# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_g130308a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 N2 O2, Cl4 Fe '
_chemical_formula_sum            'C37 H51 Cl4 Fe N2 O2'
_chemical_formula_weight         753.45

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.6980(6)
_cell_length_b                   16.1029(9)
_cell_length_c                   19.8555(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.257(5)
_cell_angle_gamma                90.00
_cell_volume                     4017.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    202(2)
_cell_measurement_reflns_used    4854
_cell_measurement_theta_min      3.9290
_cell_measurement_theta_max      26.6470

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      202(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24045
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7454
_reflns_number_gt                5236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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. The number of restraints was 
 reported as 17.Their Fe1-Cl1,Fe1-Cl1A,Fe1-Cl1B,Fe1-Cl2,Fe1-Cl2A,Fe1-Cl2B,
 Fe1-Cl3,Fe1-Cl3A,Fe1-Cl3B,C31-H31A,C31-H31B,C31-H31C,C25-H25A,C25-H25B,C25-H25C,
 O1-H1 and O2-H2 distances were constrained.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+2.5275P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7454
_refine_ls_number_parameters     467
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.89582(6) 0.27833(4) 0.22457(3) 0.0680(3) Uani 1 1 d D . .
Cl1 Cl 1.0631(10) 0.2346(8) 0.2221(13) 0.0743(19) Uani 0.33 1 d PD A 1
Cl2 Cl 0.7881(13) 0.1822(9) 0.2699(8) 0.123(3) Uani 0.33 1 d PD A 1
Cl3 Cl 0.9027(19) 0.4098(11) 0.2593(16) 0.105(3) Uani 0.33 1 d PD A 1
Cl4 Cl 0.82164(8) 0.28719(7) 0.11882(6) 0.0601(3) Uani 1 1 d . A .
Cl1A Cl 1.0672(12) 0.2485(12) 0.2312(12) 0.0743(19) Uani 0.33 1 d PD A 2
Cl2A Cl 0.8198(11) 0.2140(6) 0.2974(5) 0.123(3) Uani 0.33 1 d PD A 2
Cl3A Cl 0.919(3) 0.4078(10) 0.2592(14) 0.105(3) Uani 0.33 1 d PD A 2
Cl1B Cl 1.0485(11) 0.2237(10) 0.2372(8) 0.0743(19) Uani 0.33 1 d PD A 3
Cl2B Cl 0.8259(13) 0.1830(10) 0.2778(7) 0.123(3) Uani 0.33 1 d PD A 3
Cl3B Cl 0.883(2) 0.3945(9) 0.2764(8) 0.105(3) Uani 0.33 1 d PD A 3
N1 N 0.0651(2) 0.32257(18) 0.99445(15) 0.0375(7) Uani 1 1 d . . .
N2 N 0.1225(2) 0.40715(18) 0.92241(14) 0.0361(7) Uani 1 1 d . . .
O1 O 0.0324(3) 0.14851(19) 0.91107(16) 0.0621(8) Uani 1 1 d D . .
H1 H 0.022(4) 0.114(3) 0.880(2) 0.093 Uiso 1 1 d D . .
O2 O 0.2666(2) 0.28515(16) 0.87716(15) 0.0501(7) Uani 1 1 d D . .
C1 C 0.0844(3) 0.3324(2) 0.93140(19) 0.0390(8) Uani 1 1 d . . .
H1A H 0.0724 0.2911 0.8970 0.047 Uiso 1 1 calc R . .
H2 H 0.296(3) 0.2404(14) 0.880(2) 0.058 Uiso 1 1 d D . .
C2 C 0.0928(2) 0.3957(2) 1.02988(17) 0.0358(8) Uani 1 1 d . . .
C3 C 0.1287(2) 0.4502(2) 0.98345(17) 0.0345(8) Uani 1 1 d . . .
C4 C 0.1596(2) 0.5307(2) 1.00124(19) 0.0397(8) Uani 1 1 d . . .
H4 H 0.1834 0.5680 0.9695 0.048 Uiso 1 1 calc R . .
C5 C 0.1539(3) 0.5540(3) 1.0679(2) 0.0465(9) Uani 1 1 d . . .
H5 H 0.1743 0.6086 1.0823 0.056 Uiso 1 1 calc R . .
C6 C 0.1188(3) 0.4989(3) 1.11414(19) 0.0471(9) Uani 1 1 d . . .
H6 H 0.1162 0.5173 1.1593 0.057 Uiso 1 1 calc R . .
C7 C 0.0879(3) 0.4193(3) 1.09674(19) 0.0450(9) Uani 1 1 d . . .
H7 H 0.0645 0.3822 1.1287 0.054 Uiso 1 1 calc R . .
C8 C 0.0301(3) 0.2437(2) 1.0231(2) 0.0459(9) Uani 1 1 d . . .
H8A H -0.0385 0.2262 0.9967 0.055 Uiso 1 1 calc R . .
H8B H 0.0184 0.2530 1.0707 0.055 Uiso 1 1 calc R . .
C9 C 0.1109(3) 0.1755(2) 1.02124(19) 0.0413(8) Uani 1 1 d . . .
C10 C 0.1090(3) 0.1267(2) 0.96371(19) 0.0436(9) Uani 1 1 d . . .
C11 C 0.1816(3) 0.0614(2) 0.9615(2) 0.0496(10) Uani 1 1 d . . .
C12 C 0.2552(3) 0.0506(2) 1.0196(2) 0.0504(10) Uani 1 1 d . . .
H12 H 0.3052 0.0067 1.0196 0.061 Uiso 1 1 calc R . .
C13 C 0.2611(3) 0.0991(2) 1.0777(2) 0.0466(9) Uani 1 1 d . . .
C14 C 0.1868(3) 0.1622(2) 1.07717(19) 0.0445(9) Uani 1 1 d . . .
H14 H 0.1883 0.1970 1.1160 0.053 Uiso 1 1 calc R . .
C15 C 0.1651(3) 0.4349(2) 0.86067(18) 0.0392(8) Uani 1 1 d . . .
H15A H 0.1433 0.4931 0.8504 0.047 Uiso 1 1 calc R . .
H15B H 0.1348 0.4001 0.8215 0.047 Uiso 1 1 calc R . .
C16 C 0.2851(3) 0.4290(2) 0.86993(16) 0.0349(8) Uani 1 1 d . . .
C17 C 0.3345(3) 0.3520(2) 0.87907(17) 0.0366(8) Uani 1 1 d . . .
C18 C 0.4463(3) 0.3445(2) 0.88819(16) 0.0365(8) Uani 1 1 d . . .
C19 C 0.5024(3) 0.4179(2) 0.88466(16) 0.0357(8) Uani 1 1 d . . .
H19 H 0.5779 0.4147 0.8906 0.043 Uiso 1 1 calc R . .
C20 C 0.4557(3) 0.4959(2) 0.87303(15) 0.0340(7) Uani 1 1 d . . .
C21 C 0.3459(3) 0.5000(2) 0.86730(16) 0.0343(7) Uani 1 1 d . . .
H21 H 0.3116 0.5525 0.8615 0.041 Uiso 1 1 calc R . .
C22 C 0.1792(4) 0.0029(3) 0.8998(2) 0.0629(12) Uani 1 1 d . . .
C23 C 0.1985(5) 0.0539(4) 0.8371(3) 0.0875(17) Uani 1 1 d . . .
H23A H 0.1439 0.0970 0.8282 0.131 Uiso 1 1 calc R . .
H23B H 0.1951 0.0171 0.7975 0.131 Uiso 1 1 calc R . .
H23C H 0.2690 0.0799 0.8458 0.131 Uiso 1 1 calc R . .
C24 C 0.2674(5) -0.0632(3) 0.9126(3) 0.0923(18) Uani 1 1 d . . .
H24A H 0.3369 -0.0358 0.9208 0.138 Uiso 1 1 calc R . .
H24B H 0.2642 -0.0993 0.8726 0.138 Uiso 1 1 calc R . .
