# 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_1
_audit_block_doi                 10.5517/cc12dpcj
_database_code_depnum_ccdc_archive 'CCDC 995297'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         
'C36 H32 Fe2 N8 O8, Cl O4, 4(C H4 O), Cl, 2(H2 O)'
_chemical_formula_sum            'C40 H52 Cl2 Fe2 N8 O18'
_chemical_formula_weight         1115.50
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.7106(11)
_cell_length_b                   12.6687(14)
_cell_length_c                   19.429(2)
_cell_angle_alpha                81.790(3)
_cell_angle_beta                 83.552(3)
_cell_angle_gamma                67.758(3)
_cell_volume                     2410.3(4)
_cell_formula_units_Z            2
_exptl_absorpt_coefficient_mu    0.794
_exptl_crystal_density_diffrn    1.5369
_exptl_crystal_description       diamond
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_exptl_crystal_F_000             1156.0
_diffrn_reflns_av_R_equivalents  0.0070
_diffrn_reflns_av_unetI/netI     0.0028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11332
_diffrn_reflns_theta_full        27.4470
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.06
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_radiation_type           'Mo K\a'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_ambient_temperature      120(2)
_cell_measurement_temperature    120(2)
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                11000
_reflns_number_total             11005
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4760
_refine_diff_density_min         -1.6456
_refine_diff_density_rms         0.1544
_refine_ls_d_res_high            0.7710
_refine_ls_d_res_low             19.1910
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   multi-scan
_refine_ls_number_constraints    90
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.1867
_refine_ls_shift/su_max          0.0307
_refine_ls_shift/su_mean         0.0260
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+10.9621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2032
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O13(H13a,H13b), O18(H18a,H18b)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C28(H28a,H28b), C10(H10a,H10b), C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N2(H2), N7(H7), N3(H3), C35(H35), C33(H33), C30(H30), C3(H3a), C4(H4),
  C5(H5), C7(H7a), C2(H2a), C32(H32), C15(H15), C25(H25), C23(H23), C22(H22),
 C20(H20), C21(H21), C17(H17), C16(H16), C14(H14), C12(H12), C34(H34)
2.d Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,
 H39c)
2.e Idealised tetrahedral OH refined as rotating group:
 O15(H15a), O14(H14a), O17(H17a), O16(H16a)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Fe1 Fe 0.49162(5) 0.31796(4) 0.41786(3) 0.01660(15) Uani 1.000000 .
Fe2 Fe 0.28687(5) 0.46891(4) 0.11658(3) 0.01719(15) Uani 1.000000 .
O8 O 0.3041(3) 0.3674(2) 0.04973(15) 0.0216(6) Uani 1.000000 .
O7 O 0.2250(3) 0.5480(2) 0.20893(15) 0.0216(6) Uani 1.000000 .
O3 O 0.4633(3) 0.3566(2) 0.16235(15) 0.0207(5) Uani 1.000000 .
O4 O 0.1665(3) 0.6010(2) 0.06572(15) 0.0212(6) Uani 1.000000 .
O1 O 0.3991(3) 0.2737(2) 0.49908(15) 0.0202(5) Uani 1.000000 .
O5 O 0.6545(3) 0.2684(2) 0.46397(15) 0.0213(6) Uani 1.000000 .
O6 O 0.3111(3) 0.4315(2) 0.37699(15) 0.0215(6) Uani 1.000000 .
O2 O 0.5950(3) 0.3119(2) 0.32034(15) 0.0229(6) Uani 1.000000 .
N5 N 0.5013(3) 0.4834(3) 0.41275(16) 0.0175(6) Uani 1.000000 .
N6 N 0.3872(3) 0.5706(3) 0.38582(18) 0.0198(6) Uani 1.000000 .
H6 H 0.3788(3) 0.6415(3) 0.38008(18) 0.0238(8) Uiso 1.000000 R
N1 N 0.4812(3) 0.1739(3) 0.37880(17) 0.0183(6) Uani 1.000000 .
N2 N 0.5503(4) 0.1552(3) 0.31429(18) 0.0227(7) Uani 1.000000 .
H2 H 0.5546(4) 0.0994(3) 0.29242(18) 0.0272(8) Uiso 1.000000 R
N7 N 0.1253(3) 0.4201(3) 0.24202(17) 0.0200(6) Uani 1.000000 .
H7 H 0.0771(3) 0.3915(3) 0.27142(17) 0.0239(8) Uiso 1.000000 R
N8 N 0.1859(3) 0.3734(3) 0.17973(16) 0.0168(6) Uani 1.000000 .
N3 N 0.5576(3) 0.4807(3) 0.10885(17) 0.0198(6) Uani 1.000000 .
H3 H 0.6251(3) 0.5023(3) 0.09884(17) 0.0238(8) Uiso 1.000000 R
N4 N 0.4311(3) 0.5426(3) 0.08305(17) 0.0172(6) Uani 1.000000 .
C35 C 0.3416(4) 0.2015(4) -0.0054(2) 0.0236(8) Uani 1.000000 .
H35 H 0.3721(4) 0.2341(4) -0.0466(2) 0.0283(9) Uiso 1.000000 R
C33 C 0.2954(5) 0.0415(4) 0.0583(3) 0.0297(9) Uani 1.000000 .
H33 H 0.2976(5) -0.0329(4) 0.0602(3) 0.0356(11) Uiso 1.000000 R
C31 C 0.2468(4) 0.2137(3) 0.1138(2) 0.0205(7) Uani 1.000000 .
C36 C 0.2975(4) 0.2639(3) 0.0529(2) 0.0197(7) Uani 1.000000 .
C30 C 0.1898(4) 0.2716(3) 0.1748(2) 0.0218(8) Uani 1.000000 .
H30 H 0.1545(4) 0.2345(3) 0.2121(2) 0.0261(9) Uiso 1.000000 R
C3 C 0.2294(4) 0.1055(3) 0.6070(2) 0.0217(8) Uani 1.000000 .
H3a H 0.1880(4) 0.1034(3) 0.6516(2) 0.0260(9) Uiso 1.000000 R
C4 C 0.2331(4) 0.0251(3) 0.5634(2) 0.0247(8) Uani 1.000000 .
H4 H 0.1933(4) -0.0287(3) 0.5779(2) 0.0297(10) Uiso 1.000000 R
C5 C 0.2983(4) 0.0287(3) 0.4981(2) 0.0247(8) Uani 1.000000 .
H5 H 0.3048(4) -0.0257(3) 0.4690(2) 0.0297(10) Uiso 1.000000 R
C6 C 0.3547(4) 0.1112(3) 0.4740(2) 0.0179(7) Uani 1.000000 .
C7 C 0.4230(4) 0.1059(3) 0.4059(2) 0.0198(7) Uani 1.000000 .
H7a H 0.4247(4) 0.0490(3) 0.3799(2) 0.0238(9) Uiso 1.000000 R
C2 C 0.2850(4) 0.1876(3) 0.5857(2) 0.0215(8) Uani 1.000000 .
H2a H 0.2811(4) 0.2394(3) 0.6161(2) 0.0258(9) Uiso 1.000000 R
C8 C 0.6094(4) 0.2281(3) 0.2884(2) 0.0212(8) Uani 1.000000 .
C32 C 0.2474(5) 0.1019(4) 0.1156(2) 0.0288(9) Uani 1.000000 .
H32 H 0.2151(5) 0.0684(4) 0.1558(2) 0.0345(11) Uiso 1.000000 R
C29 C 0.1492(4) 0.5129(3) 0.2515(2) 0.0196(7) Uani 1.000000 .
C18 C 0.1762(4) 0.6916(3) 0.0264(2) 0.0187(7) Uani 1.000000 .
C13 C 0.2985(4) 0.7112(3) 0.0131(2) 0.0191(7) Uani 1.000000 .
C15 C 0.1845(5) 0.8908(3) -0.0587(2) 0.0268(9) Uani 1.000000 .
H15 H 0.1873(5) 0.9561(3) -0.0865(2) 0.0322(10) Uiso 1.000000 R
C26 C 0.2935(4) 0.5364(3) 0.36983(19) 0.0183(7) Uani 1.000000 .
C27 C 0.1650(4) 0.6270(3) 0.3434(2) 0.0221(8) Uani 1.000000 .
H27a H 0.1140(4) 0.6707(3) 0.3812(2) 0.0265(9) Uiso 1.000000 R
H27b H 0.1874(4) 0.6793(3) 0.3072(2) 0.0265(9) Uiso 1.000000 R
C28 C 0.0773(4) 0.5742(4) 0.3141(2) 0.0222(8) Uani 1.000000 .
H28a H -0.0072(4) 0.6343(4) 0.3007(2) 0.0266(9) Uiso 1.000000 R
H28b H 0.0566(4) 0.5204(4) 0.3498(2) 0.0266(9) Uiso 1.000000 R
C25 C 0.6012(4) 0.5112(3) 0.4213(2) 0.0184(7) Uani 1.000000 .
H25 H 0.5909(4) 0.5881(3) 0.4125(2) 0.0221(8) Uiso 1.000000 R
C24 C 0.7295(4) 0.4282(3) 0.44399(19) 0.0179(7) Uani 1.000000 .
C23 C 0.8356(4) 0.4670(3) 0.4469(2) 0.0210(7) Uani 1.000000 .
H23 H 0.8198(4) 0.5448(3) 0.4368(2) 0.0252(9) Uiso 1.000000 R
C22 C 0.9623(4) 0.3920(4) 0.4643(2) 0.0240(8) Uani 1.000000 .
H22 H 1.0318(4) 0.4186(4) 0.4656(2) 0.0288(10) Uiso 1.000000 R
C19 C 0.7519(4) 0.3095(3) 0.46249(19) 0.0192(7) Uani 1.000000 .
C20 C 0.8834(4) 0.2346(3) 0.4798(2) 0.0221(8) Uani 1.000000 .
H20 H 0.9010(4) 0.1567(3) 0.4911(2) 0.0266(9) Uiso 1.000000 R
C11 C 0.5657(4) 0.3856(3) 0.15008(19) 0.0197(7) Uani 1.000000 .
C10 C 0.6992(4) 0.3152(4) 0.1798(2) 0.0239(8) Uani 1.000000 .
H10a H 0.7688(4) 0.2970(4) 0.1421(2) 0.0287(10) Uiso 1.000000 R
H10b H 0.7214(4) 0.3599(4) 0.2097(2) 0.0287(10) Uiso 1.000000 R
C21 C 0.9852(4) 0.2747(4) 0.4801(2) 0.0253(8) Uani 1.000000 .
H21 H 1.0710(4) 0.2235(4) 0.4910(2) 0.0303(10) Uiso 1.000000 R
C17 C 0.0584(4) 0.7737(4) -0.0052(2) 0.0263(9) Uani 1.000000 .
H17 H -0.0230(4) 0.7620(4) 0.0015(2) 0.0315(10) Uiso 1.000000 R
C16 C 0.0659(5) 0.8715(4) -0.0462(2) 0.0281(9) Uani 1.000000 .
H16 H -0.0119(5) 0.9251(4) -0.0655(2) 0.0338(11) Uiso 1.000000 R
C1 C 0.3479(4) 0.1937(3) 0.5180(2) 0.0173(7) Uani 1.000000 .
C9 C 0.6981(4) 0.2043(3) 0.2216(2) 0.0219(8) Uani 1.000000 .
H9a H 0.7896(4) 0.1554(3) 0.2328(2) 0.0263(9) Uiso 1.000000 R
H9b H 0.6650(4) 0.1639(3) 0.1937(2) 0.0263(9) Uiso 1.000000 R
C14 C 0.3006(4) 0.8111(3) -0.0292(2) 0.0232(8) Uani 1.000000 .
H14 H 0.3813(4) 0.8238(3) -0.0375(2) 0.0279(9) Uiso 1.000000 R
C12 C 0.4227(4) 0.6349(3) 0.04236(19) 0.0191(7) Uani 1.000000 .
H12 H 0.4998(4) 0.6525(3) 0.03160(19) 0.0230(9) Uiso 1.000000 R
C34 C 0.3400(4) 0.0925(4) -0.0020(2) 0.0263(8) Uani 1.000000 .
H34 H 0.3695(4) 0.0525(4) -0.0410(2) 0.0315(10) Uiso 1.000000 R
Cl1 Cl 0.06732(12) 0.02995(10) 0.31149(7) 0.0383(3) Uani 1.000000 .
O11 O 0.0476(6) 0.0051(6) 0.2453(3) 0.0807(17) Uani 1.000000 .
O10 O 0.1742(4) 0.0704(4) 0.3048(3) 0.0624(13) Uani 1.000000 .
O9 O -0.0560(4) 0.1134(3) 0.3363(2) 0.0443(9) Uani 1.000000 .
O12 O 0.0995(5) -0.0731(4) 0.3581(3) 0.0751(18) Uani 1.000000 .
O16 O 0.1769(5) 0.2009(5) 0.7681(3) 0.0647(13) Uani 1.000000 .
C40 C 0.0940(10) 0.2045(8) 0.8324(4) 0.095(4) Uani 1.000000 .
H40a H 0.003(2) 0.220(7) 0.8221(5) 0.143(5) Uiso 1.000000 GR
H40b H 0.128(5) 0.132(3) 0.860(2) 0.143(5) Uiso 1.000000 GR
H40c H 0.096(7) 0.264(5) 0.857(2) 0.143(5) Uiso 1.000000 GR
O15 O 0.7588(4) 0.5544(4) 0.1135(2) 0.0435(9) Uani 1.000000 .
H15a H 0.7612(5) 0.570(6) 0.1528(16) 0.0653(13) Uiso 1.000000 GR
C37 C 0.8937(6) 0.5054(7) 0.0835(4) 0.0545(16) Uani 1.000000 .
H37a H 0.8936(10) 0.465(4) 0.0452(18) 0.082(2) Uiso 1.000000 GR
H37b H 0.928(2) 0.5652(8) 0.067(3) 0.082(2) Uiso 1.000000 GR
H37c H 0.9504(13) 0.453(4) 0.1181(9) 0.082(2) Uiso 1.000000 GR
O17 O 0.4064(4) 0.0160(3) 0.7625(2) 0.0477(10) Uani 1.000000 .
C39 C 0.5053(10) 0.0484(12) 0.7672(7) 0.120(5) Uani 1.000000 .
O14 O 0.4816(7) 0.7355(6) 0.1583(3) 0.0873(18) Uani 1.000000 .
H14a H 0.5418(19) 0.696(10) 0.1840(15) 0.131(3) Uiso 1.000000 GR
C38 C 0.3625(10) 0.7666(8) 0.1954(4) 0.085(3) Uani 1.000000 .
H38a H 0.2906(11) 0.793(6) 0.1644(5) 0.128(4) Uiso 1.000000 GR
H38b H 0.357(3) 0.7021(19) 0.226(3) 0.128(4) Uiso 1.000000 GR
H38c H 0.354(3) 0.828(5) 0.222(3) 0.128(4) Uiso 1.000000 GR
Cl2 Cl 0.72234(15) 0.60101(11) 0.26615(7) 0.0456(3) Uani 1.000000 .
O18 O 0.9265(3) 0.3445(3) 0.28915(18) 0.0298(7) Uani 1.000000 .
O13 O 0.3686(4) 0.7909(3) 0.3858(2) 0.0345(7) Uani 1.000000 .
H17a H 0.3363(15) 0.062(4) 0.779(4) 0.0716(15) Uiso 1.000000 GR
H39a H 0.568(6) 0.029(8) 0.727(3) 0.180(7) Uiso 1.000000 GR
H39b H 0.4712(16) 0.1299(17) 0.769(6) 0.180(7) Uiso 1.000000 GR
H39c H 0.551(7) 0.010(7) 0.809(3) 0.180(7) Uiso 1.000000 GR
H13a H 0.352(6) 0.850(4) 0.356(3) 0.0518(11) Uiso 1.000000 G
H13b H 0.443(4) 0.778(5) 0.404(3) 0.0518(11) Uiso 1.000000 G
H16a H 0.177(9) 0.2652(19) 0.755(3) 0.097(2) Uiso 1.000000 GR
H18a H 0.845(2) 0.391(4) 0.291(3) 0.0447(10) Uiso 1.000000 G
H18b H 0.942(5) 0.302(4) 0.3277(15) 0.0447(10) Uiso 1.000000 G


