C25 C26 117.0(6) . . ?
C27 C26 C25 112.0(6) . . ?
C27 C26 C28 110.8(7) . . ?
C25 C26 C28 107.3(6) . . ?
C27 C26 H26 108.9 . . ?
C25 C26 H26 108.9 . . ?
C28 C26 H26 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O19 C29 O18 124.9(6) . . ?
O19 C29 C30 118.8(6) . . ?
O18 C29 C30 116.3(6) . . ?
C31 C30 C29 112.7(7) . . ?
C31 C30 C32 110.0(7) . . ?
C29 C30 C32 108.3(6) . . ?
C31 C30 H30 108.6 . . ?
C29 C30 H30 108.6 . . ?
C32 C30 H30 108.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O21 C33 O20 124.7(6) . . ?
O21 C33 C34 119.5(6) . . ?
O20 C33 C34 115.7(6) . . ?
C35 C34 C36 111.8(6) . . ?
C35 C34 C33 109.4(6) . . ?
C36 C34 C33 112.0(6) . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 110.5(5) . . ?
N1 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
O22 C38 C37 107.5(5) . . ?
O22 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
O22 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
N1 C39 C40 108.1(5) . . ?
N1 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
N1 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O23 C40 C39 107.5(5) . . ?
O23 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O23 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
N1 C41 C42 116.5(6) . . ?
N1 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
N1 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
O24 C42 C41 111.6(6) . . ?
O24 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
O24 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
N2 C43 C44 110.0(5) . . ?
N2 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
N2 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O25 C44 C43 109.0(5) . . ?
O25 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
O25 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N2 C45 C46 109.7(5) . . ?
N2 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
N2 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O26 C46 C45 108.1(5) . . ?
O26 C46 H46A 110.1 . . ?
C45 C46 H46A 110.1 . . ?
O26 C46 H46B 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
N2 C47 C48 118.2(6) . . ?
N2 C47 H47A 107.7 . . ?
C48 C47 H47A 107.7 . . ?
N2 C47 H47B 107.7 . . ?
C48 C47 H47B 107.7 . . ?
H47A C47 H47B 107.1 . . ?
O27 C48 C47 117.1(7) . . ?
O27 C48 H48A 108.0 . . ?
C47 C48 H48A 108.0 . . ?
O27 C48 H48B 108.0 . . ?
C47 C48 H48B 108.0 . . ?
H48A C48 H48B 107.3 . . ?
N3 C49 C50 110.5(5) . . ?
N3 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N3 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
O28 C50 C49 106.0(5) . . ?
O28 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
O28 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
N3 C51 C52 109.1(5) . . ?
N3 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
N3 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O29 C52 C51 108.1(5) . . ?
O29 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O29 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
N3 C53 C54 114.3(6) . . ?
N3 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
N3 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
O30 C54 C53 107.2(6) . . ?
O30 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
O30 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
N4 C55 C56 108.4(5) . . ?
N4 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
N4 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
O31 C56 C55 107.7(5) . . ?
O31 C56 H56A 110.2 . . ?
C55 C56 H56A 110.2 . . ?
O31 C56 H56B 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
N4 C57 C58 108.2(5) . . ?
N4 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
N4 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
O32 C58 C57 106.4(5) . . ?
O32 C58 H58A 110.4 . . ?
C57 C58 H58A 110.4 . . ?
O32 C58 H58B 110.4 . . ?
C57 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
N4 C59 C60 107.8(5) . . ?
N4 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
N4 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.5 . . ?
O33 C60 C59 106.2(5) . . ?
O33 C60 H60A 110.5 . . ?
C59 C60 H60A 110.5 . . ?
O33 C60 H60B 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
N5 C61 C62 177.4(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C39 N1 C41 110.8(5) . . ?
C39 N1 C37 111.7(5) . . ?
C41 N1 C37 112.0(5) . . ?
C39 N1 Fe8 105.8(4) . . ?
C41 N1 Fe8 113.8(4) . . ?
C37 N1 Fe8 102.3(4) . . ?
C43 N2 C45 112.4(5) . . ?
C43 N2 C47 113.0(5) . . ?
C45 N2 C47 111.0(5) . . ?
C43 N2 Fe6 104.0(4) . . ?
C45 N2 Fe6 104.8(4) . . ?
C47 N2 Fe6 111.1(4) . . ?
C49 N3 C53 111.5(5) . . ?
C49 N3 C51 112.1(5) . . ?
C53 N3 C51 111.9(5) . . ?
C49 N3 Fe4 104.0(4) . . ?
C53 N3 Fe4 111.3(4) . . ?
C51 N3 Fe4 105.6(4) . . ?
C55 N4 C59 114.3(5) . . ?
C55 N4 C57 113.4(5) . . ?
C59 N4 C57 113.9(5) . . ?
Fe6 O1 Fe7 114.57(19) . . ?
Fe6 O1 Fe1 95.87(17) . . ?
Fe7 O1 Fe1 134.7(2) . . ?
Fe6 O1 Fe2 134.3(2) . . ?
Fe7 O1 Fe2 95.16(16) . . ?
Fe1 O1 Fe2 85.05(15) . . ?
Fe8 O2 Fe3 115.5(2) . . ?
Fe8 O2 Fe1 95.77(17) . . ?
Fe3 O2 Fe1 132.9(2) . . ?
Fe8 O2 Fe2 132.0(2) . . ?
Fe3 O2 Fe2 96.77(17) . . ?
Fe1 O2 Fe2 85.50(15) . . ?
Fe4 O3 Fe5 115.0(2) . . ?
Fe4 O3 Fe1 95.11(17) . . ?
Fe5 O3 Fe1 134.5(2) . . ?
Fe4 O3 Fe2 133.2(2) . . ?
Fe5 O3 Fe2 96.45(17) . . ?
Fe1 O3 Fe2 84.75(14) . . ?
C1 O4 Fe7 136.6(4) . . ?
C1 O5 Fe6 127.3(4) . . ?
C5 O6 Fe7 135.8(5) . . ?
C5 O7 Fe6 125.5(4) . . ?
C9 O8 Fe7 136.5(4) . . ?
C13 O10 Fe8 131.5(4) . . ?
C13 O11 Fe3 134.3(4) . . ?
C17 O12 Fe8 125.6(4) . . ?
C17 O13 Fe3 140.7(5) . . ?
C21 O14 Fe3 135.6(4) . . ?
C25 O16 Fe4 128.6(4) . . ?
C25 O17 Fe5 133.7(4) . . ?
C29 O18 Fe4 129.2(4) . . ?
C29 O19 Fe5 132.5(4) . . ?
C33 O20 Fe5 166.3(5) . . ?
C38 O22 Fe1 134.2(4) . . ?
C38 O22 Fe8 119.3(4) . . ?
Fe1 O22 Fe8 99.05(19) . . ?
C40 O23 Fe7 119.4(4) . . ?
C40 O23 Fe8 111.5(4) . . ?
Fe7 O23 Fe8 129.0(2) . . ?
C42 O24 H24 109.4 . . ?
C44 O25 Fe1 135.6(4) . . ?
C44 O25 Fe6 120.2(4) . . ?
Fe1 O25 Fe6 98.55(19) . . ?
C46 O26 Fe5 119.5(4) . . ?
C46 O26 Fe6 111.1(4) . . ?
Fe5 O26 Fe6 129.3(2) . . ?
C48 O27 H27 109.5 . . ?
C50 O28 Fe1 132.4(4) . . ?
C50 O28 Fe4 120.4(4) . . ?
Fe1 O28 Fe4 99.68(19) . . ?
C52 O29 Fe4 111.4(4) . . ?
C52 O29 Fe3 121.1(4) . . ?
Fe4 O29 Fe3 126.8(2) . . ?
C54 O30 H30A 109.5 . . ?
C56 O31 Fe2 122.0(4) . . ?
C56 O31 Fe5 131.6(4) . . ?
Fe2 O31 Fe5 106.10(19) . . ?
C58 O32 Fe2 121.2(3) . . ?
C58 O32 Fe7 132.0(4) . . ?
Fe2 O32 Fe7 106.57(19) . . ?
C60 O33 Fe2 121.7(4) . . ?
C60 O33 Fe3 131.4(4) . . ?
Fe2 O33 Fe3 106.95(19) . . ?
H34A O34 H34B 101(3) . . ?
H35D O35 H35E 105(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O35 H35E O30 0.87(2) 1.98(2) 2.757(10) 149(5) .
O35 H35D O27 0.870(16) 1.969(16) 2.836(10) 175(11) 3_666
O34 H34B O15 0.901(18) 1.995(19) 2.873(11) 164(8) .
O34 H34A O35 0.88(2) 1.89(2) 2.765(15) 174(6) 2
O30 H30A O15 0.82 1.90 2.717(8) 172.8 2_545
O27 H27 O34 0.84 1.88 2.703(14) 166.8 2_645
O24 H24 O21 0.82 1.95 2.752(7) 167.0 2_645
C60 H60B O15 0.99 2.60 3.272(9) 125.6 .
C60 H60B O14 0.99 2.55 3.149(8) 118.5 .
C59 H59A O34 0.99 2.62 3.598(12) 170.2 .
C58 H58B O8 0.99 2.59 3.171(8) 117.5 .
C56 H56B O20 0.99 2.43 3.035(8) 118.7 .
C53 H53B O16 0.99 2.40 3.054(8) 122.6 .
C52 H52A O14 0.99 2.40 2.982(8) 117.2 .
C47 H47B O5 0.99 2.50 3.077(9) 117.0 .
C46 H46A O20 0.99 2.54 3.033(8) 110.6 .
C44 H44A O9 0.99 2.34 3.324(9) 173.4 2_645
C41 H41B O10 0.99 2.42 3.085(8) 124.4 .
C40 H40A O8 0.99 2.44 2.959(8) 112.0 .
C39 H39A O24 0.99 2.31 3.003(8) 125.9 .
C38 H38A O9 0.99 2.35 3.322(8) 167.5 2_645
C18 H18 O34 1.00 2.49 3.436(14) 157.0 .
O35 H35E O30 0.87(2) 1.98(2) 2.757(10) 149(5) .
O35 H35D O27 0.870(16) 1.969(16) 2.836(10) 175(11) 3_666
O34 H34B O15 0.901(18) 1.995(19) 2.873(11) 164(8) .
O34 H34A O35 0.88(2) 1.89(2) 2.765(15) 174(6) 2
O30 H30A O15 0.82 1.90 2.717(8) 172.8 2_545
O27 H27 O34 0.84 1.88 2.703(14) 166.8 2_645
O24 H24 O21 0.82 1.95 2.752(7) 167.0 2_645
C60 H60B O15 0.99 2.60 3.272(9) 125.6 .
C60 H60B O14 0.99 2.55 3.149(8) 118.5 .
C59 H59A O34 0.99 2.62 3.598(12) 170.2 .
C58 H58B O8 0.99 2.59 3.171(8) 117.5 .
C56 H56B O20 0.99 2.43 3.035(8) 118.7 .
C53 H53B O16 0.99 2.40 3.054(8) 122.6 .
C52 H52A O14 0.99 2.40 2.982(8) 117.2 .
C47 H47B O5 0.99 2.50 3.077(9) 117.0 .
C46 H46A O20 0.99 2.54 3.033(8) 110.6 .
C44 H44A O9 0.99 2.34 3.324(9) 173.4 2_645
C41 H41B O10 0.99 2.42 3.085(8) 124.4 .
C40 H40A O8 0.99 2.44 2.959(8) 112.0 .
C39 H39A O24 0.99 2.31 3.003(8) 125.9 .
C38 H38A O9 0.99 2.35 3.322(8) 167.5 2_645
C18 H18 O34 1.00 2.49 3.436(14) 157.0 .
O35 H35D O27 0.870(16) 1.969(16) 2.836(10) 175(11) 3_666
O35 H35E O30 0.87(2) 1.98(2) 2.757(10) 149(5) .
C40 H40A O8 0.99 2.44 2.959(8) 112.0 .
C52 H52A O14 0.99 2.40 2.982(8) 117.2 .
O24 H24 O21 0.82 1.95 2.752(7) 167.0 2_645
O27 H27 O34 0.84 1.88 2.703(14) 166.8 2_645
O30 H30A O15 0.82 1.90 2.717(8) 172.8 2_545
O34 H34A O35 0.88(2) 1.89(2) 2.765(15) 174(6) 2
O34 H34B O15 0.901(18) 1.995(19) 2.873(11) 164(8) .
O35 H35D O27 0.870(16) 1.969(16) 2.836(10) 175(11) 3_666
O35 H35E O30 0.87(2) 1.98(2) 2.757(10) 149(5) .
C18 H18 O34 1.00 2.49 3.436(14) 157.0 .
C38 H38A O9 0.99 2.35 3.322(8) 167.5 2_645
C39 H39A O24 0.99 2.31 3.003(8) 125.9 .
C40 H40A O8 0.99 2.44 2.959(8) 112.0 .
C41 H41B O10 0.99 2.42 3.085(8) 124.4 .
C44 H44A O9 0.99 2.34 3.324(9) 173.4 2_645
C46 H46A O20 0.99 2.54 3.033(8) 110.6 .
C47 H47B O5 0.99 2.50 3.077(9) 117.0 .
C52 H52A O14 0.99 2.40 2.982(8) 117.2 .
C53 H53B O16 0.99 2.40 3.054(8) 122.6 .
C56 H56B O20 0.99 2.43 3.035(8) 118.7 .
C58 H58B O8 0.99 2.59 3.171(8) 117.5 .
C59 H59A O34 0.99 2.62 3.598(12) 170.2 .
C60 H60B O14 0.99 2.55 3.149(8) 118.5 .
C60 H60B O15 0.99 2.60 3.272(9) 125.6 .
O24 H24 O21 0.82 1.95 2.752(7) 167.0 2_645
O27 H27 O34 0.84 1.88 2.703(14) 166.8 2_645
O30 H30A O15 0.82 1.90 2.717(8) 172.8 2_545
O34 H34A O35 0.88(2) 1.89(2) 2.765(15) 174(6) 2
O34 H34B O15 0.901(18) 1.995(19) 2.873(11) 164(8) .
O35 H35D O27 0.870(16) 1.969(16) 2.836(10) 175(11) 3_666
O35 H35E O30 0.87(2) 1.98(2) 2.757(10) 149(5) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.72
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.153
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cluster2
_database_code_depnum_ccdc_archive 'CCDC 1063436'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H93 Fe8 N13 O27'
_chemical_formula_weight         1731.15

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

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   24.08800(10)
_cell_length_b                   24.08800(10)
_cell_length_c                   24.08800(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13976.62(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11044
_cell_measurement_theta_min      2.9235
_cell_measurement_theta_max      29.1129

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7168
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ' o scan'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34700
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetl/netI     0.0244
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4344
_reflns_number_gt                3488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. Uncoordinated alcohol 
 group  in cluster 2 were found to be disorderedover three positions  
 therefore restrains were applied to obtain reasonable geometrical 
 parameters and  thermal displacement coefficients. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0490P)²+21.9302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4344
_refine_ls_number_parameters     309
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.156053(18) 0.156053(18) 0.156053(18) 0.02753(19) Uani 1 3 d S . .
Fe2 Fe 0.087192(18) 0.087192(18) 0.087192(18) 0.02524(18) Uani 1 3 d S . .
Fe3 Fe 0.055457(19) 0.198282(18) 0.042031(18) 0.02811(13) Uani 1 1 d . . .
Fe4 Fe 0.036708(19) 0.203285(18) 0.178667(18) 0.02811(13) Uani 1 1 d . . .
O1 O 0.07597(8) 0.16828(8) 0.11406(8) 0.0249(4) Uani 1 1 d . . .
O2 O 0.04999(12) 0.27941(10) 0.05539(10) 0.0489(7) Uani 1 1 d . . .
O3 O 0.05772(12) 0.28204(10) 0.14709(10) 0.0460(6) Uani 1 1 d . . .
O4 O -0.02878(10) 0.19631(12) 0.05367(10) 0.0451(6) Uani 1 1 d . . .
O5 O -0.03912(10) 0.21382(12) 0.14343(10) 0.0455(6) Uani 1 1 d . . .
O6 O 0.11133(9) 0.19278(9) 0.21192(9) 0.0327(5) Uani 1 1 d . . .
O7 O 0.13149(9) 0.20983(9) 0.01003(9) 0.0339(5) Uani 1 1 d . . .
O8 O 0.05142(9) 0.11820(9) 0.02176(9) 0.0316(5) Uani 1 1 d . . .
O9 O 0.0051(2) 0.2962(2) -0.14384(18) 0.0666(15) Uani 0.613(4) 1 d PD A 1
H9 H 0.0041 0.2931 -0.1777 0.100 Uiso 0.613(4) 1 calc PR A 1
O9A O -0.0765(6) 0.2881(6) -0.1208(7) 0.079(4) Uiso 0.216(5) 1 d PD A 2
H9A H -0.1043 0.2693 -0.1149 0.118 Uiso 0.216(5) 1 calc PR A 2
O9B O -0.0712(8) 0.2135(8) -0.1271(8) 0.079(4) Uiso 0.171(5) 1 d PD A 3
H9B H -0.0796 0.1996 -0.0972 0.118 Uiso 0.171(5) 1 calc PR A 3
N1 N 0.22074(12) 0.22074(12) 0.22074(12) 0.0438(12) Uani 1 3 d S . .
N2 N 0.03438(12) 0.20407(12) -0.04974(11) 0.0361(7) Uani 1 1 d . . .
N3 N 0.01098(13) 0.24852(13) 0.24600(12) 0.0412(7) Uani 1 1 d . . .
N4 N 0.03368(14) 0.29066(14) 0.26039(13) 0.0440(8) Uani 1 1 d . . .
N5 N 0.05438(17) 0.33086(16) 0.27580(17) 0.0664(10) Uani 1 1 d . . .
C1 C 0.05505(15) 0.30502(14) 0.10068(15) 0.0398(8) Uani 1 1 d . B .
C2 C 0.0576(2) 0.36826(17) 0.0984(2) 0.0677(14) Uani 1 1 d . . .
H1M1 H 0.0474 0.3813 0.1355 0.081 Uiso 0.667(11) 1 calc PR B 1
H1M2 H 0.0217 0.3757 0.1160 0.081 Uiso 0.333(11) 1 calc PR B 2
C3 C 0.1156(4) 0.3873(3) 0.0889(8) 0.153(7) Uani 0.667(11) 1 d P B 1
H3A H 0.1160 0.4270 0.0847 0.230 Uiso 0.667(11) 1 calc PR B 1
H3B H 0.1299 0.3703 0.0559 0.230 Uiso 0.667(11) 1 calc PR B 1
H3C H 0.1382 0.3771 0.1201 0.230 Uiso 0.667(11) 1 calc PR B 1
C4 C 0.0168(4) 0.3923(3) 0.0604(4) 0.075(2) Uiso 0.667(11) 1 d P B 1
H4A H -0.0199 0.3841 0.0734 0.112 Uiso 0.667(11) 1 calc PR B 1
H4B H 0.0218 0.3769 0.0240 0.112 Uiso 0.667(11) 1 calc PR B 1
H4C H 0.0218 0.4318 0.0588 0.112 Uiso 0.667(11) 1 calc PR B 1
C3A C 0.0882(8) 0.3918(8) 0.1346(8) 0.084(6) Uiso 0.333(11) 1 d P B 2
H3A1 H 0.0868 0.4313 0.1295 0.127 Uiso 0.333(11) 1 calc PR B 2
H3A2 H 0.1258 0.3792 0.1305 0.127 Uiso 0.333(11) 1 calc PR B 2
H3A3 H 0.0750 0.3827 0.1711 0.127 Uiso 0.333(11) 1 calc PR B 2
C4A C 0.0438(8) 0.3918(7) 0.0413(8) 0.075(2) Uiso 0.333(11) 1 d P B 2
H4A1 H 0.0229 0.3649 0.0206 0.112 Uiso 0.333(11) 1 calc PR B 2
H4A2 H 0.0775 0.4002 0.0219 0.112 Uiso 0.333(11) 1 calc PR B 2
H4A3 H 0.0222 0.4250 0.0455 0.112 Uiso 0.333(11) 1 calc PR B 2
C5 C -0.05723(13) 0.21030(14) 0.09484(14) 0.0334(7) Uani 1 1 d . . .
C6 C -0.11760(14) 0.22542(17) 0.08453(15) 0.0442(9) Uani 1 1 d . . .
H6 H -0.1307 0.2044 0.0523 0.053 Uiso 1 1 calc R . .
C7 C -0.1196(2) 0.28723(19) 0.0703(2) 0.0729(14) Uani 1 1 d . . .
H7A H -0.1067 0.3085 0.1015 0.109 Uiso 1 1 calc R . .
H7B H -0.1571 0.2977 0.0617 0.109 Uiso 1 1 calc R . .
H7C H -0.0962 0.2944 0.0388 0.109 Uiso 1 1 calc R . .
C8 C -0.15501(19) 0.2126(3) 0.1330(2) 0.101(2) Uani 1 1 d . . .
H8A H -0.1580 0.1731 0.1373 0.151 Uiso 1 1 calc R . .
H8B H -0.1912 0.2280 0.1263 0.151 Uiso 1 1 calc R . .
H8C H -0.1397 0.2285 0.1661 0.151 Uiso 1 1 calc R . .
C9 C 0.18072(16) 0.24277(16) 0.26088(16) 0.0477(9) Uani 1 1 d . . .
H9A2 H 0.1669 0.2785 0.2484 0.057 Uiso 1 1 calc R . .
H9B2 H 0.1985 0.2479 0.2966 0.057 Uiso 1 1 calc R . .
C10 C 0.13325(15) 0.20214(15) 0.26614(14) 0.0400(8) Uani 1 1 d . . .
H10A H 0.1463 0.1675 0.2820 0.048 Uiso 1 1 calc R . .
H10B H 0.1047 0.2172 0.2902 0.048 Uiso 1 1 calc R . .
C11 C 0.08778(15) 0.21597(17) -0.07837(14) 0.0434(9) Uani 1 1 d . . .
H11A H 0.0811 0.2405 -0.1096 0.052 Uiso 1 1 calc R . .
H11B H 0.1033 0.1816 -0.0926 0.052 Uiso 1 1 calc R . .
C12 C 0.12868(15) 0.24269(15) -0.03942(14) 0.0396(8) Uani 1 1 d . . .
H12A H 0.1650 0.2447 -0.0568 0.047 Uiso 1 1 calc R . .
H12B H 0.1168 0.2801 -0.0305 0.047 Uiso 1 1 calc R . .
C13 C 0.01329(16) 0.14799(15) -0.06377(14) 0.0420(9) Uani 1 1 d . . .
H13A H 0.0147 0.1425 -0.1036 0.050 Uiso 1 1 calc R . .
H13B H -0.0251 0.1446 -0.0520 0.050 Uiso 1 1 calc R . .
C14 C 0.04825(16) 0.10427(15) -0.03508(14) 0.0389(8) Uani 1 1 d . . .
H14A H 0.0314 0.0680 -0.0395 0.047 Uiso 1 1 calc R . .
H14B H 0.0852 0.1033 -0.0512 0.047 Uiso 1 1 calc R . .
C15 C -0.00878(16) 0.24768(17) -0.05982(15) 0.0471(9) Uani 1 1 d D A .
H15A H 0.0062 0.2831 -0.0479 0.057 Uiso 1 1 calc R . .
H15B H -0.0405 0.2395 -0.0364 0.057 Uiso 1 1 calc R . .
C16 C -0.02908(19) 0.2539(2) -0.11885(17) 0.0638(12) Uani 1 1 d D . .
H1N1 H -0.0253 0.2191 -0.1388 0.077 Uiso 0.613(4) 1 calc PR A 1
H2N1 H -0.0678 0.2649 -0.1194 0.077 Uiso 0.613(4) 1 calc PR A 1
H3N1 H 0.0001 0.2700 -0.1415 0.077 Uiso 0.216(5) 1 calc PR A 2
H4N1 H -0.0380 0.2176 -0.1339 0.077 Uiso 0.216(5) 1 calc PR A 2
H5N1 H -0.0439 0.2909 -0.1247 0.077 Uiso 0.171(5) 1 calc PR A 3
H6N1 H 0.0012 0.2480 -0.1447 0.077 Uiso 0.171(5) 1 calc PR A 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O6 1.937(2) 9 ?
Fe1 O6 1.937(2) 5 ?
Fe1 O6 1.937(2) . ?
Fe1 O1 2.198(2) 9 ?
Fe1 O1 2.198(2) 5 ?
Fe1 O1 2.198(2) . ?
Fe1 Fe2 2.8730(11) . ?
Fe2 O8 1.945(2) 9 ?
Fe2 O8 1.945(2) . ?
