# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2005


data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Duan Chun-ying'
_publ_contact_author_address     
;
Coordination Chemistry Institute
The State Key Laboratory of Coordinaiton Chemistry
Nanjing University , Nanjing 210093
P. R. China
;
_publ_contact_author_email       duancy@nju.edu.cn
_publ_contact_author_fax         '00 86 25 8331 4502'
_publ_contact_author_phone       '00 86 25 8359 7006'

_publ_section_title              
;
Anion Induced Binding Electrochemical Signal
Transduction in Ferrocenyl Benzolimidazolium Podands
;
loop_
_publ_author_name
'Duan Chun-ying'
'Yan Bai'
'Dong-Bin Dang'
'Qing-Jin Meng'
;
Bing-guang Zhang
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 286334'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 Br2 Fe2 N4 O2'
_chemical_formula_weight         988.46

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

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

_cell_length_a                   11.2742(12)
_cell_length_b                   12.8807(13)
_cell_length_c                   15.1438(16)
_cell_angle_alpha                88.712(2)
_cell_angle_beta                 89.247(3)
_cell_angle_gamma                85.250(2)
_cell_volume                     2190.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    675
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      15.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11046
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.2454
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7608
_reflns_number_gt                2517
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0150P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7608
_refine_ls_number_parameters     572
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.23966(7) 0.34954(6) -0.40478(6) 0.0484(3) Uani 1 1 d . . .
Fe2 Fe -0.24284(8) 0.83732(7) -0.36534(7) 0.0719(3) Uani 1 1 d . . .
N1 N 0.2647(4) 0.2854(3) -0.2174(3) 0.0483(14) Uani 1 1 d . . .
N2 N 0.0832(4) 0.2589(3) -0.2538(3) 0.0412(13) Uani 1 1 d . . .
N3 N 0.1799(4) 0.8260(3) -0.1091(3) 0.0449(14) Uani 1 1 d . . .
N4 N -0.0057(4) 0.8571(3) -0.1425(3) 0.0510(15) Uani 1 1 d . A .
C1 C 0.3388(4) 0.4474(4) -0.1570(4) 0.0506(18) Uani 1 1 d . . .
C2 C 0.3689(5) 0.3343(4) -0.1849(4) 0.062(2) Uani 1 1 d . . .
H2A H 0.4295 0.3330 -0.2310 0.074 Uiso 1 1 calc R . .
H2B H 0.4016 0.2939 -0.1348 0.074 Uiso 1 1 calc RD . .
C3 C 0.2707(5) 0.1901(4) -0.2574(3) 0.0455(17) Uani 1 1 d . . .
C4 C 0.3626(5) 0.1178(4) -0.2751(4) 0.064(2) Uani 1 1 d . . .
H4A H 0.4402 0.1293 -0.2607 0.077 Uiso 1 1 calc R . .
C5 C 0.3375(6) 0.0276(4) -0.3150(4) 0.073(2) Uani 1 1 d . . .
H5A H 0.3985 -0.0235 -0.3268 0.088 Uiso 1 1 calc R . .
C6 C 0.2215(6) 0.0124(5) -0.3378(4) 0.077(2) Uani 1 1 d . . .
H6A H 0.2071 -0.0483 -0.3665 0.093 Uiso 1 1 calc R . .
C7 C 0.1274(5) 0.0831(4) -0.3198(4) 0.0556(19) Uani 1 1 d . . .
H7A H 0.0497 0.0708 -0.3336 0.067 Uiso 1 1 calc R . .
C8 C 0.1539(5) 0.1731(4) -0.2804(4) 0.0458(17) Uani 1 1 d . . .
C9 C 0.1501(5) 0.3234(4) -0.2159(3) 0.0461(17) Uani 1 1 d . . .
H9A H 0.1221 0.3865 -0.1915 0.055 Uiso 1 1 calc R . .
C10 C -0.0461(4) 0.2786(4) -0.2663(4) 0.0463(17) Uani 1 1 d . . .
H10A H -0.0765 0.3345 -0.2282 0.056 Uiso 1 1 calc R . .
H10B H -0.0847 0.2166 -0.2491 0.056 Uiso 1 1 calc R . .
C11 C -0.0759(4) 0.3075(4) -0.3594(4) 0.0437(17) Uani 1 1 d . . .
C12 C -0.1036(5) 0.2432(5) -0.4306(4) 0.068(2) Uani 1 1 d . . .
H12A H -0.1056 0.1672 -0.4289 0.082 Uiso 1 1 calc R . .
C13 C -0.1275(5) 0.3110(5) -0.5043(4) 0.083(3) Uani 1 1 d . . .
H13A H -0.1513 0.2891 -0.5626 0.099 Uiso 1 1 calc R . .
C14 C -0.1148(6) 0.4111(5) -0.4820(5) 0.084(2) Uani 1 1 d U . .
H14A H -0.1271 0.4727 -0.5210 0.100 Uiso 1 1 calc R . .
C15 C -0.0833(4) 0.4105(5) -0.3934(4) 0.059(2) Uani 1 1 d . . .
H15A H -0.0699 0.4724 -0.3596 0.071 Uiso 1 1 calc R . .
C16 C -0.3558(5) 0.4298(5) -0.3244(4) 0.071(2) Uani 1 1 d . . .
H16A H -0.3358 0.4839 -0.2839 0.085 Uiso 1 1 calc R . .
C17 C -0.3561(5) 0.3254(5) -0.3033(4) 0.067(2) Uani 1 1 d . . .
H17A H -0.3353 0.2928 -0.2458 0.081 Uiso 1 1 calc R . .
C18 C -0.3900(5) 0.2732(5) -0.3782(5) 0.079(2) Uani 1 1 d . . .
H18A H -0.3976 0.1983 -0.3826 0.095 Uiso 1 1 calc R . .
C19 C -0.4103(5) 0.3503(5) -0.4468(5) 0.079(2) Uani 1 1 d . . .
H19A H -0.4349 0.3374 -0.5071 0.095 Uiso 1 1 calc R . .
C20 C -0.3884(5) 0.4467(5) -0.4134(5) 0.076(2) Uani 1 1 d . . .
H20A H -0.3969 0.5140 -0.4452 0.091 Uiso 1 1 calc R . .
C21 C 0.3057(4) 0.6571(4) -0.1152(4) 0.0465(17) Uani 1 1 d . . .
C22 C 0.3001(5) 0.7722(4) -0.0959(4) 0.059(2) Uani 1 1 d . . .
H22A H 0.3237 0.7807 -0.0353 0.071 Uiso 1 1 calc RD . .
H22B H 0.3566 0.8049 -0.1341 0.071 Uiso 1 1 calc R . .
C23 C 0.1525(5) 0.9322(4) -0.0967(3) 0.0436(17) Uani 1 1 d . . .
C24 C 0.2183(5) 1.0093(4) -0.0688(4) 0.0583(19) Uani 1 1 d . . .
H24A H 0.2987 0.9962 -0.0561 0.070 Uiso 1 1 calc R . .
C25 C 0.1610(5) 1.1070(4) -0.0603(4) 0.058(2) Uani 1 1 d . . .
H25A H 0.2023 1.1616 -0.0408 0.069 Uiso 1 1 calc R . .
C26 C 0.0381(6) 1.1243(4) -0.0816(4) 0.062(2) Uani 1 1 d . . .
H26A H 0.0007 1.1909 -0.0754 0.074 Uiso 1 1 calc R . .
C27 C -0.0263(5) 1.0482(4) -0.1104(3) 0.0516(18) Uani 1 1 d . . .
H27A H -0.1064 1.0614 -0.1242 0.062 Uiso 1 1 calc R . .
C28 C 0.0313(5) 0.9500(4) -0.1187(4) 0.0447(17) Uani 1 1 d . . .
C29 C 0.0842(5) 0.7853(4) -0.1345(4) 0.0535(19) Uani 1 1 d . . .
H29A H 0.0799 0.7150 -0.1454 0.064 Uiso 1 1 calc R . .
C30 C -0.1243(5) 0.8428(4) -0.1785(4) 0.0536(19) Uani 1 1 d . . .
H30A H -0.1850 0.8792 -0.1420 0.064 Uiso 1 1 calc R A .
H30B H -0.1374 0.7692 -0.1762 0.064 Uiso 1 1 calc R . .
C31 C -0.1362(5) 0.8824(4) -0.2710(4) 0.0537(18) Uani 1 1 d . A .
C32 C -0.0712(6) 0.8426(6) -0.3425(4) 0.091(3) Uani 1 1 d . A .
H32A H -0.0118 0.7826 -0.3406 0.109 Uiso 1 1 calc R . .
C33 C -0.1037(7) 0.9020(6) -0.4172(6) 0.107(2) Uani 1 1 d U A .
H33A H -0.0714 0.8897 -0.4767 0.128 Uiso 1 1 calc R . .
C34 C -0.1911(7) 0.9788(5) -0.3955(5) 0.095(3) Uani 1 1 d . A .
H34A H -0.2305 1.0313 -0.4354 0.114 Uiso 1 1 calc R . .
C35 C -0.2103(6) 0.9675(4) -0.3039(4) 0.078(2) Uani 1 1 d . A .
H35A H -0.2685 1.0104 -0.2689 0.094 Uiso 1 1 calc R . .
C36 C -0.3140(5) 0.7814(6) -0.4682(4) 0.1220(14) Uani 0.50 1 d PDU A 1
H36A H -0.3013 0.8018 -0.5301 0.146 Uiso 0.50 1 d PR A 1
C37 C -0.4091(6) 0.8061(7) -0.4124(3) 0.1198(13) Uani 0.50 1 d PDU A 1
H37A H -0.4655 0.8629 -0.4335 0.144 Uiso 0.50 1 d PR A 1
C38 C -0.3856(5) 0.7561(6) -0.3328(4) 0.1219(13) Uani 0.50 1 d PDU A 1
H38A H -0.4488 0.7839 -0.2927 0.146 Uiso 0.50 1 d PR A 1
C39 C -0.2798(6) 0.6963(7) -0.3411(4) 0.1204(13) Uani 0.50 1 d PDU A 1
H39A H -0.2730 0.6543 -0.2864 0.144 Uiso 0.50 1 d PR A 1
C40 C -0.2403(7) 0.7061(7) -0.4268(4) 0.1215(13) Uani 0.50 1 d PDU A 1
H40A H -0.1734 0.6578 -0.4453 0.146 Uiso 0.50 1 d PR A 1
C36' C -0.3386(7) 0.7455(4) -0.4490(4) 0.1206(13) Uani 0.50 1 d PDU A 2
H36B H -0.3226 0.7274 -0.5108 0.145 Uiso 0.50 1 d PR A 2
C37' C -0.4015(9) 0.8397(5) -0.4118(3) 0.1202(13) Uani 0.50 1 d PDU A 2
H37B H -0.4523 0.8926 -0.4443 0.144 Uiso 0.50 1 d PR A 2
C38' C -0.4089(8) 0.8242(5) -0.3156(4) 0.1194(14) Uani 0.50 1 d PDU A 2
H38B H -0.4458 0.8697 -0.2702 0.143 Uiso 0.50 1 d PR A 2
C39' C -0.3396(8) 0.7255(5) -0.2929(4) 0.1201(13) Uani 0.50 1 d PDU A 2
H39B H -0.3211 0.7060 -0.2313 0.144 Uiso 0.50 1 d PR A 2
C40' C -0.2881(9) 0.6820(6) -0.3749(4) 0.1205(13) Uani 0.50 1 d PDU A 2
H40B H -0.2306 0.6206 -0.3725 0.145 Uiso 0.50 1 d PR A 2
C41 C 0.3234(4) 0.5249(5) -0.2249(4) 0.0503(18) Uani 1 1 d . . .
C42 C 0.3220(5) 0.4945(5) -0.3212(4) 0.073(2) Uani 1 1 d . . .
H42A H 0.2517 0.5268 -0.3487 0.110 Uiso 1 1 calc R . .
H42B H 0.3223 0.4202 -0.3247 0.110 Uiso 1 1 calc R . .
H42C H 0.3912 0.5173 -0.3511 0.110 Uiso 1 1 calc R . .
C43 C 0.3109(5) 0.6278(4) -0.2026(4) 0.0495(18) Uani 1 1 d . . .