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 1.898(3) . ?
Fe1 O5 1.898(3) . ?
Fe1 O6 2.086(3) . ?
Fe1 O2 2.080(3) . ?
Fe1 N5 2.125(3) . ?
Fe1 N1 2.118(3) . ?
Fe2 O8 1.902(3) . ?
Fe2 O7 2.099(3) . ?
Fe2 O3 2.090(3) . ?
Fe2 O4 1.902(3) . ?
Fe2 N8 2.100(3) . ?
Fe2 N4 2.092(3) . ?
O8 C36 1.332(5) . ?
O7 C29 1.248(5) . ?
O3 C11 1.272(5) . ?
O4 C18 1.317(5) . ?
O1 C1 1.316(5) . ?
O5 C19 1.326(5) . ?
O6 C26 1.258(5) . ?
O2 C8 1.257(5) . ?
N5 N6 1.394(4) . ?
N5 C25 1.280(5) . ?
N6 H6 0.8600 . ?
N6 C26 1.315(5) . ?
N1 N2 1.385(5) . ?
N1 C7 1.270(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.321(6) . ?
N7 H7 0.8600 . ?
N7 N8 1.405(4) . ?
N7 C29 1.334(5) . ?
N8 C30 1.291(5) . ?
N3 H3 0.8600 . ?
N3 N4 1.392(4) . ?
N3 C11 1.326(5) . ?
N4 C12 1.293(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.408(6) . ?
C35 C34 1.380(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.380(6) . ?
C33 C34 1.380(7) . ?
C31 C36 1.416(6) . ?
C31 C30 1.435(5) . ?
C31 C32 1.410(6) . ?
C30 H30 0.9300 . ?
C3 H3a 0.9300 . ?
C3 C4 1.401(6) . ?
C3 C2 1.377(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(6) . ?
C6 C7 1.436(5) . ?
C6 C1 1.419(5) . ?
C7 H7a 0.9300 . ?
C2 H2a 0.9300 . ?
C2 C1 1.415(5) . ?
C8 C9 1.514(5) . ?
C32 H32 0.9300 . ?
C29 C28 1.511(5) . ?
C18 C13 1.413(6) . ?
C18 C17 1.431(5) . ?
C13 C14 1.414(5) . ?
C13 C12 1.437(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(7) . ?
C15 C14 1.393(6) . ?
C26 C27 1.506(5) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.536(6) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C25 H25 0.9300 . ?
C25 C24 1.449(5) . ?
C24 C23 1.408(5) . ?
C24 C19 1.428(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.376(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.405(6) . ?
C19 C20 1.415(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(6) . ?
C11 C10 1.498(5) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C9 1.523(6) . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.399(6) . ?
C16 H16 0.9300 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C34 H34 0.9300 . ?
Cl1 O11 1.424(6) . ?
Cl1 O10 1.407(5) . ?
Cl1 O9 1.428(4) . ?
Cl1 O12 1.426(4) . ?
O16 C40 1.445(9) . ?
O16 H16a 0.8200 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
O15 H15a 0.8200 . ?
O15 C37 1.431(7) . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
O17 C39 1.290(11) . ?
O17 H17a 0.8200 . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?
O14 H14a 0.8200 . ?
O14 C38 1.339(10) . ?
C38 H38a 0.9600 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
O18 H18a 0.8500 . ?
O18 H18b 0.8500 . ?
O13 H13a 0.8500 . ?
O13 H13b 0.8500 . ?

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
O5 Fe1 O1 91.62(13) . . ?
O6 Fe1 O1 92.02(12) . . ?
O6 Fe1 O5 158.10(11) . . ?
O2 Fe1 O1 159.92(11) . . ?
O2 Fe1 O5 91.90(12) . . ?
O2 Fe1 O6 92.05(12) . . ?
N5 Fe1 O1 115.45(12) . . ?
N5 Fe1 O5 84.26(12) . . ?
N5 Fe1 O6 74.69(12) . . ?
N5 Fe1 O2 84.58(12) . . ?
N1 Fe1 O1 84.88(12) . . ?
N1 Fe1 O5 107.85(12) . . ?
N1 Fe1 O6 93.98(12) . . ?
N1 Fe1 O2 75.22(12) . . ?
N1 Fe1 N5 156.55(13) . . ?
O7 Fe2 O8 159.10(12) . . ?
O3 Fe2 O8 92.19(12) . . ?
O3 Fe2 O7 89.10(11) . . ?
O4 Fe2 O8 95.14(13) . . ?
O4 Fe2 O7 90.71(12) . . ?
O4 Fe2 O3 159.75(12) . . ?
N8 Fe2 O8 84.44(12) . . ?
N8 Fe2 O7 74.80(12) . . ?
N8 Fe2 O3 86.92(11) . . ?
N8 Fe2 O4 112.55(12) . . ?
N4 Fe2 O8 105.28(12) . . ?
N4 Fe2 O7 95.22(12) . . ?
N4 Fe2 O3 75.23(12) . . ?
N4 Fe2 O4 84.62(12) . . ?
N4 Fe2 N8 159.80(13) . . ?
C36 O8 Fe2 134.7(3) . . ?
C29 O7 Fe2 116.2(2) . . ?
C11 O3 Fe2 116.0(2) . . ?
C18 O4 Fe2 136.0(3) . . ?
C1 O1 Fe1 135.8(2) . . ?
C19 O5 Fe1 133.4(2) . . ?
C26 O6 Fe1 116.7(3) . . ?
C8 O2 Fe1 116.4(3) . . ?
N6 N5 Fe1 112.8(2) . . ?
C25 N5 Fe1 129.5(3) . . ?
C25 N5 N6 116.8(3) . . ?
H6 N6 N5 122.48(19) . . ?
C26 N6 N5 115.0(3) . . ?
C26 N6 H6 122.5(2) . . ?
N2 N1 Fe1 112.1(2) . . ?
C7 N1 Fe1 129.6(3) . . ?
C7 N1 N2 118.3(3) . . ?
H2 N2 N1 122.0(2) . . ?
C8 N2 N1 116.0(3) . . ?
C8 N2 H2 122.0(2) . . ?
N8 N7 H7 123.04(19) . . ?
C29 N7 H7 123.0(2) . . ?
C29 N7 N8 113.9(3) . . ?
N7 N8 Fe2 113.7(2) . . ?
C30 N8 Fe2 129.2(3) . . ?
C30 N8 N7 116.1(3) . . ?
N4 N3 H3 122.63(19) . . ?
C11 N3 H3 122.6(2) . . ?
C11 N3 N4 114.7(3) . . ?
N3 N4 Fe2 113.9(2) . . ?
C12 N4 Fe2 131.0(3) . . ?
C12 N4 N3 115.1(3) . . ?
C36 C35 H35 119.7(2) . . ?
C34 C35 H35 119.7(3) . . ?
C34 C35 C36 120.5(4) . . ?
C32 C33 H33 120.2(3) . . ?
C34 C33 H33 120.2(2) . . ?
C34 C33 C32 119.5(4) . . ?
C30 C31 C36 123.7(4) . . ?
C32 C31 C36 119.5(4) . . ?
C32 C31 C30 116.8(4) . . ?
C35 C36 O8 120.0(4) . . ?
C31 C36 O8 121.6(3) . . ?
C31 C36 C35 118.4(4) . . ?
C31 C30 N8 122.3(4) . . ?
H30 C30 N8 118.8(2) . . ?
H30 C30 C31 118.8(2) . . ?
C4 C3 H3a 119.0(2) . . ?
C2 C3 H3a 119.0(2) . . ?
C2 C3 C4 122.0(4) . . ?
H4 C4 C3 121.2(2) . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 H4 121.2(2) . . ?
H5 C5 C4 118.8(2) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8(2) . . ?
C7 C6 C5 118.1(3) . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 C7 122.3(3) . . ?
C6 C7 N1 124.1(3) . . ?
H7a C7 N1 117.9(2) . . ?
H7a C7 C6 117.9(2) . . ?
H2a C2 C3 119.8(2) . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2a 119.8(2) . . ?
N2 C8 O2 119.9(4) . . ?
C9 C8 O2 122.0(4) . . ?
C9 C8 N2 118.0(3) . . ?
C31 C32 C33 120.7(4) . . ?
H32 C32 C33 119.6(3) . . ?
H32 C32 C31 119.6(3) . . ?
N7 C29 O7 120.7(4) . . ?
C28 C29 O7 122.3(4) . . ?
C28 C29 N7 117.0(4) . . ?
C13 C18 O4 122.9(3) . . ?
C17 C18 O4 119.0(4) . . ?
C17 C18 C13 118.1(4) . . ?
C14 C13 C18 119.7(4) . . ?
C12 C13 C18 122.9(3) . . ?
C12 C13 C14 117.4(4) . . ?
C16 C15 H15 120.5(2) . . ?
C14 C15 H15 120.5(3) . . ?
C14 C15 C16 119.0(4) . . ?
N6 C26 O6 120.7(3) . . ?
C27 C26 O6 121.6(4) . . ?
C27 C26 N6 117.7(3) . . ?
H27a C27 C26 109.3(2) . . ?
H27b C27 C26 109.3(2) . . ?
H27b C27 H27a 107.9 . . ?
C28 C27 C26 111.7(3) . . ?
C28 C27 H27a 109.3(2) . . ?
C28 C27 H27b 109.3(2) . . ?
C27 C28 C29 111.0(3) . . ?
H28a C28 C29 109.4(2) . . ?
H28a C28 C27 109.4(2) . . ?
H28b C28 C29 109.4(2) . . ?
H28b C28 C27 109.4(2) . . ?
H28b C28 H28a 108.0 . . ?
H25 C25 N5 118.6(2) . . ?
C24 C25 N5 122.9(3) . . ?
C24 C25 H25 118.6(2) . . ?
C23 C24 C25 118.1(3) . . ?
C19 C24 C25 122.4(3) . . ?
C19 C24 C23 119.5(3) . . ?
H23 C23 C24 119.4(2) . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.4(2) . . ?
H22 C22 C23 120.5(2) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.5(2) . . ?
C24 C19 O5 122.4(3) . . ?
C20 C19 O5 119.8(3) . . ?
C20 C19 C24 117.8(4) . . ?
H20 C20 C19 119.4(2) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4(2) . . ?
N3 C11 O3 120.1(4) . . ?
C10 C11 O3 122.5(4) . . ?
C10 C11 N3 117.4(4) . . ?
H10a C10 C11 109.2(2) . . ?
H10b C10 C11 109.2(2) . . ?
H10b C10 H10a 107.9 . . ?
C9 C10 C11 112.2(3) . . ?
C9 C10 H10a 109.2(2) . . ?
C9 C10 H10b 109.2(2) . . ?
C20 C21 C22 121.2(4) . . ?
H21 C21 C22 119.4(2) . . ?
H21 C21 C20 119.4(2) . . ?
H17 C17 C18 120.1(2) . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1(3) . . ?
C17 C16 C15 122.0(4) . . ?
H16 C16 C15 119.0(2) . . ?
H16 C16 C17 119.0(3) . . ?
C6 C1 O1 123.1(3) . . ?
C2 C1 O1 119.0(3) . . ?
C2 C1 C6 117.9(3) . . ?
C10 C9 C8 111.1(3) . . ?
H9a C9 C8 109.4(2) . . ?
H9a C9 C10 109.4(2) . . ?
H9b C9 C8 109.4(2) . . ?
H9b C9 C10 109.4(2) . . ?
H9b C9 H9a 108.0 . . ?
C15 C14 C13 121.4(4) . . ?
H14 C14 C13 119.3(2) . . ?
H14 C14 C15 119.3(3) . . ?
C13 C12 N4 122.5(4) . . ?
H12 C12 N4 118.8(2) . . ?
H12 C12 C13 118.8(2) . . ?
C33 C34 C35 121.3(4) . . ?
H34 C34 C35 119.3(3) . . ?
H34 C34 C33 119.3(2) . . ?
O10 Cl1 O11 109.4(4) . . ?
O9 Cl1 O11 108.2(3) . . ?
O9 Cl1 O10 111.5(3) . . ?
O12 Cl1 O11 108.2(4) . . ?
O12 Cl1 O10 110.1(3) . . ?
O12 Cl1 O9 109.4(3) . . ?
H16a O16 C40 109.5 . . ?
H40a C40 O16 109.5 . . ?
H40b C40 O16 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 O16 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
C37 O15 H15a 109.5 . . ?
H37a C37 O15 109.5 . . ?
H37b C37 O15 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 O15 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H17a O17 C39 109.5 . . ?
H39a C39 O17 109.5 . . ?
H39b C39 O17 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 O17 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C38 O14 H14a 109.5 . . ?
H38a C38 O14 109.5 . . ?
H38b C38 O14 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 O14 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H18b O18 H18a 109.5 . . ?
H13b O13 H13a 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex2
_audit_block_doi                 10.5517/cc12dpdk
_database_code_depnum_ccdc_archive 'CCDC 995298'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 B2 F8 Fe2 N8 O10'
_chemical_formula_weight         1026.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   12.280(4)
_cell_length_b                   11.817(4)
_cell_length_c                   15.788(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.274(8)
_cell_angle_gamma                90
_cell_volume                     2175.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6248
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      65.49