Fe2 O8 1.945(2) 5 ?
Fe2 O1 2.075(2) 9 ?
Fe2 O1 2.075(2) . ?
Fe2 O1 2.075(2) 5 ?
Fe3 O1 1.9435(19) . ?
Fe3 O2 1.985(2) . ?
Fe3 O8 1.992(2) . ?
Fe3 O7 2.007(2) . ?
Fe3 O4 2.049(2) . ?
Fe3 N2 2.273(3) . ?
Fe4 O6 1.984(2) . ?
Fe4 O7 1.992(2) 5 ?
Fe4 O1 2.007(2) . ?
Fe4 O5 2.030(2) . ?
Fe4 N3 2.050(3) . ?
Fe4 O3 2.106(2) . ?
O2 C1 1.259(4) . ?
O3 C1 1.249(4) . ?
O4 C5 1.252(4) . ?
O5 C5 1.252(4) . ?
O6 C10 1.427(4) . ?
O7 C12 1.432(4) . ?
O7 Fe4 1.992(2) 9 ?
O8 C14 1.412(4) . ?
O9 C16 1.442(6) . ?
O9A C16 1.410(12) . ?
O9B C16 1.420(13) . ?
N1 C9 1.465(4) 9 ?
N1 C9 1.465(4) 5 ?
N1 C9 1.465(4) . ?
N2 C13 1.482(5) . ?
N2 C11 1.488(4) . ?
N2 C15 1.498(4) . ?
N3 N4 1.204(4) . ?
N4 N5 1.151(5) . ?
C1 C2 1.526(5) . ?
C2 C3A 1.276(18) . ?
C2 C4 1.462(9) . ?
C2 C3 1.487(10) . ?
C2 C4A 1.523(17) . ?
C5 C6 1.520(5) . ?
C6 C8 1.506(6) . ?
C6 C7 1.528(6) . ?
C9 C10 1.510(5) . ?
C11 C12 1.505(5) . ?
C13 C14 1.515(5) . ?
C15 C16 1.511(5) . ?

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
O6 Fe1 O6 108.84(7) 9 5 ?
O6 Fe1 O6 108.84(7) 9 . ?
O6 Fe1 O6 108.84(7) 5 . ?
O6 Fe1 O1 76.73(8) 9 9 ?
O6 Fe1 O1 92.97(8) 5 9 ?
O6 Fe1 O1 153.41(9) . 9 ?
O6 Fe1 O1 153.41(9) 9 5 ?
O6 Fe1 O1 76.73(8) 5 5 ?
O6 Fe1 O1 92.97(9) . 5 ?
O1 Fe1 O1 77.02(8) 9 5 ?
O6 Fe1 O1 92.97(8) 9 . ?
O6 Fe1 O1 153.41(9) 5 . ?
O6 Fe1 O1 76.73(8) . . ?
O1 Fe1 O1 77.02(8) 9 . ?
O1 Fe1 O1 77.02(8) 5 . ?
O6 Fe1 Fe2 110.10(7) 9 . ?
O6 Fe1 Fe2 110.10(7) 5 . ?
O6 Fe1 Fe2 110.10(7) . . ?
O1 Fe1 Fe2 45.97(5) 9 . ?
O1 Fe1 Fe2 45.97(5) 5 . ?
O1 Fe1 Fe2 45.97(5) . . ?
O8 Fe2 O8 97.02(9) 9 . ?
O8 Fe2 O8 97.02(9) 9 5 ?
O8 Fe2 O8 97.02(9) . 5 ?
O8 Fe2 O1 80.43(8) 9 9 ?
O8 Fe2 O1 101.05(9) . 9 ?
O8 Fe2 O1 161.92(9) 5 9 ?
O8 Fe2 O1 161.92(9) 9 . ?
O8 Fe2 O1 80.43(8) . . ?
O8 Fe2 O1 101.05(9) 5 . ?
O1 Fe2 O1 82.51(8) 9 . ?
O8 Fe2 O1 101.05(9) 9 5 ?
O8 Fe2 O1 161.92(8) . 5 ?
O8 Fe2 O1 80.43(8) 5 5 ?
O1 Fe2 O1 82.51(8) 9 5 ?
O1 Fe2 O1 82.51(8) . 5 ?
O8 Fe2 Fe1 120.12(7) 9 . ?
O8 Fe2 Fe1 120.12(7) . . ?
O8 Fe2 Fe1 120.12(7) 5 . ?
O1 Fe2 Fe1 49.59(6) 9 . ?
O1 Fe2 Fe1 49.59(6) . . ?
O1 Fe2 Fe1 49.59(6) 5 . ?
O1 Fe3 O2 103.78(9) . . ?
O1 Fe3 O8 82.60(8) . . ?
O2 Fe3 O8 171.80(11) . . ?
O1 Fe3 O7 99.35(9) . . ?
O2 Fe3 O7 89.22(11) . . ?
O8 Fe3 O7 94.86(9) . . ?
O1 Fe3 O4 96.95(9) . . ?
O2 Fe3 O4 86.27(12) . . ?
O8 Fe3 O4 87.86(10) . . ?
O7 Fe3 O4 163.69(9) . . ?
O1 Fe3 N2 161.46(10) . . ?
O2 Fe3 N2 94.73(10) . . ?
O8 Fe3 N2 79.05(10) . . ?
O7 Fe3 N2 79.73(10) . . ?
O4 Fe3 N2 85.03(10) . . ?
O6 Fe4 O7 91.69(9) . 5 ?
O6 Fe4 O1 80.35(8) . . ?
O7 Fe4 O1 94.56(9) 5 . ?
O6 Fe4 O5 179.09(10) . . ?
O7 Fe4 O5 88.61(10) 5 . ?
O1 Fe4 O5 98.76(9) . . ?
O6 Fe4 N3 91.28(11) . . ?
O7 Fe4 N3 93.77(11) 5 . ?
O1 Fe4 N3 168.35(11) . . ?
O5 Fe4 N3 89.56(11) . . ?
O6 Fe4 O3 92.46(10) . . ?
O7 Fe4 O3 174.85(10) 5 . ?
O1 Fe4 O3 89.15(9) . . ?
O5 Fe4 O3 87.29(11) . . ?
N3 Fe4 O3 83.08(11) . . ?
Fe3 O1 Fe4 114.60(10) . . ?
Fe3 O1 Fe2 96.00(8) . . ?
Fe4 O1 Fe2 134.32(10) . . ?
Fe3 O1 Fe1 133.15(10) . . ?
Fe4 O1 Fe1 96.50(8) . . ?
Fe2 O1 Fe1 84.44(7) . . ?
C1 O2 Fe3 128.0(2) . . ?
C1 O3 Fe4 135.2(2) . . ?
C5 O4 Fe3 130.1(2) . . ?
C5 O5 Fe4 134.1(2) . . ?
C10 O6 Fe1 120.1(2) . . ?
C10 O6 Fe4 133.2(2) . . ?
Fe1 O6 Fe4 106.35(10) . . ?
C12 O7 Fe4 121.2(2) . 9 ?
C12 O7 Fe3 110.67(19) . . ?
Fe4 O7 Fe3 128.05(11) 9 . ?
C14 O8 Fe2 135.9(2) . . ?
C14 O8 Fe3 118.1(2) . . ?
Fe2 O8 Fe3 98.72(9) . . ?
C9 N1 C9 115.70(17) 9 5 ?
C9 N1 C9 115.70(17) 9 . ?
C9 N1 C9 115.70(17) 5 . ?
C13 N2 C11 111.5(3) . . ?
C13 N2 C15 111.4(3) . . ?
C11 N2 C15 113.0(3) . . ?
C13 N2 Fe3 104.03(19) . . ?
C11 N2 Fe3 105.6(2) . . ?
C15 N2 Fe3 110.8(2) . . ?
N4 N3 Fe4 122.6(3) . . ?
N5 N4 N3 177.7(4) . . ?
O3 C1 O2 124.3(3) . . ?
O3 C1 C2 118.2(3) . . ?
O2 C1 C2 117.5(3) . . ?
C3A C2 C4 129.8(10) . . ?
C3A C2 C3 54.9(9) . . ?
C4 C2 C3 114.3(7) . . ?
C3A C2 C4A 125.3(11) . . ?
C4 C2 C4A 30.8(7) . . ?
C3 C2 C4A 87.3(9) . . ?
C3A C2 C1 116.3(9) . . ?
C4 C2 C1 113.1(5) . . ?
C3 C2 C1 110.6(5) . . ?
C4A C2 C1 113.3(7) . . ?
O4 C5 O5 124.6(3) . . ?
O4 C5 C6 117.3(3) . . ?
O5 C5 C6 118.0(3) . . ?
C8 C6 C5 113.4(3) . . ?
C8 C6 C7 110.8(4) . . ?
C5 C6 C7 107.5(3) . . ?
N1 C9 C10 108.6(3) . . ?
O6 C10 C9 107.8(3) . . ?
N2 C11 C12 111.1(3) . . ?
O7 C12 C11 108.3(3) . . ?
N2 C13 C14 109.8(3) . . ?
O8 C14 C13 107.9(3) . . ?
N2 C15 C16 116.5(3) . . ?
O9A C16 O9B 79.4(12) . . ?
O9A C16 O9 92.0(8) . . ?
O9B C16 O9 146.5(8) . . ?
O9A C16 C15 110.6(7) . . ?
O9B C16 C15 107.1(8) . . ?
O9 C16 C15 106.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 N3 0.82 2.10 2.868(6) 156.0 15_565
O9 H9 N4 0.82 2.61 3.190(6) 129.4 15_565
O9A H9A N5 0.82 2.40 3.147(17) 152.5 11_455
O9B H9B N5 0.82 2.46 2.95(2) 119.0 11_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.062
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sb466n
_database_code_depnum_ccdc_archive 'CCDC 1063437'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H216 Fe16 N26 O55'
_chemical_formula_weight         3676.69

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.2984(6)
_cell_length_b                   20.6844(9)
_cell_length_c                   29.1684(12)
_cell_angle_alpha                79.5700(10)
_cell_angle_beta                 80.0600(10)
_cell_angle_gamma                86.1600(10)
_cell_volume                     7767.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8160
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.89

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3828
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84329
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             27350
_reflns_number_gt                21274
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+11.4399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27350
_refine_ls_number_parameters     1937
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.11565(4) 0.28113(3) 0.554308(18) 0.01423(12) Uani 1 1 d . A .
Fe2 Fe 0.28323(4) 0.18827(3) 0.574595(18) 0.01375(12) Uani 1 1 d . A .
Fe3 Fe 0.14109(4) 0.30257(3) 0.654179(18) 0.01278(12) Uani 1 1 d . A .
Fe4 Fe 0.13007(4) 0.13088(3) 0.656199(18) 0.01276(12) Uani 1 1 d . A .
Fe5 Fe 0.02994(4) 0.13882(3) 0.559516(18) 0.01246(12) Uani 1 1 d . A .
Fe6 Fe 0.26116(4) 0.16892(3) 0.477700(18) 0.01320(12) Uani 1 1 d . A .
Fe7 Fe 0.30320(5) 0.32724(3) 0.476557(19) 0.02011(13) Uani 1 1 d . A .
Fe8 Fe 0.36770(4) 0.31433(3) 0.589916(18) 0.01730(13) Uani 1 1 d . A .
Fe9 Fe 0.61833(4) 0.29424(2) 0.057490(18) 0.01176(12) Uani 1 1 d . . .
Fe10 Fe 0.79282(4) 0.21090(3) 0.080334(18) 0.01279(12) Uani 1 1 d . . .
Fe11 Fe 0.87173(4) 0.35424(2) 0.072346(18) 0.01194(12) Uani 1 1 d . . .
Fe12 Fe 0.64844(4) 0.34349(3) 0.143232(18) 0.01309(12) Uani 1 1 d . . .
Fe13 Fe 0.62301(4) 0.16863(3) 0.167604(18) 0.01343(12) Uani 1 1 d . . .
Fe14 Fe 0.51595(4) 0.16657(3) 0.074490(18) 0.01296(12) Uani 1 1 d . . .
Fe15 Fe 0.74443(4) 0.16824(3) -0.010021(18) 0.01329(12) Uani 1 1 d . . .
Fe16 Fe 0.77757(4) 0.33067(2) -0.029716(18) 0.01194(12) Uani 1 1 d . . .
C1 C -0.0948(3) 0.13808(19) 0.65845(14) 0.0181(9) Uani 1 1 d . A .
C2 C -0.2006(3) 0.1362(2) 0.68857(14) 0.0254(10) Uani 1 1 d . . .
C3 C -0.1994(5) 0.1736(4) 0.7292(2) 0.0479(17) Uani 0.714(5) 1 d PU A 1
H3A H -0.2679 0.1744 0.7481 0.072 Uiso 0.714(5) 1 calc PR A 1
H3B H -0.1789 0.2188 0.7163 0.072 Uiso 0.714(5) 1 calc PR A 1
H3C H -0.1508 0.1516 0.7492 0.072 Uiso 0.714(5) 1 calc PR A 1
C4 C -0.2198(5) 0.0624(4) 0.7081(3) 0.0488(18) Uani 0.714(5) 1 d PU A 1
H4A H -0.1645 0.0431 0.7251 0.073 Uiso 0.714(5) 1 calc PR A 1
H4B H -0.2219 0.0392 0.6818 0.073 Uiso 0.714(5) 1 calc PR A 1
H4C H -0.2851 0.0582 0.7297 0.073 Uiso 0.714(5) 1 calc PR A 1
C5 C -0.2804(5) 0.1649(4) 0.6596(2) 0.0401(16) Uani 0.714(5) 1 d PU A 1
H5A H -0.3479 0.1613 0.6794 0.060 Uiso 0.714(5) 1 calc PR A 1
H5B H -0.2784 0.1408 0.6334 0.060 Uiso 0.714(5) 1 calc PR A 1
H5C H -0.2672 0.2113 0.6469 0.060 Uiso 0.714(5) 1 calc PR A 1
C3' C -0.2417(13) 0.2114(9) 0.6879(6) 0.045(3) Uani 0.286(5) 1 d PU A 2
H3'1 H -0.3097 0.2123 0.7071 0.068 Uiso 0.286(5) 1 calc PR A 2
H3'2 H -0.2455 0.2325 0.6553 0.068 Uiso 0.286(5) 1 calc PR A 2
H3'3 H -0.1947 0.2350 0.7008 0.068 Uiso 0.286(5) 1 calc PR A 2
C4' C -0.2032(13) 0.1068(10) 0.7401(6) 0.046(3) Uani 0.286(5) 1 d PU A 2
H4'1 H -0.2738 0.1075 0.7567 0.068 Uiso 0.286(5) 1 calc PR A 2
H4'2 H -0.1613 0.1324 0.7542 0.068 Uiso 0.286(5) 1 calc PR A 2
H4'3 H -0.1762 0.0612 0.7428 0.068 Uiso 0.286(5) 1 calc PR A 2
C5' C -0.2719(12) 0.1041(10) 0.6649(6) 0.044(3) Uani 0.286(5) 1 d PU A 2
H5'1 H -0.2457 0.0595 0.6615 0.065 Uiso 0.286(5) 1 calc PR A 2
H5'2 H -0.2761 0.1300 0.6336 0.065 Uiso 0.286(5) 1 calc PR A 2
H5'3 H -0.3400 0.1019 0.6842 0.065 Uiso 0.286(5) 1 calc PR A 2
C6 C 0.0855(3) 0.00951(19) 0.62371(13) 0.0201(9) Uani 1 1 d . A .
C7 C 0.0744(4) -0.0648(2) 0.63326(15) 0.0389(13) Uani 1 1 d . . .
C8 C 0.1414(7) -0.0982(3) 0.6690(2) 0.112(4) Uani 1 1 d . . .
H8A H 0.2127 -0.0869 0.6571 0.167 Uiso 1 1 calc R . .
H8B H 0.1356 -0.1460 0.6734 0.167 Uiso 1 1 calc R . .
H8C H 0.1190 -0.0832 0.6992 0.167 Uiso 1 1 calc R . .
C9 C 0.1042(3) -0.09202(19) 0.58756(14) 0.0256(10) Uani 1 1 d . . .
H9A H 0.1771 -0.0858 0.5757 0.038 Uiso 1 1 calc R . .
H9B H 0.0641 -0.0688 0.5640 0.038 Uiso 1 1 calc R . .
H9C H 0.0907 -0.1391 0.5935 0.038 Uiso 1 1 calc R . .
C10 C -0.0402(6) -0.0750(3) 0.6527(2) 0.095(3) Uani 1 1 d . . .
H10A H -0.0524 -0.1222 0.6611 0.143 Uiso 1 1 calc R . .
H10B H -0.0810 -0.0548 0.6286 0.143 Uiso 1 1 calc R . .
H10C H -0.0598 -0.0544 0.6809 0.143 Uiso 1 1 calc R . .
C11 C 0.1977(3) 0.27021(19) 0.40364(13) 0.0177(9) Uani 1 1 d . B .
C12 C 0.1561(3) 0.2923(2) 0.35752(13) 0.0227(9) Uani 1 1 d D . .
C13 C 0.0979(9) 0.2388(5) 0.3462(4) 0.037(3) Uani 0.524(13) 1 d PDU B 1
H13A H 0.0376 0.2293 0.3706 0.055 Uiso 0.524(13) 1 calc PR B 1
H13B H 0.1419 0.1989 0.3453 0.055 Uiso 0.524(13) 1 calc PR B 1
H13C H 0.0763 0.2532 0.3154 0.055 Uiso 0.524(13) 1 calc PR B 1
C14 C 0.2512(7) 0.3062(6) 0.3182(3) 0.035(3) Uani 0.524(13) 1 d PDU B 1
H14A H 0.2289 0.3191 0.2874 0.052 Uiso 0.524(13) 1 calc PR B 1
H14B H 0.2956 0.2665 0.3180 0.052 Uiso 0.524(13) 1 calc PR B 1
H14C H 0.2890 0.3419 0.3244 0.052 Uiso 0.524(13) 1 calc PR B 1
C13' C 0.0466(8) 0.2665(6) 0.3646(4) 0.031(3) Uani 0.476(13) 1 d PDU B 2
H13D H 0.0008 0.2901 0.3866 0.047 Uiso 0.476(13) 1 calc PR B 2
H13E H 0.0476 0.2193 0.3775 0.047 Uiso 0.476(13) 1 calc PR B 2
H13F H 0.0224 0.2737 0.3341 0.047 Uiso 0.476(13) 1 calc PR B 2
C14' C 0.2223(9) 0.2575(8) 0.3215(3) 0.051(5) Uani 0.476(13) 1 d PDU B 2
H14D H 0.1956 0.2674 0.2916 0.076 Uiso 0.476(13) 1 calc PR B 2
H14E H 0.2220 0.2099 0.3330 0.076 Uiso 0.476(13) 1 calc PR B 2
H14F H 0.2923 0.2725 0.3165 0.076 Uiso 0.476(13) 1 calc PR B 2
C15 C 0.1190(8) 0.3608(3) 0.3529(3) 0.135(4) Uani 1 1 d . B .
H15A H 0.1769 0.3895 0.3483 0.162 Uiso 1 1 calc R . .
H15B H 0.0720 0.3673 0.3817 0.162 Uiso 1 1 calc R . .
H15C H 0.0831 0.3716 0.3257 0.162 Uiso 1 1 calc R . .
C16 C 0.4572(3) 0.2366(2) 0.42899(13) 0.0248(10) Uani 1 1 d . B .
C17 C 0.5625(3) 0.2291(3) 0.39862(15) 0.0348(12) Uani 1 1 d . . .
C18 C 0.6118(4) 0.1605(3) 0.4167(2) 0.071(2) Uani 1 1 d . . .
H18A H 0.6772 0.1541 0.3964 0.106 Uiso 1 1 calc R . .
H18B H 0.5659 0.1258 0.4158 0.106 Uiso 1 1 calc R . .
H18C H 0.6232 0.1587 0.4492 0.106 Uiso 1 1 calc R . .
C19 C 0.5456(4) 0.2268(3) 0.34971(16) 0.0517(16) Uani 1 1 d . . .
H19A H 0.5145 0.2688 0.3364 0.078 Uiso 1 1 calc R . .
H19B H 0.5000 0.1911 0.3506 0.078 Uiso 1 1 calc R . .
H19C H 0.6113 0.2189 0.3300 0.078 Uiso 1 1 calc R . .
C20 C 0.6325(4) 0.2806(4) 0.4011(2) 0.085(3) Uani 1 1 d . . .
H20A H 0.6036 0.3239 0.3890 0.128 Uiso 1 1 calc R . .
H20B H 0.6989 0.2732 0.3819 0.128 Uiso 1 1 calc R . .
H20C H 0.6412 0.2788 0.4340 0.128 Uiso 1 1 calc R . .
C21 C 0.2428(3) 0.43140(19) 0.61665(13) 0.0186(9) Uani 1 1 d . . .
C22 C 0.2379(3) 0.50548(19) 0.61707(14) 0.0249(10) Uani 1 1 d . . .
C23 C 0.2932(4) 0.5406(2) 0.57036(16) 0.0429(13) Uani 1 1 d . . .
H23A H 0.2890 0.5882 0.5702 0.064 Uiso 1 1 calc R . .
H23B H 0.2613 0.5311 0.5445 0.064 Uiso 1 1 calc R . .
H23C H 0.3650 0.5254 0.5661 0.064 Uiso 1 1 calc R . .
C24 C 0.2919(4) 0.5163(2) 0.65726(17) 0.0428(13) Uani 1 1 d . . .
H24A H 0.3629 0.4997 0.6517 0.064 Uiso 1 1 calc R . .
H24B H 0.2568 0.4926 0.6873 0.064 Uiso 1 1 calc R . .
H24C H 0.2904 0.5634 0.6585 0.064 Uiso 1 1 calc R . .
C25 C 0.1280(4) 0.5313(2) 0.62571(18) 0.0392(12) Uani 1 1 d . . .
H25A H 0.1268 0.5788 0.6254 0.059 Uiso 1 1 calc R . .
H25B H 0.0938 0.5093 0.6565 0.059 Uiso 1 1 calc R . .
H25C H 0.0925 0.5226 0.6008 0.059 Uiso 1 1 calc R . .
C26 C 0.3398(3) 0.30124(18) 0.69408(13) 0.0167(8) Uani 1 1 d . . .
C27 C 0.3882(3) 0.3034(2) 0.73759(13) 0.0198(9) Uani 1 1 d . . .
C28 C 0.4227(4) 0.3740(2) 0.73246(15) 0.0329(11) Uani 1 1 d . . .
H28A H 0.4718 0.3845 0.7032 0.049 Uiso 1 1 calc R . .
H28B H 0.4550 0.3779 0.7595 0.049 Uiso 1 1 calc R . .
H28C H 0.3633 0.4045 0.7313 0.049 Uiso 1 1 calc R . .
C29 C 0.4803(4) 0.2547(3) 0.73859(17) 0.0415(13) Uani 1 1 d . . .
H29A H 0.5303 0.2665 0.7098 0.062 Uiso 1 1 calc R . .
H29B H 0.4577 0.2101 0.7403 0.062 Uiso 1 1 calc R . .
H29C H 0.5119 0.2566 0.7663 0.062 Uiso 1 1 calc R . .
C30 C 0.3116(3) 0.2881(2) 0.78297(13) 0.0257(10) Uani 1 1 d . . .
H30A H 0.3438 0.2927 0.8100 0.039 Uiso 1 1 calc R . .
H30B H 0.2893 0.2429 0.7868 0.039 Uiso 1 1 calc R . .
H30C H 0.2524 0.3188 0.7814 0.039 Uiso 1 1 calc R . .
C31 C 0.1920(3) 0.14239(18) 0.75054(13) 0.0186(9) Uani 1 1 d . . .
H31A H 0.2606 0.1612 0.7426 0.022 Uiso 1 1 calc R . .
H31B H 0.1779 0.1265 0.7851 0.022 Uiso 1 1 calc R . .
C32 C 0.1129(3) 0.19470(18) 0.73674(12) 0.0169(8) Uani 1 1 d . A .
H32A H 0.0433 0.1785 0.7491 0.020 Uiso 1 1 calc R . .
H32B H 0.1206 0.2346 0.7500 0.020 Uiso 1 1 calc R . .
C33 C 0.2950(3) 0.0624(2) 0.70743(13) 0.0215(9) Uani 1 1 d . . .
H33A H 0.2918 0.0197 0.6970 0.026 Uiso 1 1 calc R . .
H33B H 0.3355 0.0552 0.7335 0.026 Uiso 1 1 calc R . .
C34 C 0.3472(3) 0.1112(2) 0.66673(13) 0.0205(9) Uani 1 1 d . A .