C44 C 0.2991(5) 0.7097(4) -0.2781(4) 0.071(2) Uani 1 1 d . . .
H44A H 0.3592 0.6933 -0.3222 0.106 Uiso 1 1 calc R . .
H44B H 0.3088 0.7774 -0.2552 0.106 Uiso 1 1 calc R . .
H44C H 0.2218 0.7097 -0.3040 0.106 Uiso 1 1 calc R . .
C45 C 0.3310(4) 0.4755(4) -0.0700(4) 0.0494(18) Uani 1 1 d . . .
C46 C 0.3426(6) 0.3924(4) 0.0031(4) 0.093(3) Uani 1 1 d . . .
H46A H 0.3016 0.3335 -0.0134 0.139 Uiso 1 1 calc RD . .
H46B H 0.3084 0.4204 0.0568 0.139 Uiso 1 1 calc RD . .
H46C H 0.4252 0.3708 0.0121 0.139 Uiso 1 1 calc R . .
C47 C 0.3133(5) 0.5797(4) -0.0465(4) 0.0538(19) Uani 1 1 d . . .
C48 C 0.3004(6) 0.6060(4) 0.0507(4) 0.077(2) Uani 1 1 d . . .
H48A H 0.2910 0.6803 0.0566 0.116 Uiso 1 1 calc RD . .
H48B H 0.3703 0.5784 0.0816 0.116 Uiso 1 1 calc R . .
H48C H 0.2318 0.5760 0.0753 0.116 Uiso 1 1 calc RD . .
Br1 Br -0.04464(7) 0.55201(5) -0.18289(6) 0.0845(3) Uani 1 1 d . . .
Br2 Br 0.38556(8) 0.88504(6) 0.12120(5) 0.0942(3) Uani 1 1 d . . .
O1W O -0.0268(5) 0.6307(3) 0.0270(4) 0.127(2) Uani 1 1 d . . .
H1WA H 0.0464 0.6274 0.0405 0.153 Uiso 1 1 d R . .
H1WB H -0.0328 0.6239 -0.0284 0.153 Uiso 1 1 d R . .
O2W O 0.4366(5) 1.1294(4) 0.0660(5) 0.151(3) Uani 1 1 d . . .
H2WA H 0.4289 1.1424 0.0110 0.181 Uiso 1 1 d R . .
H2WB H 0.4564 1.1065 0.1172 0.181 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0366(4) 0.0607(5) 0.0479(5) 0.0092(4) -0.0068(4) -0.0053(4)
Fe2 0.0636(6) 0.0612(6) 0.0915(7) -0.0071(5) -0.0329(5) -0.0029(5)
N1 0.040(3) 0.050(3) 0.053(3) -0.002(2) -0.007(2) 0.005(2)
N2 0.045(3) 0.042(2) 0.037(3) 0.002(2) -0.008(2) -0.002(2)
N3 0.035(2) 0.054(3) 0.049(3) -0.003(2) -0.012(2) -0.017(2)
N4 0.056(3) 0.048(3) 0.049(3) 0.002(2) 0.002(3) -0.008(2)
C1 0.026(3) 0.054(3) 0.072(4) 0.002(3) -0.013(3) -0.007(3)
C2 0.041(3) 0.061(4) 0.083(5) -0.007(4) -0.020(3) 0.007(3)
C3 0.047(3) 0.049(3) 0.038(3) 0.007(3) -0.008(3) 0.006(3)
C4 0.055(4) 0.059(4) 0.076(5) 0.011(4) -0.010(4) 0.008(3)
C5 0.076(5) 0.050(4) 0.087(5) -0.002(4) 0.005(4) 0.028(4)
C6 0.106(6) 0.061(4) 0.064(5) -0.013(4) -0.018(4) 0.004(4)
C7 0.057(4) 0.063(4) 0.047(4) 0.009(3) 0.004(3) -0.006(3)
C8 0.063(4) 0.033(3) 0.041(4) 0.002(3) -0.011(3) -0.002(3)
C9 0.052(3) 0.044(3) 0.042(4) -0.004(3) -0.011(3) 0.003(3)
C10 0.031(3) 0.052(3) 0.056(4) -0.004(3) -0.002(3) -0.003(3)
C11 0.020(3) 0.058(3) 0.051(4) 0.016(3) -0.002(3) 0.005(3)
C12 0.048(4) 0.079(4) 0.075(5) -0.039(4) 0.000(3) 0.014(3)
C13 0.052(4) 0.163(7) 0.026(4) 0.003(4) -0.009(3) 0.033(4)
C14 0.079(3) 0.090(3) 0.081(3) 0.013(3) 0.006(3) -0.009(3)
C15 0.023(3) 0.101(5) 0.056(4) 0.015(4) -0.018(3) -0.022(3)
C16 0.042(4) 0.077(4) 0.092(5) -0.006(4) 0.014(4) 0.006(4)
C17 0.043(4) 0.099(5) 0.058(4) 0.012(4) 0.010(3) -0.004(4)
C18 0.042(4) 0.082(4) 0.115(6) 0.029(4) 0.002(4) -0.032(3)
C19 0.030(3) 0.115(5) 0.097(6) -0.019(5) -0.014(4) -0.021(4)
C20 0.024(3) 0.098(5) 0.098(5) 0.033(4) -0.002(3) 0.032(3)
C21 0.033(3) 0.053(3) 0.054(4) 0.010(3) -0.008(3) -0.008(3)
C22 0.053(4) 0.057(4) 0.070(5) 0.005(3) -0.014(3) -0.022(3)
C23 0.057(4) 0.035(3) 0.040(3) 0.007(3) 0.002(3) -0.013(3)
C24 0.062(4) 0.066(4) 0.050(4) 0.018(3) -0.010(3) -0.023(3)
C25 0.087(5) 0.046(3) 0.041(4) 0.018(3) 0.004(3) -0.020(3)
C26 0.101(5) 0.038(3) 0.043(4) 0.019(3) 0.005(4) 0.006(4)
C27 0.063(4) 0.056(4) 0.037(4) 0.004(3) -0.015(3) -0.011(3)
C28 0.052(4) 0.037(3) 0.044(4) 0.014(3) 0.004(3) -0.004(3)
C29 0.074(4) 0.042(3) 0.044(4) 0.002(3) -0.001(3) -0.001(3)
C30 0.046(4) 0.071(4) 0.042(4) -0.007(3) 0.003(3) 0.001(3)
C31 0.041(3) 0.064(4) 0.058(4) -0.029(3) -0.006(3) -0.007(3)
C32 0.072(5) 0.141(6) 0.057(5) -0.012(5) -0.013(4) 0.015(5)
C33 0.100(3) 0.120(3) 0.101(3) -0.005(3) -0.002(3) -0.008(3)
C34 0.137(6) 0.072(5) 0.079(5) 0.008(4) -0.040(5) -0.019(5)
C35 0.102(5) 0.056(4) 0.074(5) -0.021(4) -0.015(4) 0.016(4)
C36 0.108(2) 0.087(2) 0.179(2) 0.004(2) -0.063(2) -0.043(2)
C37 0.102(2) 0.085(2) 0.180(2) 0.005(2) -0.065(2) -0.042(2)
C38 0.105(2) 0.087(2) 0.181(2) 0.005(2) -0.062(2) -0.045(2)
C39 0.105(2) 0.084(2) 0.179(2) 0.005(2) -0.065(2) -0.042(2)
C40 0.105(2) 0.085(2) 0.181(2) 0.002(2) -0.062(2) -0.042(2)
C36' 0.105(2) 0.085(2) 0.180(2) 0.001(2) -0.065(2) -0.045(2)
C37' 0.102(2) 0.085(2) 0.180(2) 0.004(2) -0.065(2) -0.040(2)
C38' 0.101(2) 0.084(2) 0.180(3) 0.003(2) -0.063(2) -0.042(2)
C39' 0.103(2) 0.085(2) 0.180(2) 0.007(2) -0.065(2) -0.041(2)
C40' 0.105(2) 0.083(2) 0.180(2) 0.005(2) -0.063(2) -0.043(2)
C41 0.019(3) 0.087(4) 0.044(4) -0.012(3) 0.000(3) 0.002(3)
C42 0.058(4) 0.092(5) 0.067(5) 0.002(4) 0.004(4) 0.002(4)
C43 0.041(3) 0.046(3) 0.062(4) 0.007(3) -0.009(3) -0.013(3)
C44 0.070(4) 0.078(4) 0.063(4) 0.020(4) -0.002(4) 0.000(4)
C45 0.031(3) 0.058(4) 0.060(4) 0.006(3) -0.013(3) -0.005(3)
C46 0.103(6) 0.080(5) 0.093(5) 0.028(4) -0.033(5) 0.000(4)
C47 0.044(3) 0.056(4) 0.061(4) -0.001(3) -0.005(3) -0.004(3)
C48 0.102(5) 0.075(4) 0.056(5) 0.007(4) -0.001(4) -0.021(4)
Br1 0.0815(5) 0.0631(4) 0.1091(6) -0.0147(4) -0.0169(5) -0.0009(4)
Br2 0.1197(6) 0.0852(5) 0.0765(5) 0.0074(4) -0.0402(5) 0.0016(5)
O1W 0.167(5) 0.098(4) 0.116(5) -0.015(4) 0.006(4) -0.001(4)
O2W 0.110(4) 0.102(4) 0.242(8) -0.013(5) 0.014(5) -0.015(4)

_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 C15 1.999(5) . ?
Fe1 C13 2.000(6) . ?
Fe1 C11 2.007(5) . ?
Fe1 C12 2.011(6) . ?
Fe1 C20 2.012(5) . ?
Fe1 C16 2.014(6) . ?
Fe1 C14 2.020(7) . ?
Fe1 C19 2.034(6) . ?
Fe1 C17 2.043(6) . ?
Fe1 C18 2.060(6) . ?
Fe2 C39 1.923(9) . ?
Fe2 C37' 1.928(10) . ?
Fe2 C36 1.942(7) . ?
Fe2 C40 1.946(9) . ?
Fe2 C32 1.977(7) . ?
Fe2 C33 1.981(8) . ?
Fe2 C35 1.998(6) . ?
Fe2 C34 2.000(7) . ?
Fe2 C31 2.005(6) . ?
Fe2 C38' 2.028(9) . ?
Fe2 C38 2.041(7) . ?
Fe2 C37 2.087(7) . ?
N1 C9 1.343(6) . ?
N1 C3 1.378(6) . ?
N1 C2 1.474(7) . ?
N2 C9 1.313(6) . ?
N2 C8 1.373(6) . ?
N2 C10 1.473(6) . ?
N3 C29 1.303(7) . ?
N3 C23 1.393(6) . ?
N3 C22 1.485(6) . ?
N4 C29 1.319(6) . ?
N4 C28 1.358(6) . ?
N4 C30 1.478(7) . ?
C1 C45 1.375(8) . ?
C1 C41 1.419(7) . ?
C1 C2 1.536(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.362(7) . ?
C3 C8 1.403(7) . ?
C4 C5 1.373(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.368(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.372(7) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.485(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C15 1.409(7) . ?
C11 C12 1.428(8) . ?
C12 C13 1.417(8) . ?
C12 H12A 0.9800 . ?
C13 C14 1.359(9) . ?
C13 H13A 0.9800 . ?
C14 C15 1.393(9) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.376(8) . ?
C16 C20 1.410(9) . ?
C16 H16A 0.9800 . ?
C17 C18 1.404(9) . ?
C17 H17A 0.9800 . ?
C18 C19 1.428(9) . ?
C18 H18A 0.9800 . ?
C19 C20 1.394(9) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C43 1.385(8) . ?
C21 C47 1.423(7) . ?
C21 C22 1.513(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.364(7) . ?
C23 C28 1.410(7) . ?
C24 C25 1.374(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.425(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.351(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.380(7) . ?
C27 H27A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.485(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.382(8) . ?
C31 C35 1.408(8) . ?
C32 C33 1.387(10) . ?
C32 H32A 0.9800 . ?
C33 C34 1.378(10) . ?
C33 H33A 0.9800 . ?
C34 C35 1.407(9) . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9800 . ?
C36 C40 1.371(7) . ?
C36 C37 1.377(7) . ?
C36 H36A 0.9801 . ?
C36 H36B 0.9696 . ?