_exptl_crystal_description       Diamond
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    6.229
_shelx_estimated_absorpt_T_min   0.180
_shelx_estimated_absorpt_T_max   0.294
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_T_max  0.198
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10079
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.740
_diffrn_reflns_theta_max         89.268
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4989
_reflns_number_gt                4217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+4.5635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4989
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.2064
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe3 Fe 0.0000 0.88724(9) 0.2500 0.0311(2) Uani 1 2 d S T P . .
Fe4 Fe 0.0000 0.32751(8) 0.2500 0.0296(2) Uani 1 2 d S T P . .
O1 O -0.0322(3) 0.2197(3) 0.1565(2) 0.0328(6) Uani 1 1 d . . . . .
O2 O -0.0267(3) 0.4512(3) 0.3347(2) 0.0370(7) Uani 1 1 d . . . . .
O3 O -0.0675(3) 0.7577(3) 0.3100(2) 0.0390(7) Uani 1 1 d . . . . .
O4 O 0.1011(3) 0.9901(3) 0.2294(2) 0.0422(8) Uani 1 1 d . . . . .
N1 N -0.1768(3) 0.3688(3) 0.1984(3) 0.0322(8) Uani 1 1 d . . . . .
N2 N -0.2128(3) 0.4536(3) 0.2461(2) 0.0304(7) Uani 1 1 d . . . . .
H2 H -0.2814 0.4803 0.2317 0.036 Uiso 1 1 calc R U . . .
N3 N 0.1005(3) 0.7652(3) 0.4205(3) 0.0326(8) Uani 1 1 d . . . . .
H3 H 0.1452 0.7435 0.4716 0.039 Uiso 1 1 calc R U . . .
N4 N 0.1313(3) 0.8484(3) 0.3685(3) 0.0346(8) Uani 1 1 d . . . . .
C4 C -0.1278(4) 0.4868(4) 0.3158(3) 0.0319(9) Uani 1 1 d . . . . .
C48 C -0.2536(5) 0.3350(4) 0.1263(3) 0.0402(10) Uani 1 1 d . . . . .
H48 H -0.3259 0.3682 0.1095 0.048 Uiso 1 1 calc R U . . .
C54 C -0.1226(4) 0.1949(4) 0.0888(3) 0.0287(8) Uani 1 1 d . . . . .
C55 C 0.2394(4) 0.8809(4) 0.3967(3) 0.0308(9) Uani 1 1 d . . . . .
H55 H 0.2896 0.8487 0.4478 0.037 Uiso 1 1 calc R U . . .
C58 C -0.0036(4) 0.7236(4) 0.3834(3) 0.0302(8) Uani 1 1 d . . . . .
C66 C -0.1080(4) 0.1064(4) 0.0277(3) 0.0365(10) Uani 1 1 d . . . . .
H66 H -0.0388 0.0678 0.0400 0.044 Uiso 1 1 calc R U . . .
C68 C 0.3731(4) 1.1438(5) 0.2751(3) 0.0417(11) Uani 1 1 d . . . . .
H68 H 0.4040 1.2037 0.2519 0.050 Uiso 1 1 calc R U . . .
C70 C -0.3198(5) 0.2188(5) -0.0084(4) 0.0443(11) Uani 1 1 d . . . . .
H70 H -0.3891 0.2575 -0.0216 0.053 Uiso 1 1 calc R U . . .
C72 C -0.0462(4) 0.6341(4) 0.4365(3) 0.0345(9) Uani 1 1 d . . . . .
H72A H 0.0131 0.5775 0.4588 0.041 Uiso 1 1 calc R U . . .
H72B H -0.0598 0.6701 0.4875 0.041 Uiso 1 1 calc R U . . .
C79 C 0.2072(3) 1.0214(4) 0.2687(3) 0.0265(8) Uani 1 1 d . . . . .
C85 C -0.1994(5) 0.0804(5) -0.0494(4) 0.0444(11) Uani 1 1 d . . . . .
H85 H -0.1889 0.0268 -0.0893 0.053 Uiso 1 1 calc R U . . .
C87 C 0.2589(4) 1.1144(4) 0.2348(3) 0.0313(9) Uani 1 1 d . . . . .
H87 H 0.2150 1.1549 0.1853 0.038 Uiso 1 1 calc R U . . .
C89 C -0.1555(4) 0.5761(4) 0.3810(3) 0.0375(10) Uani 1 1 d . . . . .
H89A H -0.2089 0.6322 0.3465 0.045 Uiso 1 1 calc R U . . .
H89B H -0.1912 0.5382 0.4200 0.045 Uiso 1 1 calc R U . . .
C90 C 0.2809(4) 0.9677(4) 0.3480(3) 0.0314(9) Uani 1 1 d . . . . .
C91 C -0.2294(4) 0.2456(4) 0.0705(3) 0.0352(9) Uani 1 1 d . . . . .
C96 C -0.3054(5) 0.1336(5) -0.0670(4) 0.0462(12) Uani 1 1 d . . . . .
H96 H -0.3662 0.1134 -0.1168 0.055 Uiso 1 1 calc R U . . .
C98 C 0.3965(4) 0.9979(4) 0.3846(3) 0.0366(9) Uani 1 1 d . . . . .
H98 H 0.4431 0.9581 0.4334 0.044 Uiso 1 1 calc R U . . .
C113 C 0.4423(5) 1.0860(5) 0.3491(4) 0.0425(11) Uani 1 1 d . . . . .
H113 H 0.5188 1.1064 0.3745 0.051 Uiso 1 1 calc R U . . .
F1 F 0.4199(6) 0.3207(6) 0.0131(5) 0.118(2) Uani 1 1 d . . . . .
F2 F 0.2709(4) 0.3128(4) 0.0678(3) 0.0801(12) Uani 1 1 d . . . . .
F3 F 0.4277(10) 0.3979(12) 0.1376(7) 0.213(6) Uani 1 1 d . . . . .
F4 F 0.3252(9) 0.4650(8) 0.0124(7) 0.187(5) Uani 1 1 d . . . . .
O10S O 0.4137(6) 0.5704(7) 0.3157(7) 0.129(3) Uani 1 1 d . . . . .
B1 B 0.354(2) 0.3813(19) 0.058(2) 0.172(10) 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
Fe3 O4 1.838(4) 2 ?
Fe3 O4 1.838(4) . ?
Fe3 N4 2.102(4) 2 ?
Fe3 N4 2.102(4) . ?
Fe3 O3 2.103(4) . ?
Fe3 O3 2.103(4) 2 ?
Fe4 O1 1.895(3) 2 ?
Fe4 O1 1.895(3) . ?
Fe4 O2 2.076(3) 2 ?
Fe4 O2 2.076(3) . ?
Fe4 N1 2.123(4) . ?
Fe4 N1 2.123(4) 2 ?
O1 C54 1.311(5) . ?
O2 C4 1.255(6) . ?
O3 C58 1.245(6) . ?
O4 C79 1.309(5) . ?
N1 C48 1.293(7) . ?
N1 N2 1.405(5) . ?
N2 C4 1.317(6) . ?
N2 H2 0.8600 . ?
N3 C58 1.323(6) . ?
N3 N4 1.406(5) . ?
N3 H3 0.8600 . ?
N4 C55 1.318(6) . ?
C4 C89 1.583(6) . ?
C48 C91 1.465(7) . ?
C48 H48 0.9300 . ?
C54 C91 1.387(6) . ?
C54 C66 1.471(6) . ?
C55 C90 1.465(6) . ?
C55 H55 0.9300 . ?
C58 C72 1.540(6) . ?
C66 C85 1.407(7) . ?
C66 H66 0.9300 . ?
C68 C113 1.390(8) . ?
C68 C87 1.390(7) . ?
C68 H68 0.9300 . ?
C70 C96 1.415(8) . ?
C70 C91 1.420(7) . ?
C70 H70 0.9300 . ?
C72 C89 1.517(7) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C79 C90 1.442(6) . ?
C79 C87 1.453(6) . ?
C85 C96 1.393(8) . ?
C85 H85 0.9300 . ?
C87 H87 0.9300 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C98 1.401(6) . ?
C96 H96 0.9300 . ?
C98 C113 1.383(7) . ?
C98 H98 0.9300 . ?
C113 H113 0.9300 . ?
F1 B1 1.43(2) . ?
F2 B1 1.35(2) . ?
F3 B1 1.31(3) . ?
F4 B1 1.21(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe3 O4 97.2(2) 2 . ?
O4 Fe3 N4 85.98(16) 2 2 ?
O4 Fe3 N4 111.03(15) . 2 ?
O4 Fe3 N4 111.03(15) 2 . ?
O4 Fe3 N4 85.98(16) . . ?
N4 Fe3 N4 154.8(2) 2 . ?
O4 Fe3 O3 91.02(15) 2 . ?
O4 Fe3 O3 160.90(14) . . ?
N4 Fe3 O3 86.65(15) 2 . ?
N4 Fe3 O3 74.98(15) . . ?
O4 Fe3 O3 160.90(14) 2 2 ?
O4 Fe3 O3 91.02(15) . 2 ?
N4 Fe3 O3 74.98(15) 2 2 ?
N4 Fe3 O3 86.65(14) . 2 ?
O3 Fe3 O3 86.57(19) . 2 ?
O1 Fe4 O1 95.5(2) 2 . ?
O1 Fe4 O2 159.83(13) 2 2 ?
O1 Fe4 O2 90.46(13) . 2 ?
O1 Fe4 O2 90.46(13) 2 . ?
O1 Fe4 O2 159.83(13) . . ?
O2 Fe4 O2 90.46(18) 2 . ?
O1 Fe4 N1 113.07(14) 2 . ?
O1 Fe4 N1 85.26(14) . . ?
O2 Fe4 N1 86.57(14) 2 . ?
O2 Fe4 N1 74.68(14) . . ?
O1 Fe4 N1 85.27(14) 2 2 ?
O1 Fe4 N1 113.07(14) . 2 ?
O2 Fe4 N1 74.68(14) 2 2 ?
O2 Fe4 N1 86.57(14) . 2 ?
N1 Fe4 N1 153.4(2) . 2 ?
C54 O1 Fe4 134.6(3) . . ?
C4 O2 Fe4 115.3(3) . . ?
C58 O3 Fe3 115.6(3) . . ?
C79 O4 Fe3 136.9(3) . . ?
C48 N1 N2 115.3(4) . . ?
C48 N1 Fe4 129.9(3) . . ?
N2 N1 Fe4 114.5(3) . . ?
C4 N2 N1 111.1(4) . . ?
C4 N2 H2 124.4 . . ?
N1 N2 H2 124.4 . . ?
C58 N3 N4 113.7(4) . . ?
C58 N3 H3 123.2 . . ?
N4 N3 H3 123.2 . . ?
C55 N4 N3 115.7(4) . . ?
C55 N4 Fe3 130.3(3) . . ?
N3 N4 Fe3 113.6(3) . . ?
O2 C4 N2 124.4(4) . . ?
O2 C4 C89 117.9(4) . . ?
N2 C4 C89 117.8(4) . . ?
N1 C48 C91 121.6(5) . . ?
N1 C48 H48 119.2 . . ?
C91 C48 H48 119.2 . . ?
O1 C54 C91 125.2(4) . . ?
O1 C54 C66 116.6(4) . . ?
C91 C54 C66 118.2(4) . . ?
N4 C55 C90 120.4(4) . . ?
N4 C55 H55 119.8 . . ?
C90 C55 H55 119.8 . . ?
O3 C58 N3 122.1(4) . . ?
O3 C58 C72 120.4(4) . . ?
N3 C58 C72 117.5(4) . . ?
C85 C66 C54 119.6(4) . . ?
C85 C66 H66 120.2 . . ?
C54 C66 H66 120.2 . . ?
C113 C68 C87 121.6(5) . . ?
C113 C68 H68 119.2 . . ?
C87 C68 H68 119.2 . . ?
C96 C70 C91 120.5(5) . . ?
C96 C70 H70 119.7 . . ?
C91 C70 H70 119.7 . . ?
C89 C72 C58 112.7(4) . . ?
C89 C72 H72A 109.1 . . ?
C58 C72 H72A 109.1 . . ?
C89 C72 H72B 109.1 . . ?
C58 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
O4 C79 C90 123.2(4) . . ?
O4 C79 C87 121.6(4) . . ?
C90 C79 C87 115.2(4) . . ?
C96 C85 C66 121.0(5) . . ?
C96 C85 H85 119.5 . . ?
C66 C85 H85 119.5 . . ?
C68 C87 C79 121.0(4) . . ?
C68 C87 H87 119.5 . . ?
C79 C87 H87 119.5 . . ?
C72 C89 C4 110.2(4) . . ?
C72 C89 H89A 109.6 . . ?
C4 C89 H89A 109.6 . . ?
C72 C89 H89B 109.6 . . ?
C4 C89 H89B 109.6 . . ?
H89A C89 H89B 108.1 . . ?
C98 C90 C79 121.6(4) . . ?
C98 C90 C55 115.9(4) . . ?
C79 C90 C55 122.5(4) . . ?
C54 C91 C70 121.0(4) . . ?
C54 C91 C48 122.9(4) . . ?
C70 C91 C48 116.0(5) . . ?
C85 C96 C70 119.4(5) . . ?
C85 C96 H96 120.3 . . ?
C70 C96 H96 120.3 . . ?
C113 C98 C90 120.9(5) . . ?
C113 C98 H98 119.6 . . ?
C90 C98 H98 119.6 . . ?
C98 C113 C68 119.5(5) . . ?
C98 C113 H113 120.3 . . ?
C68 C113 H113 120.3 . . ?
F4 B1 F3 116(2) . . ?
F4 B1 F2 118(3) . . ?
F3 B1 F2 108(2) . . ?
F4 B1 F1 102(2) . . ?
F3 B1 F1 103(2) . . ?
F2 B1 F1 108.7(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe4 O1 C54 118.1(4) 2 . . . ?
O2 Fe4 O1 C54 -81.2(4) 2 . . . ?
O2 Fe4 O1 C54 11.4(7) . . . . ?
N1 Fe4 O1 C54 5.3(4) . . . . ?
N1 Fe4 O1 C54 -154.7(4) 2 . . . ?
O4 Fe3 O4 C79 113.0(5) 2 . . . ?
N4 Fe3 O4 C79 -158.5(4) 2 . . . ?
N4 Fe3 O4 C79 2.3(4) . . . . ?
O3 Fe3 O4 C79 -1.8(8) . . . . ?
O3 Fe3 O4 C79 -84.2(4) 2 . . . ?
C48 N1 N2 C4 -176.8(4) . . . . ?
Fe4 N1 N2 C4 -2.2(4) . . . . ?
C58 N3 N4 C55 -171.0(4) . . . . ?
C58 N3 N4 Fe3 2.6(4) . . . . ?
Fe4 O2 C4 N2 -2.4(6) . . . . ?
Fe4 O2 C4 C89 176.6(3) . . . . ?
N1 N2 C4 O2 3.1(6) . . . . ?
N1 N2 C4 C89 -175.8(4) . . . . ?
N2 N1 C48 C91 -178.8(4) . . . . ?
Fe4 N1 C48 C91 7.6(7) . . . . ?
Fe4 O1 C54 C91 -3.1(7) . . . . ?
Fe4 O1 C54 C66 176.6(3) . . . . ?
N3 N4 C55 C90 -179.6(4) . . . . ?
Fe3 N4 C55 C90 8.1(6) . . . . ?
Fe3 O3 C58 N3 -0.9(5) . . . . ?
Fe3 O3 C58 C72 176.3(3) . . . . ?
N4 N3 C58 O3 -1.2(6) . . . . ?
N4 N3 C58 C72 -178.5(4) . . . . ?
O1 C54 C66 C85 -176.1(4) . . . . ?
C91 C54 C66 C85 3.7(7) . . . . ?
O3 C58 C72 C89 13.9(6) . . . . ?
N3 C58 C72 C89 -168.8(4) . . . . ?
Fe3 O4 C79 C90 3.8(7) . . . . ?
Fe3 O4 C79 C87 -175.8(3) . . . . ?
C54 C66 C85 C96 -2.9(8) . . . . ?
C113 C68 C87 C79 -0.1(7) . . . . ?
O4 C79 C87 C68 -177.4(4) . . . . ?
C90 C79 C87 C68 2.9(6) . . . . ?
C58 C72 C89 C4 76.1(5) . . . . ?
O2 C4 C89 C72 20.5(6) . . . . ?
N2 C4 C89 C72 -160.4(4) . . . . ?
O4 C79 C90 C98 175.3(4) . . . . ?
C87 C79 C90 C98 -5.1(6) . . . . ?
O4 C79 C90 C55 -6.4(7) . . . . ?
C87 C79 C90 C55 173.2(4) . . . . ?
N4 C55 C90 C98 178.7(4) . . . . ?
N4 C55 C90 C79 0.3(7) . . . . ?
O1 C54 C91 C70 175.2(4) . . . . ?
C66 C54 C91 C70 -4.5(7) . . . . ?
O1 C54 C91 C48 0.1(7) . . . . ?
C66 C54 C91 C48 -179.6(4) . . . . ?
C96 C70 C91 C54 4.6(8) . . . . ?
C96 C70 C91 C48 -180.0(5) . . . . ?
N1 C48 C91 C54 -2.7(7) . . . . ?
N1 C48 C91 C70 -178.0(5) . . . . ?
C66 C85 C96 C70 2.8(8) . . . . ?
C91 C70 C96 C85 -3.6(8) . . . . ?
C79 C90 C98 C113 4.4(7) . . . . ?
C55 C90 C98 C113 -174.0(4) . . . . ?
C90 C98 C113 C68 -1.3(7) . . . . ?
C87 C68 C113 C98 -0.9(8) . . . . ?