H34A H 0.3623 0.1513 0.6780 0.025 Uiso 1 1 calc R . .
H34B H 0.4123 0.0917 0.6521 0.025 Uiso 1 1 calc R . .
C35 C 0.1352(3) 0.02897(19) 0.75548(14) 0.0232(9) Uani 1 1 d . . .
H35A H 0.1787 0.0083 0.7789 0.028 Uiso 1 1 calc R . .
H35B H 0.1288 -0.0038 0.7353 0.028 Uiso 1 1 calc R . .
C36 C 0.0312(3) 0.0428(2) 0.78173(14) 0.0264(10) Uani 1 1 d . . .
H36A H -0.0048 0.0780 0.7623 0.032 Uiso 1 1 calc R . .
H36B H -0.0094 0.0028 0.7884 0.032 Uiso 1 1 calc R . .
C37 C 0.2089(3) 0.02767(19) 0.47557(14) 0.0213(9) Uani 1 1 d . . .
H37A H 0.2138 0.0017 0.5072 0.026 Uiso 1 1 calc R . .
H37B H 0.2038 -0.0032 0.4538 0.026 Uiso 1 1 calc R . .
C38 C 0.1163(3) 0.07326(18) 0.47843(14) 0.0186(9) Uani 1 1 d . A .
H38A H 0.1054 0.0945 0.4463 0.022 Uiso 1 1 calc R . .
H38B H 0.0549 0.0485 0.4941 0.022 Uiso 1 1 calc R . .
C39 C 0.3847(3) 0.0428(2) 0.48467(14) 0.0240(9) Uani 1 1 d . . .
H39A H 0.4495 0.0630 0.4682 0.029 Uiso 1 1 calc R . .
H39B H 0.3936 -0.0054 0.4865 0.029 Uiso 1 1 calc R . .
C40 C 0.3595(3) 0.0594(2) 0.53454(14) 0.0262(10) Uani 1 1 d . A .
H40A H 0.3009 0.0339 0.5529 0.031 Uiso 1 1 calc R . .
H40B H 0.4189 0.0482 0.5511 0.031 Uiso 1 1 calc R . .
C41 C 0.3298(3) 0.07182(19) 0.40584(13) 0.0184(9) Uani 1 1 d . . .
H41A H 0.3804 0.1064 0.3940 0.022 Uiso 1 1 calc R . .
H41B H 0.2683 0.0862 0.3913 0.022 Uiso 1 1 calc R . .
C42 C 0.3742(3) 0.0087(2) 0.38847(14) 0.0240(9) Uani 1 1 d . . .
H42A H 0.3365 -0.0292 0.4078 0.029 Uiso 1 1 calc R . .
H42B H 0.3642 0.0112 0.3553 0.029 Uiso 1 1 calc R . .
C43 C 0.5637(3) 0.3457(2) 0.52102(15) 0.0348(12) Uani 1 1 d . . .
H43A H 0.5759 0.3089 0.5031 0.042 Uiso 1 1 calc R . .
H43B H 0.6260 0.3718 0.5138 0.042 Uiso 1 1 calc R . .
C44 C 0.4752(4) 0.3883(2) 0.50636(15) 0.0361(12) Uani 1 1 d . B .
H44A H 0.4696 0.4288 0.5204 0.043 Uiso 1 1 calc R . .
H44B H 0.4859 0.4012 0.4715 0.043 Uiso 1 1 calc R . .
C45 C 0.5779(3) 0.2495(2) 0.58304(16) 0.0305(11) Uani 1 1 d . . .
H45A H 0.5734 0.2355 0.6176 0.037 Uiso 1 1 calc R . .
H45B H 0.6504 0.2451 0.5684 0.037 Uiso 1 1 calc R . .
C46 C 0.5151(3) 0.2060(2) 0.56439(15) 0.0273(10) Uani 1 1 d . A .
H46A H 0.5319 0.2120 0.5295 0.033 Uiso 1 1 calc R . .
H46B H 0.5288 0.1593 0.5775 0.033 Uiso 1 1 calc R . .
C47 C 0.5949(4) 0.3555(2) 0.60115(16) 0.0373(12) Uani 1 1 d . . .
H47A H 0.5709 0.3388 0.6350 0.045 Uiso 1 1 calc R . .
H47B H 0.6690 0.3444 0.5947 0.045 Uiso 1 1 calc R . .
C48 C 0.5817(4) 0.4264(2) 0.59337(16) 0.0396(12) Uani 1 1 d . . .
H48A H 0.5937 0.4435 0.6215 0.047 Uiso 1 1 calc R . .
H48B H 0.5110 0.4393 0.5881 0.047 Uiso 1 1 calc R . .
C49 C -0.0990(3) 0.3191(2) 0.51632(15) 0.0237(9) Uani 1 1 d . . .
H49A H -0.1352 0.3470 0.4925 0.028 Uiso 1 1 calc R . .
H49B H -0.1505 0.2994 0.5431 0.028 Uiso 1 1 calc R . .
C50 C -0.0351(3) 0.26561(18) 0.49476(13) 0.0181(9) Uani 1 1 d . A .
H50A H -0.0795 0.2343 0.4866 0.022 Uiso 1 1 calc R . .
H50B H 0.0106 0.2849 0.4657 0.022 Uiso 1 1 calc R . .
C51 C 0.0177(4) 0.4103(2) 0.49583(16) 0.0318(11) Uani 1 1 d . . .
H51A H -0.0247 0.4515 0.4958 0.038 Uiso 1 1 calc R . .
H51B H 0.0225 0.3970 0.4646 0.038 Uiso 1 1 calc R . .
C52 C 0.1231(3) 0.42135(19) 0.50493(16) 0.0284(10) Uani 1 1 d . A .
H52A H 0.1606 0.4509 0.4777 0.034 Uiso 1 1 calc R . .
H52B H 0.1183 0.4417 0.5335 0.034 Uiso 1 1 calc R . .
C53 C -0.0728(4) 0.3816(2) 0.57731(15) 0.0301(11) Uani 1 1 d . . .
H53A H -0.1451 0.3961 0.5769 0.036 Uiso 1 1 calc R . .
H53B H -0.0348 0.4193 0.5811 0.036 Uiso 1 1 calc R . .
C54 C -0.0651(3) 0.3251(2) 0.61789(15) 0.0247(10) Uani 1 1 d . A .
H54A H -0.0858 0.3406 0.6484 0.030 Uiso 1 1 calc R . .
H54B H -0.1112 0.2899 0.6167 0.030 Uiso 1 1 calc R . .
C55 C 0.7403(3) 0.47342(18) 0.09700(12) 0.0144(8) Uani 1 1 d . . .
C56 C 0.7311(3) 0.54810(18) 0.09384(14) 0.0184(9) Uani 1 1 d . . .
C57 C 0.7964(3) 0.58298(19) 0.04914(14) 0.0256(10) Uani 1 1 d . . .
H57A H 0.8667 0.5649 0.0473 0.038 Uiso 1 1 calc R . .
H57B H 0.7957 0.6301 0.0500 0.038 Uiso 1 1 calc R . .
H57C H 0.7686 0.5763 0.0214 0.038 Uiso 1 1 calc R . .
C58 C 0.7708(4) 0.5620(2) 0.13765(15) 0.0386(12) Uani 1 1 d . . .
H58A H 0.7319 0.5371 0.1663 0.058 Uiso 1 1 calc R . .
H58B H 0.7623 0.6091 0.1389 0.058 Uiso 1 1 calc R . .
H58C H 0.8433 0.5486 0.1357 0.058 Uiso 1 1 calc R . .
C59 C 0.6206(3) 0.5730(2) 0.09453(19) 0.0407(13) Uani 1 1 d . . .
H59A H 0.5939 0.5596 0.0685 0.061 Uiso 1 1 calc R . .
H59B H 0.6172 0.6211 0.0909 0.061 Uiso 1 1 calc R . .
H59C H 0.5794 0.5543 0.1247 0.061 Uiso 1 1 calc R . .
C60 C 0.8423(4) 0.3438(3) 0.18005(17) 0.0452(10) Uani 1 1 d . . .
C61 C 0.8942(3) 0.3470(2) 0.22253(14) 0.0255(10) Uani 1 1 d . . .
C62 C 1.0012(4) 0.3207(3) 0.21489(17) 0.0452(10) Uani 1 1 d . . .
H62A H 1.0308 0.3190 0.2436 0.068 Uiso 1 1 calc R . .
H62B H 1.0412 0.3493 0.1886 0.068 Uiso 1 1 calc R . .
H62C H 1.0021 0.2763 0.2074 0.068 Uiso 1 1 calc R . .
C63 C 0.8886(6) 0.4178(3) 0.2284(2) 0.090(3) Uani 1 1 d . . .
H63A H 0.9174 0.4219 0.2564 0.135 Uiso 1 1 calc R . .
H63B H 0.8171 0.4338 0.2321 0.135 Uiso 1 1 calc R . .
H63C H 0.9275 0.4441 0.2004 0.135 Uiso 1 1 calc R . .
C64 C 0.8354(5) 0.3076(4) 0.26657(19) 0.089(3) Uani 1 1 d . . .
H64A H 0.8415 0.2608 0.2641 0.133 Uiso 1 1 calc R . .
H64B H 0.7633 0.3222 0.2698 0.133 Uiso 1 1 calc R . .
H64C H 0.8633 0.3142 0.2943 0.133 Uiso 1 1 calc R . .
C65 C 0.3919(3) 0.16118(18) 0.17016(14) 0.0169(8) Uani 1 1 d . . .
C66 C 0.2888(3) 0.1505(2) 0.20250(14) 0.0224(9) Uani 1 1 d . . .
C67 C 0.2236(4) 0.2136(2) 0.19637(19) 0.0457(14) Uani 1 1 d . . .
H67A H 0.2122 0.2250 0.1635 0.069 Uiso 1 1 calc R . .
H67B H 0.2588 0.2493 0.2042 0.069 Uiso 1 1 calc R . .
H67C H 0.1578 0.2074 0.2174 0.069 Uiso 1 1 calc R . .
C68 C 0.3038(4) 0.1302(3) 0.25397(16) 0.0443(14) Uani 1 1 d . . .
H68A H 0.3346 0.1660 0.2639 0.067 Uiso 1 1 calc R . .
H68B H 0.3490 0.0908 0.2570 0.067 Uiso 1 1 calc R . .
H68C H 0.2375 0.1208 0.2740 0.067 Uiso 1 1 calc R . .
C69 C 0.2346(4) 0.0962(2) 0.18809(18) 0.0423(13) Uani 1 1 d . . .
H69A H 0.1703 0.0871 0.2099 0.063 Uiso 1 1 calc R . .
H69B H 0.2786 0.0562 0.1892 0.063 Uiso 1 1 calc R . .
H69C H 0.2201 0.1105 0.1559 0.063 Uiso 1 1 calc R . .
C70 C 0.5732(3) 0.04399(18) 0.13548(13) 0.0157(8) Uani 1 1 d . . .
C71 C 0.5660(3) -0.03034(18) 0.14896(14) 0.0196(9) Uani 1 1 d . . .
C72 C 0.5019(3) -0.0434(2) 0.19843(15) 0.0321(11) Uani 1 1 d . . .
H72A H 0.4331 -0.0238 0.1973 0.048 Uiso 1 1 calc R . .
H72B H 0.5341 -0.0239 0.2202 0.048 Uiso 1 1 calc R . .
H72C H 0.4977 -0.0910 0.2094 0.048 Uiso 1 1 calc R . .
C73 C 0.6728(3) -0.0621(2) 0.14969(18) 0.0342(11) Uani 1 1 d . . .
H73A H 0.6674 -0.1093 0.1619 0.051 Uiso 1 1 calc R . .
H73B H 0.7080 -0.0419 0.1701 0.051 Uiso 1 1 calc R . .
H73C H 0.7116 -0.0556 0.1175 0.051 Uiso 1 1 calc R . .
C74 C 0.5139(4) -0.0572(2) 0.11400(16) 0.0328(11) Uani 1 1 d . . .
H74A H 0.4429 -0.0404 0.1163 0.049 Uiso 1 1 calc R . .
H74B H 0.5154 -0.1054 0.1214 0.049 Uiso 1 1 calc R . .
H74C H 0.5501 -0.0432 0.0818 0.049 Uiso 1 1 calc R . .
C75 C 0.6964(3) 0.26274(19) -0.09719(13) 0.0170(8) Uani 1 1 d . . .
C76 C 0.6657(3) 0.2675(2) -0.14588(14) 0.0225(9) Uani 1 1 d . . .
C77 C 0.5743(5) 0.3144(3) -0.1473(2) 0.071(2) Uani 1 1 d . . .
H77A H 0.5590 0.3246 -0.1796 0.107 Uiso 1 1 calc R . .
H77B H 0.5889 0.3550 -0.1372 0.107 Uiso 1 1 calc R . .
H77C H 0.5153 0.2941 -0.1259 0.107 Uiso 1 1 calc R . .
C78 C 0.6457(5) 0.2009(2) -0.15448(18) 0.0575(17) Uani 1 1 d . . .
H78A H 0.6234 0.2049 -0.1852 0.086 Uiso 1 1 calc R . .
H78B H 0.5922 0.1808 -0.1295 0.086 Uiso 1 1 calc R . .
H78C H 0.7084 0.1732 -0.1543 0.086 Uiso 1 1 calc R . .
C79 C 0.7539(5) 0.2963(3) -0.18371(17) 0.069(2) Uani 1 1 d . . .
H79A H 0.8139 0.2661 -0.1829 0.104 Uiso 1 1 calc R . .
H79B H 0.7708 0.3389 -0.1774 0.104 Uiso 1 1 calc R . .
H79C H 0.7334 0.3022 -0.2149 0.104 Uiso 1 1 calc R . .
C80 C 0.9404(3) 0.23775(18) -0.06500(13) 0.0146(8) Uani 1 1 d . . .
C81 C 1.0429(3) 0.22480(19) -0.09510(13) 0.0195(9) Uani 1 1 d . . .
C82 C 1.0243(4) 0.2361(2) -0.14625(14) 0.0329(11) Uani 1 1 d . . .
H82A H 0.9727 0.2062 -0.1493 0.049 Uiso 1 1 calc R . .
H82B H 1.0882 0.2278 -0.1671 0.049 Uiso 1 1 calc R . .
H82C H 1.0002 0.2817 -0.1552 0.049 Uiso 1 1 calc R . .
C83 C 1.0818(3) 0.1540(2) -0.08135(15) 0.0270(10) Uani 1 1 d . . .
H83A H 1.0335 0.1237 -0.0870 0.041 Uiso 1 1 calc R . .
H83B H 1.0882 0.1455 -0.0478 0.041 Uiso 1 1 calc R . .
H83C H 1.1487 0.1472 -0.1004 0.041 Uiso 1 1 calc R . .
C84 C 1.1209(3) 0.2725(2) -0.08955(17) 0.0324(11) Uani 1 1 d . . .
H84A H 1.1865 0.2639 -0.1090 0.049 Uiso 1 1 calc R . .
H84B H 1.1296 0.2665 -0.0563 0.049 Uiso 1 1 calc R . .
H84C H 1.0968 0.3178 -0.0997 0.049 Uiso 1 1 calc R . .
C85 C 0.4688(3) 0.31969(19) 0.22381(13) 0.0210(9) Uani 1 1 d . . .
H85A H 0.4132 0.3016 0.2119 0.025 Uiso 1 1 calc R . .
H85B H 0.4407 0.3321 0.2549 0.025 Uiso 1 1 calc R . .
C86 C 0.5541(3) 0.26870(19) 0.22911(13) 0.0192(9) Uani 1 1 d . . .
H86A H 0.6044 0.2838 0.2459 0.023 Uiso 1 1 calc R . .
H86B H 0.5266 0.2269 0.2477 0.023 Uiso 1 1 calc R . .
C87 C 0.4384(3) 0.40469(18) 0.15638(13) 0.0181(9) Uani 1 1 d . . .
H87A H 0.4582 0.4492 0.1397 0.022 Uiso 1 1 calc R . .
H87B H 0.3681 0.4081 0.1740 0.022 Uiso 1 1 calc R . .
C88 C 0.4414(3) 0.35899(19) 0.12080(13) 0.0184(9) Uani 1 1 d . . .
H88A H 0.4117 0.3165 0.1367 0.022 Uiso 1 1 calc R . .
H88B H 0.4013 0.3789 0.0959 0.022 Uiso 1 1 calc R . .
C89 C 0.5382(3) 0.4292(2) 0.21598(13) 0.0218(9) Uani 1 1 d . . .
H89A H 0.5836 0.4605 0.1934 0.026 Uiso 1 1 calc R . .
H89B H 0.5783 0.4065 0.2402 0.026 Uiso 1 1 calc R . .
C90 C 0.4520(3) 0.4682(2) 0.24005(14) 0.0253(10) Uani 1 1 d . . .
H90A H 0.3949 0.4390 0.2549 0.030 Uiso 1 1 calc R . .
H90B H 0.4755 0.4867 0.2652 0.030 Uiso 1 1 calc R . .
C91 C 0.4556(3) 0.15062(19) -0.01706(13) 0.0194(9) Uani 1 1 d . . .
H91A H 0.4765 0.1936 -0.0362 0.023 Uiso 1 1 calc R . .
H91B H 0.4130 0.1297 -0.0346 0.023 Uiso 1 1 calc R . .
C92 C 0.5483(3) 0.10744(19) -0.00861(14) 0.0186(9) Uani 1 1 d . . .
H92A H 0.5277 0.0637 0.0093 0.022 Uiso 1 1 calc R . .
H92B H 0.5906 0.1014 -0.0391 0.022 Uiso 1 1 calc R . .
C93 C 0.3414(3) 0.22537(18) 0.02641(15) 0.0207(9) Uani 1 1 d . . .
H93A H 0.2943 0.2276 0.0564 0.025 Uiso 1 1 calc R . .
H93B H 0.3004 0.2314 0.0006 0.025 Uiso 1 1 calc R . .
C94 C 0.4179(3) 0.28001(19) 0.01705(14) 0.0205(9) Uani 1 1 d . . .
H94A H 0.4491 0.2881 -0.0167 0.025 Uiso 1 1 calc R . .
H94B H 0.3830 0.3213 0.0250 0.025 Uiso 1 1 calc R . .
C95 C 0.3268(3) 0.10494(19) 0.05105(14) 0.0205(9) Uani 1 1 d . . .
H95A H 0.2876 0.1154 0.0810 0.025 Uiso 1 1 calc R . .
H95B H 0.3698 0.0649 0.0591 0.025 Uiso 1 1 calc R . .
C96 C 0.2512(3) 0.08872(19) 0.02140(14) 0.0220(9) Uani 1 1 d . . .
H96A H 0.1936 0.0655 0.0427 0.026 Uiso 1 1 calc R . .
H96B H 0.2233 0.1303 0.0048 0.026 Uiso 1 1 calc R . .
C97 C 0.6529(3) 0.45577(19) -0.05888(13) 0.0191(9) Uani 1 1 d . . .
H97A H 0.6166 0.4373 -0.0802 0.023 Uiso 1 1 calc R . .
H97B H 0.6411 0.5041 -0.0646 0.023 Uiso 1 1 calc R . .
C98 C 0.6100(3) 0.42823(18) -0.00805(14) 0.0208(9) Uani 1 1 d . . .
H98A H 0.6379 0.4513 0.0137 0.025 Uiso 1 1 calc R . .
H98B H 0.5347 0.4341 -0.0025 0.025 Uiso 1 1 calc R . .
C99 C 0.8235(3) 0.47875(18) -0.04620(13) 0.0187(9) Uani 1 1 d . . .
H99A H 0.7766 0.4987 -0.0219 0.022 Uiso 1 1 calc R . .
H99B H 0.8573 0.5147 -0.0697 0.022 Uiso 1 1 calc R . .
C100 C 0.9024(3) 0.43511(18) -0.02352(14) 0.0192(9) Uani 1 1 d . . .
H10D H 0.9561 0.4208 -0.0480 0.023 Uiso 1 1 calc R . .
H10E H 0.9349 0.4591 -0.0038 0.023 Uiso 1 1 calc R . .
C101 C 0.7944(3) 0.45487(19) -0.12191(13) 0.0182(9) Uani 1 1 d . . .
H10F H 0.7811 0.5024 -0.1326 0.022 Uiso 1 1 calc R . .
H10G H 0.7509 0.4304 -0.1366 0.022 Uiso 1 1 calc R . .
C102 C 0.9050(3) 0.4379(2) -0.13922(13) 0.0245(10) Uani 1 1 d . . .
H10H H 0.9506 0.4602 -0.1240 0.029 Uiso 1 1 calc R . .
H10I H 0.9189 0.3899 -0.1321 0.029 Uiso 1 1 calc R . .
C103 C 1.0342(3) 0.18208(18) 0.08747(14) 0.0184(9) Uani 1 1 d . . .
H10J H 1.0985 0.1574 0.0779 0.022 Uiso 1 1 calc R . .
H10K H 1.0421 0.2027 0.1147 0.022 Uiso 1 1 calc R . .
C104 C 1.0105(3) 0.23391(18) 0.04690(13) 0.0173(8) Uani 1 1 d . . .
H10L H 1.0633 0.2675 0.0388 0.021 Uiso 1 1 calc R . .
H10M H 1.0095 0.2137 0.0187 0.021 Uiso 1 1 calc R . .
C105 C 0.9540(3) 0.08614(18) 0.07128(14) 0.0185(9) Uani 1 1 d . . .
H10N H 0.9862 0.0454 0.0868 0.022 Uiso 1 1 calc R . .
H10O H 0.9961 0.1006 0.0400 0.022 Uiso 1 1 calc R . .
C106 C 0.8466(3) 0.07330(18) 0.06521(14) 0.0193(9) Uani 1 1 d . . .
H10P H 0.8487 0.0432 0.0422 0.023 Uiso 1 1 calc R . .
H10Q H 0.8073 0.0527 0.0958 0.023 Uiso 1 1 calc R . .
C107 C 0.9226(3) 0.11338(19) 0.15148(13) 0.0195(9) Uani 1 1 d . . .
H10R H 0.9857 0.1057 0.1657 0.023 Uiso 1 1 calc R . .
H10S H 0.8874 0.0713 0.1572 0.023 Uiso 1 1 calc R . .
C108 C 0.8535(3) 0.16459(19) 0.17366(13) 0.0174(8) Uani 1 1 d . . .
H10T H 0.8276 0.1472 0.2072 0.021 Uiso 1 1 calc R . .
H10U H 0.8917 0.2046 0.1721 0.021 Uiso 1 1 calc R . .
C109 C 0.7433(5) 0.4463(4) 0.6848(3) 0.104(3) Uani 1 1 d . . .
H10V H 0.6881 0.4197 0.7042 0.156 Uiso 1 1 calc R . .
H10W H 0.7708 0.4264 0.6569 0.156 Uiso 1 1 calc R . .
H10$ H 0.7166 0.4910 0.6746 0.156 Uiso 1 1 calc R . .
C110 C 0.8229(5) 0.4489(3) 0.7118(2) 0.069(2) Uani 1 1 d . . .
H11A H 0.8520 0.4040 0.7212 0.083 Uiso 1 1 calc R . .
H11B H 0.8782 0.4765 0.6926 0.083 Uiso 1 1 calc R . .
N1 N 0.1897(2) 0.08618(15) 0.72497(11) 0.0162(7) Uani 1 1 d . . .
N2 N 0.3011(2) 0.06796(15) 0.45783(11) 0.0171(7) Uani 1 1 d . . .
N3 N 0.5420(3) 0.31916(19) 0.57275(12) 0.0300(9) Uani 1 1 d . . .
N4 N 0.0334(2) 0.33422(16) 0.70591(11) 0.0197(7) Uani 1 1 d . . .
N5 N 0.0554(3) 0.36799(18) 0.73144(12) 0.0256(8) Uani 1 1 d . . .
N6 N 0.0767(3) 0.4002(2) 0.75686(15) 0.0489(12) Uani 1 1 d . . .
N7 N -0.0837(2) 0.11466(16) 0.52807(11) 0.0182(7) Uani 1 1 d . . .
N8 N -0.1716(2) 0.13147(15) 0.53060(11) 0.0167(7) Uani 1 1 d . . .
N9 N -0.2570(3) 0.1463(2) 0.53122(14) 0.0365(10) Uani 1 1 d . . .
N10 N 0.3354(3) 0.41554(18) 0.43250(12) 0.0362(10) Uani 1 1 d . . .
N11 N 0.3782(4) 0.4124(2) 0.39259(14) 0.0489(12) Uani 1 1 d . . .
N12 N 0.4205(4) 0.4102(3) 0.35473(16) 0.0698(16) Uani 1 1 d . . .