C37 C38 1.373(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 1.2666 . ?
C38 C39 1.370(7) . ?
C38 H38A 0.9800 . ?
C39 C40 1.372(7) . ?
C39 H39A 0.9800 . ?
C39 H40B 1.1869 . ?
C40 H40A 0.9801 . ?
C40 H40B 1.3567 . ?
C36' C40' 1.467(7) . ?
C36' C37' 1.474(7) . ?
C36' H36A 1.4865 . ?
C36' H36B 0.9800 . ?
C37' C38' 1.469(6) . ?
C37' H37A 0.8266 . ?
C37' H37B 0.9800 . ?
C38' C39' 1.472(7) . ?
C38' H38A 0.7856 . ?
C38' H38B 0.9801 . ?
C39' C40' 1.467(7) . ?
C39' H38A 1.3880 . ?
C39' H39A 1.1404 . ?
C39' H39B 0.9800 . ?
C40' H39A 1.3882 . ?
C40' H40B 0.9801 . ?
C41 C43 1.370(7) . ?
C41 C42 1.519(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.537(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C47 1.394(7) . ?
C45 C46 1.522(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.520(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 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
C15 Fe1 C13 67.5(3) . . ?
C15 Fe1 C11 41.2(2) . . ?
C13 Fe1 C11 69.3(2) . . ?
C15 Fe1 C12 69.0(2) . . ?
C13 Fe1 C12 41.4(2) . . ?
C11 Fe1 C12 41.7(2) . . ?
C15 Fe1 C20 118.6(3) . . ?
C13 Fe1 C20 125.8(3) . . ?
C11 Fe1 C20 152.9(3) . . ?
C12 Fe1 C20 164.0(3) . . ?
C15 Fe1 C16 106.9(3) . . ?
C13 Fe1 C16 162.7(3) . . ?
C11 Fe1 C16 118.1(2) . . ?
C12 Fe1 C16 153.9(3) . . ?
C20 Fe1 C16 41.0(3) . . ?
C15 Fe1 C14 40.5(3) . . ?
C13 Fe1 C14 39.5(3) . . ?
C11 Fe1 C14 69.3(2) . . ?
C12 Fe1 C14 68.8(3) . . ?
C20 Fe1 C14 107.1(3) . . ?
C16 Fe1 C14 125.8(3) . . ?
C15 Fe1 C19 153.8(3) . . ?
C13 Fe1 C19 109.6(3) . . ?
C11 Fe1 C19 164.5(2) . . ?
C12 Fe1 C19 127.3(3) . . ?
C20 Fe1 C19 40.3(3) . . ?
C16 Fe1 C19 67.7(3) . . ?
C14 Fe1 C19 120.4(3) . . ?
C15 Fe1 C17 125.4(2) . . ?
C13 Fe1 C17 156.8(3) . . ?
C11 Fe1 C17 106.8(2) . . ?
C12 Fe1 C17 120.5(3) . . ?
C20 Fe1 C17 68.2(3) . . ?
C16 Fe1 C17 39.7(2) . . ?
C14 Fe1 C17 162.3(3) . . ?
C19 Fe1 C17 67.8(3) . . ?
C15 Fe1 C18 162.9(3) . . ?
C13 Fe1 C18 122.7(3) . . ?
C11 Fe1 C18 125.9(2) . . ?
C12 Fe1 C18 108.7(3) . . ?
C20 Fe1 C18 68.3(3) . . ?
C16 Fe1 C18 67.3(3) . . ?
C14 Fe1 C18 155.9(3) . . ?
C19 Fe1 C18 40.8(2) . . ?
C17 Fe1 C18 40.0(3) . . ?
C39 Fe2 C37' 78.8(3) . . ?
C39 Fe2 C36 70.0(3) . . ?
C37' Fe2 C36 44.6(2) . . ?
C39 Fe2 C40 41.6(2) . . ?
C37' Fe2 C40 76.9(3) . . ?
C36 Fe2 C40 41.3(2) . . ?
C39 Fe2 C32 106.9(3) . . ?
C37' Fe2 C32 168.4(3) . . ?
C36 Fe2 C32 127.0(3) . . ?
C40 Fe2 C32 100.4(3) . . ?
C39 Fe2 C33 134.5(3) . . ?
C37' Fe2 C33 128.1(3) . . ?
C36 Fe2 C33 102.4(3) . . ?
C40 Fe2 C33 102.9(3) . . ?
C32 Fe2 C33 41.0(3) . . ?
C39 Fe2 C35 141.3(3) . . ?
C37' Fe2 C35 113.8(3) . . ?
C36 Fe2 C35 145.0(3) . . ?
C40 Fe2 C35 168.6(3) . . ?
C32 Fe2 C35 68.4(3) . . ?
C33 Fe2 C35 67.9(3) . . ?
C39 Fe2 C34 175.0(3) . . ?
C37' Fe2 C34 104.4(3) . . ?
C36 Fe2 C34 109.4(3) . . ?
C40 Fe2 C34 134.9(3) . . ?
C32 Fe2 C34 69.3(3) . . ?
C33 Fe2 C34 40.5(3) . . ?
C35 Fe2 C34 41.2(3) . . ?
C39 Fe2 C31 109.5(3) . . ?
C37' Fe2 C31 147.8(2) . . ?
C36 Fe2 C31 167.6(2) . . ?
C40 Fe2 C31 130.3(3) . . ?
C32 Fe2 C31 40.6(2) . . ?
C33 Fe2 C31 68.7(3) . . ?
C35 Fe2 C31 41.2(2) . . ?
C34 Fe2 C31 70.0(3) . . ?
C39 Fe2 C38' 65.7(2) . . ?
C37' Fe2 C38' 43.5(2) . . ?
C36 Fe2 C38' 81.3(2) . . ?
C40 Fe2 C38' 93.0(3) . . ?
C32 Fe2 C38' 148.0(3) . . ?
C33 Fe2 C38' 159.7(3) . . ?
C35 Fe2 C38' 97.5(3) . . ?
C34 Fe2 C38' 119.3(3) . . ?
C31 Fe2 C38' 110.1(2) . . ?
C39 Fe2 C38 40.3(2) . . ?
C37' Fe2 C38 47.3(3) . . ?
C36 Fe2 C38 67.8(3) . . ?
C40 Fe2 C38 67.6(3) . . ?
C32 Fe2 C38 142.3(3) . . ?
C33 Fe2 C38 169.6(3) . . ?
C35 Fe2 C38 122.0(3) . . ?
C34 Fe2 C38 144.5(3) . . ?
C31 Fe2 C38 120.4(3) . . ?
C38' Fe2 C38 26.6(3) . . ?
C39 Fe2 C37 67.0(3) . . ?
C37' Fe2 C37 12.0(3) . . ?
C36 Fe2 C37 39.78(19) . . ?
C40 Fe2 C37 66.7(3) . . ?
C32 Fe2 C37 166.2(3) . . ?
C33 Fe2 C37 134.5(3) . . ?
C35 Fe2 C37 124.5(3) . . ?
C34 Fe2 C37 115.9(3) . . ?
C31 Fe2 C37 152.3(2) . . ?
C38' Fe2 C37 42.4(2) . . ?
C38 Fe2 C37 38.83(19) . . ?
C9 N1 C3 107.8(4) . . ?
C9 N1 C2 128.1(4) . . ?
C3 N1 C2 124.1(4) . . ?
C9 N2 C8 108.9(4) . . ?
C9 N2 C10 124.4(4) . . ?
C8 N2 C10 126.7(4) . . ?
C29 N3 C23 108.6(4) . . ?
C29 N3 C22 127.5(4) . . ?
C23 N3 C22 123.8(4) . . ?
C29 N4 C28 108.5(5) . . ?
C29 N4 C30 126.6(5) . . ?
C28 N4 C30 124.6(4) . . ?
C45 C1 C41 119.9(5) . . ?
C45 C1 C2 122.5(5) . . ?
C41 C1 C2 117.6(5) . . ?
N1 C2 C1 112.8(4) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 N1 132.9(5) . . ?
C4 C3 C8 120.7(5) . . ?
N1 C3 C8 106.4(4) . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 122.7(6) . . ?
C7 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
C6 C7 C8 116.4(6) . . ?
C6 C7 H7A 121.8 . . ?
C8 C7 H7A 121.8 . . ?
C7 C8 N2 131.8(5) . . ?
C7 C8 C3 121.6(5) . . ?
N2 C8 C3 106.5(5) . . ?
N2 C9 N1 110.4(4) . . ?
N2 C9 H9A 124.8 . . ?
N1 C9 H9A 124.8 . . ?
N2 C10 C11 112.0(4) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C15 C11 C12 106.3(5) . . ?
C15 C11 C10 123.8(5) . . ?
C12 C11 C10 129.8(5) . . ?
C15 C11 Fe1 69.1(3) . . ?
C12 C11 Fe1 69.3(3) . . ?
C10 C11 Fe1 125.6(4) . . ?
C13 C12 C11 106.3(5) . . ?
C13 C12 Fe1 68.9(3) . . ?
C11 C12 Fe1 69.0(3) . . ?
C13 C12 H12A 126.9 . . ?
C11 C12 H12A 126.9 . . ?
Fe1 C12 H12A 126.9 . . ?
C14 C13 C12 110.2(6) . . ?
C14 C13 Fe1 71.0(4) . . ?
C12 C13 Fe1 69.8(3) . . ?
C14 C13 H13A 124.9 . . ?
C12 C13 H13A 124.9 . . ?
Fe1 C13 H13A 124.9 . . ?
C13 C14 C15 107.7(6) . . ?
C13 C14 Fe1 69.4(4) . . ?
C15 C14 Fe1 68.9(4) . . ?
C13 C14 H14A 126.1 . . ?
C15 C14 H14A 126.1 . . ?
Fe1 C14 H14A 126.1 . . ?
C14 C15 C11 109.5(6) . . ?
C14 C15 Fe1 70.5(4) . . ?
C11 C15 Fe1 69.7(3) . . ?
C14 C15 H15A 125.2 . . ?
C11 C15 H15A 125.2 . . ?
Fe1 C15 H15A 125.2 . . ?
C17 C16 C20 109.3(6) . . ?
C17 C16 Fe1 71.3(4) . . ?
C20 C16 Fe1 69.4(4) . . ?
C17 C16 H16A 125.3 . . ?
C20 C16 H16A 125.3 . . ?
Fe1 C16 H16A 125.3 . . ?
C16 C17 C18 108.5(6) . . ?
C16 C17 Fe1 69.0(4) . . ?
C18 C17 Fe1 70.6(4) . . ?
C16 C17 H17A 125.8 . . ?
C18 C17 H17A 125.8 . . ?
Fe1 C17 H17A 125.8 . . ?
C17 C18 C19 106.8(6) . . ?
C17 C18 Fe1 69.4(3) . . ?
C19 C18 Fe1 68.6(3) . . ?
C17 C18 H18A 126.6 . . ?
C19 C18 H18A 126.6 . . ?
Fe1 C18 H18A 126.6 . . ?
C20 C19 C18 108.3(6) . . ?
C20 C19 Fe1 69.0(3) . . ?
C18 C19 Fe1 70.6(3) . . ?
C20 C19 H19A 125.8 . . ?
C18 C19 H19A 125.8 . . ?
Fe1 C19 H19A 125.8 . . ?
C19 C20 C16 107.1(6) . . ?
C19 C20 Fe1 70.7(3) . . ?
C16 C20 Fe1 69.6(3) . . ?
C19 C20 H20A 126.5 . . ?
C16 C20 H20A 126.5 . . ?
Fe1 C20 H20A 126.5 . . ?
C43 C21 C47 119.9(5) . . ?
C43 C21 C22 118.1(5) . . ?
C47 C21 C22 121.9(5) . . ?
N3 C22 C21 113.0(4) . . ?
N3 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 N3 132.5(5) . . ?
C24 C23 C28 122.7(5) . . ?
N3 C23 C28 104.8(4) . . ?
C23 C24 C25 117.4(5) . . ?
C23 C24 H24A 121.3 . . ?
C25 C24 H24A 121.3 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 122.8(5) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C28 117.4(5) . . ?
C26 C27 H27A 121.3 . . ?
C28 C27 H27A 121.3 . . ?
N4 C28 C27 133.0(5) . . ?