H24C H 0.2571 -0.0965 0.9524 0.138 Uiso 1 1 calc R . .
C25 C 0.0729(5) -0.0430(3) 0.8878(3) 0.0806(15) Uani 1 1 d D . .
H25A H 0.063(5) -0.080(3) 0.926(2) 0.121 Uiso 1 1 d D . .
H25B H 0.075(5) -0.080(3) 0.849(2) 0.121 Uiso 1 1 d D . .
H25C H 0.010(3) -0.008(3) 0.878(3) 0.121 Uiso 1 1 d D . .
C26 C 0.3433(3) 0.0791(3) 1.1400(2) 0.0556(10) Uani 1 1 d . . .
C27 C 0.3390(5) 0.1396(4) 1.1986(3) 0.0976(19) Uani 1 1 d . . .
H27A H 0.3963 0.1266 1.2356 0.146 Uiso 1 1 calc R . .
H27B H 0.2702 0.1346 1.2150 0.146 Uiso 1 1 calc R . .
H27C H 0.3479 0.1964 1.1827 0.146 Uiso 1 1 calc R . .
C28 C 0.3196(5) -0.0071(4) 1.1663(3) 0.109(2) Uani 1 1 d . . .
H28A H 0.3216 -0.0481 1.1300 0.164 Uiso 1 1 calc R . .
H28B H 0.2489 -0.0072 1.1806 0.164 Uiso 1 1 calc R . .
H28C H 0.3733 -0.0214 1.2051 0.164 Uiso 1 1 calc R . .
C29 C 0.4545(4) 0.0811(5) 1.1218(3) 0.108(2) Uani 1 1 d . . .
H29A H 0.4606 0.0403 1.0860 0.162 Uiso 1 1 calc R . .
H29B H 0.5057 0.0677 1.1621 0.162 Uiso 1 1 calc R . .
H29C H 0.4696 0.1367 1.1055 0.162 Uiso 1 1 calc R . .
C30 C 0.5027(3) 0.2601(2) 0.8995(2) 0.0447(9) Uani 1 1 d . . .
C31 C 0.4669(4) 0.2127(3) 0.9603(2) 0.0620(12) Uani 1 1 d D . .
H31A H 0.509(4) 0.1617(19) 0.969(3) 0.093 Uiso 1 1 d D . .
H31B H 0.3914(15) 0.198(3) 0.956(3) 0.093 Uiso 1 1 d D . .
H31C H 0.483(4) 0.248(3) 1.0005(17) 0.093 Uiso 1 1 d D . .
C32 C 0.4791(4) 0.2081(3) 0.8342(2) 0.0637(12) Uani 1 1 d . . .
H32A H 0.4020 0.2031 0.8212 0.095 Uiso 1 1 calc R . .
H32B H 0.5104 0.1528 0.8422 0.095 Uiso 1 1 calc R . .
H32C H 0.5100 0.2355 0.7975 0.095 Uiso 1 1 calc R . .
C33 C 0.6226(3) 0.2701(3) 0.9161(3) 0.0656(13) Uani 1 1 d . . .
H33A H 0.6495 0.2987 0.8784 0.098 Uiso 1 1 calc R . .
H33B H 0.6559 0.2153 0.9226 0.098 Uiso 1 1 calc R . .
H33C H 0.6397 0.3028 0.9578 0.098 Uiso 1 1 calc R . .
C34 C 0.5255(3) 0.5727(2) 0.86857(18) 0.0399(8) Uani 1 1 d . . .
C35 C 0.5952(3) 0.5865(3) 0.9371(2) 0.0524(10) Uani 1 1 d . . .
H35A H 0.5498 0.5958 0.9724 0.079 Uiso 1 1 calc R . .
H35B H 0.6408 0.6351 0.9342 0.079 Uiso 1 1 calc R . .
H35C H 0.6397 0.5374 0.9488 0.079 Uiso 1 1 calc R . .
C36 C 0.4592(3) 0.6508(3) 0.8504(2) 0.0562(11) Uani 1 1 d . . .
H36A H 0.4121 0.6419 0.8074 0.084 Uiso 1 1 calc R . .
H36B H 0.5066 0.6978 0.8456 0.084 Uiso 1 1 calc R . .
H36C H 0.4164 0.6627 0.8866 0.084 Uiso 1 1 calc R . .
C37 C 0.5985(3) 0.5589(3) 0.8138(2) 0.0515(10) Uani 1 1 d . . .
H37A H 0.6420 0.5092 0.8250 0.077 Uiso 1 1 calc R . .
H37B H 0.6450 0.6072 0.8122 0.077 Uiso 1 1 calc R . .
H37C H 0.5548 0.5515 0.7693 0.077 Uiso 1 1 calc 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 0.0864(5) 0.0738(5) 0.0471(4) 0.0188(3) 0.0204(3) 0.0401(4)
Cl1 0.081(3) 0.090(6) 0.051(3) 0.011(3) 0.0046(16) 0.044(3)
Cl2 0.183(6) 0.126(4) 0.081(4) 0.040(2) 0.087(5) 0.025(5)
Cl3 0.169(10) 0.093(3) 0.047(4) -0.001(3) -0.006(5) 0.075(4)
Cl4 0.0532(6) 0.0693(7) 0.0589(6) 0.0161(5) 0.0120(5) 0.0143(5)
Cl1A 0.081(3) 0.090(6) 0.051(3) 0.011(3) 0.0046(16) 0.044(3)
Cl2A 0.183(6) 0.126(4) 0.081(4) 0.040(2) 0.087(5) 0.025(5)
Cl3A 0.169(10) 0.093(3) 0.047(4) -0.001(3) -0.006(5) 0.075(4)
Cl1B 0.081(3) 0.090(6) 0.051(3) 0.011(3) 0.0046(16) 0.044(3)
Cl2B 0.183(6) 0.126(4) 0.081(4) 0.040(2) 0.087(5) 0.025(5)
Cl3B 0.169(10) 0.093(3) 0.047(4) -0.001(3) -0.006(5) 0.075(4)
N1 0.0312(14) 0.0354(16) 0.0466(17) 0.0045(13) 0.0079(13) 0.0047(12)
N2 0.0309(13) 0.0386(16) 0.0387(16) 0.0026(13) 0.0046(12) 0.0039(13)
O1 0.0652(17) 0.0569(19) 0.0597(19) -0.0064(15) -0.0061(16) -0.0072(15)
O2 0.0508(15) 0.0354(14) 0.0662(18) -0.0020(13) 0.0147(14) 0.0024(12)
C1 0.0337(16) 0.037(2) 0.047(2) -0.0016(16) 0.0070(15) 0.0046(15)
C2 0.0231(14) 0.043(2) 0.0403(19) 0.0059(16) 0.0016(14) 0.0106(14)
C3 0.0216(14) 0.041(2) 0.0393(19) 0.0039(16) -0.0020(13) 0.0085(14)
C4 0.0292(16) 0.040(2) 0.048(2) 0.0044(16) 0.0007(15) 0.0061(15)
C5 0.0336(17) 0.049(2) 0.055(2) -0.0097(19) -0.0013(17) 0.0027(17)
C6 0.0335(17) 0.065(3) 0.041(2) -0.0090(19) -0.0021(16) 0.0102(18)
C7 0.0326(17) 0.062(3) 0.040(2) 0.0047(18) 0.0036(15) 0.0084(17)
C8 0.0414(19) 0.041(2) 0.058(2) 0.0061(18) 0.0165(18) 0.0007(17)
C9 0.0411(18) 0.036(2) 0.048(2) 0.0063(17) 0.0129(17) -0.0030(16)
C10 0.0411(18) 0.043(2) 0.046(2) 0.0042(17) 0.0048(17) -0.0024(17)
C11 0.054(2) 0.040(2) 0.058(3) -0.0040(18) 0.018(2) -0.0071(18)
C12 0.054(2) 0.038(2) 0.063(3) 0.0025(19) 0.019(2) 0.0062(18)
C13 0.049(2) 0.040(2) 0.052(2) 0.0065(18) 0.0118(18) 0.0017(17)