N13 N -0.0290(3) 0.35875(16) 0.53293(12) 0.0250(8) Uani 1 1 d . . .
N14 N 0.5097(2) 0.37878(15) 0.18984(11) 0.0175(7) Uani 1 1 d . . .
N15 N 0.3961(2) 0.16025(15) 0.02950(11) 0.0169(7) Uani 1 1 d . . .
N16 N 0.7642(2) 0.43975(15) -0.06987(10) 0.0158(7) Uani 1 1 d . . .
N17 N 0.9482(2) 0.13763(15) 0.10041(11) 0.0167(7) Uani 1 1 d . . .
N18 N 1.0176(2) 0.38385(15) 0.05697(11) 0.0164(7) Uani 1 1 d . . .
N19 N 1.0906(3) 0.36250(15) 0.07478(12) 0.0204(8) Uani 1 1 d . . .
N20 N 1.1635(3) 0.34377(19) 0.09034(15) 0.0398(10) Uani 1 1 d . . .
N21 N 0.6474(3) 0.12872(16) 0.23431(11) 0.0203(7) Uani 1 1 d . . .
N22 N 0.5919(2) 0.09796(16) 0.26557(11) 0.0201(8) Uani 1 1 d . . .
N23 N 0.5396(3) 0.0681(2) 0.29674(14) 0.0432(11) Uani 1 1 d . . .
N24 N 0.7741(2) 0.07893(15) -0.03454(11) 0.0191(7) Uani 1 1 d . . .
N25 N 0.8121(3) 0.07695(16) -0.07478(12) 0.0228(8) Uani 1 1 d . . .
N26 N 0.8478(3) 0.0730(2) -0.11321(14) 0.0424(11) Uani 1 1 d . . .
O1 O 0.23372(18) 0.27868(12) 0.59833(8) 0.0137(5) Uani 1 1 d . . .
O2 O 0.12994(18) 0.17284(12) 0.59114(8) 0.0133(5) Uani 1 1 d . . .
O3 O 0.24684(18) 0.24209(12) 0.51298(8) 0.0141(6) Uani 1 1 d . . .
O4 O -0.0197(2) 0.12277(13) 0.68025(9) 0.0214(6) Uani 1 1 d . . .
O5 O -0.0871(2) 0.15353(14) 0.61419(9) 0.0218(6) Uani 1 1 d . . .
O6 O 0.1285(2) 0.03442(13) 0.65068(9) 0.0221(6) Uani 1 1 d . . .
O7 O 0.0455(2) 0.04213(13) 0.58990(9) 0.0221(6) Uani 1 1 d . . .
O8 O 0.1955(2) 0.20991(12) 0.42179(9) 0.0184(6) Uani 1 1 d . . .
O9 O 0.2349(2) 0.31324(13) 0.42048(9) 0.0248(7) Uani 1 1 d . . .
O10 O 0.3972(2) 0.19098(14) 0.43488(9) 0.0231(6) Uani 1 1 d . . .
O11 O 0.4372(2) 0.28888(15) 0.44638(10) 0.0292(7) Uani 1 1 d . . .
O12 O 0.3302(2) 0.40488(13) 0.60589(9) 0.0214(6) Uani 1 1 d . . .
O13 O 0.1606(2) 0.40132(12) 0.62756(9) 0.0186(6) Uani 1 1 d . . .
O14 O 0.3987(2) 0.29004(13) 0.65724(9) 0.0195(6) Uani 1 1 d . . .
O15 O 0.24513(19) 0.31230(13) 0.69651(9) 0.0174(6) Uani 1 1 d . . .
O16 O 0.12818(19) 0.20976(12) 0.68605(8) 0.0156(6) Uani 1 1 d . . .
O17 O 0.27922(19) 0.12688(12) 0.63338(9) 0.0165(6) Uani 1 1 d . . .
O18 O 0.0417(2) 0.06272(16) 0.82495(10) 0.0377(8) Uani 1 1 d . . .
H18 H -0.0163 0.0720 0.8394 0.057 Uiso 1 1 d R . .
O19 O 0.13361(18) 0.12214(12) 0.50523(8) 0.0140(5) Uani 1 1 d . . .
O20 O 0.33458(19) 0.12844(13) 0.53017(9) 0.0175(6) Uani 1 1 d . . .
O21 O 0.4797(2) -0.00194(15) 0.39095(10) 0.0322(8) Uani 1 1 d . . .
H21 H 0.5141 0.0185 0.3664 0.048 Uiso 1 1 d R . .
O22 O 0.3822(2) 0.35222(14) 0.52220(9) 0.0267(7) Uani 1 1 d . . .
O23 O 0.41105(19) 0.22402(13) 0.57847(9) 0.0190(6) Uani 1 1 d . . .
O24 O 0.6545(3) 0.45438(17) 0.55187(12) 0.0632(12) Uani 1 1 d . . .
H24 H 0.6714 0.4941 0.5559 0.095 Uiso 1 1 d R . .
O25 O 0.02316(19) 0.23298(12) 0.52926(8) 0.0150(6) Uani 1 1 d . . .
O26 O 0.1743(2) 0.35880(12) 0.51154(9) 0.0217(6) Uani 1 1 d . . .
O27 O 0.03729(19) 0.30033(12) 0.61380(9) 0.0160(6) Uani 1 1 d . . .
O28 O 0.73661(18) 0.31066(11) 0.09145(8) 0.0125(5) Uani 1 1 d . . .
O29 O 0.62172(18) 0.20272(12) 0.09926(8) 0.0133(5) Uani 1 1 d . . .
O30 O 0.73698(18) 0.25146(12) 0.01572(8) 0.0129(5) Uani 1 1 d . . .
O31 O 0.82412(19) 0.44770(12) 0.08088(9) 0.0194(6) Uani 1 1 d . . .
O32 O 0.6637(2) 0.44152(12) 0.11810(9) 0.0200(6) Uani 1 1 d . . .
O33 O 0.89571(19) 0.33486(13) 0.14188(9) 0.0191(6) Uani 1 1 d . . .
O34 O 0.74575(19) 0.35256(13) 0.18608(9) 0.0206(6) Uani 1 1 d . . .
O35 O 0.47117(19) 0.15496(13) 0.18897(9) 0.0198(6) Uani 1 1 d . . .
O36 O 0.39150(19) 0.17643(13) 0.12605(9) 0.0187(6) Uani 1 1 d . . .
O37 O 0.63153(19) 0.07247(12) 0.15468(9) 0.0181(6) Uani 1 1 d . . .
O38 O 0.5176(2) 0.07339(12) 0.10642(9) 0.0190(6) Uani 1 1 d . . .
O39 O 0.6897(2) 0.20854(13) -0.06990(9) 0.0259(7) Uani 1 1 d . . .
O40 O 0.7261(2) 0.31441(13) -0.08742(9) 0.0226(6) Uani 1 1 d . . .
O41 O 0.8861(2) 0.18917(13) -0.04778(10) 0.0255(7) Uani 1 1 d . . .
O42 O 0.9139(2) 0.29628(12) -0.06024(9) 0.0200(6) Uani 1 1 d . . .
O43 O 0.6021(2) 0.25890(12) 0.18309(8) 0.0170(6) Uani 1 1 d . . .
O44 O 0.54474(18) 0.34897(12) 0.10072(8) 0.0145(6) Uani 1 1 d . . .
O45 O 0.4178(3) 0.51981(14) 0.20652(10) 0.0353(8) Uani 1 1 d . . .
H45 H 0.3548 0.5272 0.2143 0.053 Uiso 1 1 d R . .
O46 O 0.60496(19) 0.13961(12) 0.01799(9) 0.0163(6) Uani 1 1 d . . .
O47 O 0.49445(18) 0.25968(12) 0.04564(8) 0.0143(6) Uani 1 1 d . . .
O48 O 0.2951(2) 0.04902(14) -0.01250(10) 0.0310(7) Uani 1 1 d . . .
H48 H 0.2824 0.0094 -0.0016 0.046 Uiso 1 1 d R . .
O49 O 0.63898(19) 0.36050(12) -0.00010(9) 0.0152(6) Uani 1 1 d . . .
O50 O 0.85127(19) 0.37916(12) 0.00522(8) 0.0150(6) Uani 1 1 d . . .
O51 O 0.9205(2) 0.46067(15) -0.18904(10) 0.0342(8) Uani 1 1 d . . .
H51 H 0.9718 0.4408 -0.2019 0.051 Uiso 1 1 d R . .
O52 O 0.91346(18) 0.26338(12) 0.06112(9) 0.0144(6) Uani 1 1 d . . .
O53 O 0.79954(19) 0.13509(12) 0.04847(9) 0.0158(6) Uani 1 1 d . . .
O54 O 0.77080(19) 0.17971(12) 0.14789(8) 0.0152(6) Uani 1 1 d . . .
O55 O 0.7810(3) 0.4759(3) 0.75270(13) 0.0894(18) Uani 1 1 d . . .
H55 H 0.8238 0.4713 0.7712 0.107 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O25 1.943(2) . ?
Fe1 O27 1.956(2) . ?
Fe1 O26 1.962(3) . ?
Fe1 O3 2.142(2) . ?
Fe1 O1 2.186(2) . ?
Fe1 O2 2.313(2) . ?
Fe1 Fe2 2.9113(8) . ?
Fe2 O23 1.927(3) . ?
Fe2 O17 1.935(2) . ?
Fe2 O20 1.959(3) . ?
Fe2 O2 2.045(2) . ?
Fe2 O3 2.051(2) . ?
Fe2 O1 2.134(2) . ?
Fe2 Fe4 2.9750(7) . ?
Fe3 O27 1.971(2) . ?
Fe3 O16 1.980(2) . ?
Fe3 O1 1.983(2) . ?
Fe3 O15 2.048(3) . ?
Fe3 N4 2.060(3) . ?
Fe3 O13 2.066(3) . ?
Fe4 O2 1.939(2) . ?
Fe4 O16 1.980(2) . ?
Fe4 O17 1.981(3) . ?
Fe4 O4 2.002(3) . ?
Fe4 O6 2.032(3) . ?
Fe4 N1 2.299(3) . ?
Fe5 O2 1.974(2) . ?
Fe5 O19 1.977(2) . ?
Fe5 O25 1.991(2) . ?
Fe5 N7 2.030(3) . ?
Fe5 O7 2.048(3) . ?
Fe5 O5 2.077(3) . ?
Fe6 O3 1.961(2) . ?
Fe6 O19 1.981(2) . ?
Fe6 O20 1.985(2) . ?
Fe6 O8 2.008(3) . ?
Fe6 O10 2.041(3) . ?
Fe6 N2 2.272(3) . ?
Fe7 O26 1.974(3) . ?
Fe7 O22 1.987(3) . ?
Fe7 O3 2.004(2) . ?
Fe7 O11 2.025(3) . ?
Fe7 N10 2.058(4) . ?
Fe7 O9 2.075(3) . ?
Fe8 O1 1.933(2) . ?
Fe8 O22 1.970(3) . ?
Fe8 O23 1.987(3) . ?
Fe8 O12 2.021(3) . ?
Fe8 O14 2.043(3) . ?
Fe8 N3 2.291(3) . ?
Fe9 O44 1.942(2) . ?
Fe9 O47 1.946(2) . ?
Fe9 O49 1.958(2) . ?
Fe9 O29 2.060(2) . ?
Fe9 O30 2.073(2) . ?
Fe9 O28 2.074(2) . ?
Fe9 Fe10 2.8952(7) . ?
Fe9 Fe12 2.9625(7) . ?
Fe9 Fe14 2.9745(7) . ?
Fe10 O54 1.937(2) . ?
Fe10 O52 1.941(2) . ?
Fe10 O53 1.952(3) . ?
Fe10 O30 2.153(2) . ?
Fe10 O28 2.208(2) . ?
Fe10 O29 2.257(2) . ?
Fe11 O52 1.992(2) . ?
Fe11 O50 1.993(2) . ?
Fe11 O28 2.010(2) . ?
Fe11 N18 2.025(3) . ?
Fe11 O31 2.039(3) . ?
Fe11 O33 2.071(2) . ?
Fe12 O28 1.942(2) . ?
Fe12 O34 1.987(3) . ?
Fe12 O43 1.988(3) . ?
Fe12 O44 1.993(2) . ?
Fe12 O32 2.039(3) . ?
Fe12 N14 2.258(3) . ?
Fe13 O54 1.967(2) . ?
Fe13 O43 1.990(3) . ?
Fe13 O29 1.993(2) . ?
Fe13 O35 2.031(3) . ?
Fe13 N21 2.043(3) . ?
Fe13 O37 2.083(3) . ?
Fe14 O29 1.936(2) . ?
Fe14 O47 1.980(2) . ?
Fe14 O38 1.983(3) . ?
Fe14 O46 2.000(3) . ?
Fe14 O36 2.061(3) . ?
Fe14 N15 2.257(3) . ?
Fe15 O53 1.964(2) . ?
Fe15 O46 1.977(3) . ?
Fe15 O30 1.989(2) . ?
Fe15 O39 2.026(3) . ?
Fe15 O41 2.042(3) . ?
Fe15 N24 2.089(3) . ?
Fe16 O30 1.954(2) . ?
Fe16 O50 1.963(2) . ?
Fe16 O49 2.004(2) . ?
Fe16 O40 2.012(3) . ?
Fe16 O42 2.021(3) . ?
Fe16 N16 2.357(3) . ?
C1 O5 1.260(4) . ?
C1 O4 1.267(5) . ?
C1 C2 1.523(5) . ?
C2 C5 1.496(7) . ?
C2 C4' 1.511(17) . ?
C2 C5' 1.515(18) . ?
C2 C3 1.530(8) . ?
C2 C4 1.552(8) . ?
C2 C3' 1.611(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
C5' H5'1 0.9800 . ?
C5' H5'2 0.9800 . ?
C5' H5'3 0.9800 . ?
C6 O6 1.246(5) . ?
C6 O7 1.266(5) . ?
C6 C7 1.524(5) . ?
C7 C9 1.520(6) . ?
C7 C8 1.528(7) . ?
C7 C10 1.545(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O9 1.257(4) . ?
C11 O8 1.264(4) . ?
C11 C12 1.525(5) . ?
C12 C15 1.460(7) . ?
C12 C14' 1.505(10) . ?
C12 C13 1.506(8) . ?
C12 C13' 1.552(9) . ?
C12 C14 1.558(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O10 1.245(5) . ?
C16 O11 1.269(5) . ?
C16 C17 1.537(6) . ?
C17 C20 1.481(7) . ?
C17 C19 1.491(6) . ?
C17 C18 1.563(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O13 1.258(5) . ?
C21 O12 1.265(5) . ?
C21 C22 1.532(5) . ?
C22 C23 1.514(6) . ?
C22 C25 1.517(6) . ?
C22 C24 1.532(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O15 1.256(4) . ?
C26 O14 1.264(4) . ?
C26 C27 1.528(5) . ?
C27 C30 1.522(5) . ?
C27 C29 1.533(6) . ?
C27 C28 1.534(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.495(5) . ?
C31 C32 1.509(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O16 1.436(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N1 1.488(5) . ?
C33 C34 1.512(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O17 1.421(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N1 1.493(5) . ?
C35 C36 1.497(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O18 1.427(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N2 1.493(5) . ?
C37 C38 1.500(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O19 1.437(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N2 1.481(5) . ?
C39 C40 1.530(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O20 1.432(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N2 1.487(5) . ?
C41 C42 1.530(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O21 1.417(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N3 1.494(5) . ?
C43 C44 1.497(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O22 1.449(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N3 1.481(6) . ?
C45 C46 1.497(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O23 1.418(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.447(7) . ?
C47 N3 1.498(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O24 1.468(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N13 1.475(5) . ?
C49 C50 1.511(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O25 1.422(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N13 1.461(5) . ?
C51 C52 1.510(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O26 1.418(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N13 1.470(5) . ?
C53 C54 1.518(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O27 1.416(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O31 1.255(4) . ?
C55 O32 1.256(4) . ?
C55 C56 1.529(5) . ?
C56 C59 1.523(6) . ?
C56 C57 1.525(5) . ?
C56 C58 1.542(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O33 1.250(5) . ?
C60 O34 1.271(5) . ?
C60 C61 1.532(6) . ?
C61 C62 1.483(6) . ?
C61 C63 1.500(7) . ?
C61 C64 1.513(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O35 1.259(4) . ?
C65 O36 1.269(4) . ?
C65 C66 1.529(5) . ?
C66 C67 1.518(6) . ?
C66 C68 1.528(6) . ?
C66 C69 1.531(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 O37 1.262(4) . ?
C70 O38 1.267(4) . ?
C70 C71 1.522(5) . ?
C71 C74 1.526(6) . ?
C71 C73 1.527(6) . ?
C71 C72 1.532(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 O39 1.251(4) . ?
C75 O40 1.259(4) . ?
C75 C76 1.528(5) . ?
C76 C78 1.494(6) . ?
C76 C77 1.505(6) . ?
C76 C79 1.535(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 O41 1.254(4) . ?
C80 O42 1.263(4) . ?
C80 C81 1.525(5) . ?
C81 C84 1.526(5) . ?
C81 C83 1.527(5) . ?
C81 C82 1.528(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 N14 1.495(5) . ?
C85 C86 1.505(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O43 1.427(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 N14 1.483(5) . ?
C87 C88 1.519(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 O44 1.415(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 N14 1.501(5) . ?
C89 C90 1.503(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 O45 1.419(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 N15 1.489(5) . ?
C91 C92 1.502(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O46 1.438(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 N15 1.483(5) . ?
C93 C94 1.527(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O47 1.420(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 N15 1.494(5) . ?
C95 C96 1.524(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 O48 1.422(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 N16 1.488(5) . ?
C97 C98 1.514(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O49 1.416(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 N16 1.491(5) . ?
C99 C100 1.501(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 O50 1.436(4) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 N16 1.482(5) . ?
C101 C102 1.510(5) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 O51 1.428(5) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 N17 1.471(5) . ?
C103 C104 1.508(5) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C104 O52 1.418(4) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 N17 1.468(5) . ?
C105 C106 1.516(5) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 O53 1.427(4) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 N17 1.471(5) . ?
C107 C108 1.516(5) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C108 O54 1.424(4) . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
C109 C110 1.435(8) . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10$ 0.9800 . ?
C110 O55 1.420(6) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
N4 N5 1.191(5) . ?
N5 N6 1.162(5) . ?
N7 N8 1.191(4) . ?
N8 N9 1.153(5) . ?
N10 N11 1.215(5) . ?
N11 N12 1.157(6) . ?
N18 N19 1.200(4) . ?
N19 N20 1.155(5) . ?
N21 N22 1.184(4) . ?
N22 N23 1.152(5) . ?
N24 N25 1.202(4) . ?
N25 N26 1.154(5) . ?
O18 H18 0.8401 . ?
O21 H21 0.8400 . ?
O24 H24 0.8999 . ?
O45 H45 0.8400 . ?
O48 H48 0.8400 . ?
O51 H51 0.8400 . ?
O55 H55 0.8400 . ?

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
O25 Fe1 O27 104.43(11) . . ?
O25 Fe1 O26 115.68(11) . . ?
O27 Fe1 O26 113.94(11) . . ?
O25 Fe1 O3 92.07(10) . . ?
O27 Fe1 O3 152.90(10) . . ?
O26 Fe1 O3 76.16(10) . . ?
O25 Fe1 O1 148.31(10) . . ?
O27 Fe1 O1 77.40(10) . . ?
O26 Fe1 O1 90.98(10) . . ?
O3 Fe1 O1 77.35(9) . . ?
O25 Fe1 O2 74.06(9) . . ?
O27 Fe1 O2 87.78(10) . . ?
O26 Fe1 O2 150.88(10) . . ?
O3 Fe1 O2 76.11(9) . . ?
O1 Fe1 O2 74.42(9) . . ?
O25 Fe1 Fe2 105.48(7) . . ?
O27 Fe1 Fe2 109.12(8) . . ?
O26 Fe1 Fe2 107.75(8) . . ?
O3 Fe1 Fe2 44.75(7) . . ?
O1 Fe1 Fe2 46.89(7) . . ?
O2 Fe1 Fe2 44.27(6) . . ?
O23 Fe2 O17 94.27(11) . . ?
O23 Fe2 O20 98.73(11) . . ?
O17 Fe2 O20 99.29(11) . . ?
O23 Fe2 O2 156.86(10) . . ?
O17 Fe2 O2 79.84(10) . . ?
O20 Fe2 O2 104.28(10) . . ?
O23 Fe2 O3 102.48(10) . . ?
O17 Fe2 O3 163.23(10) . . ?
O20 Fe2 O3 79.25(10) . . ?
O2 Fe2 O3 84.32(10) . . ?
O23 Fe2 O1 78.17(10) . . ?
O17 Fe2 O1 102.35(10) . . ?
O20 Fe2 O1 158.30(10) . . ?
O2 Fe2 O1 81.26(9) . . ?
O3 Fe2 O1 80.48(9) . . ?
O23 Fe2 Fe1 117.41(8) . . ?
O17 Fe2 Fe1 123.07(8) . . ?
O20 Fe2 Fe1 118.81(7) . . ?
O2 Fe2 Fe1 52.14(7) . . ?
O3 Fe2 Fe1 47.32(7) . . ?
O1 Fe2 Fe1 48.39(7) . . ?
O23 Fe2 Fe4 125.80(8) . . ?
O17 Fe2 Fe4 41.16(7) . . ?
O20 Fe2 Fe4 114.42(8) . . ?
O2 Fe2 Fe4 40.35(7) . . ?
O3 Fe2 Fe4 124.18(7) . . ?
O1 Fe2 Fe4 83.59(7) . . ?
Fe1 Fe2 Fe4 83.29(2) . . ?
O27 Fe3 O16 95.53(11) . . ?
O27 Fe3 O1 82.06(10) . . ?
O16 Fe3 O1 92.93(10) . . ?
O27 Fe3 O15 175.53(10) . . ?
O16 Fe3 O15 88.11(10) . . ?
O1 Fe3 O15 100.38(10) . . ?
O27 Fe3 N4 91.50(12) . . ?
O16 Fe3 N4 91.69(12) . . ?
O1 Fe3 N4 172.41(12) . . ?
O15 Fe3 N4 85.78(12) . . ?
O27 Fe3 O13 90.36(10) . . ?
O16 Fe3 O13 173.55(10) . . ?
O1 Fe3 O13 90.49(10) . . ?
O15 Fe3 O13 85.89(10) . . ?
N4 Fe3 O13 85.50(12) . . ?
O2 Fe4 O16 99.80(10) . . ?
O2 Fe4 O17 81.35(10) . . ?
O16 Fe4 O17 96.68(11) . . ?
O2 Fe4 O4 101.43(10) . . ?
O16 Fe4 O4 89.31(11) . . ?
O17 Fe4 O4 172.91(11) . . ?
O2 Fe4 O6 101.13(10) . . ?
O16 Fe4 O6 159.03(10) . . ?
O17 Fe4 O6 87.79(11) . . ?
O4 Fe4 O6 85.28(11) . . ?
O2 Fe4 N1 160.10(11) . . ?
O16 Fe4 N1 79.07(10) . . ?
O17 Fe4 N1 79.07(11) . . ?
O4 Fe4 N1 98.43(11) . . ?
O6 Fe4 N1 81.71(10) . . ?
O2 Fe4 Fe2 43.07(7) . . ?
O16 Fe4 Fe2 91.61(7) . . ?
O17 Fe4 Fe2 39.99(7) . . ?
O4 Fe4 Fe2 144.02(8) . . ?
O6 Fe4 Fe2 104.61(8) . . ?
N1 Fe4 Fe2 117.05(8) . . ?
O2 Fe5 O19 93.51(10) . . ?
O2 Fe5 O25 81.19(10) . . ?
O19 Fe5 O25 88.62(10) . . ?
O2 Fe5 N7 172.61(12) . . ?
O19 Fe5 N7 91.07(11) . . ?
O25 Fe5 N7 93.13(12) . . ?
O2 Fe5 O7 96.65(10) . . ?
O19 Fe5 O7 89.22(11) . . ?
O25 Fe5 O7 176.85(11) . . ?
N7 Fe5 O7 89.21(12) . . ?
O2 Fe5 O5 90.83(10) . . ?
O19 Fe5 O5 175.66(10) . . ?
O25 Fe5 O5 92.13(11) . . ?
N7 Fe5 O5 84.62(12) . . ?
O7 Fe5 O5 90.19(11) . . ?
O3 Fe6 O19 101.32(10) . . ?
O3 Fe6 O20 80.86(10) . . ?
O19 Fe6 O20 94.19(11) . . ?
O3 Fe6 O8 100.51(10) . . ?
O19 Fe6 O8 88.88(10) . . ?