N4 C28 C23 107.0(4) . . ?
C27 C28 C23 120.0(5) . . ?
N3 C29 N4 111.0(5) . . ?
N3 C29 H29A 124.5 . . ?
N4 C29 H29A 124.5 . . ?
N4 C30 C31 111.9(4) . . ?
N4 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C35 106.3(6) . . ?
C32 C31 C30 125.3(5) . . ?
C35 C31 C30 128.4(5) . . ?
C32 C31 Fe2 68.6(4) . . ?
C35 C31 Fe2 69.1(3) . . ?
C30 C31 Fe2 128.4(4) . . ?
C31 C32 C33 108.7(6) . . ?
C31 C32 Fe2 70.8(4) . . ?
C33 C32 Fe2 69.6(4) . . ?
C31 C32 H32A 125.7 . . ?
C33 C32 H32A 125.7 . . ?
Fe2 C32 H32A 125.7 . . ?
C34 C33 C32 109.8(7) . . ?
C34 C33 Fe2 70.5(4) . . ?
C32 C33 Fe2 69.3(4) . . ?
C34 C33 H33A 125.1 . . ?
C32 C33 H33A 125.1 . . ?
Fe2 C33 H33A 125.1 . . ?
C33 C34 C35 105.9(6) . . ?
C33 C34 Fe2 69.0(4) . . ?
C35 C34 Fe2 69.3(4) . . ?
C33 C34 H34A 127.1 . . ?
C35 C34 H34A 127.1 . . ?
Fe2 C34 H34A 127.1 . . ?
C34 C35 C31 109.3(6) . . ?
C34 C35 Fe2 69.5(4) . . ?
C31 C35 Fe2 69.7(3) . . ?
C34 C35 H35A 125.3 . . ?
C31 C35 H35A 125.3 . . ?
Fe2 C35 H35A 125.3 . . ?
C40 C36 C37 107.7(5) . . ?
C40 C36 Fe2 69.5(4) . . ?
C37 C36 Fe2 75.8(4) . . ?
C40 C36 H36A 121.6 . . ?
C37 C36 H36A 130.1 . . ?
Fe2 C36 H36A 126.9 . . ?
C40 C36 H36B 83.7 . . ?
C37 C36 H36B 117.4 . . ?
Fe2 C36 H36B 153.0 . . ?
H36A C36 H36B 64.5 . . ?
C38 C37 C36 107.8(5) . . ?
C38 C37 Fe2 68.8(4) . . ?
C36 C37 Fe2 64.4(4) . . ?
C38 C37 H37A 135.7 . . ?
C36 C37 H37A 115.0 . . ?
Fe2 C37 H37A 120.5 . . ?
C38 C37 H37B 141.0 . . ?
C36 C37 H37B 102.4 . . ?
Fe2 C37 H37B 104.3 . . ?
H37A C37 H37B 17.8 . . ?
C39 C38 C37 107.9(5) . . ?
C39 C38 Fe2 65.2(5) . . ?
C37 C38 Fe2 72.4(4) . . ?
C39 C38 H38A 146.7 . . ?
C37 C38 H38A 105.0 . . ?
Fe2 C38 H38A 121.9 . . ?
C38 C39 C40 108.1(5) . . ?
C38 C39 Fe2 74.5(5) . . ?
C40 C39 Fe2 70.1(5) . . ?
C38 C39 H39A 104.9 . . ?
C40 C39 H39A 145.3 . . ?
Fe2 C39 H39A 130.4 . . ?
C38 C39 H40B 145.6 . . ?
C40 C39 H40B 63.5 . . ?
Fe2 C39 H40B 125.7 . . ?
H39A C39 H40B 83.1 . . ?
C36 C40 C39 107.8(5) . . ?
C36 C40 Fe2 69.2(4) . . ?
C39 C40 Fe2 68.3(5) . . ?
C36 C40 H40A 135.1 . . ?
C39 C40 H40A 117.0 . . ?
Fe2 C40 H40A 130.6 . . ?
C36 C40 H40B 147.4 . . ?
C39 C40 H40B 51.6 . . ?
Fe2 C40 H40B 114.0 . . ?
H40A C40 H40B 69.5 . . ?
C40' C36' C37' 107.3(4) . . ?
C40' C36' Fe2 69.5(4) . . ?
C37' C36' Fe2 61.9(4) . . ?
C40' C36' H36A 140.8 . . ?
C37' C36' H36A 93.1 . . ?
Fe2 C36' H36A 92.9 . . ?
C40' C36' H36B 122.6 . . ?
C37' C36' H36B 129.8 . . ?
Fe2 C36' H36B 129.1 . . ?
H36A C36' H36B 44.3 . . ?
C38' C37' C36' 107.8(4) . . ?
C38' C37' Fe2 71.9(5) . . ?
C36' C37' Fe2 75.7(5) . . ?
C38' C37' H37A 112.8 . . ?
C36' C37' H37A 119.0 . . ?
Fe2 C37' H37A 159.6 . . ?
C38' C37' H37B 123.1 . . ?
C36' C37' H37B 126.2 . . ?
Fe2 C37' H37B 133.2 . . ?
H37A C37' H37B 27.1 . . ?
C37' C38' C39' 107.7(4) . . ?
C37' C38' Fe2 64.6(5) . . ?
C39' C38' Fe2 73.9(5) . . ?
C37' C38' H38A 123.1 . . ?
C39' C38' H38A 68.3 . . ?
Fe2 C38' H38A 141.9 . . ?
C37' C38' H38B 130.2 . . ?
C39' C38' H38B 121.9 . . ?
Fe2 C38' H38B 123.5 . . ?
H38A C38' H38B 82.0 . . ?
C40' C39' C38' 107.9(4) . . ?
C40' C39' Fe2 68.5(5) . . ?
C38' C39' Fe2 65.0(4) . . ?
C40' C39' H38A 120.9 . . ?
C38' C39' H38A 31.7 . . ?
Fe2 C39' H38A 96.6 . . ?
C40' C39' H39A 62.9 . . ?
C38' C39' H39A 168.3 . . ?
Fe2 C39' H39A 103.8 . . ?
H38A C39' H39A 158.6 . . ?
C40' C39' H39B 129.7 . . ?
C38' C39' H39B 121.2 . . ?
Fe2 C39' H39B 121.7 . . ?
H38A C39' H39B 107.3 . . ?
H39A C39' H39B 67.0 . . ?
C36' C40' C39' 107.9(5) . . ?
C36' C40' Fe2 69.9(4) . . ?
C39' C40' Fe2 71.3(4) . . ?
C36' C40' H39A 154.9 . . ?
C39' C40' H39A 47.0 . . ?
Fe2 C40' H39A 96.9 . . ?
C36' C40' H40B 132.1 . . ?
C39' C40' H40B 119.9 . . ?
Fe2 C40' H40B 124.5 . . ?
H39A C40' H40B 73.0 . . ?
C43 C41 C1 119.2(5) . . ?
C43 C41 C42 120.3(5) . . ?
C1 C41 C42 120.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 C21 121.3(5) . . ?
C41 C43 C44 117.7(5) . . ?
C21 C43 C44 121.0(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 C45 C47 121.3(5) . . ?
C1 C45 C46 120.1(5) . . ?
C47 C45 C46 118.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C21 118.2(5) . . ?
C45 C47 C48 119.0(5) . . ?
C21 C47 C48 122.7(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H1WA O1W H1WB 109.2 . . ?
H2WA O2W H2WB 167.4 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.070

#### END of CIF ########

data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 286335'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H69 Br3 Fe3 N6 O2'
_chemical_formula_weight         1397.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '

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

_cell_length_a                   12.011(1)
_cell_length_b                   21.169(2)
_cell_length_c                   27.819(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.450(2)
_cell_angle_gamma                90.00
_cell_volume                     6996.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    669
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      13.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            29461
_diffrn_reflns_av_R_equivalents  0.1744
_diffrn_reflns_av_sigmaI/netI    0.6248
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11953
_reflns_number_gt                2010
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[0.00000+1.00000exp(2.50(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0150P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11953
_refine_ls_number_parameters     748
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.3928
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2371
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.86268(8) 0.41591(5) 0.03946(4) 0.0807(4) Uani 1 1 d . . .
Br2 Br 0.61983(9) 0.77133(6) 0.15028(4) 0.0856(4) Uani 1 1 d . . .
Fe1 Fe 0.81210(12) 0.73599(8) 0.33580(5) 0.0905(6) Uani 1 1 d . . .
Fe2 Fe 0.92320(12) 0.57538(7) 0.17981(6) 0.0866(6) Uani 1 1 d . . .
Fe3 Fe 0.88137(10) 0.78250(6) 0.00267(5) 0.0694(5) Uani 1 1 d . . .
N1 N 0.3315(4) 0.8171(3) 0.23675(19) 0.063(2) Uani 1 1 d DU . .
N2 N 0.4985(5) 0.8311(3) 0.2762(2) 0.052(2) Uani 1 1 d U . .
N3 N 0.4121(4) 0.6028(3) 0.0820(2) 0.057(2) Uani 1 1 d DU . .
N4 N 0.5917(5) 0.5866(3) 0.0882(2) 0.065(2) Uani 1 1 d U . .
N5 N 0.3988(5) 0.8806(2) 0.01894(17) 0.044(2) Uani 1 1 d DU . .
N6 N 0.5804(5) 0.8903(3) 0.0213(2) 0.0500(15) Uani 1 1 d U . .
C1 C 0.2750(5) 0.7826(4) 0.15065(18) 0.052(2) Uani 1 1 d DU . .
C2 C 0.2390(4) 0.7997(3) 0.19750(17) 0.073(3) Uani 1 1 d DU . .
H2A H 0.1896 0.8337 0.1923 0.088 Uiso 1 1 d R . .
H2B H 0.1994 0.7660 0.2081 0.088 Uiso 1 1 d RD . .
C3 C 0.3151(7) 0.8415(4) 0.2826(3) 0.056(3) Uani 1 1 d U . .
C4 C 0.2181(7) 0.8546(4) 0.3037(3) 0.067(3) Uani 1 1 d U . .
H4A H 0.1465 0.8497 0.2862 0.081 Uiso 1 1 calc R . .
C5 C 0.2323(7) 0.8742(4) 0.3499(3) 0.0750(18) Uani 1 1 d U . .
H5A H 0.1703 0.8798 0.3658 0.090 Uiso 1 1 calc R . .
C6 C 0.3408(7) 0.8861(4) 0.3742(3) 0.077(3) Uani 1 1 d U . .
H6A H 0.3475 0.9048 0.4047 0.093 Uiso 1 1 calc R . .
C7 C 0.4354(7) 0.8726(4) 0.3563(3) 0.068(3) Uani 1 1 d U . .
H7A H 0.5063 0.8782 0.3742 0.082 Uiso 1 1 calc R . .
C8 C 0.4203(7) 0.8496(4) 0.3094(3) 0.058(3) Uani 1 1 d U . .
C9 C 0.4452(7) 0.8116(4) 0.2360(3) 0.063(3) Uani 1 1 d U . .
H9A H 0.4781 0.7961 0.2101 0.075 Uiso 1 1 calc R . .
C10 C 0.6213(6) 0.8244(4) 0.2881(3) 0.064(3) Uani 1 1 d U . .
H10A H 0.6537 0.8231 0.2581 0.076 Uiso 1 1 calc R . .
H10B H 0.6515 0.8612 0.3063 0.076 Uiso 1 1 calc R . .
C11 C 0.6538(7) 0.7695(4) 0.3155(3) 0.062(3) Uani 1 1 d U . .
C12 C 0.6751(7) 0.7630(4) 0.3684(3) 0.072(3) Uani 1 1 d U . .
H12A H 0.6733 0.7967 0.3924 0.086 Uiso 1 1 calc R . .
C13 C 0.7029(7) 0.7004(4) 0.3779(3) 0.080(3) Uani 1 1 d U . .
H13A H 0.7249 0.6828 0.4105 0.096 Uiso 1 1 calc R . .
C14 C 0.6957(7) 0.6655(5) 0.3349(3) 0.086(3) Uani 1 1 d U . .
H14A H 0.7078 0.6200 0.3315 0.103 Uiso 1 1 calc R . .
C15 C 0.6616(7) 0.7109(4) 0.2963(3) 0.077(3) Uani 1 1 d U . .