C14 0.053(2) 0.039(2) 0.043(2) 0.0038(16) 0.0129(18) -0.0012(17)
C15 0.0373(17) 0.045(2) 0.0347(19) 0.0045(16) 0.0034(15) 0.0031(16)
C16 0.0396(17) 0.039(2) 0.0262(17) 0.0026(14) 0.0055(14) 0.0059(15)
C17 0.0455(18) 0.0362(19) 0.0299(17) -0.0028(14) 0.0113(15) 0.0010(16)
C18 0.0451(18) 0.039(2) 0.0265(16) 0.0007(14) 0.0107(14) 0.0089(16)
C19 0.0350(16) 0.044(2) 0.0290(17) 0.0035(15) 0.0067(14) 0.0072(16)
C20 0.0372(17) 0.042(2) 0.0231(16) 0.0041(14) 0.0043(13) 0.0044(15)
C21 0.0399(17) 0.0364(19) 0.0270(17) 0.0045(14) 0.0066(14) 0.0056(15)
C22 0.072(3) 0.049(3) 0.070(3) -0.017(2) 0.017(2) -0.010(2)
C23 0.108(4) 0.092(4) 0.069(3) -0.032(3) 0.035(3) -0.030(3)
C24 0.092(4) 0.069(3) 0.118(5) -0.043(3) 0.022(3) 0.013(3)
C25 0.086(3) 0.055(3) 0.099(4) -0.023(3) 0.008(3) -0.019(3)
C26 0.055(2) 0.058(3) 0.054(3) 0.010(2) 0.007(2) 0.008(2)
C27 0.098(4) 0.135(6) 0.054(3) 0.008(3) -0.007(3) 0.031(4)
C28 0.116(5) 0.095(5) 0.108(5) 0.049(4) -0.015(4) 0.008(4)
C29 0.062(3) 0.191(8) 0.070(4) 0.024(4) 0.005(3) 0.010(4)
C30 0.054(2) 0.037(2) 0.045(2) 0.0020(17) 0.0137(18) 0.0122(17)
C31 0.084(3) 0.046(3) 0.058(3) 0.015(2) 0.016(3) 0.015(2)
C32 0.086(3) 0.052(3) 0.055(3) -0.009(2) 0.015(2) 0.024(2)
C33 0.054(2) 0.053(3) 0.090(4) 0.009(2) 0.010(2) 0.024(2)
C34 0.0391(18) 0.043(2) 0.0378(19) 0.0031(16) 0.0063(15) 0.0006(16)
C35 0.053(2) 0.051(2) 0.051(2) -0.0062(19) 0.0018(19) 0.0002(19)
C36 0.046(2) 0.047(2) 0.076(3) 0.016(2) 0.008(2) 0.0013(18)
C37 0.049(2) 0.062(3) 0.047(2) 0.0074(19) 0.0152(18) -0.005(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
Fe1 Cl1B 2.111(12) . ?
Fe1 Cl2A 2.120(8) . ?
Fe1 Cl2B 2.129(12) . ?
Fe1 Cl3B 2.154(14) . ?
Fe1 Cl4 2.1790(13) . ?
Fe1 Cl3 2.225(15) . ?
Fe1 Cl1A 2.214(14) . ?
Fe1 Cl3A 2.202(15) . ?
Fe1 Cl1 2.246(13) . ?
Fe1 Cl2 2.330(12) . ?
N1 C1 1.319(4) . ?
N1 C2 1.391(5) . ?
N1 C8 1.486(5) . ?
N2 C1 1.318(4) . ?
N2 C3 1.388(4) . ?
N2 C15 1.479(4) . ?
O1 C10 1.367(5) . ?
O1 H1 0.822(10) . ?
O2 C17 1.376(4) . ?
O2 H2 0.811(10) . ?
C1 H1A 0.9500 . ?
C2 C7 1.390(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.507(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.379(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.403(5) . ?
C11 C12 1.388(6) . ?
C11 C22 1.541(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 C26 1.534(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.384(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.411(5) . ?
C18 C19 1.386(5) . ?
C18 C30 1.538(5) . ?
C19 C20 1.395(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 C34 1.531(5) . ?
C21 H21 0.9500 . ?
C22 C25 1.528(7) . ?
C22 C24 1.540(7) . ?
C22 C23 1.540(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.980(10) . ?
C25 H25B 0.978(10) . ?
C25 H25C 0.982(10) . ?
C26 C29 1.507(7) . ?
C26 C27 1.524(7) . ?
C26 C28 1.528(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.519(6) . ?
C30 C32 1.537(6) . ?
C30 C31 1.549(6) . ?
C31 H31A 0.977(10) . ?
C31 H31B 0.981(10) . ?
C31 H31C 0.976(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.528(5) . ?
C34 C35 1.530(5) . ?
C34 C37 1.543(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1B Fe1 Cl2A 102.4(5) . . ?
Cl1B Fe1 Cl2B 94.7(6) . . ?
Cl2A Fe1 Cl2B 17.5(5) . . ?
Cl1B Fe1 Cl3B 115.9(9) . . ?
Cl2A Fe1 Cl3B 91.4(5) . . ?
Cl2B Fe1 Cl3B 108.9(7) . . ?
Cl1B Fe1 Cl4 113.9(4) . . ?
Cl2A Fe1 Cl4 120.9(4) . . ?
Cl2B Fe1 Cl4 111.9(4) . . ?
Cl3B Fe1 Cl4 110.6(5) . . ?
Cl1B Fe1 Cl3 111.4(8) . . ?
Cl2A Fe1 Cl3 104.8(8) . . ?
Cl2B Fe1 Cl3 122.2(9) . . ?
Cl3B Fe1 Cl3 13.3(9) . . ?
Cl4 Fe1 Cl3 103.2(9) . . ?
Cl1B Fe1 Cl1A 12.7(8) . . ?
Cl2A Fe1 Cl1A 113.1(7) . . ?
Cl2B Fe1 Cl1A 106.9(7) . . ?
Cl3B Fe1 Cl1A 107.6(9) . . ?
Cl4 Fe1 Cl1A 110.9(6) . . ?
Cl3 Fe1 Cl1A 101.2(8) . . ?
Cl1B Fe1 Cl3A 106.1(9) . . ?
Cl2A Fe1 Cl3A 107.7(10) . . ?
Cl2B Fe1 Cl3A 125.1(10) . . ?
Cl3B Fe1 Cl3A 17.1(13) . . ?
Cl4 Fe1 Cl3A 105.0(6) . . ?
Cl3 Fe1 Cl3A 5.5(13) . . ?
Cl1A Fe1 Cl3A 95.7(10) . . ?
Cl1B Fe1 Cl1 10.3(5) . . ?
Cl2A Fe1 Cl1 112.7(6) . . ?
Cl2B Fe1 Cl1 104.3(6) . . ?
Cl3B Fe1 Cl1 114.9(9) . . ?
Cl4 Fe1 Cl1 106.2(6) . . ?
Cl3 Fe1 Cl1 108.1(7) . . ?
Cl1A Fe1 Cl1 7.3(9) . . ?
Cl3A Fe1 Cl1 102.6(9) . . ?
Cl1B Fe1 Cl2 104.9(5) . . ?
Cl2A Fe1 Cl2 20.3(6) . . ?
Cl2B Fe1 Cl2 11.3(8) . . ?
Cl3B Fe1 Cl2 107.6(6) . . ?
Cl4 Fe1 Cl2 102.7(5) . . ?
Cl3 Fe1 Cl2 120.7(8) . . ?
Cl1A Fe1 Cl2 117.3(7) . . ?
Cl3A Fe1 Cl2 124.6(10) . . ?
Cl1 Fe1 Cl2 114.2(5) . . ?
C1 N1 C2 108.1(3) . . ?