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_complex3
_audit_block_doi                 10.5517/cc12dpfl
_database_code_depnum_ccdc_archive 'CCDC 995299'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H48 Fe2 N10 O18.75'
_chemical_formula_weight         1068.57

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'

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

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

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

_cell_length_a                   12.1418(13)
_cell_length_b                   12.4085(13)
_cell_length_c                   15.8390(18)
_cell_angle_alpha                74.689(4)
_cell_angle_beta                 89.892(4)
_cell_angle_gamma                85.089(4)
_cell_volume                     2292.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9573
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.43

_exptl_crystal_description       DIAMOND
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1104.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63139
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         25.300
_diffrn_reflns_theta_full        25.300
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8326
_reflns_number_gt                5952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+35.4434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8326
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1818
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.97439(7) 0.68456(8) 0.59802(6) 0.0119(2) Uani 1 1 d . . . A 4
Fe2 Fe 0.54310(7) 0.68094(8) 0.81463(6) 0.0127(2) Uani 1 1 d . . . A 4
O16 O 0.4684(5) 0.9133(5) 0.4617(3) 0.0432(16) Uani 1 1 d . . . B 4
O19 O 1.0440(5) 0.2282(6) 0.7940(4) 0.0511(18) Uani 1 1 d . . . C 4
N7 N 0.5299(5) 0.7866(5) 0.6250(4) 0.0166(13) Uani 1 1 d . . . A 4
H7 H 0.5171 0.8348 0.5735 0.020 Uiso 1 1 calc R U . A 4
O4 O 0.8084(4) 0.6630(4) 0.5797(3) 0.0168(10) Uani 1 1 d . . . A 4
O6 O 0.7114(4) 0.6778(4) 0.8396(3) 0.0157(10) Uani 1 1 d . . . A 4
O8 O 0.9764(4) 0.7827(4) 0.4825(3) 0.0161(10) Uani 1 1 d . . . A 4
O1 O 0.5917(4) 0.6174(4) 0.7082(3) 0.0169(10) Uani 1 1 d . . . A 4
O2 O 0.5159(4) 0.7903(4) 0.8783(3) 0.0174(10) Uani 1 1 d . . . A 4
N6 N 0.5880(4) 0.5182(5) 0.8965(3) 0.0127(12) Uani 1 1 d . . . A 4
O7 O 0.9645(4) 0.6354(4) 0.7330(3) 0.0177(10) Uani 1 1 d . . . A 4
O5 O 0.3978(4) 0.6339(4) 0.8221(3) 0.0175(10) Uani 1 1 d . . . A 4
O3 O 1.1295(4) 0.6512(4) 0.6013(3) 0.0157(10) Uani 1 1 d . . . A 4
N8 N 0.5081(4) 0.8147(5) 0.7032(3) 0.0139(12) Uani 1 1 d . . . A 4
N4 N 0.9183(4) 0.8320(5) 0.6345(4) 0.0159(12) Uani 1 1 d . . . A 4
N5 N 0.7001(4) 0.5010(5) 0.9187(3) 0.0159(12) Uani 1 1 d . . . A 4
H5 H 0.7304 0.4370 0.9520 0.019 Uiso 1 1 calc R U . A 4
N3 N 0.9128(5) 0.8147(5) 0.7252(4) 0.0166(13) Uani 1 1 d . . . A 4
H3 H 0.8942 0.8691 0.7500 0.020 Uiso 1 1 calc R U . A 4
N1 N 0.9698(4) 0.5122(5) 0.6024(3) 0.0140(12) Uani 1 1 d . . . A 4
N2 N 0.8636(4) 0.4822(5) 0.5947(4) 0.0149(12) Uani 1 1 d . . . A 4
H2 H 0.8494 0.4128 0.5982 0.018 Uiso 1 1 calc R U . A 4
C36 C 0.8773(5) 0.9273(5) 0.5858(4) 0.0147(14) Uani 1 1 d . . . A 4
H36 H 0.8459 0.9816 0.6134 0.018 Uiso 1 1 calc R U . A 4
C37 C 0.5712(5) 0.6822(6) 0.6340(4) 0.0162(15) Uani 1 1 d . . . A 4
C38 C 1.1978(5) 0.5594(5) 0.6219(4) 0.0113(14) Uani 1 1 d . . . A 4
C39 C 1.2389(5) 0.3560(6) 0.6546(4) 0.0171(15) Uani 1 1 d . . . A 4
H39 H 1.2147 0.2836 0.6604 0.021 Uiso 1 1 calc R U . A 4
C40 C 0.5282(5) 0.4345(6) 0.9230(4) 0.0145(14) Uani 1 1 d . . . A 4
H40 H 0.5630 0.3658 0.9580 0.017 Uiso 1 1 calc R U . A 4
C41 C 0.3517(5) 0.5383(6) 0.8526(4) 0.0152(15) Uani 1 1 d . . . A 4
C42 C 0.4128(5) 0.4394(5) 0.9028(4) 0.0136(14) Uani 1 1 d . . . A 4
C43 C 0.2397(6) 0.5351(6) 0.8359(4) 0.0182(15) Uani 1 1 d . . . A 4
H43 H 0.1975 0.6014 0.8042 0.022 Uiso 1 1 calc R U . A 4
C44 C 0.9350(5) 0.6813(6) 0.8688(4) 0.0183(15) Uani 1 1 d . . . A 4
H44A H 0.8941 0.7439 0.8867 0.022 Uiso 1 1 calc R U . A 4
H44B H 1.0114 0.6724 0.8929 0.022 Uiso 1 1 calc R U . A 4
C45 C 0.9381(5) 0.7095(6) 0.7707(4) 0.0147(15) Uani 1 1 d . . . A 4
C46 C 0.7579(5) 0.5878(6) 0.8860(4) 0.0150(15) Uani 1 1 d . . . A 4
C48 C 1.0481(5) 0.4328(5) 0.6207(4) 0.0140(14) Uani 1 1 d . . . A 4
H48 H 1.0300 0.3580 0.6275 0.017 Uiso 1 1 calc R U . A 4
C49 C 0.4297(5) 0.9510(5) 0.7734(4) 0.0154(14) Uani 1 1 d . . . A 4
C50 C 1.1621(5) 0.4517(6) 0.6314(4) 0.0149(14) Uani 1 1 d . . . A 4
C51 C 0.4279(6) 0.9379(6) 0.9278(4) 0.0195(16) Uani 1 1 d . . . A 4
H51 H 0.4488 0.8984 0.9863 0.023 Uiso 1 1 calc R U . A 4
C52 C 0.4584(5) 0.9117(6) 0.6980(4) 0.0156(15) Uani 1 1 d . . . A 4
H52 H 0.4397 0.9599 0.6416 0.019 Uiso 1 1 calc R U . A 4
C9 C 0.7855(5) 0.5661(6) 0.5816(4) 0.0146(15) Uani 1 1 d . . . A 4
C54 C 0.6701(5) 0.5402(6) 0.5669(5) 0.0185(15) Uani 1 1 d . . . A 4
H54A H 0.6476 0.4825 0.6185 0.022 Uiso 1 1 calc R U . A 4
H54B H 0.6681 0.5092 0.5154 0.022 Uiso 1 1 calc R U . A 4
C55 C 0.1892(6) 0.4367(6) 0.8650(5) 0.0220(16) Uani 1 1 d . . . A 4
H55 H 0.1133 0.4355 0.8511 0.026 Uiso 1 1 calc R U . A 4
C56 C 0.4589(5) 0.8909(5) 0.8594(4) 0.0150(14) Uani 1 1 d . . . A 4
C57 C 1.3106(5) 0.5667(6) 0.6359(4) 0.0145(14) Uani 1 1 d . . . A 4
H57 H 1.3371 0.6383 0.6286 0.017 Uiso 1 1 calc R U . A 4
C58 C 0.2477(6) 0.3398(6) 0.9141(4) 0.0180(15) Uani 1 1 d . . . A 4
H58 H 0.2120 0.2729 0.9345 0.022 Uiso 1 1 calc R U . A 4
C59 C 0.8794(5) 0.5733(6) 0.9068(4) 0.0175(15) Uani 1 1 d . . . A 4
H59A H 0.9144 0.5130 0.8827 0.021 Uiso 1 1 calc R U . A 4
H59B H 0.8912 0.5499 0.9711 0.021 Uiso 1 1 calc R U . A 4
C60 C 0.3581(6) 0.3413(6) 0.9330(4) 0.0185(15) Uani 1 1 d . . . A 4
H60 H 0.3981 0.2750 0.9670 0.022 Uiso 1 1 calc R U . A 4
C61 C 0.8220(6) 1.0947(6) 0.3557(5) 0.0207(16) Uani 1 1 d . . . A 4
H61 H 0.7870 1.1660 0.3259 0.025 Uiso 1 1 calc R U . A 4
C62 C 1.3490(6) 0.3673(6) 0.6688(5) 0.0206(16) Uani 1 1 d . . . A 4
H62 H 1.4008 0.3031 0.6846 0.025 Uiso 1 1 calc R U . A 4
C63 C 0.3357(6) 1.1001(6) 0.8267(5) 0.0222(16) Uani 1 1 d . . . A 4
H63 H 0.2923 1.1699 0.8161 0.027 Uiso 1 1 calc R U . A 4
C75 C 0.6244(10) 0.2685(11) 0.7895(7) 0.071(4) Uani 1 1 d . . . D 4
H75A H 0.6190 0.3463 0.7535 0.107 Uiso 1 1 calc R U . D 4
H75B H 0.5500 0.2453 0.8042 0.107 Uiso 1 1 calc R U . D 4
H75C H 0.6620 0.2197 0.7569 0.107 Uiso 1 1 calc R U . D 4
O17 O 0.6835(7) 0.2603(8) 0.8652(6) 0.086(3) Uani 1 1 d . . . D 4
H17 H 0.7402 0.2157 0.8678 0.129 Uiso 1 1 calc R U . D 4
O15 O 0.3429(5) 0.9359(5) 0.3599(3) 0.0355(14) Uani 1 1 d . . . B 4
O14 O 0.3651(4) 0.7785(4) 0.4611(3) 0.0274(12) Uani 1 1 d . . . B 4
N9 N 0.3923(5) 0.8758(5) 0.4265(4) 0.0250(15) Uani 1 1 d . . . B 4
O10 O 0.8334(4) 0.2683(4) 0.6052(3) 0.0264(12) Uani 1 1 d G . . E 4
H10C H 0.7714 0.3002 0.5792 0.040 Uiso 1 1 d G U . E 4
H10D H 0.8204 0.2101 0.6473 0.040 Uiso 1 1 d G U . E 4
O13 O 0.8491(5) 0.9718(5) 0.8065(4) 0.0366(14) Uani 1 1 d . . . F 4
H13 H 0.8986 0.9694 0.8440 0.055 Uiso 1 1 calc R U . F 4
C87 C 0.7443(8) 0.9665(8) 0.8470(6) 0.042(2) Uani 1 1 d . . . F 4
H87A H 0.6856 0.9914 0.8019 0.062 Uiso 1 1 calc R U . F 4
H87B H 0.7393 1.0153 0.8866 0.062 Uiso 1 1 calc R U . F 4
H87C H 0.7358 0.8891 0.8803 0.062 Uiso 1 1 calc R U . F 4
C97 C 0.8766(5) 0.9555(6) 0.4919(4) 0.0167(15) Uani 1 1 d . . . A 4
C98 C 0.3679(6) 1.0565(6) 0.7587(5) 0.0202(16) Uani 1 1 d . . . A 4
H98 H 0.3483 1.0980 0.7005 0.024 Uiso 1 1 calc R U . A 4
C99 C 0.9254(5) 0.8826(6) 0.4440(4) 0.0159(15) Uani 1 1 d . . . A 4
C100 C 0.9207(6) 0.9187(6) 0.3526(4) 0.0195(16) Uani 1 1 d . . . A 4
H100 H 0.9536 0.8712 0.3196 0.023 Uiso 1 1 calc R U . A 4
C101 C 0.8270(5) 1.0610(6) 0.4461(5) 0.0200(16) Uani 1 1 d . . . A 4
H101 H 0.7960 1.1107 0.4781 0.024 Uiso 1 1 calc R U . A 4
C102 C 0.8689(6) 1.0228(6) 0.3093(5) 0.0228(16) Uani 1 1 d . . . A 4
H102 H 0.8656 1.0449 0.2471 0.027 Uiso 1 1 calc R U . A 4
C103 C 1.3829(5) 0.4732(6) 0.6596(4) 0.0169(15) Uani 1 1 d . . . A 4
H103 H 1.4584 0.4810 0.6702 0.020 Uiso 1 1 calc R U . A 4
C104 C 0.3678(6) 1.0402(6) 0.9116(5) 0.0209(16) Uani 1 1 d . . . A 4
H104 H 0.3476 1.0707 0.9591 0.025 Uiso 1 1 calc R U . A 4
C105 C 0.5888(5) 0.6441(6) 0.5516(4) 0.0175(15) Uani 1 1 d . . . A 4
H10A H 0.6170 0.7054 0.5055 0.021 Uiso 1 1 calc R U . A 4
H10B H 0.5170 0.6274 0.5306 0.021 Uiso 1 1 calc R U . A 4
O12 O 0.9090(10) 0.3614(9) 0.8043(8) 0.036(3) Uani 0.5 1 d . . P C 4
O9 O 0.8853(11) 0.1806(11) 0.8380(9) 0.049(3) Uani 0.5 1 d . . P C 4
O0AA O 0.1700(4) 0.6798(4) 0.9880(3) 0.0176(10) Uani 1 1 d . . . G 4
H0AA H 0.1336 0.6974 1.0282 0.026 Uiso 1 1 calc R U . G 4
C300 C 0.2061(7) 0.7779(7) 0.9302(6) 0.036(2) Uani 1 1 d . . . G 4
H30A H 0.2554 0.7567 0.8870 0.055 Uiso 1 1 calc R U . G 4
H30B H 0.2459 0.8190 0.9636 0.055 Uiso 1 1 calc R U . G 4
H30C H 0.1420 0.8257 0.8999 0.055 Uiso 1 1 calc R U . G 4
O13A O 0.9678(17) 0.2990(16) 0.8863(12) 0.049(4) Uani 0.5 1 d . . P C 4
N13A N 0.9663(18) 0.2343(17) 0.8384(14) 0.032(4) Uani 0.5 1 d . . P C 4
O21 O 0.0000 0.0000 0.0000 0.164(17) Uani 0.5 2 d S . P H 3
O21A O -0.0093(13) -0.0131(12) 0.1017(12) 0.073(5) Uani 0.5 1 d . . P I 4
O13B O 0.9893(17) 0.2461(15) 0.9220(11) 0.049(4) Uani 0.5 1 d . . P . .
N13 N 0.9802(19) 0.2861(16) 0.8361(15) 0.032(4) Uani 0.5 1 d . . P C .