H15A H 0.6499 0.7010 0.2615 0.092 Uiso 1 1 calc R . .
C16 C 0.9715(8) 0.7426(6) 0.3727(4) 0.169(4) Uani 1 1 d U . .
H16A H 0.9918 0.7330 0.4073 0.203 Uiso 1 1 calc R . .
C17 C 0.9379(9) 0.8051(7) 0.3535(4) 0.167(4) Uani 1 1 d U . .
H17A H 0.9338 0.8449 0.3712 0.201 Uiso 1 1 calc R . .
C18 C 0.9152(8) 0.7944(6) 0.3047(4) 0.153(4) Uani 1 1 d U . .
H18A H 0.8898 0.8266 0.2802 0.183 Uiso 1 1 calc R . .
C19 C 0.9373(9) 0.7280(6) 0.2940(4) 0.156(4) Uani 1 1 d U . .
H19A H 0.9288 0.7093 0.2614 0.187 Uiso 1 1 calc R . .
C20 C 0.9671(9) 0.6968(7) 0.3351(4) 0.164(4) Uani 1 1 d U . .
H20A H 0.9871 0.6520 0.3387 0.196 Uiso 1 1 calc R . .
C21 C 0.3074(6) 0.7027(2) 0.0949(3) 0.048(2) Uani 1 1 d DU . .
C22 C 0.3025(4) 0.6348(2) 0.0823(2) 0.059(3) Uani 1 1 d DU . .
H22A H 0.2630 0.6135 0.1037 0.071 Uiso 1 1 d RD . .
H22B H 0.2616 0.6310 0.0514 0.071 Uiso 1 1 d R . .
C23 C 0.4236(6) 0.5403(4) 0.0696(3) 0.045(2) Uani 1 1 d U . .
C24 C 0.3449(7) 0.4931(4) 0.0540(3) 0.056(3) Uani 1 1 d U . .
H24A H 0.2679 0.5008 0.0502 0.067 Uiso 1 1 calc R . .
C25 C 0.3882(7) 0.4341(4) 0.0446(3) 0.072(3) Uani 1 1 d U . .
H25A H 0.3381 0.4014 0.0353 0.086 Uiso 1 1 calc R . .
C26 C 0.5039(7) 0.4219(4) 0.0484(3) 0.066(3) Uani 1 1 d U . .
H26A H 0.5273 0.3816 0.0413 0.079 Uiso 1 1 calc R . .
C27 C 0.5844(7) 0.4675(4) 0.0623(3) 0.061(3) Uani 1 1 d U . .
H27A H 0.6611 0.4595 0.0645 0.073 Uiso 1 1 calc R . .
C28 C 0.5402(7) 0.5286(4) 0.0731(3) 0.057(2) Uani 1 1 d U . .
C29 C 0.5155(7) 0.6304(4) 0.0932(3) 0.067(3) Uani 1 1 d U . .
H29A H 0.5297 0.6721 0.1027 0.080 Uiso 1 1 calc R . .
C30 C 0.7157(7) 0.5968(4) 0.0991(3) 0.076(3) Uani 1 1 d U . .
H30A H 0.7526 0.5764 0.0745 0.091 Uiso 1 1 calc R . .
H30B H 0.7319 0.6417 0.0986 0.091 Uiso 1 1 calc R . .
C31 C 0.7590(7) 0.5709(5) 0.1469(3) 0.081(3) Uani 1 1 d U . .
C32 C 0.8039(7) 0.5089(4) 0.1568(3) 0.090(3) Uani 1 1 d U . .
H32A H 0.8090 0.4749 0.1333 0.108 Uiso 1 1 calc R . .
C33 C 0.8390(8) 0.5064(4) 0.2099(3) 0.094(3) Uani 1 1 d U . .
H33A H 0.8755 0.4698 0.2271 0.113 Uiso 1 1 calc R . .
C34 C 0.8223(8) 0.5612(4) 0.2311(4) 0.098(3) Uani 1 1 d U . .
H34A H 0.8404 0.5709 0.2659 0.118 Uiso 1 1 calc R . .
C35 C 0.7715(8) 0.6043(5) 0.1929(4) 0.096(3) Uani 1 1 d U . .
H35A H 0.7493 0.6481 0.1976 0.115 Uiso 1 1 calc R . .
C36 C 1.0062(8) 0.6206(5) 0.1324(4) 0.114(3) Uani 1 1 d U . .
H36A H 0.9740 0.6375 0.1005 0.136 Uiso 1 1 calc R . .
C37 C 1.0513(8) 0.5567(6) 0.1428(4) 0.120(4) Uani 1 1 d U . .
H37A H 1.0541 0.5226 0.1192 0.144 Uiso 1 1 calc R . .
C38 C 1.0890(8) 0.5538(6) 0.1904(4) 0.126(4) Uani 1 1 d U . .
H38A H 1.1228 0.5166 0.2078 0.152 Uiso 1 1 calc R . .
C39 C 1.0644(8) 0.6155(5) 0.2134(4) 0.125(4) Uani 1 1 d U . .
H39A H 1.0816 0.6269 0.2478 0.149 Uiso 1 1 calc R . .
C40 C 1.0186(8) 0.6526(6) 0.1766(4) 0.120(4) Uani 1 1 d U . .
H40A H 0.9925 0.6958 0.1807 0.144 Uiso 1 1 calc R . .
C41 C 0.2932(6) 0.8116(3) 0.0683(2) 0.044(2) Uani 1 1 d DU . .
C42 C 0.2896(5) 0.8608(3) 0.02966(19) 0.051(3) Uani 1 1 d DU . .
H42A H 0.2484 0.8449 0.0013 0.061 Uiso 1 1 d RD . .
H42B H 0.2520 0.8961 0.0389 0.061 Uiso 1 1 d RD . .
C43 C 0.4121(6) 0.9186(3) -0.0238(2) 0.056(2) Uani 1 1 d DU . .
C44 C 0.3325(7) 0.9421(4) -0.0576(3) 0.063(3) Uani 1 1 d U . .
H44A H 0.2553 0.9379 -0.0580 0.076 Uiso 1 1 calc R . .
C45 C 0.3823(7) 0.9730(4) -0.0912(3) 0.074(3) Uani 1 1 d U . .
H45A H 0.3348 0.9924 -0.1164 0.088 Uiso 1 1 calc R . .
C46 C 0.5012(7) 0.9789(4) -0.0921(3) 0.076(3) Uani 1 1 d U . .
H46A H 0.5282 0.9997 -0.1175 0.092 Uiso 1 1 calc R . .
C47 C 0.5718(7) 0.9538(4) -0.0556(3) 0.063(3) Uani 1 1 d U . .
H47A H 0.6491 0.9586 -0.0545 0.075 Uiso 1 1 calc R . .
C48 C 0.5305(7) 0.9213(4) -0.0198(3) 0.052(2) Uani 1 1 d U . .
C49 C 0.5021(6) 0.8676(4) 0.0423(3) 0.0460(17) Uani 1 1 d U . .
H49A H 0.5151 0.8443 0.0709 0.055 Uiso 1 1 calc R . .
C50 C 0.6992(6) 0.8776(4) 0.0344(3) 0.055(3) Uani 1 1 d U . .
H50A H 0.7175 0.8730 0.0693 0.066 Uiso 1 1 calc R . .
H50B H 0.7428 0.9124 0.0242 0.066 Uiso 1 1 calc R . .
C51 C 0.7266(6) 0.8182(4) 0.0098(3) 0.066(3) Uani 1 1 d U . .
C52 C 0.7451(7) 0.7564(4) 0.0302(4) 0.080(3) Uani 1 1 d U . .
H52A H 0.7443 0.7464 0.0646 0.096 Uiso 1 1 calc R . .
C53 C 0.7661(7) 0.7130(5) -0.0043(3) 0.091(3) Uani 1 1 d U . .
H53A H 0.7831 0.6683 0.0023 0.109 Uiso 1 1 calc R . .
C54 C 0.7604(7) 0.7409(4) -0.0490(4) 0.086(3) Uani 1 1 d U . .
H54A H 0.7709 0.7212 -0.0799 0.103 Uiso 1 1 calc R . .
C55 C 0.7400(6) 0.8074(4) -0.0393(3) 0.076(3) Uani 1 1 d U . .
H55A H 0.7355 0.8407 -0.0640 0.091 Uiso 1 1 calc R . .
C56 C 1.0310(7) 0.7667(5) -0.0234(4) 0.106(3) Uani 1 1 d U . .
H56A H 1.0449 0.7457 -0.0533 0.127 Uiso 1 1 calc R . .
C57 C 1.0323(7) 0.7416(5) 0.0239(4) 0.092(3) Uani 1 1 d U . .
H57A H 1.0427 0.6967 0.0320 0.110 Uiso 1 1 calc R . .
C58 C 1.0136(7) 0.7884(5) 0.0572(4) 0.098(3) Uani 1 1 d U . .
H58A H 1.0103 0.7818 0.0919 0.117 Uiso 1 1 calc R . .
C59 C 1.0009(7) 0.8442(5) 0.0336(4) 0.100(3) Uani 1 1 d U . .
H59A H 0.9879 0.8854 0.0478 0.119 Uiso 1 1 calc R . .
C60 C 1.0127(7) 0.8319(5) -0.0145(4) 0.100(3) Uani 1 1 d U . .
H60A H 1.0060 0.8644 -0.0398 0.120 Uiso 1 1 calc R . .
C61 C 0.2755(6) 0.8268(2) 0.1158(3) 0.051(3) Uani 1 1 d DU . .
C62 C 0.2578(6) 0.8937(2) 0.1283(2) 0.069(4) Uani 1 1 d DU . .
H62A H 0.2773 0.8993 0.1618 0.103 Uiso 1 1 d R . .
H62B H 0.1825 0.9046 0.1193 0.103 Uiso 1 1 d R . .
H62C H 0.3026 0.9197 0.1121 0.103 Uiso 1 1 d RD . .
C63 C 0.3095(5) 0.7462(4) 0.05951(17) 0.041(2) Uani 1 1 d DU . .
C64 C 0.3310(5) 0.7320(3) 0.00965(18) 0.058(3) Uani 1 1 d DU . .
H64A H 0.3560 0.7683 -0.0046 0.087 Uiso 1 1 d RD . .
H64B H 0.2656 0.7176 -0.0097 0.087 Uiso 1 1 d R . .
H64C H 0.3863 0.7007 0.0112 0.087 Uiso 1 1 d R . .
C65 C 0.2925(6) 0.7190(3) 0.1402(2) 0.052(3) Uani 1 1 d DU . .
C66 C 0.3167(6) 0.6722(3) 0.1799(2) 0.094(4) Uani 1 1 d DU . .
H66A H 0.3157 0.6926 0.2096 0.141 Uiso 1 1 d RD . .
H66B H 0.3879 0.6544 0.1795 0.141 Uiso 1 1 d R . .
H66C H 0.2630 0.6398 0.1768 0.141 Uiso 1 1 d RD . .
Br3 Br 0.95855(13) 1.00567(9) 0.09692(6) 0.0979(7) Uani 0.67 1 d P . .
Br4 Br 0.1071(5) 0.4335(3) -0.0084(2) 0.085(3) Uani 0.17 1 d P . .
Br5 Br 1.1496(5) 1.0023(3) 0.0239(3) 0.091(3) Uani 0.17 1 d P . .
O1 O 0.6898(8) 0.9169(7) 0.1880(5) 0.125(5) Uiso 0.50 1 d PD . .
C67 C 0.5815(9) 0.9151(10) 0.1865(7) 0.103(8) Uiso 0.50 1 d PD . .
O2 O 0.8496(12) 0.8510(6) -0.1706(6) 0.176(8) Uiso 0.50 1 d PD . .
C68 C 0.7993(15) 0.9046(7) -0.1620(8) 0.129(9) Uiso 0.50 1 d PD . .
O1W O 0.9242(13) 0.8248(8) 0.1718(6) 0.177(7) Uiso 0.55 1 d P . .