C1 N1 C8 124.9(3) . . ?
C2 N1 C8 126.8(3) . . ?
C1 N2 C3 108.3(3) . . ?
C1 N2 C15 125.0(3) . . ?
C3 N2 C15 126.2(3) . . ?
C10 O1 H1 115(4) . . ?
C17 O2 H2 114(3) . . ?
N2 C1 N1 111.1(3) . . ?
N2 C1 H1A 124.5 . . ?
N1 C1 H1A 124.5 . . ?
C7 C2 N1 132.2(3) . . ?
C7 C2 C3 121.5(3) . . ?
N1 C2 C3 106.3(3) . . ?
C4 C3 N2 131.9(3) . . ?
C4 C3 C2 121.8(3) . . ?
N2 C3 C2 106.3(3) . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C2 116.5(4) . . ?
C6 C7 H7 121.8 . . ?
C2 C7 H7 121.7 . . ?
N1 C8 C9 111.8(3) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 120.3(3) . . ?
C14 C9 C8 119.6(3) . . ?
C10 C9 C8 120.2(3) . . ?
O1 C10 C9 114.3(3) . . ?
O1 C10 C11 124.5(4) . . ?
C9 C10 C11 121.2(4) . . ?
C12 C11 C10 115.8(4) . . ?
C12 C11 C22 121.2(4) . . ?
C10 C11 C22 123.0(4) . . ?
C13 C12 C11 124.8(4) . . ?
C13 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
C14 C13 C12 116.8(4) . . ?
C14 C13 C26 123.0(4) . . ?
C12 C13 C26 120.1(3) . . ?
C9 C14 C13 121.1(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N2 C15 C16 111.3(3) . . ?
N2 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N2 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C21 C16 C17 119.9(3) . . ?
C21 C16 C15 120.1(3) . . ?
C17 C16 C15 120.0(3) . . ?
O2 C17 C16 115.2(3) . . ?
O2 C17 C18 123.4(3) . . ?
C16 C17 C18 121.3(3) . . ?
C19 C18 C17 115.8(3) . . ?
C19 C18 C30 122.0(3) . . ?
C17 C18 C30 122.2(3) . . ?
C18 C19 C20 124.6(3) . . ?
C18 C19 H19 117.7 . . ?
C20 C19 H19 117.7 . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 C34 122.8(3) . . ?
C19 C20 C34 120.1(3) . . ?
C16 C21 C20 121.2(3) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C25 C22 C24 107.2(4) . . ?
C25 C22 C23 111.8(4) . . ?
C24 C22 C23 107.7(4) . . ?
C25 C22 C11 109.7(4) . . ?
C24 C22 C11 111.2(4) . . ?
C23 C22 C11 109.2(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 112(4) . . ?
C22 C25 H25B 107(4) . . ?
H25A C25 H25B 105(5) . . ?
C22 C25 H25C 115(4) . . ?
H25A C25 H25C 108(6) . . ?
H25B C25 H25C 109(6) . . ?
C29 C26 C27 107.8(5) . . ?
C29 C26 C28 109.8(5) . . ?
C27 C26 C28 106.8(5) . . ?
C29 C26 C13 110.8(4) . . ?
C27 C26 C13 112.7(4) . . ?
C28 C26 C13 108.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C32 107.9(3) . . ?
C33 C30 C18 111.6(3) . . ?
C32 C30 C18 109.1(3) . . ?
C33 C30 C31 106.4(4) . . ?
C32 C30 C31 110.2(4) . . ?
C18 C30 C31 111.5(3) . . ?
C30 C31 H31A 110(3) . . ?
C30 C31 H31B 117(3) . . ?
H31A C31 H31B 108(5) . . ?
C30 C31 H31C 108(3) . . ?
H31A C31 H31C 107(5) . . ?
H31B C31 H31C 108(5) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 108.6(3) . . ?
C36 C34 C20 112.0(3) . . ?
C35 C34 C20 109.4(3) . . ?
C36 C34 C37 108.6(3) . . ?
C35 C34 C37 108.6(3) . . ?
C20 C34 C37 109.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C3 N2 C1 N1 -0.3(4) . . . . ?
C15 N2 C1 N1 171.8(3) . . . . ?
C2 N1 C1 N2 -0.2(4) . . . . ?
C8 N1 C1 N2 -174.9(3) . . . . ?
C1 N1 C2 C7 179.3(3) . . . . ?
C8 N1 C2 C7 -6.2(5) . . . . ?
C1 N1 C2 C3 0.6(3) . . . . ?
C8 N1 C2 C3 175.1(3) . . . . ?
C1 N2 C3 C4 -177.7(3) . . . . ?
C15 N2 C3 C4 10.4(5) . . . . ?
C1 N2 C3 C2 0.6(3) . . . . ?
C15 N2 C3 C2 -171.3(3) . . . . ?
C7 C2 C3 C4 -1.1(5) . . . . ?
N1 C2 C3 C4 177.8(3) . . . . ?
C7 C2 C3 N2 -179.6(3) . . . . ?
N1 C2 C3 N2 -0.8(3) . . . . ?
N2 C3 C4 C5 178.7(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
N1 C2 C7 C6 -177.6(3) . . . . ?
C3 C2 C7 C6 0.9(5) . . . . ?
C1 N1 C8 C9 61.2(4) . . . . ?
C2 N1 C8 C9 -112.4(4) . . . . ?
N1 C8 C9 C14 93.1(4) . . . . ?
N1 C8 C9 C10 -86.7(4) . . . . ?
C14 C9 C10 O1 -177.5(3) . . . . ?
C8 C9 C10 O1 2.2(5) . . . . ?
C14 C9 C10 C11 2.0(5) . . . . ?
C8 C9 C10 C11 -178.3(3) . . . . ?
O1 C10 C11 C12 178.3(4) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
O1 C10 C11 C22 -3.5(6) . . . . ?
C9 C10 C11 C22 177.0(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C22 C11 C12 C13 -178.4(4) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C11 C12 C13 C26 177.7(4) . . . . ?
C10 C9 C14 C13 -1.5(5) . . . . ?
C8 C9 C14 C13 178.8(3) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C26 C13 C14 C9 -176.7(3) . . . . ?
C1 N2 C15 C16 -97.6(4) . . . . ?
C3 N2 C15 C16 73.0(4) . . . . ?
N2 C15 C16 C21 -117.4(3) . . . . ?
N2 C15 C16 C17 64.5(4) . . . . ?
C21 C16 C17 O2 -176.5(3) . . . . ?
C15 C16 C17 O2 1.5(4) . . . . ?
C21 C16 C17 C18 2.2(5) . . . . ?
C15 C16 C17 C18 -179.7(3) . . . . ?
O2 C17 C18 C19 176.2(3) . . . . ?
C16 C17 C18 C19 -2.5(5) . . . . ?
O2 C17 C18 C30 -2.3(5) . . . . ?
C16 C17 C18 C30 179.0(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C30 C18 C19 C20 178.6(3) . . . . ?
C18 C19 C20 C21 2.6(5) . . . . ?
C18 C19 C20 C34 -178.7(3) . . . . ?
C17 C16 C21 C20 0.6(5) . . . . ?
C15 C16 C21 C20 -177.5(3) . . . . ?
C19 C20 C21 C16 -2.9(5) . . . . ?
C34 C20 C21 C16 178.4(3) . . . . ?
C12 C11 C22 C25 117.3(5) . . . . ?
C10 C11 C22 C25 -60.8(5) . . . . ?
C12 C11 C22 C24 -1.1(6) . . . . ?
C10 C11 C22 C24 -179.2(4) . . . . ?
C12 C11 C22 C23 -119.9(5) . . . . ?
C10 C11 C22 C23 62.1(5) . . . . ?
C14 C13 C26 C29 -124.9(5) . . . . ?
C12 C13 C26 C29 58.3(6) . . . . ?
C14 C13 C26 C27 -3.9(6) . . . . ?
C12 C13 C26 C27 179.2(4) . . . . ?