O20 Fe6 O8 176.33(11) . . ?
O3 Fe6 O10 99.44(11) . . ?
O19 Fe6 O10 159.20(10) . . ?
O20 Fe6 O10 90.22(11) . . ?
O8 Fe6 O10 86.20(11) . . ?
O3 Fe6 N2 161.01(11) . . ?
O19 Fe6 N2 78.50(11) . . ?
O20 Fe6 N2 80.22(11) . . ?
O8 Fe6 N2 98.47(11) . . ?
O10 Fe6 N2 82.26(11) . . ?
O26 Fe7 O22 91.09(12) . . ?
O26 Fe7 O3 79.18(10) . . ?
O22 Fe7 O3 100.68(11) . . ?
O26 Fe7 O11 174.55(12) . . ?
O22 Fe7 O11 86.12(12) . . ?
O3 Fe7 O11 96.72(11) . . ?
O26 Fe7 N10 95.69(14) . . ?
O22 Fe7 N10 89.83(13) . . ?
O3 Fe7 N10 168.33(13) . . ?
O11 Fe7 N10 88.99(15) . . ?
O26 Fe7 O9 93.22(11) . . ?
O22 Fe7 O9 170.16(11) . . ?
O3 Fe7 O9 88.83(10) . . ?
O11 Fe7 O9 90.26(12) . . ?
N10 Fe7 O9 80.95(12) . . ?
O1 Fe8 O22 98.99(11) . . ?
O1 Fe8 O23 81.75(10) . . ?
O22 Fe8 O23 94.02(11) . . ?
O1 Fe8 O12 100.63(11) . . ?
O22 Fe8 O12 89.54(11) . . ?
O23 Fe8 O12 175.38(11) . . ?
O1 Fe8 O14 100.42(10) . . ?
O22 Fe8 O14 160.54(11) . . ?
O23 Fe8 O14 90.18(11) . . ?
O12 Fe8 O14 85.50(11) . . ?
O1 Fe8 N3 158.83(12) . . ?
O22 Fe8 N3 80.78(12) . . ?
O23 Fe8 N3 77.17(12) . . ?
O12 Fe8 N3 100.54(12) . . ?
O14 Fe8 N3 81.65(11) . . ?
O44 Fe9 O47 93.72(10) . . ?
O44 Fe9 O49 98.96(10) . . ?
O47 Fe9 O49 96.38(10) . . ?
O44 Fe9 O29 103.02(10) . . ?
O47 Fe9 O29 80.29(10) . . ?
O49 Fe9 O29 157.92(10) . . ?
O44 Fe9 O30 161.03(10) . . ?
O47 Fe9 O30 105.21(10) . . ?
O49 Fe9 O30 77.95(10) . . ?
O29 Fe9 O30 81.87(9) . . ?
O44 Fe9 O28 80.76(10) . . ?
O47 Fe9 O28 160.88(10) . . ?
O49 Fe9 O28 102.55(10) . . ?
O29 Fe9 O28 83.14(9) . . ?
O30 Fe9 O28 81.67(9) . . ?
O44 Fe9 Fe10 121.73(7) . . ?
O47 Fe9 Fe10 122.75(7) . . ?
O49 Fe9 Fe10 117.47(8) . . ?
O29 Fe9 Fe10 50.85(7) . . ?
O30 Fe9 Fe10 47.92(7) . . ?
O28 Fe9 Fe10 49.43(7) . . ?
O44 Fe9 Fe12 41.80(7) . . ?
O47 Fe9 Fe12 127.45(8) . . ?
O49 Fe9 Fe12 113.64(7) . . ?
O29 Fe9 Fe12 84.73(7) . . ?
O30 Fe9 Fe12 122.08(7) . . ?
O28 Fe9 Fe12 40.77(7) . . ?
Fe10 Fe9 Fe12 80.998(19) . . ?
O44 Fe9 Fe14 108.61(8) . . ?
O47 Fe9 Fe14 41.18(7) . . ?
O49 Fe9 Fe14 128.88(8) . . ?
O29 Fe9 Fe14 40.32(7) . . ?
O30 Fe9 Fe14 87.11(7) . . ?
O28 Fe9 Fe14 123.42(7) . . ?
Fe10 Fe9 Fe14 83.07(2) . . ?
Fe12 Fe9 Fe14 115.67(2) . . ?
O54 Fe10 O52 110.86(11) . . ?
O54 Fe10 O53 108.39(11) . . ?
O52 Fe10 O53 113.15(10) . . ?
O54 Fe10 O30 151.38(10) . . ?
O52 Fe10 O30 91.29(10) . . ?
O53 Fe10 O30 77.12(10) . . ?
O54 Fe10 O28 90.72(10) . . ?
O52 Fe10 O28 75.92(9) . . ?
O53 Fe10 O28 152.63(10) . . ?
O30 Fe10 O28 76.90(9) . . ?
O54 Fe10 O29 76.26(9) . . ?
O52 Fe10 O29 150.89(10) . . ?
O53 Fe10 O29 89.58(10) . . ?
O30 Fe10 O29 75.71(9) . . ?
O28 Fe10 O29 75.80(9) . . ?
O54 Fe10 Fe9 108.10(8) . . ?
O52 Fe10 Fe9 107.90(7) . . ?
O53 Fe10 Fe9 108.31(7) . . ?
O30 Fe10 Fe9 45.61(6) . . ?
O28 Fe10 Fe9 45.54(6) . . ?
O29 Fe10 Fe9 45.04(6) . . ?
O52 Fe11 O50 89.45(10) . . ?
O52 Fe11 O28 79.55(10) . . ?
O50 Fe11 O28 92.29(10) . . ?
O52 Fe11 N18 92.63(11) . . ?
O50 Fe11 N18 92.44(11) . . ?
O28 Fe11 N18 170.82(11) . . ?
O52 Fe11 O31 176.76(11) . . ?
O50 Fe11 O31 87.68(10) . . ?
O28 Fe11 O31 99.05(10) . . ?
N18 Fe11 O31 89.00(12) . . ?
O52 Fe11 O33 93.87(10) . . ?
O50 Fe11 O33 176.11(10) . . ?
O28 Fe11 O33 90.31(10) . . ?
N18 Fe11 O33 85.40(11) . . ?
O31 Fe11 O33 89.05(11) . . ?
O28 Fe12 O34 102.44(10) . . ?
O28 Fe12 O43 99.97(10) . . ?
O34 Fe12 O43 90.89(11) . . ?
O28 Fe12 O44 82.86(10) . . ?
O34 Fe12 O44 171.11(11) . . ?
O43 Fe12 O44 95.23(10) . . ?
O28 Fe12 O32 97.94(10) . . ?
O34 Fe12 O32 86.90(11) . . ?
O43 Fe12 O32 162.01(10) . . ?
O44 Fe12 O32 85.29(10) . . ?
O28 Fe12 N14 162.50(11) . . ?
O34 Fe12 N14 95.05(11) . . ?
O43 Fe12 N14 79.28(11) . . ?
O44 Fe12 N14 79.81(11) . . ?
O32 Fe12 N14 83.13(11) . . ?
O28 Fe12 Fe9 44.22(7) . . ?
O34 Fe12 Fe9 146.16(8) . . ?
O43 Fe12 Fe9 90.25(7) . . ?
O44 Fe12 Fe9 40.52(7) . . ?
O32 Fe12 Fe9 101.48(8) . . ?
N14 Fe12 Fe9 118.35(8) . . ?
O54 Fe13 O43 91.92(10) . . ?
O54 Fe13 O29 82.15(10) . . ?
O43 Fe13 O29 91.68(10) . . ?
O54 Fe13 O35 178.55(11) . . ?
O43 Fe13 O35 89.03(11) . . ?
O29 Fe13 O35 98.92(10) . . ?
O54 Fe13 N21 89.70(12) . . ?
O43 Fe13 N21 92.46(12) . . ?
O29 Fe13 N21 170.97(12) . . ?
O35 Fe13 N21 89.17(12) . . ?
O54 Fe13 O37 93.14(10) . . ?
O43 Fe13 O37 174.80(11) . . ?
O29 Fe13 O37 90.19(10) . . ?
O35 Fe13 O37 85.88(10) . . ?
N21 Fe13 O37 86.38(12) . . ?
O29 Fe14 O47 82.58(10) . . ?
O29 Fe14 O38 102.25(10) . . ?
O47 Fe14 O38 172.38(11) . . ?
O29 Fe14 O46 97.19(10) . . ?
O47 Fe14 O46 96.42(10) . . ?
O38 Fe14 O46 88.87(11) . . ?
O29 Fe14 O36 101.03(10) . . ?
O47 Fe14 O36 89.40(10) . . ?
O38 Fe14 O36 83.91(11) . . ?
O46 Fe14 O36 161.45(10) . . ?
O29 Fe14 N15 159.53(11) . . ?
O47 Fe14 N15 77.55(10) . . ?
O38 Fe14 N15 98.03(11) . . ?
O46 Fe14 N15 80.38(11) . . ?
O36 Fe14 N15 83.73(11) . . ?
O29 Fe14 Fe9 43.51(7) . . ?
O47 Fe14 Fe9 40.33(7) . . ?
O38 Fe14 Fe9 145.43(8) . . ?
O46 Fe14 Fe9 91.08(7) . . ?
O36 Fe14 Fe9 104.54(8) . . ?
N15 Fe14 Fe9 116.04(8) . . ?
O53 Fe15 O46 93.40(10) . . ?
O53 Fe15 O30 80.85(10) . . ?
O46 Fe15 O30 97.49(10) . . ?
O53 Fe15 O39 176.18(11) . . ?
O46 Fe15 O39 88.28(11) . . ?
O30 Fe15 O39 95.54(10) . . ?
O53 Fe15 O41 92.48(11) . . ?
O46 Fe15 O41 170.30(11) . . ?
O30 Fe15 O41 91.06(10) . . ?
O39 Fe15 O41 86.33(12) . . ?
O53 Fe15 N24 93.20(12) . . ?
O46 Fe15 N24 88.91(12) . . ?
O30 Fe15 N24 171.48(12) . . ?
O39 Fe15 N24 90.26(12) . . ?
O41 Fe15 N24 83.06(12) . . ?
O30 Fe16 O50 103.54(10) . . ?
O30 Fe16 O49 79.72(10) . . ?
O50 Fe16 O49 94.34(10) . . ?
O30 Fe16 O40 101.80(10) . . ?
O50 Fe16 O40 154.52(11) . . ?
O49 Fe16 O40 92.75(11) . . ?
O30 Fe16 O42 98.37(10) . . ?
O50 Fe16 O42 88.47(11) . . ?
O49 Fe16 O42 176.90(11) . . ?
O40 Fe16 O42 85.23(11) . . ?
O30 Fe16 N16 157.62(11) . . ?
O50 Fe16 N16 77.44(10) . . ?
O49 Fe16 N16 77.91(10) . . ?
O40 Fe16 N16 80.19(10) . . ?
O42 Fe16 N16 104.01(11) . . ?
O5 C1 O4 124.4(4) . . ?
O5 C1 C2 119.0(3) . . ?
O4 C1 C2 116.6(3) . . ?
C5 C2 C4' 133.9(7) . . ?
C5 C2 C5' 48.6(8) . . ?
C4' C2 C5' 113.3(11) . . ?
C5 C2 C1 111.1(4) . . ?
C4' C2 C1 115.0(7) . . ?
C5' C2 C1 108.7(7) . . ?
C5 C2 C3 111.1(5) . . ?
C4' C2 C3 53.3(8) . . ?
C5' C2 C3 142.2(8) . . ?
C1 C2 C3 108.6(4) . . ?
C5 C2 C4 109.9(5) . . ?
C4' C2 C4 57.5(8) . . ?
C5' C2 C4 64.0(8) . . ?
C1 C2 C4 105.7(4) . . ?
C3 C2 C4 110.3(5) . . ?
C5 C2 C3' 59.3(7) . . ?
C4' C2 C3' 105.7(10) . . ?
C5' C2 C3' 106.6(10) . . ?
C1 C2 C3' 106.9(7) . . ?
C3 C2 C3' 56.5(7) . . ?
C4 C2 C3' 147.3(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3' H3'1 109.5 . . ?
C2 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2 C4' H4'1 109.5 . . ?
C2 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C2 C5' H5'1 109.5 . . ?
C2 C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
C2 C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
O6 C6 O7 124.4(4) . . ?
O6 C6 C7 118.5(4) . . ?
O7 C6 C7 117.1(4) . . ?
C9 C7 C6 110.1(3) . . ?
C9 C7 C8 109.3(4) . . ?
C6 C7 C8 110.9(4) . . ?
C9 C7 C10 110.1(4) . . ?
C6 C7 C10 105.0(4) . . ?
C8 C7 C10 111.3(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O9 C11 O8 124.1(3) . . ?
O9 C11 C12 117.5(3) . . ?
O8 C11 C12 118.4(3) . . ?
C15 C12 C14' 129.2(7) . . ?
C15 C12 C13 122.8(6) . . ?
C14' C12 C13 70.0(7) . . ?
C15 C12 C11 111.2(4) . . ?
C14' C12 C11 106.1(5) . . ?
C13 C12 C11 111.4(4) . . ?
C15 C12 C13' 92.6(7) . . ?
C14' C12 C13' 107.6(7) . . ?
C13 C12 C13' 38.4(5) . . ?
C11 C12 C13' 107.9(4) . . ?
C15 C12 C14 94.6(7) . . ?
C14' C12 C14 41.5(6) . . ?
C13 C12 C14 108.3(6) . . ?
C11 C12 C14 106.0(4) . . ?
C13' C12 C14 139.9(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C16 O11 124.4(4) . . ?
O10 C16 C17 117.8(4) . . ?
O11 C16 C17 117.8(4) . . ?
C20 C17 C19 113.7(5) . . ?
C20 C17 C16 112.4(4) . . ?
C19 C17 C16 107.6(4) . . ?
C20 C17 C18 108.4(5) . . ?
C19 C17 C18 105.7(5) . . ?
C16 C17 C18 108.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O13 C21 O12 124.9(4) . . ?
O13 C21 C22 118.1(4) . . ?
O12 C21 C22 117.1(3) . . ?
C23 C22 C25 110.3(4) . . ?
C23 C22 C21 109.2(3) . . ?
C25 C22 C21 111.0(3) . . ?
C23 C22 C24 109.7(4) . . ?
C25 C22 C24 109.4(4) . . ?
C21 C22 C24 107.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O15 C26 O14 124.0(3) . . ?
O15 C26 C27 118.7(3) . . ?
O14 C26 C27 117.3(3) . . ?
C30 C27 C26 111.6(3) . . ?
C30 C27 C29 110.5(4) . . ?
C26 C27 C29 109.6(3) . . ?
C30 C27 C28 108.6(3) . . ?
C26 C27 C28 106.1(3) . . ?
C29 C27 C28 110.3(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 110.0(3) . . ?
N1 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N1 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O16 C32 C31 107.5(3) . . ?
O16 C32 H32A 110.2 . . ?
C31 C32 H32A 110.2 . . ?
O16 C32 H32B 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
N1 C33 C34 111.3(3) . . ?
N1 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
N1 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O17 C34 C33 107.0(3) . . ?
O17 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
O17 C34 H34B 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
N1 C35 C36 117.0(3) . . ?
N1 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
N1 C35 H35B 108.0 . . ?
C36 C35 H35B 108.0 . . ?
H35A C35 H35B 107.3 . . ?
O18 C36 C35 109.0(3) . . ?
O18 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O18 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
N2 C37 C38 108.4(3) . . ?
N2 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
N2 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O19 C38 C37 107.6(3) . . ?
O19 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
O19 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
N2 C39 C40 109.9(3) . . ?
N2 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
N2 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O20 C40 C39 107.7(3) . . ?
O20 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O20 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
N2 C41 C42 116.7(3) . . ?
N2 C41 H41A 108.1 . . ?
C42 C41 H41A 108.1 . . ?
N2 C41 H41B 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
O21 C42 C41 112.7(3) . . ?
O21 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
O21 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
N3 C43 C44 110.0(4) . . ?
N3 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
N3 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O22 C44 C43 109.3(4) . . ?
O22 C44 H44A 109.8 . . ?
C43 C44 H44A 109.8 . . ?
O22 C44 H44B 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
N3 C45 C46 110.9(3) . . ?
N3 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
O23 C46 C45 107.2(3) . . ?
O23 C46 H46A 110.3 . . ?
C45 C46 H46A 110.3 . . ?
O23 C46 H46B 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
C48 C47 N3 117.1(4) . . ?
C48 C47 H47A 108.0 . . ?
N3 C47 H47A 108.0 . . ?
C48 C47 H47B 108.0 . . ?
N3 C47 H47B 108.0 . . ?
H47A C47 H47B 107.3 . . ?
C47 C48 O24 109.1(4) . . ?
C47 C48 H48A 109.9 . . ?
O24 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
O24 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
N13 C49 C50 107.3(3) . . ?
N13 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
N13 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
O25 C50 C49 106.7(3) . . ?
O25 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
O25 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
N13 C51 C52 108.8(3) . . ?
N13 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
N13 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O26 C52 C51 106.9(3) . . ?
O26 C52 H52A 110.3 . . ?
C51 C52 H52A 110.3 . . ?
O26 C52 H52B 110.3 . . ?
C51 C52 H52B 110.3 . . ?
H52A C52 H52B 108.6 . . ?
N13 C53 C54 108.3(3) . . ?
N13 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
N13 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O27 C54 C53 108.4(3) . . ?
O27 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
O27 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
O31 C55 O32 124.3(3) . . ?
O31 C55 C56 118.8(3) . . ?
O32 C55 C56 116.8(3) . . ?
C59 C56 C57 109.0(3) . . ?
C59 C56 C55 111.1(3) . . ?
C57 C56 C55 111.4(3) . . ?
C59 C56 C58 110.3(4) . . ?
C57 C56 C58 109.6(3) . . ?
C55 C56 C58 105.5(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O33 C60 O34 124.1(4) . . ?
O33 C60 C61 119.5(4) . . ?
O34 C60 C61 116.4(4) . . ?
C62 C61 C63 112.0(5) . . ?
C62 C61 C64 109.6(5) . . ?
C63 C61 C64 108.3(5) . . ?
C62 C61 C60 110.7(4) . . ?
C63 C61 C60 106.6(4) . . ?
C64 C61 C60 109.5(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O35 C65 O36 124.4(3) . . ?
O35 C65 C66 118.1(3) . . ?
O36 C65 C66 117.5(3) . . ?
C67 C66 C68 110.5(4) . . ?
C67 C66 C65 109.0(3) . . ?
C68 C66 C65 110.4(3) . . ?
C67 C66 C69 108.6(4) . . ?
C68 C66 C69 109.3(4) . . ?
C65 C66 C69 109.0(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O37 C70 O38 124.3(3) . . ?
O37 C70 C71 118.4(3) . . ?
O38 C70 C71 117.3(3) . . ?
C70 C71 C74 110.4(3) . . ?
C70 C71 C73 109.7(3) . . ?
C74 C71 C73 110.0(4) . . ?
C70 C71 C72 106.2(3) . . ?
C74 C71 C72 110.1(3) . . ?
C73 C71 C72 110.3(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O39 C75 O40 124.7(3) . . ?
O39 C75 C76 118.4(3) . . ?
O40 C75 C76 117.0(3) . . ?
C78 C76 C77 113.2(4) . . ?
C78 C76 C75 110.4(3) . . ?
C77 C76 C75 106.8(3) . . ?
C78 C76 C79 108.5(4) . . ?
C77 C76 C79 109.0(5) . . ?
C75 C76 C79 108.8(4) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O41 C80 O42 124.2(3) . . ?
O41 C80 C81 117.1(3) . . ?
O42 C80 C81 118.6(3) . . ?
C80 C81 C84 110.0(3) . . ?
C80 C81 C83 110.9(3) . . ?
C84 C81 C83 110.0(3) . . ?
C80 C81 C82 106.4(3) . . ?
C84 C81 C82 110.1(3) . . ?
C83 C81 C82 109.4(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N14 C85 C86 108.9(3) . . ?
N14 C85 H85A 109.9 . . ?
C86 C85 H85A 109.9 . . ?
N14 C85 H85B 109.9 . . ?
C86 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
O43 C86 C85 108.3(3) . . ?
O43 C86 H86A 110.0 . . ?
C85 C86 H86A 110.0 . . ?
O43 C86 H86B 110.0 . . ?
C85 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
N14 C87 C88 109.7(3) . . ?
N14 C87 H87A 109.7 . . ?
C88 C87 H87A 109.7 . . ?
N14 C87 H87B 109.7 . . ?
C88 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
O44 C88 C87 107.9(3) . . ?
O44 C88 H88A 110.1 . . ?
C87 C88 H88A 110.1 . . ?
O44 C88 H88B 110.1 . . ?
C87 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
N14 C89 C90 116.9(3) . . ?
N14 C89 H89A 108.1 . . ?
C90 C89 H89A 108.1 . . ?
N14 C89 H89B 108.1 . . ?
C90 C89 H89B 108.1 . . ?
H89A C89 H89B 107.3 . . ?
O45 C90 C89 109.7(3) . . ?
O45 C90 H90A 109.7 . . ?
C89 C90 H90A 109.7 . . ?
O45 C90 H90B 109.7 . . ?
C89 C90 H90B 109.7 . . ?
H90A C90 H90B 108.2 . . ?
N15 C91 C92 108.5(3) . . ?
N15 C91 H91A 110.0 . . ?
C92 C91 H91A 110.0 . . ?
N15 C91 H91B 110.0 . . ?
C92 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
O46 C92 C91 107.2(3) . . ?
O46 C92 H92A 110.3 . . ?
C91 C92 H92A 110.3 . . ?
O46 C92 H92B 110.3 . . ?
C91 C92 H92B 110.3 . . ?
H92A C92 H92B 108.5 . . ?
N15 C93 C94 110.1(3) . . ?
N15 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
N15 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.2 . . ?
O47 C94 C93 108.0(3) . . ?
O47 C94 H94A 110.1 . . ?
C93 C94 H94A 110.1 . . ?
O47 C94 H94B 110.1 . . ?
C93 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?
N15 C95 C96 117.0(3) . . ?
N15 C95 H95A 108.1 . . ?
C96 C95 H95A 108.1 . . ?
N15 C95 H95B 108.1 . . ?
C96 C95 H95B 108.1 . . ?
H95A C95 H95B 107.3 . . ?
O48 C96 C95 113.3(3) . . ?
O48 C96 H96A 108.9 . . ?
C95 C96 H96A 108.9 . . ?
O48 C96 H96B 108.9 . . ?
C95 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
N16 C97 C98 111.3(3) . . ?
N16 C97 H97A 109.4 . . ?
C98 C97 H97A 109.4 . . ?
N16 C97 H97B 109.4 . . ?
C98 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
O49 C98 C97 107.3(3) . . ?
O49 C98 H98A 110.3 . . ?
C97 C98 H98A 110.3 . . ?
O49 C98 H98B 110.3 . . ?
C97 C98 H98B 110.3 . . ?
H98A C98 H98B 108.5 . . ?
N16 C99 C100 110.0(3) . . ?
N16 C99 H99A 109.7 . . ?
C100 C99 H99A 109.7 . . ?
N16 C99 H99B 109.7 . . ?
C100 C99 H99B 109.7 . . ?
H99A C99 H99B 108.2 . . ?
O50 C100 C99 107.4(3) . . ?
O50 C100 H10D 110.2 . . ?
C99 C100 H10D 110.2 . . ?
O50 C100 H10E 110.2 . . ?
C99 C100 H10E 110.2 . . ?
H10D C100 H10E 108.5 . . ?
N16 C101 C102 114.2(3) . . ?
N16 C101 H10F 108.7 . . ?
C102 C101 H10F 108.7 . . ?
N16 C101 H10G 108.7 . . ?
C102 C101 H10G 108.7 . . ?
H10F C101 H10G 107.6 . . ?
O51 C102 C101 105.5(3) . . ?
O51 C102 H10H 110.6 . . ?
C101 C102 H10H 110.6 . . ?
O51 C102 H10I 110.6 . . ?
C101 C102 H10I 110.6 . . ?
H10H C102 H10I 108.8 . . ?
N17 C103 C104 107.1(3) . . ?
N17 C103 H10J 110.3 . . ?
C104 C103 H10J 110.3 . . ?
N17 C103 H10K 110.3 . . ?
C104 C103 H10K 110.3 . . ?
H10J C103 H10K 108.6 . . ?
O52 C104 C103 107.8(3) . . ?
O52 C104 H10L 110.1 . . ?
C103 C104 H10L 110.1 . . ?
O52 C104 H10M 110.1 . . ?
C103 C104 H10M 110.1 . . ?
H10L C104 H10M 108.5 . . ?