O2W O 0.9916(17) 1.0049(11) 0.2745(7) 0.204(9) Uiso 0.45 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0754(7) 0.0818(8) 0.0799(8) -0.0038(7) -0.0056(6) 0.0156(7)
Br2 0.0792(7) 0.0973(9) 0.0808(8) -0.0135(8) 0.0133(6) 0.0064(7)
Fe1 0.0742(10) 0.1117(14) 0.0803(12) -0.0175(11) -0.0064(9) 0.0206(10)
Fe2 0.0737(10) 0.0784(12) 0.1039(13) -0.0083(11) 0.0005(10) 0.0074(10)
Fe3 0.0508(8) 0.0518(9) 0.1060(12) -0.0122(9) 0.0131(8) 0.0076(8)
N1 0.064(4) 0.069(4) 0.053(4) -0.015(4) -0.002(3) -0.004(4)
N2 0.062(4) 0.054(4) 0.039(4) -0.007(3) -0.001(3) -0.005(3)
N3 0.068(4) 0.044(4) 0.057(4) 0.002(3) 0.008(3) 0.001(4)
N4 0.072(4) 0.068(4) 0.061(4) -0.001(4) 0.028(3) -0.004(4)
N5 0.037(3) 0.038(4) 0.059(4) -0.007(3) 0.010(3) 0.000(3)
N6 0.049(2) 0.049(3) 0.053(3) -0.005(2) 0.011(2) 0.004(2)
C1 0.038(4) 0.069(5) 0.045(4) -0.008(4) -0.009(4) -0.006(4)
C2 0.051(5) 0.093(6) 0.067(5) -0.013(5) -0.018(4) -0.001(5)
C3 0.066(4) 0.061(5) 0.038(4) -0.003(4) -0.001(4) -0.008(4)
C4 0.064(5) 0.086(5) 0.049(5) -0.001(5) -0.002(4) 0.006(5)
C5 0.075(3) 0.077(3) 0.073(3) -0.007(2) 0.013(2) 0.003(2)
C6 0.090(5) 0.086(5) 0.062(5) -0.044(5) 0.030(5) 0.012(5)
C7 0.083(5) 0.060(5) 0.059(5) -0.029(5) 0.000(5) 0.001(5)
C8 0.077(5) 0.047(4) 0.046(5) -0.005(4) -0.005(4) -0.011(4)
C9 0.063(5) 0.071(5) 0.049(5) -0.022(5) -0.008(4) -0.007(5)
C10 0.069(5) 0.068(5) 0.053(5) -0.008(5) 0.006(4) -0.005(5)
C11 0.079(4) 0.051(5) 0.058(5) -0.007(4) 0.013(4) 0.005(4)
C12 0.103(5) 0.055(5) 0.060(5) 0.001(5) 0.019(5) 0.014(5)
C13 0.118(6) 0.065(5) 0.060(5) 0.007(5) 0.023(5) 0.026(5)
C14 0.103(6) 0.074(6) 0.080(6) -0.007(5) 0.010(5) 0.020(5)
C15 0.088(5) 0.069(5) 0.072(5) -0.015(5) 0.007(5) 0.011(5)
C16 0.083(6) 0.264(7) 0.143(6) -0.017(6) -0.042(6) 0.009(6)
C17 0.097(6) 0.239(7) 0.155(7) -0.023(7) -0.016(6) -0.001(6)
C18 0.077(6) 0.228(7) 0.144(7) -0.014(7) -0.015(6) -0.011(6)
C19 0.084(6) 0.243(7) 0.135(6) -0.031(7) -0.001(6) 0.010(6)
C20 0.088(6) 0.242(7) 0.154(7) -0.028(7) -0.004(6) 0.036(6)
C21 0.047(4) 0.057(5) 0.034(4) 0.005(4) -0.008(4) 0.009(4)
C22 0.049(5) 0.066(5) 0.057(5) -0.004(5) -0.012(4) 0.022(4)
C23 0.059(4) 0.047(4) 0.031(4) 0.012(4) 0.011(4) 0.002(4)
C24 0.074(5) 0.049(5) 0.044(5) 0.033(4) 0.010(4) -0.003(4)
C25 0.103(5) 0.048(5) 0.066(5) -0.001(5) 0.018(5) -0.002(5)
C26 0.096(5) 0.035(5) 0.070(5) -0.005(5) 0.026(5) 0.001(5)
C27 0.087(5) 0.045(5) 0.058(5) 0.005(4) 0.035(4) 0.018(4)
C28 0.077(5) 0.064(5) 0.034(4) 0.012(4) 0.023(4) 0.008(4)
C29 0.075(5) 0.056(5) 0.071(5) -0.007(5) 0.018(5) 0.010(5)
C30 0.078(5) 0.095(6) 0.059(5) 0.003(5) 0.031(5) -0.012(5)
C31 0.084(5) 0.083(5) 0.078(5) -0.020(5) 0.023(4) -0.001(5)
C32 0.106(6) 0.062(5) 0.099(6) 0.003(5) 0.004(5) -0.009(5)
C33 0.121(6) 0.053(5) 0.101(6) 0.002(5) -0.009(5) -0.010(5)
C34 0.131(6) 0.073(6) 0.085(6) -0.015(5) -0.001(5) -0.005(5)
C35 0.107(6) 0.072(6) 0.110(6) -0.031(5) 0.018(5) 0.012(5)
C36 0.077(5) 0.154(6) 0.108(6) 0.024(6) 0.006(5) -0.018(6)
C37 0.071(5) 0.160(7) 0.125(6) -0.008(6) -0.002(5) 0.003(6)
C38 0.075(6) 0.162(7) 0.132(6) -0.003(6) -0.017(6) 0.006(6)
C39 0.079(6) 0.164(7) 0.124(6) -0.010(6) -0.008(6) -0.019(6)
C40 0.079(6) 0.147(7) 0.130(7) -0.001(6) 0.005(6) -0.009(6)
C41 0.029(4) 0.052(4) 0.052(4) 0.010(4) 0.006(4) 0.013(4)
C42 0.042(4) 0.043(5) 0.066(5) -0.010(4) 0.007(4) 0.006(4)
C43 0.064(4) 0.045(4) 0.057(4) -0.016(4) 0.007(4) -0.007(4)
C44 0.061(5) 0.053(5) 0.072(5) -0.002(5) -0.002(4) -0.012(4)
C45 0.083(5) 0.052(5) 0.079(5) 0.018(5) -0.013(5) 0.002(5)
C46 0.089(5) 0.061(5) 0.078(5) 0.023(5) 0.007(5) -0.001(5)
C47 0.070(5) 0.051(5) 0.064(5) -0.003(5) 0.001(5) 0.005(5)
C48 0.064(4) 0.046(4) 0.046(4) -0.028(4) 0.009(4) 0.004(4)
C49 0.045(3) 0.046(3) 0.047(3) -0.002(2) 0.008(2) 0.001(2)
C50 0.029(4) 0.054(5) 0.083(5) -0.018(5) 0.009(4) 0.009(4)
C51 0.031(4) 0.074(5) 0.094(5) -0.024(4) 0.014(4) 0.010(4)
C52 0.064(5) 0.062(5) 0.116(6) -0.007(5) 0.021(5) -0.010(5)
C53 0.076(5) 0.062(5) 0.130(6) -0.019(5) 0.004(5) -0.017(5)
C54 0.073(5) 0.069(6) 0.112(6) -0.035(5) 0.000(5) -0.005(5)
C55 0.048(5) 0.086(6) 0.091(6) -0.029(5) 0.002(5) 0.000(5)
C56 0.072(5) 0.098(6) 0.151(6) 0.013(6) 0.024(5) 0.014(5)
C57 0.055(5) 0.077(6) 0.145(6) 0.009(5) 0.020(5) 0.028(5)
C58 0.050(5) 0.094(6) 0.147(6) 0.015(6) 0.007(5) 0.001(5)
C59 0.047(5) 0.084(6) 0.163(6) 0.001(6) -0.001(5) -0.003(5)
C60 0.060(5) 0.088(6) 0.147(6) 0.025(6) 0.005(5) -0.012(5)
C61 0.036(4) 0.056(5) 0.062(5) 0.000(4) 0.010(4) 0.000(4)
C62 0.052(6) 0.069(7) 0.084(7) -0.003(6) 0.008(6) 0.002(6)
C63 0.030(4) 0.059(5) 0.033(4) 0.000(4) 0.001(4) 0.020(4)
C64 0.057(6) 0.050(6) 0.064(6) 0.013(5) -0.003(5) 0.001(5)
C65 0.045(4) 0.059(5) 0.047(5) 0.018(4) -0.011(4) -0.012(4)
C66 0.072(7) 0.102(8) 0.104(8) 0.033(7) 0.003(6) -0.021(6)
Br3 0.0698(11) 0.1190(15) 0.1001(14) -0.0254(13) -0.0031(10) 0.0363(11)
Br4 0.078(4) 0.070(5) 0.109(5) -0.023(4) 0.018(4) 0.028(4)
Br5 0.068(5) 0.073(5) 0.128(6) 0.037(5) -0.002(4) -0.002(4)

_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 C13 2.027(9) . ?
Fe1 C11 2.031(8) . ?
Fe1 C18 2.032(12) . ?
Fe1 C19 2.039(12) . ?
Fe1 C16 2.040(10) . ?
Fe1 C20 2.041(11) . ?
Fe1 C14 2.042(10) . ?
Fe1 C15 2.043(8) . ?
Fe1 C12 2.072(9) . ?
Fe1 C17 2.109(13) . ?
Fe2 C39 2.000(10) . ?
Fe2 C35 2.006(10) . ?
Fe2 C40 2.006(12) . ?
Fe2 C36 2.010(11) . ?
Fe2 C37 2.012(11) . ?
Fe2 C38 2.022(10) . ?
Fe2 C33 2.025(10) . ?
Fe2 C34 2.026(11) . ?
Fe2 C32 2.044(9) . ?
Fe2 C31 2.050(9) . ?
Fe3 C52 1.986(9) . ?
Fe3 C55 1.986(8) . ?
Fe3 C60 2.007(10) . ?
Fe3 C53 2.009(9) . ?
Fe3 C57 2.018(8) . ?
Fe3 C58 2.033(9) . ?
Fe3 C59 2.036(9) . ?
Fe3 C51 2.043(8) . ?
Fe3 C56 2.062(10) . ?
Fe3 C54 2.083(9) . ?
N1 C9 1.374(9) . ?
N1 C3 1.416(9) . ?
N1 C2 1.485(6) . ?
N2 C9 1.273(9) . ?
N2 C8 1.465(11) . ?
N2 C10 1.471(9) . ?
N3 C29 1.366(9) . ?
N3 C23 1.378(9) . ?
N3 C22 1.482(6) . ?
N4 C29 1.326(10) . ?
N4 C28 1.409(10) . ?
N4 C30 1.492(10) . ?
N5 C49 1.341(8) . ?
N5 C42 1.450(8) . ?
N5 C43 1.463(6) . ?
N6 C49 1.272(9) . ?
N6 C48 1.377(9) . ?
N6 C50 1.444(9) . ?
C1 C61 1.348(9) . ?
C1 C65 1.400(10) . ?
C1 C2 1.477(6) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C3 C8 1.381(11) . ?
C3 C4 1.407(11) . ?
C4 C5 1.336(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.400(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.336(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(11) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.413(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C15 1.360(12) . ?
C11 C12 1.463(11) . ?
C12 C13 1.381(12) . ?
C12 H12A 0.9800 . ?
C13 C14 1.397(12) . ?
C13 H13A 0.9800 . ?
C14 C15 1.453(12) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C20 1.420(17) . ?
C16 C17 1.463(18) . ?
C16 H16A 0.9800 . ?
C17 C18 1.365(16) . ?
C17 H17A 0.9800 . ?
C18 C19 1.469(18) . ?
C18 H18A 0.9800 . ?
C19 C20 1.325(17) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C65 1.343(9) . ?
C21 C63 1.351(9) . ?
C21 C22 1.478(6) . ?
C22 H22A 0.9299 . ?
C22 H22B 0.9299 . ?
C23 C24 1.400(10) . ?
C23 C28 1.411(11) . ?
C24 C25 1.392(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.402(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.379(11) . ?
C26 H26A 0.9300 . ?
C27 C28 1.447(11) . ?
C27 H27A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.462(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.431(13) . ?
C31 C35 1.449(13) . ?
C32 C33 1.476(12) . ?
C32 H32A 0.9800 . ?
C33 C34 1.330(13) . ?
C33 H33A 0.9800 . ?