C14 C13 C26 C28 114.3(5) . . . . ?
C12 C13 C26 C28 -62.5(5) . . . . ?
C19 C18 C30 C33 8.2(5) . . . . ?
C17 C18 C30 C33 -173.4(3) . . . . ?
C19 C18 C30 C32 -111.0(4) . . . . ?
C17 C18 C30 C32 67.5(4) . . . . ?
C19 C18 C30 C31 127.0(4) . . . . ?
C17 C18 C30 C31 -54.6(5) . . . . ?
C21 C20 C34 C36 -5.6(5) . . . . ?
C19 C20 C34 C36 175.7(3) . . . . ?
C21 C20 C34 C35 114.9(3) . . . . ?
C19 C20 C34 C35 -63.8(4) . . . . ?
C21 C20 C34 C37 -126.1(3) . . . . ?
C19 C20 C34 C37 55.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 932265'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 N2 O2,  Br4 Fe'
_chemical_formula_sum            'C37 H51 Br4 Fe N2 O2'
_chemical_formula_weight         931.29

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.364(3)
_cell_length_b                   11.468(3)
_cell_length_c                   19.427(5)
_cell_angle_alpha                93.341(2)
_cell_angle_beta                 99.459(6)
_cell_angle_gamma                115.939(6)
_cell_volume                     2026.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7631
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5


_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             938
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1983
_exptl_absorpt_correction_T_max  0.5082
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16475
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7479
_reflns_number_gt                4454
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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. Their C26-C27',C26-C28',C26-C29',
 C26-C27,C26-C28 and C26-C29 distances were constrained.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7479
_refine_ls_number_parameters     402
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Br1 Br 0.97998(9) 0.45487(9) 0.09506(6) 0.0661(3) Uani 1 1 d . . .
Br2 Br 0.64079(11) 0.40863(11) -0.03766(6) 0.0773(3) Uani 1 1 d . . .
Br3 Br 0.59923(10) 0.18904(8) 0.10585(6) 0.0689(3) Uani 1 1 d . . .
Br4 Br 0.70182(10) 0.54763(8) 0.15412(6) 0.0711(3) Uani 1 1 d . . .
Fe1 Fe 0.73147(12) 0.39792(10) 0.07834(7) 0.0476(3) Uani 1 1 d . . .
O1 O 0.5215(8) 0.2949(7) 0.2535(4) 0.0720(18) Uani 1 1 d . . .
H1 H 0.5395 0.3289 0.2174 0.108 Uiso 1 1 calc R . .
O2 O -0.0091(6) -0.1638(5) 0.2275(4) 0.0580(15) Uani 1 1 d . . .
H2 H -0.0698 -0.2267 0.1975 0.087 Uiso 1 1 calc R . .
N1 N 0.2405(6) 0.1595(5) 0.1129(3) 0.0341(13) Uani 1 1 d . . .
N2 N 0.1676(6) -0.0522(5) 0.0990(3) 0.0374(13) Uani 1 1 d . . .
C1 C 0.2116(7) 0.0547(6) 0.1459(4) 0.0388(16) Uani 1 1 d . . .
H1A H 0.2208 0.0559 0.1949 0.047 Uiso 1 1 calc R . .
C2 C 0.2185(8) 0.1203(7) 0.0417(4) 0.0393(16) Uani 1 1 d . . .
C3 C 0.1705(7) -0.0155(6) 0.0324(4) 0.0411(17) Uani 1 1 d . . .
C4 C 0.1356(7) -0.0877(7) -0.0349(4) 0.0423(18) Uani 1 1 d . . .
H4 H 0.0998 -0.1793 -0.0418 0.051 Uiso 1 1 calc R . .
C5 C 0.1570(9) -0.0171(9) -0.0892(5) 0.057(2) Uani 1 1 d . . .
H5 H 0.1362 -0.0615 -0.1349 0.069 Uiso 1 1 calc R . .
C6 C 0.2091(9) 0.1203(8) -0.0800(5) 0.052(2) Uani 1 1 d . . .
H6 H 0.2226 0.1640 -0.1197 0.063 Uiso 1 1 calc R . .
C7 C 0.2402(8) 0.1912(7) -0.0156(4) 0.0400(17) Uani 1 1 d . . .
H7 H 0.2744 0.2825 -0.0097 0.048 Uiso 1 1 calc R . .
C8 C 0.2944(8) 0.2966(6) 0.1462(4) 0.0405(17) Uani 1 1 d . . .
H8A H 0.3944 0.3493 0.1396 0.049 Uiso 1 1 calc R . .
H8B H 0.2320 0.3328 0.1227 0.049 Uiso 1 1 calc R . .
C9 C 0.2947(8) 0.3066(6) 0.2220(4) 0.0383(16) Uani 1 1 d . . .
C10 C 0.4055(7) 0.3068(6) 0.2718(4) 0.0361(16) Uani 1 1 d . . .
C11 C 0.4047(7) 0.3148(6) 0.3444(4) 0.0347(15) Uani 1 1 d . . .
C12 C 0.2867(7) 0.3276(6) 0.3640(4) 0.0364(16) Uani 1 1 d . . .
H12 H 0.2848 0.3359 0.4122 0.044 Uiso 1 1 calc R . .
C13 C 0.1708(7) 0.3286(6) 0.3149(4) 0.0370(16) Uani 1 1 d . A .
C14 C 0.1742(7) 0.3169(6) 0.2447(4) 0.0378(16) Uani 1 1 d . . .
H14 H 0.0971 0.3156 0.2110 0.045 Uiso 1 1 calc R . .
C15 C 0.1252(9) -0.1873(7) 0.1170(4) 0.0494(19) Uani 1 1 d . . .
H15A H 0.0180 -0.2356 0.1086 0.059 Uiso 1 1 calc R . .
H15B H 0.1588 -0.2333 0.0857 0.059 Uiso 1 1 calc R . .
C16 C 0.1881(8) -0.1863(6) 0.1908(4) 0.0396(17) Uani 1 1 d . . .
C17 C 0.1196(7) -0.1756(6) 0.2452(5) 0.0422(18) Uani 1 1 d . . .
C18 C 0.1815(7) -0.1679(6) 0.3150(4) 0.0360(16) Uani 1 1 d . . .
C19 C 0.3177(7) -0.1737(6) 0.3298(4) 0.0362(16) Uani 1 1 d . . .
H19 H 0.3622 -0.1684 0.3769 0.043 Uiso 1 1 calc R . .
C20 C 0.3859(7) -0.1870(6) 0.2764(4) 0.0345(16) Uani 1 1 d . . .
C21 C 0.3203(8) -0.1922(6) 0.2078(4) 0.0420(18) Uani 1 1 d . . .
H21 H 0.3667 -0.2000 0.1713 0.050 Uiso 1 1 calc R . .
C22 C 0.5282(7) 0.3143(7) 0.4003(4) 0.0388(16) Uani 1 1 d . . .
C23 C 0.6724(8) 0.4380(8) 0.4014(5) 0.058(2) Uani 1 1 d . . .
H23A H 0.6615 0.5154 0.4150 0.087 Uiso 1 1 calc R . .
H23B H 0.6950 0.4401 0.3548 0.087 Uiso 1 1 calc R . .
H23C H 0.7516 0.4363 0.4352 0.087 Uiso 1 1 calc R . .
C24 C 0.5485(9) 0.1897(8) 0.3821(5) 0.054(2) Uani 1 1 d . . .
H24A H 0.6219 0.1871 0.4192 0.082 Uiso 1 1 calc R . .
H24B H 0.5803 0.1927 0.3377 0.082 Uiso 1 1 calc R . .
H24C H 0.4560 0.1119 0.3782 0.082 Uiso 1 1 calc R . .
C25 C 0.4978(9) 0.3125(8) 0.4745(4) 0.0508(19) Uani 1 1 d . . .
H25A H 0.4927 0.3923 0.4894 0.076 Uiso 1 1 calc R . .
