#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:08:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178936 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/65/4116538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4116538
loop_
_publ_author_name
'Daniel R. Evans'
'Nathanael L. P. Fackler'
'Zuowei Xie'
'Clifton E. F. Rickard'
'Peter D. W. Boyd'
'Christopher A. Reed'
_publ_section_title
;
 π-Arene/Cation Structure and Bonding. Solvation versus Ligand Binding in
 Iron(III) Tetraphenylporphyrin Complexes of Benzene, Toluene, p-Xylene,
 and [60]Fullerene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8466
_journal_page_last               8474
_journal_paper_doi               10.1021/ja9910816
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C72 H61 B11 Br6 Fe N4'
_chemical_formula_weight         1636.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                106.5120(10)
_cell_angle_beta                 92.1570(10)
_cell_angle_gamma                94.5300(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4685(7)
_cell_length_b                   13.7905(7)
_cell_length_c                   19.4425(10)
_cell_measurement_reflns_used    10136
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.09
_cell_volume                     3444.6(3)
_computing_cell_refinement       'Siemens SMART/SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT/SADABS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens Platform CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34298
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  0.624898
_exptl_absorpt_correction_T_min  0.487799
_exptl_absorpt_correction_type   'Semi-empirical via SADABS'
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'Dark red-brown'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         15645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_obs          0.0565
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+0.2316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1083
_refine_ls_wR_factor_obs         0.0882
_reflns_number_observed          10136
_reflns_number_total             15648
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9910816.cif
_cod_data_source_block           de1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.2316P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.2316P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4891(3) 0.7959(3) 0.0546(2) 0.0292(11) Uani 1 d .
H1 H 0.5368(3) 0.7571(3) 0.0109(2) 0.035 Uiso 1 calc R
B2 B 0.3730(4) 0.7382(4) 0.0564(3) 0.0294(13) Uani 1 d .
H2 H 0.3405(4) 0.6649(4) 0.0176(3) 0.035 Uiso 1 calc R
B3 B 0.4700(4) 0.7424(4) 0.1222(3) 0.0265(12) Uani 1 d .
H3 H 0.5014(4) 0.6714(4) 0.1265(3) 0.032 Uiso 1 calc R
B4 B 0.5470(4) 0.8577(4) 0.1366(3) 0.0280(13) Uani 1 d .
H4 H 0.6291(4) 0.8630(4) 0.1504(3) 0.034 Uiso 1 calc R
B5 B 0.4985(4) 0.9246(4) 0.0799(3) 0.0291(13) Uani 1 d .
H5 H 0.5487(4) 0.9739(4) 0.0564(3) 0.035 Uiso 1 calc R
B6 B 0.3910(4) 0.8511(4) 0.0304(3) 0.0270(12) Uani 1 d .
H6 H 0.3703(4) 0.8523(4) -0.0257(3) 0.032 Uiso 1 calc R
B7 B 0.3499(4) 0.7716(4) 0.1490(3) 0.0239(12) Uani 1 d .
B8 B 0.4576(4) 0.8453(4) 0.1983(3) 0.0225(11) Uani 1 d .
B9 B 0.4741(4) 0.9595(4) 0.1722(3) 0.0231(11) Uani 1 d .
B10 B 0.3779(4) 0.9554(4) 0.1062(3) 0.0228(11) Uani 1 d .
B11 B 0.3001(4) 0.8389(4) 0.0918(3) 0.0233(11) Uani 1 d .
B12 B 0.3508(4) 0.9065(4) 0.1799(3) 0.0203(11) Uani 1 d .
Br13 Br 0.26442(4) 0.68342(4) 0.19003(3) 0.03266(12) Uani 1 d .
Br14 Br 0.49821(4) 0.84037(4) 0.29516(2) 0.03261(12) Uani 1 d .
Br15 Br 0.53533(4) 1.08588(4) 0.23979(3) 0.03294(12) Uani 1 d .