N17 C105 C106 108.5(3) . . ?
N17 C105 H10N 110.0 . . ?
C106 C105 H10N 110.0 . . ?
N17 C105 H10O 110.0 . . ?
C106 C105 H10O 110.0 . . ?
H10N C105 H10O 108.4 . . ?
O53 C106 C105 107.5(3) . . ?
O53 C106 H10P 110.2 . . ?
C105 C106 H10P 110.2 . . ?
O53 C106 H10Q 110.2 . . ?
C105 C106 H10Q 110.2 . . ?
H10P C106 H10Q 108.5 . . ?
N17 C107 C108 108.4(3) . . ?
N17 C107 H10R 110.0 . . ?
C108 C107 H10R 110.0 . . ?
N17 C107 H10S 110.0 . . ?
C108 C107 H10S 110.0 . . ?
H10R C107 H10S 108.4 . . ?
O54 C108 C107 107.5(3) . . ?
O54 C108 H10T 110.2 . . ?
C107 C108 H10T 110.2 . . ?
O54 C108 H10U 110.2 . . ?
C107 C108 H10U 110.2 . . ?
H10T C108 H10U 108.5 . . ?
C110 C109 H10V 109.5 . . ?
C110 C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
C110 C109 H10$ 109.5 . . ?
H10V C109 H10$ 109.5 . . ?
H10W C109 H10$ 109.5 . . ?
O55 C110 C109 108.7(5) . . ?
O55 C110 H11A 110.0 . . ?
C109 C110 H11A 110.0 . . ?
O55 C110 H11B 110.0 . . ?
C109 C110 H11B 110.0 . . ?
H11A C110 H11B 108.3 . . ?
C33 N1 C35 107.4(3) . . ?
C33 N1 C31 111.1(3) . . ?
C35 N1 C31 112.5(3) . . ?
C33 N1 Fe4 102.6(2) . . ?
C35 N1 Fe4 117.4(2) . . ?
C31 N1 Fe4 105.4(2) . . ?
C39 N2 C41 114.1(3) . . ?
C39 N2 C37 110.6(3) . . ?
C41 N2 C37 109.9(3) . . ?
C39 N2 Fe6 103.2(2) . . ?
C41 N2 Fe6 111.7(2) . . ?
C37 N2 Fe6 107.0(2) . . ?
C45 N3 C43 111.3(3) . . ?
C45 N3 C47 106.0(3) . . ?
C43 N3 C47 112.6(3) . . ?
C45 N3 Fe8 103.8(2) . . ?
C43 N3 Fe8 104.5(3) . . ?
C47 N3 Fe8 118.4(3) . . ?
N5 N4 Fe3 121.4(3) . . ?
N6 N5 N4 179.0(5) . . ?
N8 N7 Fe5 132.4(3) . . ?
N9 N8 N7 176.7(4) . . ?
N11 N10 Fe7 116.3(3) . . ?
N12 N11 N10 178.6(5) . . ?
C51 N13 C53 114.1(3) . . ?
C51 N13 C49 113.0(3) . . ?
C53 N13 C49 113.5(4) . . ?
C87 N14 C85 111.4(3) . . ?
C87 N14 C89 113.7(3) . . ?
C85 N14 C89 110.4(3) . . ?
C87 N14 Fe12 103.7(2) . . ?
C85 N14 Fe12 106.7(2) . . ?
C89 N14 Fe12 110.6(2) . . ?
C93 N15 C91 111.5(3) . . ?
C93 N15 C95 112.5(3) . . ?
C91 N15 C95 112.2(3) . . ?
C93 N15 Fe14 104.4(2) . . ?
C91 N15 Fe14 104.4(2) . . ?
C95 N15 Fe14 111.1(2) . . ?
C101 N16 C97 107.5(3) . . ?
C101 N16 C99 110.7(3) . . ?
C97 N16 C99 110.7(3) . . ?
C101 N16 Fe16 120.0(2) . . ?
C97 N16 Fe16 102.5(2) . . ?
C99 N16 Fe16 105.0(2) . . ?
C105 N17 C103 114.3(3) . . ?
C105 N17 C107 113.9(3) . . ?
C103 N17 C107 113.8(3) . . ?
N19 N18 Fe11 129.8(3) . . ?
N20 N19 N18 177.0(4) . . ?
N22 N21 Fe13 129.2(3) . . ?
N23 N22 N21 178.2(4) . . ?
N25 N24 Fe15 121.4(3) . . ?
N26 N25 N24 177.9(4) . . ?
Fe8 O1 Fe3 112.76(12) . . ?
Fe8 O1 Fe2 96.64(11) . . ?
Fe3 O1 Fe2 134.52(12) . . ?
Fe8 O1 Fe1 135.58(12) . . ?
Fe3 O1 Fe1 96.05(10) . . ?
Fe2 O1 Fe1 84.72(9) . . ?
Fe4 O2 Fe5 114.66(12) . . ?
Fe4 O2 Fe2 96.58(10) . . ?
Fe5 O2 Fe2 134.31(13) . . ?
Fe4 O2 Fe1 133.66(12) . . ?
Fe5 O2 Fe1 96.08(10) . . ?
Fe2 O2 Fe1 83.59(9) . . ?
Fe6 O3 Fe7 115.44(12) . . ?
Fe6 O3 Fe2 96.39(11) . . ?
Fe7 O3 Fe2 128.79(12) . . ?
Fe6 O3 Fe1 130.72(12) . . ?
Fe7 O3 Fe1 98.39(10) . . ?
Fe2 O3 Fe1 87.93(9) . . ?
C1 O4 Fe4 129.6(2) . . ?
C1 O5 Fe5 132.1(3) . . ?
C6 O6 Fe4 128.1(3) . . ?
C6 O7 Fe5 137.3(3) . . ?
C11 O8 Fe6 124.7(2) . . ?
C11 O9 Fe7 142.9(3) . . ?
C16 O10 Fe6 134.2(3) . . ?
C16 O11 Fe7 130.9(3) . . ?
C21 O12 Fe8 129.4(2) . . ?
C21 O13 Fe3 127.9(3) . . ?
C26 O14 Fe8 125.5(2) . . ?
C26 O15 Fe3 134.4(2) . . ?
C32 O16 Fe3 119.4(2) . . ?
C32 O16 Fe4 113.0(2) . . ?
Fe3 O16 Fe4 127.58(12) . . ?
C34 O17 Fe2 133.4(2) . . ?
C34 O17 Fe4 119.3(2) . . ?
Fe2 O17 Fe4 98.85(11) . . ?
C36 O18 H18 109.5 . . ?
C38 O19 Fe5 119.4(2) . . ?
C38 O19 Fe6 111.8(2) . . ?
Fe5 O19 Fe6 128.62(12) . . ?
C40 O20 Fe2 135.0(2) . . ?
C40 O20 Fe6 117.1(2) . . ?
Fe2 O20 Fe6 98.63(11) . . ?
C42 O21 H21 109.5 . . ?
C44 O22 Fe8 111.4(2) . . ?
C44 O22 Fe7 121.4(2) . . ?
Fe8 O22 Fe7 125.44(14) . . ?
C46 O23 Fe2 134.0(2) . . ?
C46 O23 Fe8 121.8(2) . . ?
Fe2 O23 Fe8 101.95(12) . . ?
C48 O24 H24 108.5 . . ?
C50 O25 Fe1 120.8(2) . . ?
C50 O25 Fe5 130.5(2) . . ?
Fe1 O25 Fe5 108.67(11) . . ?
C52 O26 Fe1 124.0(3) . . ?
C52 O26 Fe7 129.8(3) . . ?
Fe1 O26 Fe7 105.81(12) . . ?
C54 O27 Fe1 122.7(2) . . ?
C54 O27 Fe3 130.5(2) . . ?
Fe1 O27 Fe3 104.39(11) . . ?
Fe12 O28 Fe11 113.65(11) . . ?
Fe12 O28 Fe9 95.01(10) . . ?
Fe11 O28 Fe9 136.01(12) . . ?
Fe12 O28 Fe10 132.84(12) . . ?
Fe11 O28 Fe10 97.21(10) . . ?
Fe9 O28 Fe10 85.03(9) . . ?
Fe14 O29 Fe13 113.45(12) . . ?
Fe14 O29 Fe9 96.18(10) . . ?
Fe13 O29 Fe9 135.75(13) . . ?
Fe14 O29 Fe10 136.23(12) . . ?
Fe13 O29 Fe10 94.78(10) . . ?
Fe9 O29 Fe10 84.10(9) . . ?
Fe16 O30 Fe15 116.36(12) . . ?
Fe16 O30 Fe9 97.58(10) . . ?
Fe15 O30 Fe9 130.57(12) . . ?
Fe16 O30 Fe10 129.12(12) . . ?
Fe15 O30 Fe10 97.06(10) . . ?
Fe9 O30 Fe10 86.47(9) . . ?
C55 O31 Fe11 133.9(2) . . ?
C55 O32 Fe12 131.0(2) . . ?
C60 O33 Fe11 133.5(3) . . ?
C60 O34 Fe12 129.3(3) . . ?
C65 O35 Fe13 137.1(2) . . ?
C65 O36 Fe14 124.8(2) . . ?
C70 O37 Fe13 129.6(2) . . ?
C70 O38 Fe14 129.7(2) . . ?
C75 O39 Fe15 135.6(3) . . ?
C75 O40 Fe16 130.9(2) . . ?
C80 O41 Fe15 139.8(3) . . ?
C80 O42 Fe16 128.1(2) . . ?
C86 O43 Fe12 110.9(2) . . ?
C86 O43 Fe13 120.4(2) . . ?
Fe12 O43 Fe13 128.60(13) . . ?
C88 O44 Fe9 135.8(2) . . ?
C88 O44 Fe12 117.1(2) . . ?
Fe9 O44 Fe12 97.68(11) . . ?
C90 O45 H45 109.5 . . ?
C92 O46 Fe15 119.4(2) . . ?
C92 O46 Fe14 111.7(2) . . ?
Fe15 O46 Fe14 127.40(12) . . ?
C94 O47 Fe9 137.7(2) . . ?
C94 O47 Fe14 122.2(2) . . ?
Fe9 O47 Fe14 98.49(11) . . ?
C96 O48 H48 109.5 . . ?
C98 O49 Fe9 130.8(2) . . ?
C98 O49 Fe16 119.4(2) . . ?
Fe9 O49 Fe16 99.80(11) . . ?
C100 O50 Fe16 113.7(2) . . ?
C100 O50 Fe11 118.7(2) . . ?
Fe16 O50 Fe11 127.27(12) . . ?
C102 O51 H51 109.5 . . ?
C104 O52 Fe10 120.8(2) . . ?
C104 O52 Fe11 131.7(2) . . ?
Fe10 O52 Fe11 107.24(11) . . ?
C106 O53 Fe10 123.0(2) . . ?
C106 O53 Fe15 131.8(2) . . ?
Fe10 O53 Fe15 104.91(11) . . ?
C108 O54 Fe10 121.9(2) . . ?
C108 O54 Fe13 131.2(2) . . ?
Fe10 O54 Fe13 106.78(11) . . ?
C110 O55 H55 109.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O51 H51 N6 0.84 1.93 2.758(5) 168.1 1_654
O48 H48 N24 0.84 2.06 2.883(4) 167.4 2_655
O45 H45 O55 0.84 1.89 2.707(5) 162.8 2_666
O24 H24 N10 0.90 1.95 2.825(5) 163.1 2_666
O21 H21 N23 0.84 2.08 2.871(5) 155.6 .
O18 H18 N26 0.84 2.08 2.900(5) 165.3 1_456
O55 H55 O51 0.84 1.85 2.692(5) 178.8 1_556

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o696asb
_database_code_depnum_ccdc_archive 'CCDC 1063438'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H84 Fe8 N12 O24'
_chemical_formula_weight         1588.01

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.616(5)
_cell_length_b                   14.653(5)
_cell_length_c                   18.767(6)
_cell_angle_alpha                97.800(5)
_cell_angle_beta                 101.667(5)
_cell_angle_gamma                114.859(5)
_cell_volume                     3222.8(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2841
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.16

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_T_max  0.8383
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24639
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         21.73
_reflns_number_total             7607
_reflns_number_gt                5288
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7607
_refine_ls_number_parameters     810
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.38240(7) 0.06590(7) 0.30553(5) 0.0199(3) Uani 1 1 d . . .
Fe2 Fe 0.22987(7) 0.12066(7) 0.22293(5) 0.0218(3) Uani 1 1 d . . .
Fe3 Fe 0.31126(7) 0.28262(7) 0.36883(5) 0.0224(3) Uani 1 1 d . . .
Fe4 Fe 0.53381(7) 0.27850(7) 0.29457(5) 0.0219(3) Uani 1 1 d . . .
Fe5 Fe 0.38008(7) 0.13851(7) 0.11779(5) 0.0236(3) Uani 1 1 d . . .
Fe6 Fe 0.27256(7) -0.11017(7) 0.16442(5) 0.0222(3) Uani 1 1 d . . .
Fe7 Fe 0.07234(7) -0.09770(7) 0.22696(5) 0.0234(3) Uani 1 1 d . . .
Fe8 Fe 0.24477(8) 0.05486(7) 0.41484(5) 0.0244(3) Uani 1 1 d . . .
O1 O 0.2902(3) 0.1368(3) 0.3372(2) 0.0197(10) Uani 1 1 d . . .
O2 O 0.3973(3) 0.1622(3) 0.2293(2) 0.0215(11) Uani 1 1 d . . .
O3 O 0.2248(3) -0.0265(3) 0.2215(2) 0.0197(10) Uani 1 1 d . . .
O6 O 0.5537(4) 0.3913(3) 0.2410(3) 0.0305(12) Uani 1 1 d . . .
O7 O 0.4426(4) 0.2955(4) 0.1269(3) 0.0350(12) Uani 1 1 d . . .
O8 O 0.6428(3) 0.2550(3) 0.2432(3) 0.0299(12) Uani 1 1 d . A .
O9 O 0.5397(4) 0.1580(3) 0.1271(2) 0.0316(12) Uani 1 1 d . A .
O10 O 0.1309(4) -0.2008(3) 0.0800(2) 0.0312(12) Uani 1 1 d . . .
O11 O -0.0044(3) -0.1732(3) 0.1152(3) 0.0304(12) Uani 1 1 d . . .
O12 O 0.2197(4) -0.2316(3) 0.2143(2) 0.0251(11) Uani 1 1 d . . .
O13 O 0.0651(4) -0.2346(3) 0.2386(2) 0.0271(11) Uani 1 1 d . . .
O14 O 0.1498(4) 0.1161(4) 0.4498(3) 0.0339(12) Uani 1 1 d . . .
O15 O 0.1520(4) 0.2265(3) 0.3793(3) 0.0325(12) Uani 1 1 d . . .
O16 O 0.3805(3) 0.1669(3) 0.5001(2) 0.0265(11) Uani 1 1 d . . .
O17 O 0.3736(4) 0.3116(3) 0.4812(2) 0.0291(12) Uani 1 1 d . . .
O18 O 0.4672(3) 0.3400(3) 0.3593(2) 0.0245(11) Uani 1 1 d . . .
O19 O 0.5359(3) 0.1715(3) 0.3501(2) 0.0224(11) Uani 1 1 d . . .
O20 O 0.3280(3) -0.0149(3) 0.0989(2) 0.0223(11) Uani 1 1 d . . .
O21 O 0.4118(3) -0.0372(3) 0.2499(2) 0.0233(11) Uani 1 1 d . . .
O22 O 0.0695(3) 0.0299(3) 0.2035(2) 0.0251(11) Uani 1 1 d . . .
O23 O 0.1047(3) -0.0557(3) 0.3372(2) 0.0258(11) Uani 1 1 d . . .
O24 O 0.2416(3) 0.2539(3) 0.2577(2) 0.0256(11) Uani 1 1 d . . .
O25 O 0.2265(3) 0.1198(3) 0.1186(2) 0.0253(11) Uani 1 1 d . . .
O26 O 0.3458(3) 0.0007(3) 0.3848(2) 0.0259(11) Uani 1 1 d . . .
N1 N 0.6859(4) 0.3737(4) 0.3923(3) 0.0280(15) Uani 1 1 d . . .
N2 N 0.3785(4) -0.1727(4) 0.1232(3) 0.0275(14) Uani 1 1 d . . .
N3 N -0.0994(4) -0.1285(4) 0.2306(3) 0.0306(15) Uani 1 1 d . . .
N4 N 0.3174(5) 0.4247(4) 0.3844(3) 0.0316(15) Uani 1 1 d . . .
N5 N 0.2378(6) 0.4406(5) 0.3749(3) 0.0369(16) Uani 1 1 d . . .
N6 N 0.1624(6) 0.4605(6) 0.3683(4) 0.065(2) Uani 1 1 d . . .
N7 N 0.3461(5) 0.1250(4) 0.0058(3) 0.0310(15) Uani 1 1 d . . .
N8 N 0.3792(5) 0.1923(5) -0.0258(3) 0.0292(15) Uani 1 1 d . . .
N9 N 0.4097(5) 0.2557(5) -0.0589(4) 0.0440(17) Uani 1 1 d . . .
N10 N 0.2169(5) -0.0355(4) 0.4895(4) 0.0369(16) Uani 1 1 d . . .
N11 N 0.2469(5) -0.0005(5) 0.5557(4) 0.0329(15) Uani 1 1 d . . .
N12 N 0.2733(5) 0.0280(5) 0.6201(4) 0.0518(19) Uani 1 1 d . . .
C1 C 0.5078(6) 0.3807(6) 0.1730(4) 0.0317(18) Uani 1 1 d . . .
C2 C 0.5369(8) 0.4800(6) 0.1458(5) 0.056(3) Uani 1 1 d . . .
H2 H 0.5740 0.5404 0.1908 0.067 Uiso 1 1 calc R . .
C3 C 0.6219(8) 0.4895(6) 0.1018(5) 0.078(3) Uani 1 1 d . . .
H3A H 0.5862 0.4320 0.0566 0.117 Uiso 1 1 calc R . .
H3B H 0.6872 0.4870 0.1332 0.117 Uiso 1 1 calc R . .
H3C H 0.6469 0.5556 0.0872 0.117 Uiso 1 1 calc R . .
C4 C 0.4326(9) 0.4807(7) 0.0999(5) 0.082(3) Uani 1 1 d . . .
H4A H 0.4549 0.5426 0.0799 0.124 Uiso 1 1 calc R . .
H4B H 0.3840 0.4818 0.1317 0.124 Uiso 1 1 calc R . .
H4C H 0.3912 0.4183 0.0582 0.124 Uiso 1 1 calc R . .
C5 C 0.6320(6) 0.2103(5) 0.1782(4) 0.0276(18) Uani 1 1 d . . .
C6 C 0.7382(6) 0.2223(6) 0.1574(4) 0.045(2) Uani 0.528(7) 1 d PD A 1
H6 H 0.7315 0.2283 0.1044 0.054 Uiso 0.528(7) 1 calc PR A 1
C7 C 0.7495(12) 0.1253(11) 0.1670(9) 0.061(3) Uani 0.528(7) 1 d PDU A 1
H7A H 0.8095 0.1233 0.1465 0.092 Uiso 0.528(7) 1 calc PR A 1
H7B H 0.6778 0.0635 0.1401 0.092 Uiso 0.528(7) 1 calc PR A 1
H7C H 0.7685 0.1266 0.2204 0.092 Uiso 0.528(7) 1 calc PR A 1
C8 C 0.8459(12) 0.3119(14) 0.2107(10) 0.064(3) Uani 0.528(7) 1 d PU A 1
H8A H 0.8559 0.2998 0.2611 0.096 Uiso 0.528(7) 1 calc PR A 1
H8B H 0.8406 0.3767 0.2121 0.096 Uiso 0.528(7) 1 calc PR A 1
H8C H 0.9107 0.3169 0.1931 0.096 Uiso 0.528(7) 1 calc PR A 1
C6' C 0.7382(6) 0.2223(6) 0.1574(4) 0.045(2) Uani 0.472(7) 1 d P A 2
H6' H 0.7185 0.1639 0.1138 0.054 Uiso 0.472(7) 1 calc PR A 2
C7' C 0.8268(12) 0.2258(16) 0.2219(9) 0.062(3) Uani 0.472(7) 1 d PDU A 2
H7D H 0.7944 0.1641 0.2411 0.094 Uiso 0.472(7) 1 calc PR A 2
H7E H 0.8531 0.2883 0.2619 0.094 Uiso 0.472(7) 1 calc PR A 2
H7F H 0.8906 0.2274 0.2046 0.094 Uiso 0.472(7) 1 calc PR A 2
C8' C 0.7803(14) 0.3294(14) 0.1323(11) 0.065(3) Uani 0.472(7) 1 d PU A 2
H8D H 0.7964 0.3860 0.1745 0.097 Uiso 0.472(7) 1 calc PR A 2
H8E H 0.7211 0.3242 0.0899 0.097 Uiso 0.472(7) 1 calc PR A 2
H8F H 0.8490 0.3436 0.1172 0.097 Uiso 0.472(7) 1 calc PR A 2
C9 C 0.0296(6) -0.2161(5) 0.0715(4) 0.0292(18) Uani 1 1 d . . .
C10 C -0.0582(6) -0.2978(6) 0.0006(4) 0.048(2) Uani 1 1 d . . .
H10 H -0.1223 -0.2807 -0.0133 0.057 Uiso 1 1 calc R . .
C11 C -0.0103(8) -0.2991(8) -0.0647(5) 0.096(4) Uani 1 1 d . . .
H11A H 0.0190 -0.2301 -0.0749 0.144 Uiso 1 1 calc R . .
H11B H -0.0697 -0.3502 -0.1092 0.144 Uiso 1 1 calc R . .
H11C H 0.0512 -0.3178 -0.0527 0.144 Uiso 1 1 calc R . .
C12 C -0.1029(8) -0.4016(7) 0.0207(6) 0.105(4) Uani 1 1 d . . .
H12A H -0.1608 -0.4556 -0.0231 0.158 Uiso 1 1 calc R . .
H12B H -0.1361 -0.3978 0.0621 0.158 Uiso 1 1 calc R . .
H12C H -0.0407 -0.4186 0.0362 0.158 Uiso 1 1 calc R . .
C13 C 0.1357(6) -0.2693(5) 0.2390(4) 0.0241(17) Uani 1 1 d . . .
C14 C 0.1184(6) -0.3621(5) 0.2714(4) 0.0294(18) Uani 1 1 d . . .
H14 H 0.1914 -0.3445 0.3088 0.035 Uiso 1 1 calc R . .
C15 C 0.0937(8) -0.4534(6) 0.2084(5) 0.064(3) Uani 1 1 d . . .
H15A H 0.0229 -0.4720 0.1704 0.096 Uiso 1 1 calc R . .
H15B H 0.0868 -0.5130 0.2290 0.096 Uiso 1 1 calc R . .
H15C H 0.1556 -0.4337 0.1852 0.096 Uiso 1 1 calc R . .
C16 C 0.0292(8) -0.3907(7) 0.3112(5) 0.071(3) Uani 1 1 d . . .
H16A H 0.0568 -0.3390 0.3591 0.107 Uiso 1 1 calc R . .
H16B H 0.0113 -0.4592 0.3208 0.107 Uiso 1 1 calc R . .
H16C H -0.0390 -0.3926 0.2799 0.107 Uiso 1 1 calc R . .
C17 C 0.1133(6) 0.1753(5) 0.4242(4) 0.0292(18) Uani 1 1 d . . .
C18 C 0.0223(6) 0.1857(6) 0.4523(5) 0.043(2) Uani 1 1 d . . .
H18 H -0.0218 0.1209 0.4671 0.052 Uiso 1 1 calc R . .
C19 C -0.0586(7) 0.2028(7) 0.3919(5) 0.061(3) Uani 1 1 d . . .
H19A H -0.0175 0.2695 0.3805 0.092 Uiso 1 1 calc R . .
H19B H -0.1208 0.2032 0.4105 0.092 Uiso 1 1 calc R . .
H19C H -0.0892 0.1467 0.3463 0.092 Uiso 1 1 calc R . .
C20 C 0.0813(7) 0.2755(6) 0.5213(5) 0.066(3) Uani 1 1 d . . .
H20A H 0.1294 0.2604 0.5592 0.099 Uiso 1 1 calc R . .
H20B H 0.0248 0.2857 0.5416 0.099 Uiso 1 1 calc R . .
H20C H 0.1281 0.3387 0.5078 0.099 Uiso 1 1 calc R . .
C21 C 0.4055(5) 0.2607(6) 0.5223(4) 0.0250(17) Uani 1 1 d . . .
C22 C 0.4744(5) 0.3193(5) 0.6030(4) 0.0268(17) Uani 1 1 d . . .