C34 C35 1.465(13) . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9800 . ?
C36 C40 1.393(15) . ?
C36 C37 1.471(15) . ?
C36 H36A 0.9800 . ?
C37 C38 1.336(14) . ?
C37 H37A 0.9800 . ?
C38 C39 1.502(15) . ?
C38 H38A 0.9800 . ?
C39 C40 1.341(14) . ?
C39 H39A 0.9800 . ?
C40 H40A 0.9800 . ?
C41 C61 1.405(9) . ?
C41 C63 1.425(9) . ?
C41 C42 1.492(6) . ?
C42 H42A 0.9299 . ?
C42 H42B 0.9299 . ?
C43 C44 1.335(10) . ?
C43 C48 1.410(10) . ?
C44 C45 1.351(12) . ?
C44 H44A 0.9300 . ?
C45 C46 1.437(12) . ?
C45 H45A 0.9300 . ?
C46 C47 1.336(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.363(11) . ?
C47 H47A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 C51 1.491(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C55 1.419(12) . ?
C51 C52 1.429(12) . ?
C52 C53 1.380(13) . ?
C52 H52A 0.9800 . ?
C53 C54 1.368(13) . ?
C53 H53A 0.9800 . ?
C54 C55 1.461(12) . ?
C54 H54A 0.9800 . ?
C55 H55A 0.9800 . ?
C56 C57 1.416(13) . ?
C56 C60 1.425(14) . ?
C56 H56A 0.9800 . ?
C57 C58 1.398(13) . ?
C57 H57A 0.9800 . ?
C58 C59 1.348(13) . ?
C58 H58A 0.9800 . ?
C59 C60 1.390(14) . ?
C59 H59A 0.9800 . ?
C60 H60A 0.9800 . ?
C61 C62 1.481(6) . ?
C62 H62A 0.9321 . ?
C62 H62B 0.9319 . ?
C62 H62C 0.9319 . ?
C63 C64 1.478(6) . ?
C64 H64A 0.9340 . ?
C64 H64B 0.9350 . ?
C64 H64C 0.9350 . ?
C65 C66 1.480(7) . ?
C66 H66A 0.9354 . ?
C66 H66B 0.9360 . ?
C66 H66C 0.9358 . ?
O1 C67 1.297(13) . ?
O2 C68 1.324(17) . ?

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
C13 Fe1 C11 68.4(3) . . ?
C13 Fe1 C18 163.5(4) . . ?
C11 Fe1 C18 105.8(4) . . ?
C13 Fe1 C19 153.2(5) . . ?
C11 Fe1 C19 127.5(4) . . ?
C18 Fe1 C19 42.3(5) . . ?
C13 Fe1 C16 112.0(4) . . ?
C11 Fe1 C16 152.6(5) . . ?
C18 Fe1 C16 65.6(5) . . ?
C19 Fe1 C16 64.9(5) . . ?
C13 Fe1 C20 121.5(5) . . ?
C11 Fe1 C20 163.3(4) . . ?
C18 Fe1 C20 68.3(5) . . ?
C19 Fe1 C20 37.9(5) . . ?
C16 Fe1 C20 40.7(5) . . ?
C13 Fe1 C14 40.2(3) . . ?
C11 Fe1 C14 68.9(4) . . ?
C18 Fe1 C14 153.9(4) . . ?
C19 Fe1 C14 119.5(5) . . ?
C16 Fe1 C14 130.3(5) . . ?
C20 Fe1 C14 109.1(5) . . ?
C13 Fe1 C15 67.5(4) . . ?
C11 Fe1 C15 39.0(3) . . ?
C18 Fe1 C15 118.4(4) . . ?
C19 Fe1 C15 109.9(4) . . ?
C16 Fe1 C15 168.3(5) . . ?
C20 Fe1 C15 128.7(4) . . ?
C14 Fe1 C15 41.7(3) . . ?
C13 Fe1 C12 39.4(3) . . ?
C11 Fe1 C12 41.8(3) . . ?
C18 Fe1 C12 126.3(4) . . ?
C19 Fe1 C12 166.4(4) . . ?
C16 Fe1 C12 120.5(4) . . ?
C20 Fe1 C12 154.2(4) . . ?
C14 Fe1 C12 67.7(4) . . ?
C15 Fe1 C12 67.1(3) . . ?
C13 Fe1 C17 128.7(4) . . ?
C11 Fe1 C17 115.6(4) . . ?
C18 Fe1 C17 38.4(4) . . ?
C19 Fe1 C17 68.1(5) . . ?
C16 Fe1 C17 41.3(5) . . ?
C20 Fe1 C17 70.2(5) . . ?
C14 Fe1 C17 167.3(4) . . ?
C15 Fe1 C17 148.5(4) . . ?
C12 Fe1 C17 107.1(4) . . ?
C39 Fe2 C35 121.1(4) . . ?
C39 Fe2 C40 39.1(4) . . ?
C35 Fe2 C40 107.4(4) . . ?
C39 Fe2 C36 68.6(4) . . ?
C35 Fe2 C36 121.7(4) . . ?
C40 Fe2 C36 40.6(4) . . ?
C39 Fe2 C37 70.3(4) . . ?
C35 Fe2 C37 159.4(4) . . ?
C40 Fe2 C37 69.7(5) . . ?
C36 Fe2 C37 42.9(4) . . ?
C39 Fe2 C38 43.8(4) . . ?
C35 Fe2 C38 160.8(4) . . ?
C40 Fe2 C38 68.5(4) . . ?
C36 Fe2 C38 68.3(4) . . ?
C37 Fe2 C38 38.7(4) . . ?
C39 Fe2 C33 123.6(4) . . ?
C35 Fe2 C33 67.8(4) . . ?
C40 Fe2 C33 158.3(4) . . ?
C36 Fe2 C33 160.2(4) . . ?
C37 Fe2 C33 122.4(4) . . ?
C38 Fe2 C33 108.5(4) . . ?
C39 Fe2 C34 106.7(4) . . ?
C35 Fe2 C34 42.6(4) . . ?
C40 Fe2 C34 123.8(4) . . ?
C36 Fe2 C34 159.9(4) . . ?
C37 Fe2 C34 155.9(4) . . ?
C38 Fe2 C34 122.8(4) . . ?
C33 Fe2 C34 38.3(4) . . ?
C39 Fe2 C32 161.1(4) . . ?
C35 Fe2 C32 69.7(4) . . ?
C40 Fe2 C32 157.9(4) . . ?
C36 Fe2 C32 121.0(4) . . ?
C37 Fe2 C32 104.9(4) . . ?
C38 Fe2 C32 121.4(4) . . ?
C33 Fe2 C32 42.6(3) . . ?
C34 Fe2 C32 69.8(4) . . ?
C39 Fe2 C31 157.1(4) . . ?
C35 Fe2 C31 41.8(4) . . ?
C40 Fe2 C31 122.4(4) . . ?
C36 Fe2 C31 105.4(4) . . ?
C37 Fe2 C31 121.4(4) . . ?
C38 Fe2 C31 156.4(4) . . ?
C33 Fe2 C31 69.2(4) . . ?
C34 Fe2 C31 70.9(4) . . ?
C32 Fe2 C31 40.9(4) . . ?
C52 Fe3 C55 67.6(4) . . ?
C52 Fe3 C60 163.3(4) . . ?
C55 Fe3 C60 110.8(4) . . ?
C52 Fe3 C53 40.4(4) . . ?
C55 Fe3 C53 67.7(4) . . ?
C60 Fe3 C53 155.9(4) . . ?
C52 Fe3 C57 121.6(4) . . ?
C55 Fe3 C57 160.1(4) . . ?
C60 Fe3 C57 65.8(4) . . ?
C53 Fe3 C57 106.9(4) . . ?
C52 Fe3 C58 109.1(4) . . ?
C55 Fe3 C58 158.4(4) . . ?
C60 Fe3 C58 65.8(4) . . ?
C53 Fe3 C58 124.7(4) . . ?
C57 Fe3 C58 40.4(4) . . ?
C52 Fe3 C59 125.8(4) . . ?
C55 Fe3 C59 124.6(4) . . ?
C60 Fe3 C59 40.2(4) . . ?
C53 Fe3 C59 160.6(4) . . ?
C57 Fe3 C59 66.7(4) . . ?
C58 Fe3 C59 38.7(4) . . ?
C52 Fe3 C51 41.5(3) . . ?
C55 Fe3 C51 41.2(3) . . ?
C60 Fe3 C51 126.0(4) . . ?
C53 Fe3 C51 69.9(4) . . ?
C57 Fe3 C51 157.1(4) . . ?
C58 Fe3 C51 121.8(4) . . ?
C59 Fe3 C51 108.5(4) . . ?
C52 Fe3 C56 154.4(4) . . ?
C55 Fe3 C56 123.4(4) . . ?
C60 Fe3 C56 41.0(4) . . ?
C53 Fe3 C56 118.1(4) . . ?
C57 Fe3 C56 40.6(4) . . ?
C58 Fe3 C56 69.3(4) . . ?
C59 Fe3 C56 69.8(4) . . ?
C51 Fe3 C56 161.3(4) . . ?
C52 Fe3 C54 67.5(4) . . ?
C55 Fe3 C54 42.0(3) . . ?
C60 Fe3 C54 123.3(4) . . ?
C53 Fe3 C54 39.0(4) . . ?
C57 Fe3 C54 121.7(4) . . ?
C58 Fe3 C54 158.5(4) . . ?
C59 Fe3 C54 160.1(4) . . ?
C51 Fe3 C54 70.8(3) . . ?
C56 Fe3 C54 104.2(4) . . ?
C9 N1 C3 108.4(6) . . ?
C9 N1 C2 127.3(6) . . ?
C3 N1 C2 124.3(6) . . ?
C9 N2 C8 110.8(7) . . ?
C9 N2 C10 121.7(7) . . ?
C8 N2 C10 126.8(6) . . ?
C29 N3 C23 110.3(6) . . ?
C29 N3 C22 125.5(6) . . ?
C23 N3 C22 124.2(5) . . ?
C29 N4 C28 111.2(7) . . ?
C29 N4 C30 124.1(7) . . ?
C28 N4 C30 124.7(7) . . ?
C49 N5 C42 129.9(5) . . ?
C49 N5 C43 107.6(6) . . ?
C42 N5 C43 122.4(5) . . ?
C49 N6 C48 107.4(6) . . ?
C49 N6 C50 125.7(7) . . ?
C48 N6 C50 126.3(7) . . ?
C61 C1 C65 120.1(5) . . ?
C61 C1 C2 119.8(7) . . ?
C65 C1 C2 119.4(6) . . ?
C1 C2 N1 115.1(5) . . ?
C1 C2 H2A 108.4 . . ?
N1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.8 . . ?
N1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.4 . . ?
C8 C3 C4 119.8(8) . . ?
C8 C3 N1 107.1(7) . . ?
C4 C3 N1 133.0(7) . . ?
C5 C4 C3 117.8(8) . . ?
C5 C4 H4A 121.1 . . ?
C3 C4 H4A 121.1 . . ?
C4 C5 C6 119.9(9) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C7 C6 C5 124.3(8) . . ?
C7 C6 H6A 117.8 . . ?
C5 C6 H6A 117.8 . . ?
C6 C7 C8 115.3(8) . . ?
C6 C7 H7A 122.4 . . ?
C8 C7 H7A 122.4 . . ?
C7 C8 C3 122.5(8) . . ?
C7 C8 N2 133.2(8) . . ?
C3 C8 N2 104.3(7) . . ?
N2 C9 N1 109.4(7) . . ?
N2 C9 H9A 125.3 . . ?
N1 C9 H9A 125.3 . . ?
C11 C10 N2 112.8(7) . . ?
C11 C10 H10A 109.0 . . ?
N2 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N2 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C15 C11 C10 124.6(8) . . ?
C15 C11 C12 107.2(8) . . ?
C10 C11 C12 128.0(8) . . ?
C15 C11 Fe1 71.0(5) . . ?
C10 C11 Fe1 127.6(6) . . ?
C12 C11 Fe1 70.6(5) . . ?
C13 C12 C11 106.6(8) . . ?
C13 C12 Fe1 68.6(5) . . ?
C11 C12 Fe1 67.6(5) . . ?
C13 C12 H12A 126.7 . . ?