_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 O3 1.891(4) . ?
Fe1 O8 1.913(5) . ?
Fe1 O7 2.069(5) . ?
Fe1 O4 2.086(5) . ?
Fe1 N4 2.119(6) . ?
Fe1 N1 2.127(6) . ?
Fe2 O5 1.899(5) . ?
Fe2 O2 1.901(5) . ?
Fe2 O6 2.078(4) . ?
Fe2 N8 2.095(5) . ?
Fe2 O1 2.105(4) . ?
Fe2 N6 2.118(5) . ?
O16 N9 1.262(8) . ?
O19 N13A 1.19(2) . ?
O19 N13 1.31(2) . ?
N7 C37 1.320(9) . ?
N7 N8 1.392(7) . ?
N7 H7 0.8800 . ?
O4 C9 1.250(8) . ?
O6 C46 1.251(8) . ?
O8 C99 1.328(8) . ?
O1 C37 1.249(8) . ?
O2 C56 1.335(8) . ?
N6 C40 1.297(9) . ?
N6 N5 1.390(7) . ?
O7 C45 1.242(8) . ?
O5 C41 1.328(8) . ?
O3 C38 1.318(8) . ?
N8 C52 1.282(9) . ?
N4 C36 1.289(9) . ?
N4 N3 1.398(8) . ?
N5 C46 1.325(9) . ?
N5 H5 0.8800 . ?
N3 C45 1.324(9) . ?
N3 H3 0.8800 . ?
N1 C48 1.284(8) . ?
N1 N2 1.387(7) . ?
N2 C9 1.321(9) . ?
N2 H2 0.8800 . ?
C36 C97 1.435(10) . ?
C36 H36 0.9500 . ?
C37 C105 1.509(9) . ?
C38 C57 1.401(9) . ?
C38 C50 1.411(9) . ?
C39 C62 1.381(10) . ?
C39 C50 1.412(9) . ?
C39 H39 0.9500 . ?
C40 C42 1.430(9) . ?
C40 H40 0.9500 . ?
C41 C43 1.392(10) . ?
C41 C42 1.420(9) . ?
C42 C60 1.407(10) . ?
C43 C55 1.382(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.501(9) . ?
C44 C59 1.530(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 C59 1.498(9) . ?
C48 C50 1.442(9) . ?
C48 H48 0.9500 . ?
C49 C56 1.399(10) . ?
C49 C98 1.415(10) . ?
C49 C52 1.436(9) . ?
C51 C104 1.372(10) . ?
C51 C56 1.395(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C9 C54 1.496(9) . ?
C54 C105 1.521(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C58 1.384(10) . ?
C55 H55 0.9500 . ?
C57 C103 1.362(10) . ?
C57 H57 0.9500 . ?
C58 C60 1.377(10) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60 0.9500 . ?
C61 C101 1.381(10) . ?
C61 C102 1.385(10) . ?
C61 H61 0.9500 . ?
C62 C103 1.382(10) . ?
C62 H62 0.9500 . ?
C63 C98 1.368(10) . ?
C63 C104 1.392(10) . ?
C63 H63 0.9500 . ?
C75 O17 1.374(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O17 H17 0.8400 . ?
O15 N9 1.241(8) . ?
O14 N9 1.258(8) . ?
O10 H10C 0.8700 . ?
O10 H10D 0.8700 . ?
O13 C87 1.422(10) . ?
O13 H13 0.8400 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C97 C101 1.403(10) . ?
C97 C99 1.419(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.398(10) . ?
C100 C102 1.389(10) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
O12 N13 1.22(3) . ?
O12 O13A 1.48(2) . ?
O12 N13A 1.62(2) . ?
O9 N13A 1.23(2) . ?
O9 N13 1.811(19) . ?
O0AA C300 1.419(9) . ?
O0AA H0AA 0.8400 . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
O13A O13B 0.770(19) . ?
O13A N13 0.86(3) . ?
O13A N13A 1.24(3) . ?
N13A N13 0.670(18) . ?
N13A O13B 1.40(3) . ?
O13B N13 1.32(3) . ?