Br16 Br 0.32381(4) 1.07767(4) 0.09444(3) 0.03355(13) Uani 1 d .
Br17 Br 0.15700(4) 0.82976(4) 0.06747(3) 0.03404(13) Uani 1 d .
Br18 Br 0.26446(3) 0.97214(3) 0.25416(2) 0.02590(11) Uani 1 d .
Fe19 Fe -0.00731(4) 1.24857(5) 0.29160(3) 0.01955(14) Uani 1 d .
N20 N 0.1358(2) 1.2616(3) 0.2765(2) 0.0174(8) Uani 1 d .
N21 N -0.0371(2) 1.2994(3) 0.2102(2) 0.0191(8) Uani 1 d .
N22 N -0.1452(2) 1.2626(3) 0.3191(2) 0.0198(8) Uani 1 d .
N23 N 0.0249(2) 1.2066(3) 0.3779(2) 0.0210(8) Uani 1 d .
C24 C 0.2166(3) 1.2577(3) 0.3229(2) 0.0181(9) Uani 1 d .
C25 C 0.3073(3) 1.2848(3) 0.2954(2) 0.0241(10) Uani 1 d .
H25 H 0.3721(3) 1.2924(3) 0.3185(2) 0.029 Uiso 1 calc R
C26 C 0.2853(3) 1.2978(3) 0.2304(2) 0.0237(10) Uani 1 d .
H26 H 0.3318(3) 1.3127(3) 0.1985(2) 0.028 Uiso 1 calc R
C27 C 0.1803(3) 1.2853(3) 0.2188(2) 0.0185(9) Uani 1 d .
C28 C 0.1282(3) 1.2982(3) 0.1592(2) 0.0175(9) Uani 1 d .
C29 C 0.0259(3) 1.3049(3) 0.1562(2) 0.0174(9) Uani 1 d .
C30 C -0.0277(3) 1.3312(3) 0.1001(2) 0.0236(10) Uani 1 d .
H30 H -0.0021(3) 1.3377(3) 0.0567(2) 0.028 Uiso 1 calc R
C31 C -0.1205(3) 1.3448(3) 0.1204(2) 0.0254(10) Uani 1 d .
H31 H -0.1726(3) 1.3637(3) 0.0939(2) 0.031 Uiso 1 calc R
C32 C -0.1278(3) 1.3261(3) 0.1887(2) 0.0206(9) Uani 1 d .
C33 C -0.2119(3) 1.3361(3) 0.2269(2) 0.0223(10) Uani 1 d .
C34 C -0.2197(3) 1.3059(3) 0.2896(2) 0.0205(9) Uani 1 d .
C35 C -0.3058(3) 1.3098(3) 0.3299(2) 0.0266(11) Uani 1 d .
H35 H -0.3653(3) 1.3387(3) 0.3217(2) 0.032 Uiso 1 calc R
C36 C -0.2879(3) 1.2649(3) 0.3823(2) 0.0260(11) Uani 1 d .
H36 H -0.3325(3) 1.2560(3) 0.4172(2) 0.031 Uiso 1 calc R
C37 C -0.1894(3) 1.2338(3) 0.3749(2) 0.0211(10) Uani 1 d .
C38 C -0.1451(3) 1.1819(3) 0.4178(2) 0.0210(10) Uani 1 d .
C39 C -0.0445(3) 1.1681(3) 0.4178(2) 0.0241(10) Uani 1 d .
C40 C 0.0068(3) 1.1212(4) 0.4636(2) 0.0271(11) Uani 1 d .
H40 H -0.0232(3) 1.0854(4) 0.4938(2) 0.033 Uiso 1 calc R
C41 C 0.1053(3) 1.1370(4) 0.4563(2) 0.0271(11) Uani 1 d .
H41 H 0.1573(3) 1.1158(4) 0.4815(2) 0.033 Uiso 1 calc R
C42 C 0.1177(3) 1.1913(3) 0.4041(2) 0.0202(9) Uani 1 d .