C11 C12 H12A 126.7 . . ?
Fe1 C12 H12A 126.7 . . ?
C12 C13 C14 111.1(8) . . ?
C12 C13 Fe1 72.1(5) . . ?
C14 C13 Fe1 70.5(6) . . ?
C12 C13 H13A 124.4 . . ?
C14 C13 H13A 124.4 . . ?
Fe1 C13 H13A 124.4 . . ?
C13 C14 C15 104.9(8) . . ?
C13 C14 Fe1 69.3(5) . . ?
C15 C14 Fe1 69.2(5) . . ?
C13 C14 H14A 127.5 . . ?
C15 C14 H14A 127.5 . . ?
Fe1 C14 H14A 127.5 . . ?
C11 C15 C14 110.0(8) . . ?
C11 C15 Fe1 70.0(5) . . ?
C14 C15 Fe1 69.1(5) . . ?
C11 C15 H15A 125.0 . . ?
C14 C15 H15A 125.0 . . ?
Fe1 C15 H15A 125.0 . . ?
C20 C16 C17 111.8(11) . . ?
C20 C16 Fe1 69.7(6) . . ?
C17 C16 Fe1 71.9(6) . . ?
C20 C16 H16A 124.1 . . ?
C17 C16 H16A 124.1 . . ?
Fe1 C16 H16A 124.1 . . ?
C18 C17 C16 102.5(12) . . ?
C18 C17 Fe1 67.7(7) . . ?
C16 C17 Fe1 66.8(7) . . ?
C18 C17 H17A 128.7 . . ?
C16 C17 H17A 128.7 . . ?
Fe1 C17 H17A 128.7 . . ?
C17 C18 C19 110.2(12) . . ?
C17 C18 Fe1 73.8(8) . . ?
C19 C18 Fe1 69.1(7) . . ?
C17 C18 H18A 124.9 . . ?
C19 C18 H18A 124.9 . . ?
Fe1 C18 H18A 124.9 . . ?
C20 C19 C18 109.7(12) . . ?
C20 C19 Fe1 71.1(7) . . ?
C18 C19 Fe1 68.6(7) . . ?
C20 C19 H19A 125.2 . . ?
C18 C19 H19A 125.2 . . ?
Fe1 C19 H19A 125.2 . . ?
C19 C20 C16 105.8(13) . . ?
C19 C20 Fe1 71.0(7) . . ?
C16 C20 Fe1 69.6(7) . . ?
C19 C20 H20A 127.1 . . ?
C16 C20 H20A 127.1 . . ?
Fe1 C20 H20A 127.1 . . ?
C65 C21 C63 121.9(5) . . ?
C65 C21 C22 117.8(6) . . ?
C63 C21 C22 119.6(6) . . ?
C21 C22 N3 116.3(5) . . ?
C21 C22 H22A 109.0 . . ?
N3 C22 H22A 108.6 . . ?
C21 C22 H22B 107.5 . . ?
N3 C22 H22B 107.6 . . ?
H22A C22 H22B 107.4 . . ?
N3 C23 C24 132.4(7) . . ?
N3 C23 C28 106.6(7) . . ?
C24 C23 C28 120.9(8) . . ?
C25 C24 C23 116.4(8) . . ?
C25 C24 H24A 121.8 . . ?
C23 C24 H24A 121.8 . . ?
C24 C25 C26 123.0(8) . . ?
C24 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C27 C26 C25 122.6(8) . . ?
C27 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
C26 C27 C28 114.8(8) . . ?
C26 C27 H27A 122.6 . . ?
C28 C27 H27A 122.6 . . ?
N4 C28 C23 104.8(7) . . ?
N4 C28 C27 133.0(8) . . ?
C23 C28 C27 122.2(8) . . ?
N4 C29 N3 107.1(7) . . ?
N4 C29 H29A 126.4 . . ?
N3 C29 H29A 126.4 . . ?
C31 C30 N4 110.0(7) . . ?
C31 C30 H30A 109.7 . . ?
N4 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
N4 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C35 107.0(8) . . ?
C32 C31 C30 126.3(8) . . ?
C35 C31 C30 126.6(9) . . ?
C32 C31 Fe2 69.3(5) . . ?
C35 C31 Fe2 67.4(5) . . ?
C30 C31 Fe2 125.4(7) . . ?
C31 C32 C33 105.5(8) . . ?
C31 C32 Fe2 69.8(5) . . ?
C33 C32 Fe2 68.0(5) . . ?
C31 C32 H32A 127.2 . . ?
C33 C32 H32A 127.2 . . ?
Fe2 C32 H32A 127.2 . . ?
C34 C33 C32 112.0(9) . . ?
C34 C33 Fe2 70.9(6) . . ?
C32 C33 Fe2 69.4(5) . . ?
C34 C33 H33A 123.9 . . ?
C32 C33 H33A 123.9 . . ?
Fe2 C33 H33A 123.9 . . ?
C33 C34 C35 107.0(9) . . ?
C33 C34 Fe2 70.8(6) . . ?
C35 C34 Fe2 67.9(6) . . ?
C33 C34 H34A 126.5 . . ?
C35 C34 H34A 126.5 . . ?
Fe2 C34 H34A 126.5 . . ?
C31 C35 C34 108.4(8) . . ?
C31 C35 Fe2 70.7(5) . . ?
C34 C35 Fe2 69.4(6) . . ?
C31 C35 H35A 125.8 . . ?
C34 C35 H35A 125.8 . . ?
Fe2 C35 H35A 125.8 . . ?
C40 C36 C37 106.5(9) . . ?
C40 C36 Fe2 69.5(7) . . ?
C37 C36 Fe2 68.6(6) . . ?
C40 C36 H36A 126.8 . . ?
C37 C36 H36A 126.8 . . ?
Fe2 C36 H36A 126.8 . . ?
C38 C37 C36 107.4(10) . . ?
C38 C37 Fe2 71.1(7) . . ?
C36 C37 Fe2 68.5(6) . . ?
C38 C37 H37A 126.3 . . ?
C36 C37 H37A 126.3 . . ?
Fe2 C37 H37A 126.3 . . ?
C37 C38 C39 108.8(10) . . ?
C37 C38 Fe2 70.3(6) . . ?
C39 C38 Fe2 67.3(5) . . ?
C37 C38 H38A 125.5 . . ?
C39 C38 H38A 125.5 . . ?
Fe2 C38 H38A 125.5 . . ?
C40 C39 C38 105.6(10) . . ?
C40 C39 Fe2 70.7(6) . . ?
C38 C39 Fe2 68.9(6) . . ?
C40 C39 H39A 127.1 . . ?
C38 C39 H39A 127.1 . . ?
Fe2 C39 H39A 127.1 . . ?
C39 C40 C36 111.5(11) . . ?
C39 C40 Fe2 70.2(7) . . ?
C36 C40 Fe2 69.9(7) . . ?
C39 C40 H40A 124.2 . . ?
C36 C40 H40A 124.2 . . ?
Fe2 C40 H40A 124.2 . . ?
C61 C41 C63 115.3(5) . . ?
C61 C41 C42 121.6(5) . . ?
C63 C41 C42 123.0(5) . . ?
N5 C42 C41 114.8(5) . . ?
N5 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
N5 C42 H42B 108.3 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C48 130.5(7) . . ?
C44 C43 N5 128.7(7) . . ?
C48 C43 N5 100.8(6) . . ?
C43 C44 C45 108.9(8) . . ?
C43 C44 H44A 125.5 . . ?
C45 C44 H44A 125.5 . . ?
C44 C45 C46 126.6(8) . . ?
C44 C45 H45A 116.7 . . ?
C46 C45 H45A 116.7 . . ?
C47 C46 C45 118.3(8) . . ?
C47 C46 H46A 120.9 . . ?
C45 C46 H46A 120.9 . . ?
C46 C47 C48 119.9(8) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C47 C48 N6 133.3(8) . . ?
C47 C48 C43 115.7(7) . . ?
N6 C48 C43 111.0(7) . . ?
N6 C49 N5 113.2(7) . . ?
N6 C49 H49A 123.4 . . ?
N5 C49 H49A 123.4 . . ?
N6 C50 C51 108.6(6) . . ?
N6 C50 H50A 110.0 . . ?
C51 C50 H50A 110.0 . . ?
N6 C50 H50B 110.0 . . ?
C51 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C55 C51 C52 101.7(8) . . ?
C55 C51 C50 129.9(8) . . ?
C52 C51 C50 128.4(8) . . ?
C55 C51 Fe3 67.2(5) . . ?
C52 C51 Fe3 67.1(5) . . ?
C50 C51 Fe3 128.5(5) . . ?
C53 C52 C51 111.5(9) . . ?
C53 C52 Fe3 70.7(6) . . ?
C51 C52 Fe3 71.4(5) . . ?
C53 C52 H52A 124.3 . . ?
C51 C52 H52A 124.3 . . ?
Fe3 C52 H52A 124.3 . . ?
C54 C53 C52 110.9(9) . . ?
C54 C53 Fe3 73.4(6) . . ?
C52 C53 Fe3 68.9(5) . . ?
C54 C53 H53A 124.6 . . ?
C52 C53 H53A 124.6 . . ?
Fe3 C53 H53A 124.6 . . ?
C53 C54 C55 103.6(9) . . ?
C53 C54 Fe3 67.6(5) . . ?
C55 C54 Fe3 65.4(5) . . ?
C53 C54 H54A 128.2 . . ?
C55 C54 H54A 128.2 . . ?
Fe3 C54 H54A 128.2 . . ?
C51 C55 C54 112.2(8) . . ?
C51 C55 Fe3 71.5(5) . . ?
C54 C55 Fe3 72.6(5) . . ?
C51 C55 H55A 123.9 . . ?
C54 C55 H55A 123.9 . . ?
Fe3 C55 H55A 123.9 . . ?
C57 C56 C60 100.6(9) . . ?
C57 C56 Fe3 68.0(5) . . ?
C60 C56 Fe3 67.5(6) . . ?
C57 C56 H56A 129.6 . . ?
C60 C56 H56A 129.6 . . ?
Fe3 C56 H56A 129.6 . . ?
C58 C57 C56 111.7(9) . . ?
C58 C57 Fe3 70.4(5) . . ?
C56 C57 Fe3 71.4(5) . . ?
C58 C57 H57A 124.2 . . ?
C56 C57 H57A 124.2 . . ?
Fe3 C57 H57A 124.2 . . ?
C59 C58 C57 108.4(10) . . ?
C59 C58 Fe3 70.7(6) . . ?
C57 C58 Fe3 69.2(5) . . ?
C59 C58 H58A 125.8 . . ?
C57 C58 H58A 125.8 . . ?
Fe3 C58 H58A 125.8 . . ?
C58 C59 C60 106.5(10) . . ?
C58 C59 Fe3 70.5(6) . . ?
C60 C59 Fe3 68.8(6) . . ?
C58 C59 H59A 126.7 . . ?
C60 C59 H59A 126.7 . . ?
Fe3 C59 H59A 126.7 . . ?
C59 C60 C56 112.8(10) . . ?
C59 C60 Fe3 71.0(6) . . ?
C56 C60 Fe3 71.6(6) . . ?
C59 C60 H60A 123.6 . . ?
C56 C60 H60A 123.6 . . ?
Fe3 C60 H60A 123.6 . . ?
C1 C61 C41 122.3(5) . . ?
C1 C61 C62 118.5(7) . . ?
C41 C61 C62 119.2(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 109.2 . . ?
C61 C62 H62C 109.7 . . ?
H62A C62 H62C 109.3 . . ?
H62B C62 H62C 109.3 . . ?
C21 C63 C41 121.3(5) . . ?
C21 C63 C64 124.8(7) . . ?
C41 C63 C64 113.9(6) . . ?
C63 C64 H64A 110.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 108.7 . . ?
C63 C64 H64C 108.8 . . ?
H64A C64 H64C 109.3 . . ?
H64B C64 H64C 109.0 . . ?
C21 C65 C1 119.1(5) . . ?
C21 C65 C66 119.3(6) . . ?
C1 C65 C66 120.5(5) . . ?
C65 C66 H66A 108.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 109.1 . . ?
C65 C66 H66C 111.3 . . ?
H66A C66 H66C 108.8 . . ?
H66B C66 H66C 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.081