H25B H 0.5762 0.3068 0.5067 0.076 Uiso 1 1 calc R . .
H25C H 0.4052 0.2373 0.4745 0.076 Uiso 1 1 calc R . .
C26 C 0.0449(7) 0.3412(7) 0.3404(4) 0.048(2) Uani 1 1 d D . .
C27 C 0.108(2) 0.4673(18) 0.3935(12) 0.086(3) Uiso 0.50 1 d PD A 1
H27A H 0.1600 0.5423 0.3708 0.129 Uiso 0.50 1 calc PR A 1
H27B H 0.1754 0.4634 0.4333 0.129 Uiso 0.50 1 calc PR A 1
H27C H 0.0287 0.4758 0.4099 0.129 Uiso 0.50 1 calc PR A 1
C27' C 0.036(2) 0.4584(18) 0.3141(13) 0.086(3) Uiso 0.50 1 d PD A 2
H27D H -0.0112 0.4361 0.2646 0.129 Uiso 0.50 1 calc PR A 2
H27E H 0.1347 0.5295 0.3200 0.129 Uiso 0.50 1 calc PR A 2
H27F H -0.0197 0.4854 0.3408 0.129 Uiso 0.50 1 calc PR A 2
C28 C -0.032(2) 0.235(2) 0.3832(13) 0.086(3) Uiso 0.50 1 d PD A 1
H28A H -0.0763 0.1497 0.3539 0.129 Uiso 0.50 1 calc PR A 1
H28B H -0.1085 0.2492 0.3994 0.129 Uiso 0.50 1 calc PR A 1
H28C H 0.0380 0.2369 0.4235 0.129 Uiso 0.50 1 calc PR A 1
C28' C 0.048(3) 0.327(2) 0.4154(9) 0.086(3) Uiso 0.50 1 d PD A 2
H28D H 0.0066 0.2342 0.4202 0.129 Uiso 0.50 1 calc PR A 2
H28E H -0.0099 0.3642 0.4333 0.129 Uiso 0.50 1 calc PR A 2
H28F H 0.1482 0.3715 0.4420 0.129 Uiso 0.50 1 calc PR A 2
C29 C -0.073(2) 0.339(2) 0.2835(11) 0.086(3) Uiso 0.50 1 d PD A 1
H29A H -0.1136 0.2581 0.2506 0.129 Uiso 0.50 1 calc PR A 1
H29B H -0.0315 0.4131 0.2586 0.129 Uiso 0.50 1 calc PR A 1
H29C H -0.1498 0.3433 0.3042 0.129 Uiso 0.50 1 calc PR A 1
C29' C -0.0934(19) 0.2227(18) 0.3012(12) 0.086(3) Uiso 0.50 1 d PD A 2
H29D H -0.0671 0.1659 0.2740 0.129 Uiso 0.50 1 calc PR A 2
H29E H -0.1531 0.2513 0.2698 0.129 Uiso 0.50 1 calc PR A 2
H29F H -0.1483 0.1751 0.3349 0.129 Uiso 0.50 1 calc PR A 2
C30 C 0.1086(7) -0.1499(7) 0.3755(4) 0.0397(17) Uani 1 1 d . . .
C31 C -0.0446(9) -0.2665(8) 0.3693(6) 0.063(3) Uani 1 1 d . . .
H31A H -0.0350 -0.3466 0.3725 0.094 Uiso 1 1 calc R . .
H31B H -0.1065 -0.2746 0.3242 0.094 Uiso 1 1 calc R . .
H31C H -0.0886 -0.2517 0.4071 0.094 Uiso 1 1 calc R . .
C32 C 0.1980(11) -0.1409(10) 0.4476(5) 0.067(3) Uani 1 1 d . . .
H32A H 0.2022 -0.2231 0.4518 0.101 Uiso 1 1 calc R . .
H32B H 0.1523 -0.1233 0.4840 0.101 Uiso 1 1 calc R . .
H32C H 0.2967 -0.0705 0.4532 0.101 Uiso 1 1 calc R . .
C33 C 0.0976(9) -0.0215(7) 0.3750(5) 0.052(2) Uani 1 1 d . . .
H33A H 0.0502 -0.0114 0.4124 0.078 Uiso 1 1 calc R . .
H33B H 0.0403 -0.0228 0.3299 0.078 Uiso 1 1 calc R . .
H33C H 0.1953 0.0512 0.3824 0.078 Uiso 1 1 calc R . .
C34 C 0.5320(11) -0.1963(11) 0.2930(7) 0.0807(16) Uani 1 1 d . . .
C35 C 0.6259(10) -0.1169(11) 0.3648(6) 0.0807(16) Uani 1 1 d . . .
H35A H 0.7136 -0.1291 0.3752 0.121 Uiso 1 1 calc R . .
H35B H 0.5699 -0.1466 0.4011 0.121 Uiso 1 1 calc R . .
H35C H 0.6535 -0.0247 0.3635 0.121 Uiso 1 1 calc R . .
C36 C 0.6245(10) -0.1446(11) 0.2397(6) 0.0807(16) Uani 1 1 d . . .
H36A H 0.7144 -0.1526 0.2525 0.121 Uiso 1 1 calc R . .
H36B H 0.6481 -0.0531 0.2387 0.121 Uiso 1 1 calc R . .
H36C H 0.5708 -0.1945 0.1935 0.121 Uiso 1 1 calc R . .
C37 C 0.4979(10) -0.3377(10) 0.2950(7) 0.0807(16) Uani 1 1 d . . .
H37A H 0.4384 -0.3894 0.2499 0.121 Uiso 1 1 calc R . .
H37B H 0.4446 -0.3699 0.3320 0.121 Uiso 1 1 calc R . .