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
O3 Fe1 O8 92.33(19) . . ?
O3 Fe1 O7 92.78(19) . . ?
O8 Fe1 O7 158.73(19) . . ?
O3 Fe1 O4 157.51(19) . . ?
O8 Fe1 O4 90.16(19) . . ?
O7 Fe1 O4 92.94(18) . . ?
O3 Fe1 N4 115.5(2) . . ?
O8 Fe1 N4 84.5(2) . . ?
O7 Fe1 N4 74.7(2) . . ?
O4 Fe1 N4 86.99(19) . . ?
O3 Fe1 N1 84.2(2) . . ?
O8 Fe1 N1 114.5(2) . . ?
O7 Fe1 N1 86.57(19) . . ?
O4 Fe1 N1 74.42(19) . . ?
N4 Fe1 N1 152.9(2) . . ?
O5 Fe2 O2 96.3(2) . . ?
O5 Fe2 O6 159.48(19) . . ?
O2 Fe2 O6 89.33(19) . . ?
O5 Fe2 N8 94.7(2) . . ?
O2 Fe2 N8 85.3(2) . . ?
O6 Fe2 N8 105.40(19) . . ?
O5 Fe2 O1 96.48(19) . . ?
O2 Fe2 O1 157.13(19) . . ?
O6 Fe2 O1 85.30(17) . . ?
N8 Fe2 O1 74.79(19) . . ?
O5 Fe2 N6 84.56(19) . . ?
O2 Fe2 N6 112.9(2) . . ?
O6 Fe2 N6 75.09(19) . . ?
N8 Fe2 N6 161.8(2) . . ?
O1 Fe2 N6 87.21(19) . . ?
C37 N7 N8 114.9(5) . . ?
C37 N7 H7 122.5 . . ?
N8 N7 H7 122.5 . . ?
C9 O4 Fe1 116.8(4) . . ?
C46 O6 Fe2 116.7(4) . . ?
C99 O8 Fe1 133.7(4) . . ?
C37 O1 Fe2 115.8(4) . . ?
C56 O2 Fe2 132.9(4) . . ?
C40 N6 N5 118.0(5) . . ?
C40 N6 Fe2 129.4(4) . . ?
N5 N6 Fe2 112.5(4) . . ?
C45 O7 Fe1 117.4(4) . . ?
C41 O5 Fe2 136.6(4) . . ?
C38 O3 Fe1 135.8(4) . . ?
C52 N8 N7 117.3(5) . . ?
C52 N8 Fe2 128.6(4) . . ?
N7 N8 Fe2 113.6(4) . . ?
C36 N4 N3 117.6(5) . . ?
C36 N4 Fe1 129.0(5) . . ?
N3 N4 Fe1 112.7(4) . . ?
C46 N5 N6 115.2(5) . . ?
C46 N5 H5 122.4 . . ?
N6 N5 H5 122.4 . . ?
C45 N3 N4 114.3(5) . . ?
C45 N3 H3 122.9 . . ?
N4 N3 H3 122.9 . . ?
C48 N1 N2 117.2(6) . . ?
C48 N1 Fe1 129.2(5) . . ?
N2 N1 Fe1 113.1(4) . . ?
C9 N2 N1 114.6(5) . . ?
C9 N2 H2 122.7 . . ?
N1 N2 H2 122.7 . . ?
N4 C36 C97 123.3(6) . . ?
N4 C36 H36 118.3 . . ?
C97 C36 H36 118.3 . . ?
O1 C37 N7 120.7(6) . . ?
O1 C37 C105 121.8(6) . . ?
N7 C37 C105 117.5(6) . . ?
O3 C38 C57 119.9(6) . . ?
O3 C38 C50 122.5(6) . . ?
C57 C38 C50 117.6(6) . . ?
C62 C39 C50 120.2(6) . . ?
C62 C39 H39 119.9 . . ?
C50 C39 H39 119.9 . . ?
N6 C40 C42 123.9(6) . . ?
N6 C40 H40 118.0 . . ?
C42 C40 H40 118.0 . . ?
O5 C41 C43 119.0(6) . . ?
O5 C41 C42 122.1(6) . . ?
C43 C41 C42 118.9(6) . . ?
C60 C42 C41 118.8(6) . . ?
C60 C42 C40 118.3(6) . . ?
C41 C42 C40 122.9(6) . . ?
C55 C43 C41 120.8(7) . . ?
C55 C43 H43 119.6 . . ?
C41 C43 H43 119.6 . . ?
C45 C44 C59 111.6(6) . . ?
C45 C44 H44A 109.3 . . ?
C59 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C59 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
O7 C45 N3 120.7(6) . . ?
O7 C45 C44 120.5(6) . . ?
N3 C45 C44 118.8(6) . . ?
O6 C46 N5 120.4(6) . . ?
O6 C46 C59 122.1(6) . . ?
N5 C46 C59 117.5(6) . . ?
N1 C48 C50 123.1(6) . . ?
N1 C48 H48 118.5 . . ?
C50 C48 H48 118.5 . . ?
C56 C49 C98 118.9(6) . . ?
C56 C49 C52 123.7(6) . . ?
C98 C49 C52 117.4(6) . . ?
C38 C50 C39 120.1(6) . . ?
C38 C50 C48 122.9(6) . . ?
C39 C50 C48 117.0(6) . . ?
C104 C51 C56 120.9(6) . . ?
C104 C51 H51 119.6 . . ?
C56 C51 H51 119.6 . . ?
N8 C52 C49 123.2(6) . . ?
N8 C52 H52 118.4 . . ?
C49 C52 H52 118.4 . . ?
O4 C9 N2 120.9(6) . . ?
O4 C9 C54 122.0(6) . . ?
N2 C9 C54 117.0(6) . . ?
C9 C54 C105 111.7(6) . . ?
C9 C54 H54A 109.3 . . ?
C105 C54 H54A 109.3 . . ?
C9 C54 H54B 109.3 . . ?
C105 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C43 C55 C58 120.9(7) . . ?
C43 C55 H55 119.6 . . ?
C58 C55 H55 119.6 . . ?
O2 C56 C51 118.8(6) . . ?
O2 C56 C49 122.3(6) . . ?
C51 C56 C49 118.9(6) . . ?
C103 C57 C38 121.4(6) . . ?
C103 C57 H57 119.3 . . ?
C38 C57 H57 119.3 . . ?
C60 C58 C55 119.5(7) . . ?
C60 C58 H58 120.3 . . ?
C55 C58 H58 120.3 . . ?
C46 C59 C44 112.0(6) . . ?
C46 C59 H59A 109.2 . . ?
C44 C59 H59A 109.2 . . ?
C46 C59 H59B 109.2 . . ?
C44 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C58 C60 C42 121.2(7) . . ?
C58 C60 H60 119.4 . . ?
C42 C60 H60 119.4 . . ?
C101 C61 C102 118.9(7) . . ?
C101 C61 H61 120.5 . . ?
C102 C61 H61 120.5 . . ?
C39 C62 C103 119.2(6) . . ?
C39 C62 H62 120.4 . . ?
C103 C62 H62 120.4 . . ?
C98 C63 C104 118.8(6) . . ?
C98 C63 H63 120.6 . . ?
C104 C63 H63 120.6 . . ?
O17 C75 H75A 109.5 . . ?
O17 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O17 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C75 O17 H17 109.5 . . ?
O15 N9 O14 120.6(6) . . ?
O15 N9 O16 119.9(6) . . ?
O14 N9 O16 119.4(6) . . ?
H10C O10 H10D 109.5 . . ?
C87 O13 H13 109.5 . . ?
O13 C87 H87A 109.5 . . ?
O13 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O13 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C101 C97 C99 119.1(6) . . ?
C101 C97 C36 117.9(6) . . ?
C99 C97 C36 123.0(6) . . ?
C63 C98 C49 121.4(6) . . ?
C63 C98 H98 119.3 . . ?
C49 C98 H98 119.3 . . ?
O8 C99 C100 118.9(6) . . ?
O8 C99 C97 122.7(6) . . ?
C100 C99 C97 118.3(6) . . ?
C102 C100 C99 121.1(6) . . ?
C102 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C61 C101 C97 121.8(7) . . ?
C61 C101 H101 119.1 . . ?
C97 C101 H101 119.1 . . ?
C61 C102 C100 120.7(7) . . ?
C61 C102 H102 119.6 . . ?
C100 C102 H102 119.6 . . ?
C57 C103 C62 121.5(6) . . ?
C57 C103 H103 119.2 . . ?
C62 C103 H103 119.2 . . ?
C51 C104 C63 121.0(6) . . ?
C51 C104 H104 119.5 . . ?
C63 C104 H104 119.5 . . ?
C37 C105 C54 111.8(6) . . ?
C37 C105 H10A 109.2 . . ?
C54 C105 H10A 109.2 . . ?
C37 C105 H10B 109.2 . . ?
C54 C105 H10B 109.2 . . ?
H10A C105 H10B 107.9 . . ?
O13A O12 N13A 47.0(12) . . ?
C300 O0AA H0AA 109.5 . . ?
O0AA C300 H30A 109.5 . . ?
O0AA C300 H30B 109.5 . . ?
H30A C300 H30B 109.5 . . ?
O0AA C300 H30C 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
O13B O13A N13 108(4) . . ?
O13B O13A N13A 85(3) . . ?
O13B O13A O12 155(4) . . ?
N13 O13A O12 55.8(19) . . ?
N13A O13A O12 72.7(16) . . ?
N13 N13A O19 85(3) . . ?
N13 N13A O9 142(5) . . ?
O19 N13A O9 122.9(17) . . ?
O19 N13A O13A 117.3(16) . . ?
O9 N13A O13A 120(2) . . ?
N13 N13A O13B 69(3) . . ?
O19 N13A O13B 115.7(18) . . ?
O9 N13A O13B 111.8(17) . . ?
O19 N13A O12 106.5(14) . . ?
O9 N13A O12 100.5(17) . . ?
O13A N13A O12 60.3(14) . . ?
O13B N13A O12 93.1(14) . . ?
O13A O13B N13A 62(3) . . ?
N13A N13 O13A 108(4) . . ?
N13A N13 O12 115(4) . . ?
O13A N13 O12 88(2) . . ?
N13A N13 O19 64(3) . . ?
O13A N13 O19 145(3) . . ?
O12 N13 O19 127(2) . . ?
N13A N13 O13B 83(4) . . ?
O12 N13 O13B 120(2) . . ?
O19 N13 O13B 112.9(19) . . ?
O13A N13 O9 101(2) . . ?
O12 N13 O9 91.5(14) . . ?
O19 N13 O9 84.2(10) . . ?
O13B N13 O9 87.0(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe2 O5 C41 -121.9(6) . . . . ?
O6 Fe2 O5 C41 -16.8(10) . . . . ?
N8 Fe2 O5 C41 152.3(6) . . . . ?
O1 Fe2 O5 C41 77.1(6) . . . . ?
N6 Fe2 O5 C41 -9.5(6) . . . . ?
O8 Fe1 O3 C38 -131.1(6) . . . . ?
O7 Fe1 O3 C38 69.6(6) . . . . ?
O4 Fe1 O3 C38 -35.0(9) . . . . ?
N4 Fe1 O3 C38 143.9(6) . . . . ?
N1 Fe1 O3 C38 -16.7(6) . . . . ?
C37 N7 N8 C52 -173.7(6) . . . . ?
C37 N7 N8 Fe2 -1.6(7) . . . . ?
C40 N6 N5 C46 176.7(6) . . . . ?
Fe2 N6 N5 C46 0.6(6) . . . . ?
C36 N4 N3 C45 168.5(6) . . . . ?
Fe1 N4 N3 C45 -3.2(6) . . . . ?
C48 N1 N2 C9 175.7(6) . . . . ?
Fe1 N1 N2 C9 3.3(6) . . . . ?
N3 N4 C36 C97 -179.4(6) . . . . ?
Fe1 N4 C36 C97 -9.3(10) . . . . ?
Fe2 O1 C37 N7 5.3(8) . . . . ?
Fe2 O1 C37 C105 -172.7(5) . . . . ?
N8 N7 C37 O1 -2.5(9) . . . . ?
N8 N7 C37 C105 175.6(5) . . . . ?
Fe1 O3 C38 C57 -165.4(5) . . . . ?
Fe1 O3 C38 C50 14.1(9) . . . . ?
N5 N6 C40 C42 -178.0(6) . . . . ?
Fe2 N6 C40 C42 -2.6(9) . . . . ?
Fe2 O5 C41 C43 -172.0(5) . . . . ?
Fe2 O5 C41 C42 8.8(10) . . . . ?
O5 C41 C42 C60 179.9(6) . . . . ?
C43 C41 C42 C60 0.7(9) . . . . ?
O5 C41 C42 C40 -1.0(10) . . . . ?
C43 C41 C42 C40 179.8(6) . . . . ?
N6 C40 C42 C60 177.7(6) . . . . ?
N6 C40 C42 C41 -1.4(10) . . . . ?
O5 C41 C43 C55 178.6(6) . . . . ?
C42 C41 C43 C55 -2.2(10) . . . . ?
Fe1 O7 C45 N3 2.8(8) . . . . ?
Fe1 O7 C45 C44 -176.8(4) . . . . ?
N4 N3 C45 O7 0.4(9) . . . . ?
N4 N3 C45 C44 180.0(5) . . . . ?
C59 C44 C45 O7 -44.1(8) . . . . ?
C59 C44 C45 N3 136.3(6) . . . . ?
Fe2 O6 C46 N5 -1.7(8) . . . . ?
Fe2 O6 C46 C59 178.2(5) . . . . ?
N6 N5 C46 O6 0.7(9) . . . . ?
N6 N5 C46 C59 -179.1(5) . . . . ?
N2 N1 C48 C50 -179.4(6) . . . . ?
Fe1 N1 C48 C50 -8.5(9) . . . . ?
O3 C38 C50 C39 -179.2(6) . . . . ?
C57 C38 C50 C39 0.3(9) . . . . ?
O3 C38 C50 C48 -1.0(10) . . . . ?
C57 C38 C50 C48 178.6(6) . . . . ?
C62 C39 C50 C38 0.5(10) . . . . ?
C62 C39 C50 C48 -177.9(6) . . . . ?
N1 C48 C50 C38 -0.5(10) . . . . ?
N1 C48 C50 C39 177.8(6) . . . . ?
N7 N8 C52 C49 179.2(6) . . . . ?
Fe2 N8 C52 C49 8.6(10) . . . . ?
C56 C49 C52 N8 4.2(10) . . . . ?
C98 C49 C52 N8 -175.5(6) . . . . ?
Fe1 O4 C9 N2 0.0(8) . . . . ?
Fe1 O4 C9 C54 -178.3(5) . . . . ?
N1 N2 C9 O4 -2.3(9) . . . . ?
N1 N2 C9 C54 176.1(5) . . . . ?
O4 C9 C54 C105 -1.0(9) . . . . ?
N2 C9 C54 C105 -179.3(6) . . . . ?
C41 C43 C55 C58 2.4(10) . . . . ?
Fe2 O2 C56 C51 161.9(5) . . . . ?
Fe2 O2 C56 C49 -18.4(9) . . . . ?
C104 C51 C56 O2 -178.9(6) . . . . ?
C104 C51 C56 C49 1.4(10) . . . . ?
C98 C49 C56 O2 179.2(6) . . . . ?
C52 C49 C56 O2 -0.6(10) . . . . ?
C98 C49 C56 C51 -1.2(10) . . . . ?
C52 C49 C56 C51 179.1(6) . . . . ?
O3 C38 C57 C103 178.1(6) . . . . ?
C50 C38 C57 C103 -1.5(9) . . . . ?
C43 C55 C58 C60 -1.0(10) . . . . ?
O6 C46 C59 C44 2.9(9) . . . . ?
N5 C46 C59 C44 -177.3(6) . . . . ?
C45 C44 C59 C46 -69.3(7) . . . . ?
C55 C58 C60 C42 -0.4(10) . . . . ?
C41 C42 C60 C58 0.6(9) . . . . ?
C40 C42 C60 C58 -178.6(6) . . . . ?
C50 C39 C62 C103 -0.3(10) . . . . ?
N4 C36 C97 C101 178.5(6) . . . . ?
N4 C36 C97 C99 -2.8(10) . . . . ?
C104 C63 C98 C49 2.0(11) . . . . ?
C56 C49 C98 C63 -0.5(10) . . . . ?
C52 C49 C98 C63 179.3(6) . . . . ?
Fe1 O8 C99 C100 -162.3(5) . . . . ?
Fe1 O8 C99 C97 18.7(9) . . . . ?
C101 C97 C99 O8 178.2(6) . . . . ?
C36 C97 C99 O8 -0.6(10) . . . . ?
C101 C97 C99 C100 -0.8(9) . . . . ?
C36 C97 C99 C100 -179.5(6) . . . . ?
O8 C99 C100 C102 -179.6(6) . . . . ?
C97 C99 C100 C102 -0.6(10) . . . . ?
C102 C61 C101 C97 -1.1(10) . . . . ?
C99 C97 C101 C61 1.6(10) . . . . ?
C36 C97 C101 C61 -179.6(6) . . . . ?
C101 C61 C102 C100 -0.3(10) . . . . ?
C99 C100 C102 C61 1.2(11) . . . . ?
C38 C57 C103 C62 1.8(10) . . . . ?
C39 C62 C103 C57 -0.9(10) . . . . ?
C56 C51 C104 C63 0.1(11) . . . . ?
C98 C63 C104 C51 -1.8(11) . . . . ?
O1 C37 C105 C54 -21.3(9) . . . . ?
N7 C37 C105 C54 160.6(6) . . . . ?
C9 C54 C105 C37 -70.2(7) . . . . ?
N13 O12 O13A O13B -54(8) . . . . ?
N13A O12 O13A O13B -25(8) . . . . ?
N13A O12 O13A N13 29(2) . . . . ?
N13 O12 O13A N13A -29(2) . . . . ?
N13 O19 N13A O9 153(5) . . . . ?
N13 O19 N13A O13A -27(2) . . . . ?
N13 O19 N13A O13B -64(3) . . . . ?
N13 O19 N13A O12 38(3) . . . . ?
N13 O9 N13A O19 -132(8) . . . . ?
N13 O9 N13A O13A 48(6) . . . . ?
N13 O9 N13A O13B 84(7) . . . . ?
N13 O9 N13A O12 -14(6) . . . . ?
O13B O13A N13A N13 -139(6) . . . . ?
O12 O13A N13A N13 51(5) . . . . ?
O13B O13A N13A O19 -96(3) . . . . ?
N13 O13A N13A O19 43(4) . . . . ?
O12 O13A N13A O19 94(2) . . . . ?
O13B O13A N13A O9 85(3) . . . . ?
N13 O13A N13A O9 -137(6) . . . . ?
O12 O13A N13A O9 -85(2) . . . . ?
N13 O13A N13A O13B 139(6) . . . . ?
O12 O13A N13A O13B -170(3) . . . . ?
O13B O13A N13A O12 170(3) . . . . ?
N13 O13A N13A O12 -51(5) . . . . ?
O13A O12 N13A N13 -49(4) . . . . ?
N13 O12 N13A O19 -63(4) . . . . ?
O13A O12 N13A O19 -112.5(18) . . . . ?
N13 O12 N13A O9 167(5) . . . . ?
O13A O12 N13A O9 118(2) . . . . ?
N13 O12 N13A O13A 49(4) . . . . ?
N13 O12 N13A O13B 55(4) . . . . ?
O13A O12 N13A O13B 5.5(17) . . . . ?
N13A O13A O13B N13 21(3) . . . . ?
O12 O13A O13B N13 44(7) . . . . ?
N13 O13A O13B N13A -21(3) . . . . ?
O12 O13A O13B N13A 24(7) . . . . ?
N13 N13A O13B O13A 28(4) . . . . ?
O19 N13A O13B O13A 101(3) . . . . ?
O9 N13A O13B O13A -111(3) . . . . ?
O12 N13A O13B O13A -9(3) . . . . ?
O19 N13A O13B N13 73(3) . . . . ?
O9 N13A O13B N13 -139(5) . . . . ?
O13A N13A O13B N13 -28(4) . . . . ?
O12 N13A O13B N13 -37(3) . . . . ?
O19 N13A N13 O13A -143(3) . . . . ?
O9 N13A N13 O13A 76(7) . . . . ?
O13B N13A N13 O13A -23(3) . . . . ?
O12 N13A N13 O13A 97(4) . . . . ?
O19 N13A N13 O12 121(3) . . . . ?
O9 N13A N13 O12 -20(8) . . . . ?
O13A N13A N13 O12 -97(4) . . . . ?
O13B N13A N13 O12 -119(3) . . . . ?
O9 N13A N13 O19 -141(6) . . . . ?
O13A N13A N13 O19 143(3) . . . . ?
O13B N13A N13 O19 119.9(13) . . . . ?
O12 N13A N13 O19 -121(3) . . . . ?
O19 N13A N13 O13B -119.9(13) . . . . ?
O9 N13A N13 O13B 99(6) . . . . ?
O13A N13A N13 O13B 23(3) . . . . ?
O12 N13A N13 O13B 119(3) . . . . ?
O19 N13A N13 O9 141(6) . . . . ?
O13A N13A N13 O9 -76(7) . . . . ?
O13B N13A N13 O9 -99(6) . . . . ?
O12 N13A N13 O9 20(8) . . . . ?
O13B O13A N13 N13A 44(6) . . . . ?
O12 O13A N13 N13A -116(5) . . . . ?
O13B O13A N13 O12 159(3) . . . . ?
N13A O13A N13 O12 116(5) . . . . ?
O13B O13A N13 O19 -27(6) . . . . ?
N13A O13A N13 O19 -70(5) . . . . ?
O12 O13A N13 O19 174(4) . . . . ?
N13A O13A N13 O13B -44(6) . . . . ?
O12 O13A N13 O13B -159(3) . . . . ?
O13B O13A N13 O9 68(4) . . . . ?
N13A O13A N13 O9 24(4) . . . . ?
O12 O13A N13 O9 -91.2(16) . . . . ?
O13A O12 N13 N13A 109(5) . . . . ?
N13A O12 N13 O13A -109(5) . . . . ?
O13A O12 N13 O19 -176(3) . . . . ?
N13A O12 N13 O19 76(4) . . . . ?
O13A O12 N13 O13B 13(2) . . . . ?
N13A O12 N13 O13B -96(5) . . . . ?
O13A O12 N13 O9 100(2) . . . . ?
N13A O12 N13 O9 -8(4) . . . . ?
N13A O19 N13 O13A 85(5) . . . . ?
N13A O19 N13 O12 -103(4) . . . . ?
N13A O19 N13 O13B 69(3) . . . . ?
N13A O19 N13 O9 -15(3) . . . . ?
O13A O13B N13 N13A -138(6) . . . . ?
N13A O13B N13 O13A 138(6) . . . . ?
O13A O13B N13 O12 -24(4) . . . . ?
N13A O13B N13 O12 114(4) . . . . ?
O13A O13B N13 O19 164(4) . . . . ?
N13A O13B N13 O19 -58(3) . . . . ?
O13A O13B N13 O9 -114(4) . . . . ?
N13A O13B N13 O9 24(3) . . . . ?
N13A O9 N13 O13A -110(8) . . . . ?
N13A O9 N13 O12 162(8) . . . . ?
N13A O9 N13 O19 35(6) . . . . ?
N13A O9 N13 O13B -79(7) . . . . ?