C43 C 0.2088(3) 1.2252(3) 0.3838(2) 0.0208(10) Uani 1 d .
C44 C 0.1850(3) 1.3075(3) 0.0961(2) 0.0226(10) Uani 1 d .
C45 C 0.1731(3) 1.2302(3) 0.0318(2) 0.0254(10) Uani 1 d .
H45 H 0.1298(3) 1.1709(3) 0.0282(2) 0.031 Uiso 1 calc R
C46 C 0.2239(4) 1.2388(4) -0.0271(2) 0.0327(12) Uani 1 d .
H46 H 0.2148(4) 1.1857(4) -0.0710(2) 0.039 Uiso 1 calc R
C47 C 0.2871(3) 1.3234(4) -0.0225(3) 0.0340(12) Uani 1 d .
H47 H 0.3228(3) 1.3281(4) -0.0628(3) 0.041 Uiso 1 calc R
C48 C 0.2991(3) 1.4015(4) 0.0403(3) 0.0319(12) Uani 1 d .
H48 H 0.3418(3) 1.4609(4) 0.0429(3) 0.038 Uiso 1 calc R
C49 C 0.2486(3) 1.3938(4) 0.1003(2) 0.0273(11) Uani 1 d .
H49 H 0.2577(3) 1.4474(4) 0.1439(2) 0.033 Uiso 1 calc R
C50 C -0.2994(3) 1.3776(3) 0.1996(2) 0.0223(10) Uani 1 d .
C51 C -0.3860(3) 1.3165(3) 0.1702(2) 0.0242(10) Uani 1 d .
H51 H -0.3912(3) 1.2466(3) 0.1680(2) 0.029 Uiso 1 calc R
C52 C -0.4654(3) 1.3569(4) 0.1437(2) 0.0283(11) Uani 1 d .
H52 H -0.5242(3) 1.3143(4) 0.1232(2) 0.034 Uiso 1 calc R
C53 C -0.4591(4) 1.4580(4) 0.1471(3) 0.0408(14) Uani 1 d .
H53 H -0.5137(4) 1.4854(4) 0.1294(3) 0.049 Uiso 1 calc R
C54 C -0.3735(4) 1.5194(4) 0.1763(3) 0.048(2) Uani 1 d .
H54 H -0.3693(4) 1.5893(4) 0.1784(3) 0.058 Uiso 1 calc R
C55 C -0.2933(4) 1.4805(4) 0.2027(3) 0.0383(13) Uani 1 d .
H55 H -0.2345(4) 1.5235(4) 0.2228(3) 0.046 Uiso 1 calc R
C56 C -0.2075(3) 1.1415(3) 0.4674(2) 0.0237(10) Uani 1 d .
C57 C -0.2815(3) 1.0630(3) 0.4391(2) 0.0275(11) Uani 1 d .
H57 H -0.2936(3) 1.0367(3) 0.3885(2) 0.033 Uiso 1 calc R
C58 C -0.3382(4) 1.0224(4) 0.4848(3) 0.0351(12) Uani 1 d .
H58 H -0.3882(4) 0.9678(4) 0.4652(3) 0.042 Uiso 1 calc R
C59 C -0.3218(4) 1.0614(4) 0.5579(3) 0.0360(13) Uani 1 d .
H59 H -0.3606(4) 1.0340(4) 0.5890(3) 0.043 Uiso 1 calc R
C60 C -0.2487(4) 1.1408(4) 0.5866(3) 0.0332(12) Uani 1 d .
H60 H -0.2377(4) 1.1679(4) 0.6373(3) 0.040 Uiso 1 calc R
C61 C -0.1914(4) 1.1809(4) 0.5415(2) 0.0306(11) Uani 1 d .
H61 H -0.1412(4) 1.2353(4) 0.5613(2) 0.037 Uiso 1 calc R
C62 C 0.3001(3) 1.2249(3) 0.4303(2) 0.0215(10) Uani 1 d .