H37C H 0.5887 -0.3450 0.3044 0.121 Uiso 1 1 calc 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
Br1 0.0530(5) 0.0578(5) 0.0893(8) 0.0166(5) 0.0229(5) 0.0235(4)
Br2 0.0777(7) 0.0872(7) 0.0608(7) 0.0133(5) 0.0084(5) 0.0339(6)
Br3 0.0619(5) 0.0442(5) 0.1064(9) 0.0182(5) 0.0328(5) 0.0233(4)
Br4 0.0698(6) 0.0482(5) 0.0928(9) -0.0007(5) 0.0284(5) 0.0219(4)
Fe1 0.0483(6) 0.0412(6) 0.0556(8) 0.0088(5) 0.0155(5) 0.0206(5)
O1 0.085(4) 0.077(4) 0.067(5) 0.018(4) 0.030(4) 0.042(4)
O2 0.050(3) 0.051(3) 0.071(5) 0.007(3) -0.006(3) 0.028(3)
N1 0.041(3) 0.037(3) 0.030(4) 0.006(2) 0.010(3) 0.021(2)
N2 0.044(3) 0.032(3) 0.029(4) 0.000(2) -0.002(3) 0.014(2)
C1 0.048(4) 0.040(4) 0.035(5) 0.007(3) 0.008(3) 0.026(3)
C2 0.046(4) 0.044(4) 0.037(5) 0.004(3) 0.005(3) 0.029(3)
C3 0.041(4) 0.036(4) 0.043(5) 0.000(3) -0.002(3) 0.019(3)
C4 0.040(4) 0.041(4) 0.046(5) -0.004(3) 0.003(3) 0.021(3)
C5 0.067(5) 0.084(6) 0.031(5) 0.001(4) 0.011(4) 0.044(5)
C6 0.071(5) 0.058(5) 0.036(5) 0.018(4) 0.011(4) 0.034(4)
C7 0.048(4) 0.051(4) 0.027(4) 0.018(3) 0.009(3) 0.026(3)
C8 0.050(4) 0.031(3) 0.032(5) 0.005(3) 0.006(3) 0.011(3)
C9 0.050(4) 0.027(3) 0.032(5) 0.007(3) 0.002(3) 0.014(3)
C10 0.039(3) 0.031(3) 0.043(5) 0.007(3) 0.015(3) 0.017(3)
C11 0.036(3) 0.024(3) 0.040(5) 0.006(3) 0.005(3) 0.011(3)
C12 0.045(4) 0.029(3) 0.032(4) 0.000(3) 0.005(3) 0.015(3)
C13 0.038(3) 0.025(3) 0.043(5) 0.003(3) 0.009(3) 0.010(3)
C14 0.036(3) 0.030(3) 0.038(5) 0.000(3) -0.004(3) 0.010(3)
C15 0.064(5) 0.031(4) 0.042(5) 0.004(3) -0.005(4) 0.017(3)
C16 0.051(4) 0.027(3) 0.037(5) 0.005(3) 0.007(3) 0.015(3)
C17 0.041(4) 0.027(3) 0.056(6) 0.013(3) 0.003(4) 0.014(3)
C18 0.041(4) 0.019(3) 0.047(5) 0.011(3) 0.011(3) 0.011(3)
C19 0.043(4) 0.029(3) 0.035(5) 0.011(3) 0.008(3) 0.015(3)
C20 0.038(3) 0.028(3) 0.039(5) 0.009(3) 0.012(3) 0.014(3)
C21 0.051(4) 0.035(4) 0.044(5) 0.009(3) 0.017(4) 0.019(3)
C22 0.045(4) 0.040(4) 0.036(5) 0.009(3) 0.010(3) 0.022(3)
C23 0.040(4) 0.052(5) 0.065(7) 0.007(4) 0.005(4) 0.008(4)
C24 0.053(5) 0.051(4) 0.066(6) 0.012(4) 0.006(4) 0.031(4)
C25 0.056(4) 0.064(5) 0.038(5) 0.008(4) -0.001(4) 0.037(4)
C26 0.038(4) 0.039(4) 0.068(6) 0.013(4) 0.012(4) 0.019(3)
C30 0.032(3) 0.041(4) 0.048(5) 0.018(3) 0.010(3) 0.016(3)
C31 0.054(5) 0.049(5) 0.090(8) 0.032(5) 0.035(5) 0.018(4)
C32 0.085(6) 0.086(6) 0.057(7) 0.019(5) 0.034(5) 0.056(6)
C33 0.058(5) 0.047(4) 0.059(6) 0.004(4) 0.021(4) 0.028(4)
C34 0.059(3) 0.091(4) 0.101(5) 0.018(3) 0.021(3) 0.041(3)
C35 0.059(3) 0.091(4) 0.101(5) 0.018(3) 0.021(3) 0.041(3)
C36 0.059(3) 0.091(4) 0.101(5) 0.018(3) 0.021(3) 0.041(3)
C37 0.059(3) 0.091(4) 0.101(5) 0.018(3) 0.021(3) 0.041(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.3226(15) . ?
Br2 Fe1 2.3268(17) . ?
Br3 Fe1 2.3281(14) . ?
Br4 Fe1 2.3506(15) . ?
O1 C10 1.367(9) . ?
O1 H1 0.8300 . ?
O2 C17 1.389(8) . ?
O2 H2 0.8300 . ?
N1 C1 1.336(9) . ?
N1 C2 1.378(9) . ?
N1 C8 1.482(8) . ?
N2 C1 1.336(9) . ?
N2 C3 1.384(10) . ?
N2 C15 1.494(9) . ?
C1 H1A 0.9400 . ?
C2 C3 1.402(9) . ?
C2 C7 1.407(10) . ?
C3 C4 1.408(10) . ?
C4 C5 1.354(12) . ?
C4 H4 0.9400 . ?
C5 C6 1.414(12) . ?
C5 H5 0.9400 . ?
C6 C7 1.361(11) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.469(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.373(10) . ?
C9 C14 1.439(10) . ?
C10 C11 1.411(10) . ?
C11 C12 1.402(9) . ?
C11 C22 1.538(10) . ?
C12 C13 1.411(10) . ?
C12 H12 0.9400 . ?
C13 C14 1.372(10) . ?
C13 C26 1.529(9) . ?
C14 H14 0.9400 . ?
C15 C16 1.473(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C21 1.388(10) . ?
C16 C17 1.394(11) . ?
C17 C18 1.382(11) . ?
C18 C19 1.425(9) . ?
C18 C30 1.548(10) . ?
C19 C20 1.384(10) . ?
C19 H19 0.9400 . ?
C20 C21 1.379(11) . ?
C20 C34 1.547(11) . ?
C21 H21 0.9400 . ?
C22 C25 1.525(11) . ?
C22 C23 1.542(10) . ?
C22 C24 1.562(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C28' 1.472(16) . ?
C26 C29 1.495(15) . ?
C26 C27' 1.498(15) . ?
C26 C29' 1.515(15) . ?
C26 C28 1.518(15) . ?
C26 C27 1.536(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C27' H27E 0.9700 . ?
C27' H27F 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C28' H28E 0.9700 . ?
C28' H28F 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C29' H29E 0.9700 . ?
C29' H29F 0.9700 . ?
C30 C32 1.517(12) . ?
C30 C33 1.526(10) . ?
C30 C31 1.545(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 C36 1.497(15) . ?
C34 C37 1.506(14) . ?
C34 C35 1.533(16) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?

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
Br1 Fe1 Br2 110.08(6) . . ?
Br1 Fe1 Br3 111.24(5) . . ?
Br2 Fe1 Br3 110.14(6) . . ?
Br1 Fe1 Br4 108.51(6) . . ?
Br2 Fe1 Br4 108.85(6) . . ?
Br3 Fe1 Br4 107.95(6) . . ?
C10 O1 H1 109.5 . . ?
C17 O2 H2 109.5 . . ?
C1 N1 C2 108.4(6) . . ?
C1 N1 C8 126.7(6) . . ?
C2 N1 C8 124.9(6) . . ?
C1 N2 C3 108.5(6) . . ?
C1 N2 C15 124.8(6) . . ?
C3 N2 C15 126.7(6) . . ?
N1 C1 N2 110.0(7) . . ?
N1 C1 H1A 125.0 . . ?
N2 C1 H1A 125.0 . . ?
N1 C2 C3 106.9(6) . . ?
N1 C2 C7 131.8(6) . . ?
C3 C2 C7 121.3(7) . . ?
N2 C3 C2 106.2(6) . . ?
N2 C3 C4 132.2(6) . . ?
C2 C3 C4 121.6(7) . . ?
C5 C4 C3 115.9(7) . . ?
C5 C4 H4 122.1 . . ?
C3 C4 H4 122.1 . . ?
C4 C5 C6 122.9(8) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 122.0(8) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 116.3(7) . . ?
C6 C7 H7 121.8 . . ?
C2 C7 H7 121.8 . . ?
C9 C8 N1 112.4(5) . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 118.9(7) . . ?
C10 C9 C8 122.5(7) . . ?
C14 C9 C8 118.5(6) . . ?
O1 C10 C9 121.7(7) . . ?
O1 C10 C11 115.8(6) . . ?
C9 C10 C11 122.5(6) . . ?
C12 C11 C10 116.4(6) . . ?
C12 C11 C22 121.0(7) . . ?
C10 C11 C22 122.6(6) . . ?
C11 C12 C13 123.2(7) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 C26 121.6(6) . . ?
C12 C13 C26 120.1(7) . . ?
C13 C14 C9 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 N2 112.4(6) . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N2 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C21 C16 C17 118.6(7) . . ?
C21 C16 C15 120.1(7) . . ?
C17 C16 C15 121.3(7) . . ?
C18 C17 O2 120.5(7) . . ?
C18 C17 C16 121.7(6) . . ?
O2 C17 C16 117.7(7) . . ?
C17 C18 C19 117.6(6) . . ?
C17 C18 C30 121.6(6) . . ?
C19 C18 C30 120.7(7) . . ?
C20 C19 C18 121.5(7) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 118.5(6) . . ?
C21 C20 C34 120.5(7) . . ?