_refine_diff_density_max         1.658
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.121

####################################################################### 
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# 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_Complex4
_audit_block_doi                 10.5517/cc12dpgm
_database_code_depnum_ccdc_archive 'CCDC 995300'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H50 Cl2 Fe2 N8 O14'
_chemical_formula_weight         1025.44

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8832(6)
_cell_length_b                   13.5040(6)
_cell_length_c                   15.2650(7)
_cell_angle_alpha                106.9900(17)
_cell_angle_beta                 92.5610(17)
_cell_angle_gamma                113.645(2)
_cell_volume                     2286.53(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14028
_cell_measurement_theta_min      26.37
_cell_measurement_theta_max      2.50


_exptl_crystal_description       Diamond
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12574
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measured_fraction_theta_full 1.00
_diffrn_reflns_Laue_measured_fraction_max 1.00
_diffrn_reflns_Laue_measured_fraction_full 1.00
_diffrn_reflns_point_group_measured_fraction_max 1.00
_diffrn_reflns_point_group_measured_fraction_full 1.00
_reflns_number_total             9336
_reflns_number_gt                6862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+2.5661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9336
_refine_ls_number_parameters     612
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O15 O 0.7250(4) 0.8064(4) 0.0046(2) 0.0378(9) Uani 0.65 1 d G . P . .
H H 0.7329 0.7792 0.0482 0.057 Uiso 1 1 d G U . . .
HA H 0.7710 0.8794 0.0227 0.057 Uiso 1 1 d G U . . .
Fe1 Fe 0.75046(3) 0.21591(4) 0.91935(3) 0.01684(11) Uani 1 1 d . U . . .
Fe2 Fe 0.68310(3) -0.17156(4) 0.54632(3) 0.01833(11) Uani 1 1 d . U . . .
Cl1 Cl 0.77893(7) 0.72183(8) 0.16285(6) 0.03404(19) Uani 1 1 d . . . . .
Cl2 Cl 0.93769(7) 0.15230(7) 0.28724(5) 0.02850(18) Uani 1 1 d . . . . .
O1 O 0.74178(17) 0.19611(19) 1.03806(13) 0.0228(4) Uani 1 1 d . U . . .
O2 O 0.69283(17) 0.17450(19) 0.77658(13) 0.0219(4) Uani 1 1 d . U . . .
O3 O 0.61982(18) -0.04602(19) 0.59463(13) 0.0225(4) Uani 1 1 d . U . . .
O4 O 0.78112(19) -0.23669(19) 0.49399(15) 0.0259(5) Uani 1 1 d . U . . .
O5 O 0.77314(18) 0.37026(19) 0.94996(14) 0.0241(4) Uani 1 1 d . U . . .
O6 O 0.79073(16) 0.07440(18) 0.88048(13) 0.0188(4) Uani 1 1 d . U . . .
O7 O 0.79107(17) -0.09252(18) 0.67834(13) 0.0211(4) Uani 1 1 d . U . . .
O8 O 0.54654(18) -0.26632(19) 0.45504(14) 0.0262(5) Uani 1 1 d . U . . .
O9 O 0.3692(4) 0.4782(4) 0.7538(4) 0.0921(15) Uani 1 1 d . U . . .
HB H 0.3263 0.4076 0.7393 0.138 Uiso 1 1 calc R U . . .
O10 O 0.7994(2) 0.2125(2) 0.43092(16) 0.0325(5) Uani 1 1 d . U . . .
HC H 0.8392 0.1989 0.3911 0.049 Uiso 1 1 calc R U . . .
O11 O 0.6074(3) 0.6360(3) 0.82851(18) 0.0433(6) Uani 1 1 d G . . . .
HD H 0.5375 0.5834 0.8206 0.065 Uiso 1 1 d G U . . .
HE H 0.6316 0.6773 0.8873 0.065 Uiso 1 1 d G U . . .
O12 O 0.2928(2) 0.0741(2) 0.75623(17) 0.0346(5) Uani 1 1 d G . . . .
HF H 0.2342 0.0099 0.7510 0.052 Uiso 1 1 d G U . . .
HG H 0.2725 0.1301 0.7726 0.052 Uiso 1 1 d G U . . .
O13 O 0.8467(3) 0.0428(2) 0.06396(16) 0.0434(7) Uani 1 1 d G . . . .
HH H 0.8688 0.0721 0.1242 0.065 Uiso 1 1 d G U . . .
HI H 0.8128 0.0794 0.0456 0.065 Uiso 1 1 d G U . . .
N1 N 0.5686(2) 0.1490(2) 0.90229(15) 0.0186(5) Uani 1 1 d . U . . .
N2 N 0.5164(2) 0.1298(2) 0.81346(15) 0.0204(5) Uani 1 1 d . U . . .
HJ H 0.4423 0.1100 0.7987 0.025 Uiso 1 1 calc R U . . .
N3 N 0.7312(2) 0.0420(2) 0.50617(16) 0.0193(5) Uani 1 1 d . U . . .
HK H 0.7564 0.0975 0.4823 0.023 Uiso 1 1 calc R U . . .
N4 N 0.7665(2) -0.0460(2) 0.48566(15) 0.0184(5) Uani 1 1 d . U . . .
N5 N 0.9217(2) 0.2804(2) 0.89401(15) 0.0186(5) Uani 1 1 d . U . . .
N6 N 0.9678(2) 0.2010(2) 0.87959(16) 0.0190(5) Uani 1 1 d . U . . .
HL H 1.0407 0.2193 0.8759 0.023 Uiso 1 1 calc R U . . .
N7 N 0.6715(2) -0.2460(2) 0.71023(15) 0.0186(5) Uani 1 1 d . U . . .
HM H 0.6523 -0.2873 0.7471 0.022 Uiso 1 1 calc R U . . .
N8 N 0.6031(2) -0.2777(2) 0.62471(15) 0.0180(5) Uani 1 1 d . U . . .
C1 C 0.6600(3) 0.1745(3) 1.08960(19) 0.0195(6) Uani 1 1 d . U . . .
C2 C 0.6909(3) 0.1811(3) 1.18176(19) 0.0251(6) Uani 1 1 d . U . . .
HN H 0.7691 0.2035 1.2061 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6085(3) 0.1555(3) 1.2370(2) 0.0254(7) Uani 1 1 d . U . . .
HO H 0.6309 0.1604 1.2988 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4930(3) 0.1226(3) 1.2032(2) 0.0251(6) Uani 1 1 d . U . . .
HP H 0.4368 0.1041 1.2413 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4613(3) 0.1171(3) 1.1140(2) 0.0227(6) Uani 1 1 d . U . . .
HQ H 0.3827 0.0951 1.0909 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5437(2) 0.1439(3) 1.05615(18) 0.0185(6) Uani 1 1 d . U . . .
C7 C 0.5016(2) 0.1301(3) 0.96220(18) 0.0198(6) Uani 1 1 d . U . . .
HR H 0.4215 0.1063 0.9435 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5869(3) 0.1436(3) 0.75242(19) 0.0192(6) Uani 1 1 d . U . . .
C9 C 0.5325(3) 0.1182(3) 0.65438(19) 0.0223(6) Uani 1 1 d . U . . .
HS H 0.4968 0.1710 0.6549 0.027 Uiso 1 1 calc R U . . .
HT H 0.4705 0.0388 0.6308 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6189(3) 0.1311(3) 0.58846(19) 0.0221(6) Uani 1 1 d . U . . .
HU H 0.5836 0.1329 0.5303 0.027 Uiso 1 1 calc R U . . .
HV H 0.6875 0.2054 0.6178 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6567(2) 0.0363(3) 0.56426(18) 0.0193(6) Uani 1 1 d . U . . .
C12 C 0.8486(2) -0.0354(3) 0.43748(18) 0.0188(6) Uani 1 1 d . U . . .
HW H 0.8774 0.0287 0.4166 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8978(2) -0.1160(3) 0.41430(18) 0.0196(6) Uani 1 1 d . U . . .
C14 C 0.9874(3) -0.0938(3) 0.36312(18) 0.0223(6) Uani 1 1 d . U . . .
HX H 1.0105 -0.0289 0.3433 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0425(3) -0.1644(3) 0.34100(19) 0.0258(7) Uani 1 1 d . U . . .
HY H 1.1036 -0.1479 0.3070 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0074(3) -0.2603(3) 0.3692(2) 0.0289(7) Uani 1 1 d . U . . .
HZ H 1.0442 -0.3099 0.3533 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9198(3) -0.2844(3) 0.4200(2) 0.0275(7) Uani 1 1 d . U . . .
H0AA H 0.8973 -0.3501 0.4387 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8633(3) -0.2121(3) 0.44447(19) 0.0217(6) Uani 1 1 d . U . . .
C19 C 0.8387(3) 0.4561(3) 0.92315(19) 0.0212(6) Uani 1 1 d . U . . .
C20 C 0.8092(3) 0.5478(3) 0.9317(2) 0.0286(7) Uani 1 1 d . U . . .
H1AA H 0.7425 0.5466 0.9564 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8751(3) 0.6385(3) 0.9051(2) 0.0312(7) Uani 1 1 d . U . . .
H2AA H 0.8520 0.6981 0.9099 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9752(3) 0.6452(3) 0.8711(2) 0.0322(7) Uani 1 1 d . U . . .
H3AA H 1.0203 0.7088 0.8531 0.039 Uiso 1 1 calc R U . . .
C23 C 1.0079(3) 0.5582(3) 0.8639(2) 0.0269(7) Uani 1 1 d . U . . .
H4AA H 1.0767 0.5627 0.8415 0.032 Uiso 1 1 calc R U . . .
C24 C 0.9412(3) 0.4627(3) 0.88905(19) 0.0214(6) Uani 1 1 d . U . . .
C25 C 0.9811(2) 0.3755(3) 0.88010(18) 0.0206(6) Uani 1 1 d . U . . .
H5AA H 1.0543 0.3884 0.8632 0.025 Uiso 1 1 calc R U . . .
C26 C 0.8936(2) 0.0959(3) 0.87192(17) 0.0173(6) Uani 1 1 d . U . . .
C27 C 0.9383(2) 0.0061(3) 0.85528(19) 0.0195(6) Uani 1 1 d . U . . .
H6AA H 0.9869 0.0201 0.9137 0.023 Uiso 1 1 calc R U . . .
H7AA H 0.9879 0.0144 0.8077 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8451(3) -0.1151(3) 0.82334(19) 0.0205(6) Uani 1 1 d . U . . .
H8AA H 0.7976 -0.1240 0.8722 0.025 Uiso 1 1 calc R U . . .
H9AA H 0.8817 -0.1682 0.8167 0.025 Uiso 1 1 calc R U . . .
C29 C 0.7671(2) -0.1499(2) 0.73238(18) 0.0175(6) Uani 1 1 d . U . . .
C30 C 0.5057(3) -0.3671(3) 0.60257(19) 0.0207(6) Uani 1 1 d . U . . .
H0BA H 0.4844 -0.4064 0.6460 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4273(2) -0.4109(3) 0.51589(19) 0.0202(6) Uani 1 1 d . U . . .
C32 C 0.3250(3) -0.5102(3) 0.5011(2) 0.0249(6) Uani 1 1 d . U . . .
H1BA H 0.3093 -0.5435 0.5487 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2462(3) -0.5608(3) 0.4181(2) 0.0276(7) Uani 1 1 d . U . . .
H2BA H 0.1764 -0.6274 0.4089 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2716(3) -0.5116(3) 0.3484(2) 0.0296(7) Uani 1 1 d . U . . .
H3BA H 0.2186 -0.5458 0.2910 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3714(3) -0.4151(3) 0.3609(2) 0.0274(7) Uani 1 1 d . U . . .
H4BA H 0.3866 -0.3843 0.3118 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4520(3) -0.3603(3) 0.4452(2) 0.0217(6) Uani 1 1 d . U . . .
C37 C 0.3063(5) 0.5402(4) 0.7851(4) 0.0667(13) Uani 1 1 d . U . . .
H5BA H 0.2994 0.5463 0.8499 0.100 Uiso 1 1 calc R U . . .
H6BA H 0.2292 0.5007 0.7462 0.100 Uiso 1 1 calc R U . . .
H7BA H 0.3458 0.6173 0.7812 0.100 Uiso 1 1 calc R U . . .
C38 C 0.8317(4) 0.3323(4) 0.4660(3) 0.0460(10) Uani 1 1 d . U . . .
H8BA H 0.7853 0.3483 0.5125 0.069 Uiso 1 1 calc R U . . .
H9BA H 0.8185 0.3583 0.4147 0.069 Uiso 1 1 calc R U . . .
H0CA H 0.9135 0.3732 0.4949 0.069 Uiso 1 1 calc R U . . .
O1AA O 0.4136(8) 0.3150(10) 0.9935(6) 0.024(2) Uani 0.2 1 d . U P A 2
O0AA O 0.5104(12) 0.4085(16) 0.9724(11) 0.038(4) Uani 0.15 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O15 H 0.8700 . ?
O15 HA 0.8699 . ?
Fe1 O5 1.892(2) . ?
Fe1 O1 1.9092(18) . ?
Fe1 O2 2.1033(19) . ?
Fe1 O6 2.1055(19) . ?
Fe1 N1 2.117(2) . ?
Fe1 N5 2.124(2) . ?
Fe2 O4 1.891(2) . ?
Fe2 O8 1.899(2) . ?
Fe2 N4 2.105(2) . ?
Fe2 O7 2.106(2) . ?
Fe2 N8 2.116(2) . ?
Fe2 O3 2.125(2) . ?
O1 C1 1.333(3) . ?
O2 C8 1.257(4) . ?
O3 C11 1.255(4) . ?
O4 C18 1.319(3) . ?
O5 C19 1.322(4) . ?
O6 C26 1.260(3) . ?
O7 C29 1.257(3) . ?
O8 C36 1.322(4) . ?
O9 C37 1.389(5) . ?
O9 HB 0.8400 . ?
O10 C38 1.418(4) . ?
O10 HC 0.8400 . ?
O11 HD 0.8700 . ?
O11 HE 0.8699 . ?
O12 HF 0.8700 . ?
O12 HG 0.8698 . ?
O13 HH 0.8699 . ?
O13 HI 0.8700 . ?
N1 C7 1.295(3) . ?
N1 N2 1.390(3) . ?
N2 C8 1.330(3) . ?
N2 HJ 0.8800 . ?
N3 C11 1.330(4) . ?
N3 N4 1.395(3) . ?
N3 HK 0.8800 . ?
N4 C12 1.300(3) . ?
N5 C25 1.290(4) . ?
N5 N6 1.391(3) . ?
N6 C26 1.321(4) . ?
N6 HL 0.8800 . ?
N7 C29 1.319(4) . ?
N7 N8 1.390(3) . ?
N7 HM 0.8800 . ?
N8 C30 1.286(4) . ?
C1 C6 1.410(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.383(4) . ?
C2 HN 0.9500 . ?