H22 H 0.5157 0.3948 0.6047 0.032 Uiso 1 1 calc R . .
C23 C 0.5604(6) 0.2834(6) 0.6327(4) 0.039(2) Uani 1 1 d . . .
H23A H 0.5214 0.2094 0.6310 0.058 Uiso 1 1 calc R . .
H23B H 0.6032 0.3230 0.6847 0.058 Uiso 1 1 calc R . .
H23C H 0.6123 0.2948 0.6017 0.058 Uiso 1 1 calc R . .
C24 C 0.3937(6) 0.3058(6) 0.6505(4) 0.043(2) Uani 1 1 d . . .
H24A H 0.3393 0.3296 0.6300 0.065 Uiso 1 1 calc R . .
H24B H 0.4366 0.3466 0.7022 0.065 Uiso 1 1 calc R . .
H24C H 0.3533 0.2323 0.6501 0.065 Uiso 1 1 calc R . .
C25 C 0.6491(5) 0.4242(5) 0.4490(4) 0.0282(18) Uani 1 1 d . . .
H25A H 0.7127 0.4919 0.4790 0.034 Uiso 1 1 calc R . .
H25B H 0.6242 0.3795 0.4835 0.034 Uiso 1 1 calc R . .
C26 C 0.5525(5) 0.4399(5) 0.4071(4) 0.0270(17) Uani 1 1 d . . .
H26A H 0.5211 0.4671 0.4429 0.032 Uiso 1 1 calc R . .
H26B H 0.5792 0.4902 0.3764 0.032 Uiso 1 1 calc R . .
C27 C 0.7216(5) 0.3003(5) 0.4217(4) 0.0328(19) Uani 1 1 d . . .
H27A H 0.7721 0.3336 0.4736 0.039 Uiso 1 1 calc R . .
H27B H 0.7641 0.2819 0.3903 0.039 Uiso 1 1 calc R . .
C28 C 0.6187(5) 0.2022(5) 0.4210(4) 0.0275(17) Uani 1 1 d . . .
H28A H 0.6399 0.1464 0.4277 0.033 Uiso 1 1 calc R . .
H28B H 0.5880 0.2161 0.4624 0.033 Uiso 1 1 calc R . .
C29 C 0.7789(5) 0.4535(5) 0.3724(4) 0.0337(19) Uani 1 1 d . . .
H29A H 0.8446 0.4914 0.4169 0.051 Uiso 1 1 calc R . .
H29B H 0.7544 0.5021 0.3538 0.051 Uiso 1 1 calc R . .
H29C H 0.7995 0.4201 0.3332 0.051 Uiso 1 1 calc R . .
C30 C 0.4258(6) -0.1101(5) 0.0707(4) 0.0328(19) Uani 1 1 d . . .
H30A H 0.4336 -0.1543 0.0296 0.039 Uiso 1 1 calc R . .
H30B H 0.5018 -0.0524 0.0980 0.039 Uiso 1 1 calc R . .
C31 C 0.3485(6) -0.0670(5) 0.0383(4) 0.0301(18) Uani 1 1 d . . .
H31A H 0.3843 -0.0180 0.0089 0.036 Uiso 1 1 calc R . .
H31B H 0.2763 -0.1241 0.0045 0.036 Uiso 1 1 calc R . .
C32 C 0.4694(6) -0.1528(5) 0.1932(4) 0.0317(18) Uani 1 1 d . . .
H32A H 0.5337 -0.1577 0.1793 0.038 Uiso 1 1 calc R . .
H32B H 0.4391 -0.2058 0.2213 0.038 Uiso 1 1 calc R . .
C33 C 0.5093(5) -0.0458(5) 0.2421(4) 0.0295(18) Uani 1 1 d . . .
H33A H 0.5587 -0.0366 0.2920 0.035 Uiso 1 1 calc R . .
H33B H 0.5528 0.0082 0.2185 0.035 Uiso 1 1 calc R . .
C34 C 0.3165(6) -0.2839(5) 0.0849(4) 0.0343(19) Uani 1 1 d . . .
H34A H 0.2575 -0.2951 0.0400 0.051 Uiso 1 1 calc R . .
H34B H 0.2818 -0.3235 0.1189 0.051 Uiso 1 1 calc R . .
H34C H 0.3690 -0.3071 0.0702 0.051 Uiso 1 1 calc R . .
C35 C -0.1290(5) -0.0630(5) 0.1859(4) 0.0348(19) Uani 1 1 d . . .
H35A H -0.1936 -0.0561 0.1976 0.042 Uiso 1 1 calc R . .
H35B H -0.1522 -0.0967 0.1317 0.042 Uiso 1 1 calc R . .
C36 C -0.0285(5) 0.0444(5) 0.2031(4) 0.0351(19) Uani 1 1 d . . .
H36A H -0.0411 0.0810 0.1643 0.042 Uiso 1 1 calc R . .
H36B H -0.0181 0.0864 0.2526 0.042 Uiso 1 1 calc R . .
C37 C -0.0879(6) -0.0932(5) 0.3112(4) 0.0348(19) Uani 1 1 d . . .
H37A H -0.1603 -0.1332 0.3217 0.042 Uiso 1 1 calc R . .
H37B H -0.0692 -0.0188 0.3233 0.042 Uiso 1 1 calc R . .
C38 C 0.0045(5) -0.1088(5) 0.3591(4) 0.0338(19) Uani 1 1 d . . .
H38A H 0.0175 -0.0800 0.4129 0.041 Uiso 1 1 calc R . .
H38B H -0.0170 -0.1837 0.3509 0.041 Uiso 1 1 calc R . .
C39 C -0.1839(5) -0.2392(5) 0.2010(4) 0.040(2) Uani 1 1 d . . .
H39A H -0.2586 -0.2471 0.2023 0.061 Uiso 1 1 calc R . .
H39B H -0.1630 -0.2806 0.2320 0.061 Uiso 1 1 calc R . .
H39C H -0.1860 -0.2632 0.1491 0.061 Uiso 1 1 calc R . .
C40 C 0.2486(9) 0.3317(6) 0.2185(4) 0.071(3) Uani 1 1 d . . .
H40A H 0.2414 0.3056 0.1658 0.106 Uiso 1 1 calc R . .
H40B H 0.3217 0.3936 0.2414 0.106 Uiso 1 1 calc R . .
H40C H 0.1876 0.3496 0.2213 0.106 Uiso 1 1 calc R . .
C41 C 0.1300(5) 0.0662(5) 0.0548(4) 0.0354(19) Uani 1 1 d . . .
H41A H 0.1221 -0.0026 0.0346 0.053 Uiso 1 1 calc R . .
H41B H 0.1391 0.1057 0.0163 0.053 Uiso 1 1 calc R . .
H41C H 0.0624 0.0586 0.0694 0.053 Uiso 1 1 calc R . .
C42 C 0.3675(7) -0.0816(6) 0.4053(4) 0.047(2) Uani 1 1 d . . .
H42A H 0.3568 -0.1307 0.3599 0.070 Uiso 1 1 calc R . .
H42B H 0.3150 -0.1179 0.4327 0.070 Uiso 1 1 calc R . .
H42C H 0.4454 -0.0523 0.4374 0.070 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O26 1.912(4) . ?
Fe1 O19 1.920(4) . ?
Fe1 O21 1.944(4) . ?
Fe1 O1 2.059(4) . ?
Fe1 O2 2.122(4) . ?
Fe1 O3 2.129(4) . ?
Fe1 Fe2 2.7921(14) . ?
Fe2 O24 1.900(4) . ?
Fe2 O22 1.943(4) . ?
Fe2 O25 1.947(4) . ?
Fe2 O2 2.070(4) . ?
Fe2 O1 2.078(4) . ?
Fe2 O3 2.124(4) . ?
Fe3 O18 1.985(4) . ?
Fe3 O24 2.013(4) . ?
Fe3 O1 2.018(4) . ?
Fe3 O17 2.020(5) . ?
Fe3 N4 2.026(6) . ?
Fe3 O15 2.033(4) . ?
Fe4 O2 1.926(4) . ?
Fe4 O18 1.986(4) . ?
Fe4 O6 2.001(5) . ?
Fe4 O19 2.004(4) . ?
Fe4 O8 2.041(4) . ?
Fe4 N1 2.223(5) . ?
Fe5 O25 1.995(4) . ?
Fe5 O20 2.005(4) . ?
Fe5 N7 2.021(6) . ?
Fe5 O2 2.023(4) . ?
Fe5 O9 2.036(4) . ?
Fe5 O7 2.057(5) . ?
Fe6 O3 1.916(4) . ?
Fe6 O21 1.978(4) . ?
Fe6 O20 1.996(4) . ?
Fe6 O10 2.008(4) . ?
Fe6 O12 2.050(4) . ?
Fe6 N2 2.212(5) . ?
Fe7 O3 1.924(4) . ?
Fe7 O23 1.978(4) . ?
Fe7 O22 1.992(4) . ?
Fe7 O13 2.010(4) . ?
Fe7 O11 2.056(5) . ?
Fe7 N3 2.205(5) . ?
Fe8 O26 1.988(4) . ?
Fe8 O23 2.005(4) . ?
Fe8 O14 2.017(5) . ?
Fe8 N10 2.038(6) . ?
Fe8 O1 2.040(4) . ?
Fe8 O16 2.052(4) . ?
O6 C1 1.258(8) . ?
O7 C1 1.249(8) . ?
O8 C5 1.252(7) . ?
O9 C5 1.261(8) . ?
O10 C9 1.272(8) . ?
O11 C9 1.240(8) . ?
O12 C13 1.259(7) . ?
O13 C13 1.261(8) . ?
O14 C17 1.268(8) . ?
O15 C17 1.253(8) . ?
O16 C21 1.253(7) . ?
O17 C21 1.278(8) . ?
O18 C26 1.445(7) . ?
O19 C28 1.432(7) . ?
O20 C31 1.424(7) . ?
O21 C33 1.421(7) . ?
O22 C36 1.434(7) . ?
O23 C38 1.433(7) . ?
O24 C40 1.420(9) . ?
O25 C41 1.421(7) . ?
O26 C42 1.439(8) . ?
N1 C29 1.475(8) . ?
N1 C27 1.479(8) . ?
N1 C25 1.498(8) . ?
N2 C34 1.471(8) . ?
N2 C30 1.494(8) . ?
N2 C32 1.509(8) . ?
N3 C39 1.480(8) . ?
N3 C35 1.481(8) . ?
N3 C37 1.484(8) . ?
N4 N5 1.185(8) . ?
N5 N6 1.168(9) . ?
N7 N8 1.192(8) . ?
N8 N9 1.165(8) . ?
N10 N11 1.191(8) . ?
N11 N12 1.151(8) . ?
C1 C2 1.528(10) . ?
C2 C4 1.510(12) . ?
C2 C3 1.525(12) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.520(9) . ?
C6 C8 1.519(16) . ?
C6 C7 1.522(14) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7' H7D 0.9800 . ?
C7' H7E 0.9800 . ?
C7' H7F 0.9800 . ?
C8' H8D 0.9800 . ?
C8' H8E 0.9800 . ?
C8' H8F 0.9800 . ?
C9 C10 1.535(9) . ?
C10 C11 1.502(12) . ?
C10 C12 1.516(12) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.512(9) . ?
C14 C16 1.494(9) . ?
C14 C15 1.528(9) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.495(9) . ?
C18 C20 1.510(10) . ?
C18 C19 1.538(11) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(9) . ?
C22 C23 1.514(9) . ?
C22 C24 1.518(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.510(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.512(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.526(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.512(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O26 Fe1 O19 103.56(18) . . ?
O26 Fe1 O21 98.03(18) . . ?
O19 Fe1 O21 98.34(17) . . ?
O26 Fe1 O1 82.19(17) . . ?
O19 Fe1 O1 103.15(16) . . ?
O21 Fe1 O1 157.85(16) . . ?
O26 Fe1 O2 162.71(17) . . ?
O19 Fe1 O2 79.39(16) . . ?
O21 Fe1 O2 98.38(17) . . ?
O1 Fe1 O2 80.55(16) . . ?
O26 Fe1 O3 98.08(17) . . ?
O19 Fe1 O3 158.36(17) . . ?
O21 Fe1 O3 78.07(16) . . ?
O1 Fe1 O3 79.97(16) . . ?
O2 Fe1 O3 80.04(15) . . ?
O26 Fe1 Fe2 119.12(13) . . ?
O19 Fe1 Fe2 117.92(13) . . ?
O21 Fe1 Fe2 116.19(13) . . ?
O1 Fe1 Fe2 47.83(12) . . ?
O2 Fe1 Fe2 47.44(11) . . ?
O3 Fe1 Fe2 48.88(11) . . ?
O24 Fe2 O22 102.31(18) . . ?
O24 Fe2 O25 100.60(18) . . ?
O22 Fe2 O25 96.53(17) . . ?
O24 Fe2 O2 99.81(16) . . ?
O22 Fe2 O2 157.88(17) . . ?
O25 Fe2 O2 79.39(17) . . ?
O24 Fe2 O1 82.20(17) . . ?
O22 Fe2 O1 101.52(17) . . ?
O25 Fe2 O1 160.73(16) . . ?
O2 Fe2 O1 81.35(16) . . ?
O24 Fe2 O3 161.46(17) . . ?
O22 Fe2 O3 77.67(16) . . ?
O25 Fe2 O3 97.81(17) . . ?
O2 Fe2 O3 81.35(15) . . ?
O1 Fe2 O3 79.68(15) . . ?
O24 Fe2 Fe1 118.56(13) . . ?
O22 Fe2 Fe1 117.82(14) . . ?
O25 Fe2 Fe1 117.36(13) . . ?
O2 Fe2 Fe1 49.03(12) . . ?
O1 Fe2 Fe1 47.28(11) . . ?
O3 Fe2 Fe1 49.05(10) . . ?
O18 Fe3 O24 92.77(17) . . ?
O18 Fe3 O1 90.43(16) . . ?
O24 Fe3 O1 81.01(17) . . ?
O18 Fe3 O17 90.04(17) . . ?
O24 Fe3 O17 176.96(17) . . ?
O1 Fe3 O17 100.16(18) . . ?
O18 Fe3 N4 91.7(2) . . ?
O24 Fe3 N4 90.3(2) . . ?
O1 Fe3 N4 171.2(2) . . ?
O17 Fe3 N4 88.4(2) . . ?
O18 Fe3 O15 178.99(18) . . ?
O24 Fe3 O15 87.47(18) . . ?
O1 Fe3 O15 90.58(17) . . ?
O17 Fe3 O15 89.70(18) . . ?
N4 Fe3 O15 87.3(2) . . ?
O2 Fe4 O18 99.33(17) . . ?
O2 Fe4 O6 103.09(18) . . ?
O18 Fe4 O6 87.85(18) . . ?
O2 Fe4 O19 82.29(17) . . ?
O18 Fe4 O19 96.75(17) . . ?
O6 Fe4 O19 172.31(17) . . ?
O2 Fe4 O8 96.92(17) . . ?
O18 Fe4 O8 163.43(17) . . ?
O6 Fe4 O8 85.31(18) . . ?
O19 Fe4 O8 88.62(18) . . ?
O2 Fe4 N1 160.8(2) . . ?
O18 Fe4 N1 80.51(18) . . ?
O6 Fe4 N1 96.13(19) . . ?
O19 Fe4 N1 78.65(18) . . ?
O8 Fe4 N1 85.22(18) . . ?
O25 Fe5 O20 91.72(17) . . ?
O25 Fe5 N7 92.9(2) . . ?
O20 Fe5 N7 89.5(2) . . ?
O25 Fe5 O2 79.42(16) . . ?
O20 Fe5 O2 95.52(17) . . ?
N7 Fe5 O2 170.9(2) . . ?
O25 Fe5 O9 174.77(18) . . ?
O20 Fe5 O9 88.03(17) . . ?
N7 Fe5 O9 92.3(2) . . ?
O2 Fe5 O9 95.40(17) . . ?
O25 Fe5 O7 93.02(18) . . ?
O20 Fe5 O7 173.06(17) . . ?
N7 Fe5 O7 85.2(2) . . ?
O2 Fe5 O7 90.34(17) . . ?
O9 Fe5 O7 87.71(19) . . ?
O3 Fe6 O21 82.54(17) . . ?
O3 Fe6 O20 96.40(17) . . ?
O21 Fe6 O20 95.82(17) . . ?
O3 Fe6 O10 101.58(18) . . ?
O21 Fe6 O10 172.85(18) . . ?
O20 Fe6 O10 89.56(18) . . ?
O3 Fe6 O12 96.51(17) . . ?
O21 Fe6 O12 88.55(17) . . ?
O20 Fe6 O12 166.80(17) . . ?
O10 Fe6 O12 85.19(18) . . ?
O3 Fe6 N2 162.37(18) . . ?
O21 Fe6 N2 80.35(18) . . ?
O20 Fe6 N2 81.22(19) . . ?
O10 Fe6 N2 95.88(19) . . ?
O12 Fe6 N2 87.27(19) . . ?
O3 Fe7 O23 97.98(17) . . ?
O3 Fe7 O22 81.40(17) . . ?
O23 Fe7 O22 97.98(18) . . ?
O3 Fe7 O13 100.11(17) . . ?
O23 Fe7 O13 87.98(18) . . ?
O22 Fe7 O13 173.62(18) . . ?
O3 Fe7 O11 97.94(17) . . ?
O23 Fe7 O11 163.34(17) . . ?
O22 Fe7 O11 89.26(18) . . ?
O13 Fe7 O11 84.40(18) . . ?
O3 Fe7 N3 160.75(19) . . ?
O23 Fe7 N3 81.91(19) . . ?
O22 Fe7 N3 79.56(18) . . ?
O13 Fe7 N3 99.13(19) . . ?
O11 Fe7 N3 84.70(19) . . ?
O26 Fe8 O23 94.44(17) . . ?
O26 Fe8 O14 176.81(18) . . ?
O23 Fe8 O14 88.75(18) . . ?
O26 Fe8 N10 90.1(2) . . ?
O23 Fe8 N10 90.2(2) . . ?
O14 Fe8 N10 89.9(2) . . ?
O26 Fe8 O1 80.88(17) . . ?
O23 Fe8 O1 91.16(17) . . ?
O14 Fe8 O1 99.09(18) . . ?
N10 Fe8 O1 171.0(2) . . ?
O26 Fe8 O16 89.05(17) . . ?
O23 Fe8 O16 175.43(17) . . ?
O14 Fe8 O16 87.76(18) . . ?
N10 Fe8 O16 86.8(2) . . ?
O1 Fe8 O16 92.31(17) . . ?
Fe3 O1 Fe8 111.59(19) . . ?
Fe3 O1 Fe1 137.73(19) . . ?
Fe8 O1 Fe1 95.01(17) . . ?
Fe3 O1 Fe2 95.25(17) . . ?
Fe8 O1 Fe2 137.76(19) . . ?
Fe1 O1 Fe2 84.89(15) . . ?
Fe4 O2 Fe5 116.92(19) . . ?
Fe4 O2 Fe2 130.2(2) . . ?
Fe5 O2 Fe2 97.48(17) . . ?
Fe4 O2 Fe1 95.15(18) . . ?
Fe5 O2 Fe1 133.9(2) . . ?
Fe2 O2 Fe1 83.53(14) . . ?
Fe6 O3 Fe7 115.1(2) . . ?
Fe6 O3 Fe2 134.5(2) . . ?
Fe7 O3 Fe2 96.98(17) . . ?
Fe6 O3 Fe1 97.04(17) . . ?
Fe7 O3 Fe1 132.4(2) . . ?
Fe2 O3 Fe1 82.07(14) . . ?
C1 O6 Fe4 127.0(4) . . ?
C1 O7 Fe5 140.8(5) . . ?
C5 O8 Fe4 133.6(4) . . ?
C5 O9 Fe5 132.9(4) . . ?
C9 O10 Fe6 131.1(4) . . ?
C9 O11 Fe7 128.6(4) . . ?
C13 O12 Fe6 130.7(4) . . ?
C13 O13 Fe7 131.9(4) . . ?
C17 O14 Fe8 131.3(4) . . ?
C17 O15 Fe3 127.9(5) . . ?
C21 O16 Fe8 128.3(4) . . ?
C21 O17 Fe3 131.7(4) . . ?
C26 O18 Fe3 119.4(4) . . ?
C26 O18 Fe4 110.4(3) . . ?
Fe3 O18 Fe4 130.1(2) . . ?
C28 O19 Fe1 135.3(4) . . ?
C28 O19 Fe4 119.8(4) . . ?
Fe1 O19 Fe4 99.30(18) . . ?
C31 O20 Fe6 109.6(4) . . ?
C31 O20 Fe5 120.1(4) . . ?
Fe6 O20 Fe5 129.4(2) . . ?
C33 O21 Fe1 136.0(4) . . ?
C33 O21 Fe6 118.1(4) . . ?
Fe1 O21 Fe6 101.38(18) . . ?
C36 O22 Fe2 135.6(4) . . ?
C36 O22 Fe7 119.3(4) . . ?
Fe2 O22 Fe7 100.87(19) . . ?
C38 O23 Fe7 110.3(4) . . ?
C38 O23 Fe8 119.3(4) . . ?
Fe7 O23 Fe8 130.1(2) . . ?
C40 O24 Fe2 129.4(4) . . ?
C40 O24 Fe3 124.4(4) . . ?
Fe2 O24 Fe3 101.3(2) . . ?
C41 O25 Fe2 126.7(4) . . ?
C41 O25 Fe5 123.3(4) . . ?
Fe2 O25 Fe5 102.61(19) . . ?
C42 O26 Fe1 127.9(4) . . ?
C42 O26 Fe8 129.4(4) . . ?
Fe1 O26 Fe8 101.6(2) . . ?
C29 N1 C27 110.5(5) . . ?
C29 N1 C25 110.0(5) . . ?
C27 N1 C25 110.6(5) . . ?
C29 N1 Fe4 112.9(4) . . ?
C27 N1 Fe4 106.2(4) . . ?
C25 N1 Fe4 106.6(4) . . ?
C34 N2 C30 110.4(5) . . ?
C34 N2 C32 110.9(5) . . ?
C30 N2 C32 111.7(5) . . ?
C34 N2 Fe6 113.8(4) . . ?
C30 N2 Fe6 105.9(4) . . ?
C32 N2 Fe6 103.9(4) . . ?
C39 N3 C35 111.1(5) . . ?
C39 N3 C37 110.3(5) . . ?
C35 N3 C37 111.3(5) . . ?
C39 N3 Fe7 113.6(4) . . ?
C35 N3 Fe7 105.4(4) . . ?
C37 N3 Fe7 104.9(4) . . ?
N5 N4 Fe3 125.4(5) . . ?
N6 N5 N4 176.8(8) . . ?
N8 N7 Fe5 127.7(5) . . ?
N9 N8 N7 177.9(7) . . ?
N11 N10 Fe8 123.0(5) . . ?
N12 N11 N10 176.3(8) . . ?
O7 C1 O6 124.7(7) . . ?
O7 C1 C2 118.6(7) . . ?
O6 C1 C2 116.7(6) . . ?
C4 C2 C3 112.2(7) . . ?
C4 C2 C1 111.7(7) . . ?
C3 C2 C1 107.8(7) . . ?
C4 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O8 C5 O9 125.3(6) . . ?
O8 C5 C6 118.2(6) . . ?
O9 C5 C6 116.5(6) . . ?
C8 C6 C5 113.6(8) . . ?
C8 C6 C7 104.8(10) . . ?
C5 C6 C7 105.9(8) . . ?
C8 C6 H6 110.7 . . ?
C5 C6 H6 110.7 . . ?
C7 C6 H6 110.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H7D C7' H7E 109.5 . . ?
H7D C7' H7F 109.5 . . ?
H7E C7' H7F 109.5 . . ?
H8D C8' H8E 109.5 . . ?
H8D C8' H8F 109.5 . . ?
H8E C8' H8F 109.5 . . ?
O11 C9 O10 126.5(6) . . ?
O11 C9 C10 117.8(6) . . ?
O10 C9 C10 115.7(7) . . ?
C11 C10 C12 112.5(8) . . ?
C11 C10 C9 112.2(7) . . ?
C12 C10 C9 107.2(7) . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C9 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O12 C13 O13 124.2(6) . . ?
O12 C13 C14 117.8(6) . . ?
O13 C13 C14 118.0(6) . . ?
C16 C14 C13 114.4(6) . . ?
C16 C14 C15 111.3(6) . . ?
C13 C14 C15 108.4(6) . . ?
C16 C14 H14 107.5 . . ?
C13 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O15 C17 O14 123.3(6) . . ?
O15 C17 C18 119.7(7) . . ?