C19 C20 C34 121.0(8) . . ?
C20 C21 C16 122.1(7) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C25 C22 C11 113.3(6) . . ?
C25 C22 C23 108.1(7) . . ?
C11 C22 C23 109.2(6) . . ?
C25 C22 C24 106.8(6) . . ?
C11 C22 C24 110.0(6) . . ?
C23 C22 C24 109.4(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28' C26 C29 130.9(14) . . ?
C28' C26 C27' 119.7(14) . . ?
C29 C26 C27' 54.0(12) . . ?
C28' C26 C29' 104.4(14) . . ?
C29 C26 C29' 52.3(12) . . ?
C27' C26 C29' 106.2(13) . . ?
C28' C26 C28 42.5(12) . . ?
C29 C26 C28 106.0(13) . . ?
C27' C26 C28 139.5(13) . . ?
C29' C26 C28 63.1(13) . . ?
C28' C26 C13 112.6(10) . . ?
C29 C26 C13 115.2(11) . . ?
C27' C26 C13 107.6(10) . . ?
C29' C26 C13 105.3(10) . . ?
C28 C26 C13 113.0(10) . . ?
C28' C26 C27 62.8(13) . . ?
C29 C26 C27 109.9(13) . . ?
C27' C26 C27 62.5(13) . . ?
C29' C26 C27 145.7(13) . . ?
C28 C26 C27 103.1(14) . . ?
C13 C26 C27 109.0(10) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27' H27D 109.5 . . ?
C26 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C29' H29D 109.5 . . ?
C26 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C26 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C32 C30 C33 106.3(7) . . ?
C32 C30 C31 106.7(7) . . ?
C33 C30 C31 110.5(6) . . ?
C32 C30 C18 112.3(6) . . ?
C33 C30 C18 109.7(6) . . ?
C31 C30 C18 111.2(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C37 109.0(9) . . ?
C36 C34 C35 106.5(9) . . ?
C37 C34 C35 108.5(10) . . ?
C36 C34 C20 112.7(9) . . ?
C37 C34 C20 108.7(8) . . ?
C35 C34 C20 111.3(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C2 N1 C1 N2 -1.7(7) . . . . ?
C8 N1 C1 N2 -178.9(6) . . . . ?
C3 N2 C1 N1 1.1(8) . . . . ?
C15 N2 C1 N1 -179.7(6) . . . . ?
C1 N1 C2 C3 1.6(7) . . . . ?
C8 N1 C2 C3 178.8(6) . . . . ?
C1 N1 C2 C7 -176.2(7) . . . . ?
C8 N1 C2 C7 1.0(11) . . . . ?
C1 N2 C3 C2 -0.1(7) . . . . ?
C15 N2 C3 C2 -179.3(6) . . . . ?
C1 N2 C3 C4 179.9(7) . . . . ?
C15 N2 C3 C4 0.7(12) . . . . ?
N1 C2 C3 N2 -0.9(7) . . . . ?
C7 C2 C3 N2 177.2(6) . . . . ?
N1 C2 C3 C4 179.1(6) . . . . ?
C7 C2 C3 C4 -2.8(11) . . . . ?
N2 C3 C4 C5 -177.6(7) . . . . ?
C2 C3 C4 C5 2.5(10) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C4 C5 C6 C7 -0.6(13) . . . . ?
C5 C6 C7 C2 0.4(11) . . . . ?
N1 C2 C7 C6 178.9(7) . . . . ?
C3 C2 C7 C6 1.3(10) . . . . ?
C1 N1 C8 C9 -8.2(10) . . . . ?
C2 N1 C8 C9 175.0(6) . . . . ?
N1 C8 C9 C10 81.5(8) . . . . ?
N1 C8 C9 C14 -98.7(7) . . . . ?
C14 C9 C10 O1 178.8(6) . . . . ?
C8 C9 C10 O1 -1.4(10) . . . . ?
C14 C9 C10 C11 1.0(10) . . . . ?
C8 C9 C10 C11 -179.2(6) . . . . ?
O1 C10 C11 C12 179.7(6) . . . . ?
C9 C10 C11 C12 -2.3(9) . . . . ?
O1 C10 C11 C22 1.7(9) . . . . ?
C9 C10 C11 C22 179.6(6) . . . . ?
C10 C11 C12 C13 2.0(9) . . . . ?
C22 C11 C12 C13 -180.0(6) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C11 C12 C13 C26 179.2(6) . . . . ?
C12 C13 C14 C9 -1.3(9) . . . . ?
C26 C13 C14 C9 179.4(6) . . . . ?
C10 C9 C14 C13 0.9(9) . . . . ?
C8 C9 C14 C13 -178.9(6) . . . . ?
C1 N2 C15 C16 -22.0(10) . . . . ?
C3 N2 C15 C16 157.0(7) . . . . ?
N2 C15 C16 C21 -93.9(8) . . . . ?
N2 C15 C16 C17 84.2(8) . . . . ?
C21 C16 C17 C18 1.5(10) . . . . ?
C15 C16 C17 C18 -176.6(6) . . . . ?
C21 C16 C17 O2 177.1(6) . . . . ?
C15 C16 C17 O2 -1.0(9) . . . . ?
O2 C17 C18 C19 -176.7(6) . . . . ?
C16 C17 C18 C19 -1.2(9) . . . . ?
O2 C17 C18 C30 1.7(9) . . . . ?
C16 C17 C18 C30 177.2(6) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C30 C18 C19 C20 -178.6(6) . . . . ?
C18 C19 C20 C21 1.2(9) . . . . ?
C18 C19 C20 C34 -178.6(7) . . . . ?
C19 C20 C21 C16 -0.9(10) . . . . ?
C34 C20 C21 C16 178.9(7) . . . . ?
C17 C16 C21 C20 -0.4(10) . . . . ?
C15 C16 C21 C20 177.7(6) . . . . ?
C12 C11 C22 C25 6.8(9) . . . . ?
C10 C11 C22 C25 -175.3(6) . . . . ?
C12 C11 C22 C23 -113.7(7) . . . . ?
C10 C11 C22 C23 64.2(8) . . . . ?
C12 C11 C22 C24 126.3(7) . . . . ?
C10 C11 C22 C24 -55.8(8) . . . . ?
C14 C13 C26 C28' 168.7(11) . . . . ?
C12 C13 C26 C28' -10.6(13) . . . . ?
C14 C13 C26 C29 0.4(13) . . . . ?
C12 C13 C26 C29 -179.0(11) . . . . ?
C14 C13 C26 C27' -57.4(13) . . . . ?
C12 C13 C26 C27' 123.3(12) . . . . ?
C14 C13 C26 C29' 55.6(12) . . . . ?
C12 C13 C26 C29' -123.8(11) . . . . ?
C14 C13 C26 C28 122.4(12) . . . . ?
C12 C13 C26 C28 -57.0(13) . . . . ?
C14 C13 C26 C27 -123.6(11) . . . . ?
C12 C13 C26 C27 57.0(12) . . . . ?
C17 C18 C30 C32 -178.7(6) . . . . ?
C19 C18 C30 C32 -0.3(9) . . . . ?
C17 C18 C30 C33 -60.7(8) . . . . ?
C19 C18 C30 C33 117.7(7) . . . . ?
C17 C18 C30 C31 61.9(8) . . . . ?
C19 C18 C30 C31 -119.8(7) . . . . ?
C21 C20 C34 C36 28.7(12) . . . . ?
C19 C20 C34 C36 -151.5(8) . . . . ?
C21 C20 C34 C37 -92.3(10) . . . . ?
C19 C20 C34 C37 87.5(10) . . . . ?
C21 C20 C34 C35 148.4(8) . . . . ?
C19 C20 C34 C35 -31.9(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Br4 0.83 2.83 3.566(7) 149.6 .
O1 H1 Br3 0.83 2.93 3.400(7) 118.4 .
O2 H2 Br4 0.83 2.60 3.366(6) 154.8 1_445

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 932266'