C3 C4 1.395(5) . ?
C3 HO 0.9500 . ?
C4 C5 1.377(4) . ?
C4 HP 0.9500 . ?
C5 C6 1.414(4) . ?
C5 HQ 0.9500 . ?
C6 C7 1.442(4) . ?
C7 HR 0.9500 . ?
C8 C9 1.504(4) . ?
C9 C10 1.526(4) . ?
C9 HS 0.9900 . ?
C9 HT 0.9900 . ?
C10 C11 1.501(4) . ?
C10 HU 0.9900 . ?
C10 HV 0.9900 . ?
C12 C13 1.436(4) . ?
C12 HW 0.9500 . ?
C13 C14 1.404(4) . ?
C13 C18 1.414(4) . ?
C14 C15 1.380(4) . ?
C14 HX 0.9500 . ?
C15 C16 1.392(5) . ?
C15 HY 0.9500 . ?
C16 C17 1.383(4) . ?
C16 HZ 0.9500 . ?
C17 C18 1.415(4) . ?
C17 H0AA 0.9500 . ?
C19 C20 1.408(4) . ?
C19 C24 1.420(4) . ?
C20 C21 1.369(5) . ?
C20 H1AA 0.9500 . ?
C21 C22 1.391(5) . ?
C21 H2AA 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H3AA 0.9500 . ?
C23 C24 1.407(4) . ?
C23 H4AA 0.9500 . ?
C24 C25 1.438(4) . ?
C25 H5AA 0.9500 . ?
C26 C27 1.504(4) . ?
C27 C28 1.504(4) . ?
C27 H6AA 0.9900 . ?
C27 H7AA 0.9900 . ?
C28 C29 1.508(4) . ?
C28 H8AA 0.9900 . ?
C28 H9AA 0.9900 . ?
C30 C31 1.437(4) . ?
C30 H0BA 0.9500 . ?
C31 C32 1.402(5) . ?
C31 C36 1.421(4) . ?
C32 C33 1.387(4) . ?
C32 H1BA 0.9500 . ?
C33 C34 1.397(5) . ?
C33 H2BA 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H3BA 0.9500 . ?
C35 C36 1.411(4) . ?
C35 H4BA 0.9500 . ?
C37 H5BA 0.9800 . ?
C37 H6BA 0.9800 . ?
C37 H7BA 0.9800 . ?
C38 H8BA 0.9800 . ?
C38 H9BA 0.9800 . ?
C38 H0CA 0.9800 . ?
O1AA O0AA 1.50(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
H O15 HA 109.5 . . ?
O5 Fe1 O1 101.29(9) . . ?
O5 Fe1 O2 93.85(8) . . ?
O1 Fe1 O2 155.24(9) . . ?
O5 Fe1 O6 158.25(9) . . ?
O1 Fe1 O6 86.18(8) . . ?
O2 Fe1 O6 86.88(7) . . ?
O5 Fe1 N1 94.16(9) . . ?
O1 Fe1 N1 84.52(8) . . ?
O2 Fe1 N1 74.86(8) . . ?
O6 Fe1 N1 106.96(9) . . ?
O5 Fe1 N5 84.15(9) . . ?
O1 Fe1 N5 112.90(8) . . ?
O2 Fe1 N5 87.88(8) . . ?
O6 Fe1 N5 74.15(8) . . ?
N1 Fe1 N5 162.52(8) . . ?
O4 Fe2 O8 99.56(10) . . ?
O4 Fe2 N4 84.61(9) . . ?
O8 Fe2 N4 99.85(9) . . ?
O4 Fe2 O7 92.00(9) . . ?
O8 Fe2 O7 158.45(8) . . ?
N4 Fe2 O7 99.30(9) . . ?
O4 Fe2 N8 101.05(9) . . ?
O8 Fe2 N8 85.23(9) . . ?
N4 Fe2 N8 171.75(9) . . ?
O7 Fe2 N8 74.68(8) . . ?
O4 Fe2 O3 158.60(9) . . ?
O8 Fe2 O3 90.17(9) . . ?
N4 Fe2 O3 74.91(8) . . ?
O7 Fe2 O3 85.33(8) . . ?
N8 Fe2 O3 98.71(8) . . ?
C1 O1 Fe1 135.05(17) . . ?
C8 O2 Fe1 115.76(17) . . ?
C11 O3 Fe2 115.65(17) . . ?
C18 O4 Fe2 136.81(19) . . ?
C19 O5 Fe1 133.08(18) . . ?
C26 O6 Fe1 116.45(19) . . ?
C29 O7 Fe2 115.6(2) . . ?
C36 O8 Fe2 135.61(17) . . ?
C37 O9 HB 109.5 . . ?
C38 O10 HC 109.5 . . ?
HD O11 HE 109.5 . . ?
HF O12 HG 109.5 . . ?
HH O13 HI 109.5 . . ?
C7 N1 N2 116.7(2) . . ?
C7 N1 Fe1 130.21(19) . . ?
N2 N1 Fe1 112.96(16) . . ?
C8 N2 N1 115.0(2) . . ?
C8 N2 HJ 122.5 . . ?
N1 N2 HJ 122.5 . . ?
C11 N3 N4 115.4(2) . . ?
C11 N3 HK 122.3 . . ?
N4 N3 HK 122.3 . . ?
C12 N4 N3 116.5(2) . . ?
C12 N4 Fe2 130.03(19) . . ?
N3 N4 Fe2 113.38(16) . . ?
C25 N5 N6 117.3(2) . . ?
C25 N5 Fe1 128.86(19) . . ?
N6 N5 Fe1 113.28(18) . . ?
C26 N6 N5 114.9(2) . . ?
C26 N6 HL 122.6 . . ?
N5 N6 HL 122.6 . . ?
C29 N7 N8 115.5(2) . . ?
C29 N7 HM 122.2 . . ?
N8 N7 HM 122.2 . . ?
C30 N8 N7 117.8(2) . . ?
C30 N8 Fe2 129.50(18) . . ?
N7 N8 Fe2 112.66(18) . . ?
O1 C1 C6 123.2(2) . . ?
O1 C1 C2 118.5(3) . . ?
C6 C1 C2 118.3(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 HN 119.6 . . ?
C1 C2 HN 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 HO 119.6 . . ?
C4 C3 HO 119.6 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 HP 120.4 . . ?
C3 C4 HP 120.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 HQ 119.5 . . ?
C6 C5 HQ 119.5 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 C7 123.1(2) . . ?
C5 C6 C7 117.2(3) . . ?
N1 C7 C6 122.6(3) . . ?
N1 C7 HR 118.7 . . ?
C6 C7 HR 118.7 . . ?
O2 C8 N2 120.7(2) . . ?
O2 C8 C9 122.8(2) . . ?
N2 C8 C9 116.4(2) . . ?
C8 C9 C10 112.7(2) . . ?
C8 C9 HS 109.1 . . ?
C10 C9 HS 109.1 . . ?
C8 C9 HT 109.1 . . ?
C10 C9 HT 109.1 . . ?
HS C9 HT 107.8 . . ?
C11 C10 C9 113.5(2) . . ?
C11 C10 HU 108.9 . . ?
C9 C10 HU 108.9 . . ?
C11 C10 HV 108.9 . . ?
C9 C10 HV 108.9 . . ?
HU C10 HV 107.7 . . ?
O3 C11 N3 120.5(3) . . ?
O3 C11 C10 123.1(2) . . ?
N3 C11 C10 116.4(2) . . ?
N4 C12 C13 123.1(3) . . ?
N4 C12 HW 118.4 . . ?
C13 C12 HW 118.4 . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 C12 117.6(3) . . ?
C18 C13 C12 122.7(2) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 HX 119.3 . . ?
C13 C14 HX 119.3 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 HY 120.4 . . ?
C16 C15 HY 120.4 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 HZ 119.5 . . ?
C15 C16 HZ 119.5 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H0AA 119.7 . . ?
C18 C17 H0AA 119.7 . . ?
O4 C18 C13 122.7(3) . . ?
O4 C18 C17 119.2(3) . . ?
C13 C18 C17 118.1(3) . . ?
O5 C19 C20 119.2(3) . . ?
O5 C19 C24 122.9(2) . . ?
C20 C19 C24 117.8(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H1AA 119.5 . . ?
C19 C20 H1AA 119.5 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H2AA 119.3 . . ?
C22 C21 H2AA 119.3 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H3AA 120.5 . . ?
C21 C22 H3AA 120.5 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H4AA 119.4 . . ?
C24 C23 H4AA 119.4 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 C25 118.0(3) . . ?
C19 C24 C25 122.4(3) . . ?
N5 C25 C24 122.8(3) . . ?
N5 C25 H5AA 118.6 . . ?
C24 C25 H5AA 118.6 . . ?
O6 C26 N6 120.3(2) . . ?
O6 C26 C27 122.4(3) . . ?
N6 C26 C27 117.2(2) . . ?
C26 C27 C28 113.9(2) . . ?
C26 C27 H6AA 108.8 . . ?
C28 C27 H6AA 108.8 . . ?
C26 C27 H7AA 108.8 . . ?
C28 C27 H7AA 108.8 . . ?
H6AA C27 H7AA 107.7 . . ?
C27 C28 C29 114.5(2) . . ?
C27 C28 H8AA 108.6 . . ?
C29 C28 H8AA 108.6 . . ?
C27 C28 H9AA 108.6 . . ?
C29 C28 H9AA 108.6 . . ?
H8AA C28 H9AA 107.6 . . ?
O7 C29 N7 120.5(2) . . ?
O7 C29 C28 122.7(3) . . ?
N7 C29 C28 116.8(2) . . ?
N8 C30 C31 123.8(3) . . ?
N8 C30 H0BA 118.1 . . ?
C31 C30 H0BA 118.1 . . ?
C32 C31 C36 120.0(3) . . ?
C32 C31 C30 117.2(3) . . ?
C36 C31 C30 122.7(3) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H1BA 119.4 . . ?
C31 C32 H1BA 119.4 . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 H2BA 120.7 . . ?
C34 C33 H2BA 120.7 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H3BA 119.3 . . ?
C33 C34 H3BA 119.3 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H4BA 119.3 . . ?
C36 C35 H4BA 119.3 . . ?
O8 C36 C35 119.6(3) . . ?
O8 C36 C31 123.0(3) . . ?
C35 C36 C31 117.5(3) . . ?
O9 C37 H5BA 109.5 . . ?
O9 C37 H6BA 109.5 . . ?
H5BA C37 H6BA 109.5 . . ?
O9 C37 H7BA 109.5 . . ?
H5BA C37 H7BA 109.5 . . ?
H6BA C37 H7BA 109.5 . . ?
O10 C38 H8BA 109.5 . . ?
O10 C38 H9BA 109.5 . . ?
H8BA C38 H9BA 109.5 . . ?
O10 C38 H0CA 109.5 . . ?
H8BA C38 H0CA 109.5 . . ?
H9BA C38 H0CA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Fe2 O4 C18 100.0(3) . . . . ?
N4 Fe2 O4 C18 0.9(3) . . . . ?
O7 Fe2 O4 C18 -98.2(3) . . . . ?
N8 Fe2 O4 C18 -173.0(3) . . . . ?
O3 Fe2 O4 C18 -15.9(5) . . . . ?
O1 Fe1 O5 C19 139.9(2) . . . . ?
O2 Fe1 O5 C19 -59.8(3) . . . . ?
O6 Fe1 O5 C19 31.4(4) . . . . ?
N1 Fe1 O5 C19 -134.9(2) . . . . ?
N5 Fe1 O5 C19 27.6(2) . . . . ?
O4 Fe2 O8 C36 95.4(3) . . . . ?
N4 Fe2 O8 C36 -178.5(3) . . . . ?
O7 Fe2 O8 C36 -26.2(4) . . . . ?
N8 Fe2 O8 C36 -5.1(3) . . . . ?
O3 Fe2 O8 C36 -103.8(3) . . . . ?
C7 N1 N2 C8 -176.2(3) . . . . ?
Fe1 N1 N2 C8 7.4(3) . . . . ?
C11 N3 N4 C12 -172.6(2) . . . . ?
C11 N3 N4 Fe2 3.7(3) . . . . ?
C25 N5 N6 C26 -164.0(2) . . . . ?
Fe1 N5 N6 C26 8.4(3) . . . . ?
C29 N7 N8 C30 -176.0(2) . . . . ?
C29 N7 N8 Fe2 7.0(3) . . . . ?
Fe1 O1 C1 C6 9.4(5) . . . . ?
Fe1 O1 C1 C2 -171.4(2) . . . . ?
O1 C1 C2 C3 -177.7(3) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
O1 C1 C6 C5 177.1(3) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
O1 C1 C6 C7 1.6(5) . . . . ?
C2 C1 C6 C7 -177.6(3) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
N2 N1 C7 C6 178.5(3) . . . . ?
Fe1 N1 C7 C6 -6.0(4) . . . . ?
C1 C6 C7 N1 -2.5(5) . . . . ?
C5 C6 C7 N1 -178.1(3) . . . . ?
Fe1 O2 C8 N2 -5.2(4) . . . . ?
Fe1 O2 C8 C9 176.0(2) . . . . ?
N1 N2 C8 O2 -1.6(4) . . . . ?
N1 N2 C8 C9 177.3(2) . . . . ?
O2 C8 C9 C10 1.5(4) . . . . ?
N2 C8 C9 C10 -177.4(3) . . . . ?
C8 C9 C10 C11 72.8(3) . . . . ?
Fe2 O3 C11 N3 -0.4(3) . . . . ?
Fe2 O3 C11 C10 178.1(2) . . . . ?
N4 N3 C11 O3 -2.2(4) . . . . ?
N4 N3 C11 C10 179.1(2) . . . . ?
C9 C10 C11 O3 0.7(4) . . . . ?
C9 C10 C11 N3 179.3(2) . . . . ?
N3 N4 C12 C13 177.2(2) . . . . ?
Fe2 N4 C12 C13 1.5(4) . . . . ?
N4 C12 C13 C14 -179.0(3) . . . . ?
N4 C12 C13 C18 -1.9(4) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 C15 177.5(3) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
Fe2 O4 C18 C13 -1.6(5) . . . . ?
Fe2 O4 C18 C17 178.5(2) . . . . ?
C14 C13 C18 O4 178.9(3) . . . . ?
C12 C13 C18 O4 1.9(5) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
C12 C13 C18 C17 -178.2(3) . . . . ?
C16 C17 C18 O4 -179.1(3) . . . . ?
C16 C17 C18 C13 1.0(5) . . . . ?
Fe1 O5 C19 C20 157.9(2) . . . . ?
Fe1 O5 C19 C24 -24.6(4) . . . . ?
O5 C19 C20 C21 179.8(3) . . . . ?
C24 C19 C20 C21 2.1(4) . . . . ?
C19 C20 C21 C22 -1.8(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C22 C23 C24 C25 -179.7(3) . . . . ?
O5 C19 C24 C23 -178.5(3) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
O5 C19 C24 C25 0.7(4) . . . . ?
C20 C19 C24 C25 178.2(3) . . . . ?
N6 N5 C25 C24 177.5(2) . . . . ?
Fe1 N5 C25 C24 6.5(4) . . . . ?
C23 C24 C25 N5 -174.2(3) . . . . ?
C19 C24 C25 N5 6.6(4) . . . . ?
Fe1 O6 C26 N6 -5.5(3) . . . . ?
Fe1 O6 C26 C27 172.90(18) . . . . ?
N5 N6 C26 O6 -2.1(3) . . . . ?
N5 N6 C26 C27 179.4(2) . . . . ?
O6 C26 C27 C28 16.3(3) . . . . ?
N6 C26 C27 C28 -165.3(2) . . . . ?
C26 C27 C28 C29 60.8(3) . . . . ?
Fe2 O7 C29 N7 -8.3(3) . . . . ?
Fe2 O7 C29 C28 170.44(19) . . . . ?
N8 N7 C29 O7 0.7(4) . . . . ?
N8 N7 C29 C28 -178.1(2) . . . . ?
C27 C28 C29 O7 13.9(4) . . . . ?
C27 C28 C29 N7 -167.3(2) . . . . ?
N7 N8 C30 C31 -178.8(2) . . . . ?
Fe2 N8 C30 C31 -2.4(4) . . . . ?
N8 C30 C31 C32 179.1(3) . . . . ?
N8 C30 C31 C36 1.6(4) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
C30 C31 C32 C33 -177.7(3) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
Fe2 O8 C36 C35 -173.3(2) . . . . ?
Fe2 O8 C36 C31 5.9(4) . . . . ?
C34 C35 C36 O8 -179.0(3) . . . . ?
C34 C35 C36 C31 1.6(4) . . . . ?
C32 C31 C36 O8 179.5(3) . . . . ?
C30 C31 C36 O8 -3.0(4) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
C30 C31 C36 C35 176.3(3) . . . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.078