O14 C17 C18 117.0(7) . . ?
C17 C18 C20 106.5(6) . . ?
C17 C18 C19 111.6(7) . . ?
C20 C18 C19 111.9(7) . . ?
C17 C18 H18 108.9 . . ?
C20 C18 H18 108.9 . . ?
C19 C18 H18 108.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O16 C21 O17 123.9(6) . . ?
O16 C21 C22 120.0(6) . . ?
O17 C21 C22 116.2(6) . . ?
C23 C22 C24 111.4(6) . . ?
C23 C22 C21 111.8(6) . . ?
C24 C22 C21 108.5(5) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 108.0(5) . . ?
N1 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
N1 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
O18 C26 C25 107.2(5) . . ?
O18 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O18 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
N1 C27 C28 110.3(5) . . ?
N1 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N1 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O19 C28 C27 107.5(5) . . ?
O19 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O19 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 109.8(5) . . ?
N2 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
N2 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O20 C31 C30 108.2(5) . . ?
O20 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O20 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
N2 C32 C33 109.6(5) . . ?
N2 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N2 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O21 C33 C32 107.4(5) . . ?
O21 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
O21 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 110.7(5) . . ?
N3 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O22 C36 C35 107.3(5) . . ?
O22 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
O22 C36 H36B 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
N3 C37 C38 109.5(5) . . ?
N3 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
N3 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O23 C38 C37 107.2(5) . . ?
O23 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O23 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O24 C40 H40A 109.5 . . ?
O24 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O24 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O25 C41 H41A 109.5 . . ?
O25 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O25 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O26 C42 H42A 109.5 . . ?
O26 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O26 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        21.73
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cluster5
_database_code_depnum_ccdc_archive 'CCDC 1063439'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H58 Fe3 N3 O21'
_chemical_formula_weight         940.32

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.9901(7)
_cell_length_b                   14.0481(8)
_cell_length_c                   14.8372(8)
_cell_angle_alpha                76.8910(10)
_cell_angle_beta                 70.4770(10)
_cell_angle_gamma                71.2670(10)
_cell_volume                     2210.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6792
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.12

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             986
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_T_max  0.8588
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32232
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetl/netI     0.0783
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         29.00
_reflns_number_total             11721
_reflns_number_gt                9813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    diamond
_computing_publication_material  word

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.Some methyl groups of 
carboxylate ligands in cluster 5 were found to be disordered; therefore
various restrains were applied to obtain reasonable geometrical parameters
and thermal displacement coefficients.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11721
_refine_ls_number_parameters     527
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39393(2) 0.315775(17) 0.179683(16) 0.01330(7) Uani 1 1 d . . .
Fe2 Fe 0.48866(2) 0.072457(18) 0.159184(18) 0.01632(7) Uani 1 1 d . . .
Fe3 Fe 0.45118(2) 0.148532(18) 0.364196(17) 0.01504(7) Uani 1 1 d . . .
C1 C 0.60549(17) 0.22357(14) 0.01795(12) 0.0188(3) Uani 1 1 d . . .
C2 C 0.71219(19) 0.24664(15) -0.06464(14) 0.0258(4) Uani 1 1 d . . .
H2 H 0.6824 0.3150 -0.0999 0.031 Uiso 1 1 calc R . .
C3 C 0.8086(2) 0.2519(2) -0.02183(19) 0.0448(6) Uani 1 1 d . . .
H3A H 0.7728 0.3045 0.0209 0.067 Uiso 1 1 calc R . .
H3B H 0.8783 0.2683 -0.0739 0.067 Uiso 1 1 calc R . .
H3C H 0.8369 0.1862 0.0151 0.067 Uiso 1 1 calc R . .
C4 C 0.7622(3) 0.1701(2) -0.13531(18) 0.0464(6) Uani 1 1 d . . .
H4A H 0.7950 0.1029 -0.1028 0.070 Uiso 1 1 calc R . .
H4B H 0.8279 0.1898 -0.1896 0.070 Uiso 1 1 calc R . .
H4C H 0.6962 0.1682 -0.1592 0.070 Uiso 1 1 calc R . .
C5 C 0.27794(17) 0.21796(14) 0.08820(13) 0.0191(3) Uani 1 1 d . . .
C6 C 0.18010(19) 0.23002(15) 0.03942(15) 0.0278(4) Uani 1 1 d . . .
H6 H 0.2224 0.2152 -0.0284 0.033 Uiso 1 1 calc R . .
C7 C 0.0947(2) 0.33683(18) 0.0360(2) 0.0456(6) Uani 1 1 d . . .
H7A H 0.0513 0.3527 0.1019 0.068 Uiso 1 1 calc R . .
H7B H 0.0349 0.3411 0.0025 0.068 Uiso 1 1 calc R . .
H7C H 0.1428 0.3855 0.0013 0.068 Uiso 1 1 calc R . .
C8 C 0.1083(3) 0.1518(2) 0.0916(3) 0.0633(9) Uani 1 1 d . . .
H8A H 0.1634 0.0835 0.0850 0.095 Uiso 1 1 calc R . .
H8B H 0.0418 0.1615 0.0631 0.095 Uiso 1 1 calc R . .
H8C H 0.0735 0.1603 0.1601 0.095 Uiso 1 1 calc R . .
C9 C 0.67507(17) -0.00124(13) 0.27404(13) 0.0200(4) Uani 1 1 d . . .
C10 C 0.8017(2) -0.06793(17) 0.27484(17) 0.0326(5) Uani 1 1 d . . .
H10 H 0.7980 -0.0974 0.3435 0.039 Uiso 1 1 calc R . .
C11 C 0.8445(3) -0.1551(2) 0.2182(2) 0.0561(8) Uani 1 1 d . . .
H11A H 0.8543 -0.1293 0.1497 0.084 Uiso 1 1 calc R . .
H11B H 0.7837 -0.1945 0.2410 0.084 Uiso 1 1 calc R . .
H11C H 0.9234 -0.1987 0.2270 0.084 Uiso 1 1 calc R . .
C12 C 0.8903(3) -0.0044(3) 0.2427(4) 0.1100(19) Uani 1 1 d . . .
H12A H 0.9678 -0.0445 0.2565 0.165 Uiso 1 1 calc R . .
H12B H 0.8559 0.0548 0.2774 0.165 Uiso 1 1 calc R . .
H12C H 0.9054 0.0181 0.1732 0.165 Uiso 1 1 calc R . .
C13 C 0.34203(19) -0.01124(14) 0.34720(14) 0.0253(4) Uani 1 1 d D . .
C14 C 0.2486(10) -0.0695(11) 0.4015(9) 0.054(2) Uani 0.70 1 d PD A 1
H14 H 0.2925 -0.1405 0.3874 0.065 Uiso 0.70 1 calc PR A 1
C15 C 0.1438(5) -0.0426(6) 0.3611(4) 0.112(3) Uani 0.70 1 d PDU A 1
H15A H 0.1739 -0.0356 0.2905 0.168 Uiso 0.70 1 calc PR A 1
H15B H 0.0872 0.0218 0.3811 0.168 Uiso 0.70 1 calc PR A 1
H15C H 0.1008 -0.0960 0.3847 0.168 Uiso 0.70 1 calc PR A 1
C16 C 0.2157(6) -0.0789(6) 0.5047(3) 0.113(3) Uani 0.70 1 d PDU A 1
H16A H 0.1566 -0.1197 0.5329 0.170 Uiso 0.70 1 calc PR A 1
H16B H 0.1787 -0.0114 0.5252 0.170 Uiso 0.70 1 calc PR A 1
H16C H 0.2894 -0.1120 0.5265 0.170 Uiso 0.70 1 calc PR A 1
C14' C 0.261(2) -0.084(3) 0.412(2) 0.054(2) Uani 0.30 1 d PD A 2
H14' H 0.3014 -0.1119 0.4651 0.065 Uiso 0.30 1 calc PR A 2
C15' C 0.1484(14) -0.0155(13) 0.4617(15) 0.147(8) Uani 0.30 1 d PDU A 2
H15D H 0.1603 0.0525 0.4510 0.221 Uiso 0.30 1 calc PR A 2
H15E H 0.1277 -0.0398 0.5310 0.221 Uiso 0.30 1 calc PR A 2
H15F H 0.0814 -0.0127 0.4366 0.221 Uiso 0.30 1 calc PR A 2
C16' C 0.2751(9) -0.1679(6) 0.3813(7) 0.058(2) Uani 0.30 1 d PDU A 2
H16D H 0.3312 -0.1689 0.3158 0.087 Uiso 0.30 1 calc PR A 2
H16E H 0.1953 -0.1720 0.3807 0.087 Uiso 0.30 1 calc PR A 2
H16F H 0.3094 -0.2258 0.4241 0.087 Uiso 0.30 1 calc PR A 2
C17 C 0.55131(16) 0.33230(13) 0.29200(12) 0.0171(3) Uani 1 1 d . . .
C18 C 0.64850(18) 0.37460(15) 0.30016(14) 0.0236(4) Uani 1 1 d . . .
H18 H 0.6457 0.4414 0.2580 0.028 Uiso 1 1 calc R . .
C19 C 0.7726(2) 0.3006(2) 0.2616(2) 0.0440(6) Uani 1 1 d . . .
H19A H 0.7747 0.2336 0.2999 0.066 Uiso 1 1 calc R . .
H19B H 0.8382 0.3251 0.2663 0.066 Uiso 1 1 calc R . .
H19C H 0.7847 0.2956 0.1940 0.066 Uiso 1 1 calc R . .
C20 C 0.6277(2) 0.3906(2) 0.40286(17) 0.0404(6) Uani 1 1 d . . .
H20A H 0.6281 0.3259 0.4453 0.061 Uiso 1 1 calc R . .
H20B H 0.5483 0.4398 0.4242 0.061 Uiso 1 1 calc R . .
H20C H 0.6934 0.4163 0.4054 0.061 Uiso 1 1 calc R . .
C21 C 0.21709(16) 0.31086(13) 0.37921(12) 0.0173(3) Uani 1 1 d . . .
C22 C 0.08488(18) 0.35408(16) 0.43426(14) 0.0260(4) Uani 1 1 d . . .
H22 H 0.0663 0.4297 0.4216 0.031 Uiso 1 1 calc R . .
C23 C 0.0038(2) 0.3216(2) 0.3930(2) 0.0455(6) Uani 1 1 d . . .
H23A H 0.0263 0.3396 0.3227 0.068 Uiso 1 1 calc R . .
H23B H -0.0825 0.3563 0.4207 0.068 Uiso 1 1 calc R . .
H23C H 0.0156 0.2481 0.4092 0.068 Uiso 1 1 calc R . .
C24 C 0.0597(2) 0.3227(2) 0.54219(16) 0.0460(6) Uani 1 1 d . . .
H24A H 0.0722 0.2490 0.5566 0.069 Uiso 1 1 calc R . .
H24B H -0.0252 0.3566 0.5745 0.069 Uiso 1 1 calc R . .
H24C H 0.1159 0.3421 0.5653 0.069 Uiso 1 1 calc R . .
C25 C 0.9756(2) 0.56068(17) 0.21172(18) 0.0379(5) Uani 1 1 d . . .
C26 C 0.8454(2) 0.5695(2) 0.2354(2) 0.0556(7) Uani 1 1 d . . .
H26A H 0.8156 0.5420 0.3032 0.083 Uiso 1 1 calc R . .
H26B H 0.8319 0.5315 0.1940 0.083 Uiso 1 1 calc R . .
H26C H 0.8008 0.6411 0.2251 0.083 Uiso 1 1 calc R . .
C27 C 0.2885(2) 0.51983(18) 0.40267(19) 0.0361(5) Uani 1 1 d . . .
C28 C 0.2924(2) 0.58363(19) 0.31071(18) 0.0411(6) Uani 1 1 d . . .
H28A H 0.3725 0.5603 0.2644 0.062 Uiso 1 1 calc R . .
H28B H 0.2798 0.6540 0.3189 0.062 Uiso 1 1 calc R . .
H28C H 0.2275 0.5798 0.2865 0.062 Uiso 1 1 calc R . .
O1 O 0.44482(11) 0.17877(9) 0.23436(8) 0.0151(2) Uani 1 1 d . . .
O2 O 0.52256(12) 0.29826(9) 0.05379(9) 0.0194(3) Uani 1 1 d . . .
O3 O 0.60765(13) 0.13153(9) 0.04885(9) 0.0219(3) Uani 1 1 d . . .
O4 O 0.26998(12) 0.28977(9) 0.12969(9) 0.0207(3) Uani 1 1 d . . .
O5 O 0.36107(13) 0.13493(9) 0.08521(9) 0.0216(3) Uani 1 1 d . . .
O6 O 0.62657(13) -0.01229(9) 0.21523(10) 0.0233(3) Uani 1 1 d . . .
O7 O 0.62495(12) 0.06237(10) 0.33405(9) 0.0214(3) Uani 1 1 d . . .
O8 O 0.36421(13) 0.00356(10) 0.25760(10) 0.0255(3) Uani 1 1 d . A .
O9 O 0.38911(13) 0.02230(10) 0.39447(9) 0.0233(3) Uani 1 1 d . A .
O10 O 0.51623(13) 0.26536(9) 0.35805(9) 0.0203(3) Uani 1 1 d . . .
O11 O 0.51282(12) 0.36486(9) 0.21773(9) 0.0185(3) Uani 1 1 d . . .
O12 O 0.27656(12) 0.22934(10) 0.41665(9) 0.0210(3) Uani 1 1 d . . .
O13 O 0.25805(12) 0.35857(9) 0.29761(9) 0.0184(3) Uani 1 1 d . . .
O14 O 0.33678(9) 0.46450(7) 0.11936(7) 0.0188(3) Uani 1 1 d . . .
H14A H 0.3546 0.4774 0.0559 0.023 Uiso 1 1 d R . .
H14B H 0.2568 0.4906 0.1405 0.023 Uiso 1 1 d R . .
O15 O 0.53124(9) -0.05240(7) 0.09067(7) 0.0261(3) Uani 1 1 d R . .
H15K H 0.5716 -0.0619 0.0422 0.031 Uiso 1 1 d R . .
H15L H 0.5332 -0.1161 0.1338 0.031 Uiso 1 1 d R . .
O16 O 0.45176(13) 0.11784(10) 0.50579(9) 0.0242(3) Uani 1 1 d . . .
H16K H 0.5105 0.0820 0.5236 0.029 Uiso 1 1 d R . .
H16L H 0.4254 0.1592 0.5385 0.029 Uiso 1 1 d R . .
O17 O 0.55641(16) 0.62897(11) 0.26939(12) 0.0390(4) Uani 1 1 d . . .
O18 O 0.5624(3) 0.78313(13) 0.22393(14) 0.0729(8) Uani 1 1 d . . .
O19 O 0.5544(2) 0.70043(12) 0.12366(13) 0.0479(5) Uani 1 1 d . . .
O20 O 0.37068(14) 0.49474(10) 0.93237(10) 0.0283(3) Uani 1 1 d . . .
H20E H 0.3956 0.4474 0.9146 0.034 Uiso 1 1 d R . .
H20F H 0.4165 0.5277 0.8942 0.034 Uiso 1 1 d R . .
O21 O 0.37149(18) 0.27736(14) 0.59598(12) 0.0504(5) Uani 1 1 d . . .
H21E H 0.4057 0.2906 0.6301 0.060 Uiso 1 1 d R . .
H21F H 0.3588 0.3265 0.5714 0.060 Uiso 1 1 d R . .
N1 N 0.55614(17) 0.70351(12) 0.20532(13) 0.0265(4) Uani 1 1 d . . .
N2 N 1.0775(2) 0.55432(17) 0.19309(16) 0.0476(5) Uani 1 1 d . . .
N3 N 0.2854(2) 0.46986(17) 0.47417(18) 0.0494(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8982(12) . ?
Fe1 O2 1.9918(13) . ?
Fe1 O13 2.0050(12) . ?
Fe1 O4 2.0250(12) . ?
Fe1 O11 2.0424(12) . ?
Fe1 O14 2.0683(9) . ?
Fe2 O1 1.9002(11) . ?
Fe2 O3 1.9968(13) . ?
Fe2 O6 2.0121(13) . ?
Fe2 O8 2.0312(13) . ?
Fe2 O5 2.0342(13) . ?
Fe2 O15 2.0634 . ?
Fe3 O1 1.8982(12) . ?
Fe3 O7 2.0023(13) . ?
Fe3 O10 2.0043(12) . ?
Fe3 O12 2.0158(13) . ?
Fe3 O9 2.0404(12) . ?
Fe3 O16 2.0485(12) . ?
C1 O3 1.265(2) . ?
C1 O2 1.266(2) . ?
C1 C2 1.511(3) . ?
C2 C4 1.514(3) . ?
C2 C3 1.521(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O4 1.260(2) . ?
C5 O5 1.266(2) . ?
C5 C6 1.521(3) . ?
C6 C7 1.522(3) . ?
C6 C8 1.524(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O6 1.258(2) . ?
C9 O7 1.269(2) . ?
C9 C10 1.509(3) . ?
C10 C12 1.493(4) . ?
C10 C11 1.498(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O8 1.247(2) . ?
C13 O9 1.272(2) . ?
C13 C14 1.504(18) . ?
C13 C14' 1.58(5) . ?
C14 C16 1.433(12) . ?
C14 C15 1.476(12) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14' C16' 1.29(4) . ?
C14' C15' 1.458(16) . ?
C14' H14' 1.0000 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 O10 1.258(2) . ?
C17 O11 1.270(2) . ?
C17 C18 1.516(2) . ?
C18 C20 1.516(3) . ?
C18 C19 1.526(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O12 1.257(2) . ?
C21 O13 1.266(2) . ?
C21 C22 1.513(3) . ?
C22 C24 1.514(3) . ?
C22 C23 1.529(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.136(3) . ?
C25 C26 1.451(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.128(3) . ?
C27 C28 1.448(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O14 H14A 0.8824 . ?
O14 H14B 0.8818 . ?
O15 H15K 0.7335 . ?
O15 H15L 0.9738 . ?
O16 H16K 0.8100 . ?
O16 H16L 0.7615 . ?
O17 N1 1.244(2) . ?
O18 N1 1.242(2) . ?
O19 N1 1.229(2) . ?
O20 H20E 0.7068 . ?
O20 H20F 0.8207 . ?
O21 H21E 0.8307 . ?
O21 H21F 0.6980 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 94.48(5) . . ?
O1 Fe1 O13 95.20(5) . . ?
O2 Fe1 O13 170.25(5) . . ?
O1 Fe1 O4 93.82(5) . . ?
O2 Fe1 O4 91.97(5) . . ?
O13 Fe1 O4 88.63(5) . . ?
O1 Fe1 O11 95.38(5) . . ?
O2 Fe1 O11 86.04(5) . . ?
O13 Fe1 O11 91.81(5) . . ?
O4 Fe1 O11 170.72(5) . . ?
O1 Fe1 O14 179.17(4) . . ?
O2 Fe1 O14 85.53(4) . . ?
O13 Fe1 O14 84.82(4) . . ?
O4 Fe1 O14 85.36(4) . . ?
O11 Fe1 O14 85.45(4) . . ?
O1 Fe2 O3 94.80(5) . . ?
O1 Fe2 O6 94.12(5) . . ?
O3 Fe2 O6 90.06(6) . . ?
O1 Fe2 O8 92.19(5) . . ?
O3 Fe2 O8 172.05(5) . . ?
O6 Fe2 O8 93.21(6) . . ?
O1 Fe2 O5 97.71(5) . . ?
O3 Fe2 O5 88.33(5) . . ?
O6 Fe2 O5 168.15(5) . . ?
O8 Fe2 O5 86.98(6) . . ?
O1 Fe2 O15 174.13(4) . . ?
O3 Fe2 O15 90.49(4) . . ?
O6 Fe2 O15 83.30(4) . . ?
O8 Fe2 O15 82.71(5) . . ?
O5 Fe2 O15 84.97(4) . . ?
O1 Fe3 O7 95.16(5) . . ?
O1 Fe3 O10 95.22(5) . . ?
O7 Fe3 O10 87.82(5) . . ?
O1 Fe3 O12 93.95(5) . . ?
O7 Fe3 O12 170.88(5) . . ?
O10 Fe3 O12 91.80(5) . . ?
O1 Fe3 O9 94.95(5) . . ?
O7 Fe3 O9 90.30(5) . . ?
O10 Fe3 O9 169.79(5) . . ?
O12 Fe3 O9 88.46(5) . . ?
O1 Fe3 O16 178.07(5) . . ?
O7 Fe3 O16 86.73(5) . . ?
O10 Fe3 O16 85.25(5) . . ?
O12 Fe3 O16 84.16(5) . . ?
O9 Fe3 O16 84.62(5) . . ?
O3 C1 O2 124.71(17) . . ?
O3 C1 C2 118.03(17) . . ?
O2 C1 C2 117.20(16) . . ?
C1 C2 C4 111.90(17) . . ?
C1 C2 C3 107.73(17) . . ?
C4 C2 C3 112.7(2) . . ?
C1 C2 H2 108.1 . . ?
C4 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 O5 124.66(16) . . ?
O4 C5 C6 118.30(17) . . ?
O5 C5 C6 117.03(15) . . ?
C5 C6 C7 112.65(16) . . ?
C5 C6 C8 108.77(18) . . ?
C7 C6 C8 111.1(2) . . ?
C5 C6 H6 108.1 . . ?
C7 C6 H6 108.1 . . ?
C8 C6 H6 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 O7 124.71(18) . . ?
O6 C9 C10 118.61(17) . . ?
O7 C9 C10 116.68(16) . . ?
C12 C10 C11 112.0(2) . . ?
C12 C10 C9 109.5(2) . . ?
C11 C10 C9 113.88(19) . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C9 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 O9 124.74(17) . . ?
O8 C13 C14 116.3(5) . . ?
O9 C13 C14 118.9(5) . . ?
O8 C13 C14' 121.6(12) . . ?
O9 C13 C14' 113.4(12) . . ?
C14 C13 C14' 9.6(15) . . ?
C16 C14 C15 114.7(9) . . ?
C16 C14 C13 116.0(10) . . ?
C15 C14 C13 113.2(9) . . ?
C16 C14 H14 103.6 . . ?
C15 C14 H14 103.6 . . ?
C13 C14 H14 103.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16' C14' C15' 129(3) . . ?
C16' C14' C13 118.2(18) . . ?
C15' C14' C13 103(3) . . ?
C16' C14' H14' 100.1 . . ?
C15' C14' H14' 100.1 . . ?
C13 C14' H14' 100.1 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O10 C17 O11 124.20(15) . . ?
O10 C17 C18 117.88(15) . . ?
O11 C17 C18 117.89(16) . . ?
C17 C18 C20 111.94(17) . . ?
C17 C18 C19 106.95(15) . . ?
C20 C18 C19 112.01(19) . . ?
C17 C18 H18 108.6 . . ?
C20 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O12 C21 O13 125.12(17) . . ?
O12 C21 C22 117.73(16) . . ?
O13 C21 C22 117.11(16) . . ?
C21 C22 C24 112.91(17) . . ?
C21 C22 C23 107.54(17) . . ?
C24 C22 C23 112.00(19) . . ?
C21 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 179.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 179.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Fe1 O1 Fe3 119.81(6) . . ?
Fe1 O1 Fe2 119.93(6) . . ?
Fe3 O1 Fe2 120.26(6) . . ?
C1 O2 Fe1 134.47(11) . . ?
C1 O3 Fe2 129.34(12) . . ?
C5 O4 Fe1 130.50(13) . . ?
C5 O5 Fe2 131.51(11) . . ?
C9 O6 Fe2 135.32(12) . . ?
C9 O7 Fe3 126.90(12) . . ?
C13 O8 Fe2 128.25(12) . . ?
C13 O9 Fe3 130.88(12) . . ?
C17 O10 Fe3 134.46(11) . . ?
C17 O11 Fe1 127.62(11) . . ?
C21 O12 Fe3 128.95(12) . . ?
C21 O13 Fe1 132.80(11) . . ?
Fe1 O14 H14A 117.7 . . ?
Fe1 O14 H14B 112.8 . . ?
H14A O14 H14B 105.3 . . ?
Fe2 O15 H15K 128.7 . . ?
Fe2 O15 H15L 114.2 . . ?
H15K O15 H15L 110.1 . . ?
Fe3 O16 H16K 123.2 . . ?
Fe3 O16 H16L 121.7 . . ?
H16K O16 H16L 103.0 . . ?
H20E O20 H20F 101.5 . . ?
H21E O21 H21F 94.8 . . ?
O19 N1 O18 118.81(17) . . ?
O19 N1 O17 122.82(16) . . ?
O18 N1 O17 118.31(17) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.090