C63 C 0.3828(3) 1.1764(3) 0.4029(2) 0.0249(10) Uiso 1 d .
H63 H 0.3829(3) 1.1423(3) 0.3530(2) 0.030 Uiso 1 calc R
C64 C 0.4652(3) 1.1775(4) 0.4484(3) 0.0341(12) Uani 1 d .
H64 H 0.5213(3) 1.1439(4) 0.4293(3) 0.041 Uiso 1 calc R
C65 C 0.4667(4) 1.2267(4) 0.5205(3) 0.0393(14) Uani 1 d .
H65 H 0.5235(4) 1.2270(4) 0.5511(3) 0.047 Uiso 1 calc R
C66 C 0.3862(4) 1.2750(4) 0.5481(3) 0.0381(13) Uani 1 d .
H66 H 0.3874(4) 1.3089(4) 0.5981(3) 0.046 Uiso 1 calc R
C67 C 0.3024(4) 1.2752(4) 0.5039(2) 0.0320(11) Uani 1 d .
H67 H 0.2470(4) 1.3094(4) 0.5237(2) 0.038 Uiso 1 calc R
C68 C 0.0393(10) 1.4768(6) 0.3879(5) 0.091(3) Uani 1 d .
H68 H 0.0721(10) 1.4355(6) 0.4114(5) 0.110 Uiso 1 calc R
C69 C 0.0845(6) 1.5087(7) 0.3379(6) 0.097(3) Uani 1 d .
H69 H 0.1495(6) 1.4896(7) 0.3265(6) 0.117 Uiso 1 calc R
C70 C 0.0431(9) 1.5650(7) 0.3039(5) 0.104(3) Uani 1 d .
H70 H 0.0785(9) 1.5851(7) 0.2681(5) 0.124 Uiso 1 calc R
C71 C -0.0437(8) 1.5945(6) 0.3169(5) 0.086(3) Uani 1 d .
H71 H -0.0699(8) 1.6362(6) 0.2907(5) 0.103 Uiso 1 calc R
C72 C -0.0990(7) 1.5693(8) 0.3656(6) 0.100(3) Uani 1 d .
H72 H -0.1633(7) 1.5927(8) 0.3736(6) 0.120 Uiso 1 calc R
C73 C -0.0598(12) 1.5045(10) 0.4072(5) 0.147(5) Uani 1 d .
H73 H -0.0954(12) 1.4834(10) 0.4426(5) 0.177 Uiso 1 calc R
C74 C 0.6127(6) 1.4944(5) 0.5604(3) 0.063(2) Uani 1 d .
H74 H 0.6251(6) 1.5154(5) 0.5188(3) 0.076 Uiso 1 calc R
C75 C 0.5338(6) 1.5289(4) 0.6015(4) 0.061(2) Uani 1 d .
H75 H 0.4913(6) 1.5725(4) 0.5874(4) 0.073 Uiso 1 calc R
C76 C 0.5169(5) 1.5003(4) 0.6621(3) 0.050(2) Uani 1 d .
H76 H 0.4631(5) 1.5245(4) 0.6904(3) 0.059 Uiso 1 calc R
C77 C 0.5782(4) 1.4364(4) 0.6821(3) 0.0457(15) Uani 1 d .
H77 H 0.5665(4) 1.4168(4) 0.7244(3) 0.055 Uiso 1 calc R
C78 C 0.6559(5) 1.4007(5) 0.6417(3) 0.053(2) Uani 1 d .
H78 H 0.6978(5) 1.3564(5) 0.6556(3) 0.063 Uiso 1 calc R
C79 C 0.6727(5) 1.4300(5) 0.5800(3) 0.060(2) Uani 1 d .
H79 H 0.7261(5) 1.4052(5) 0.5514(3) 0.073 Uiso 1 calc R
C80 C -0.1085(5) 0.8709(5) 0.3473(3) 0.052(2) Uani 1 d .
H80 H -0.1153(5) 0.9021(5) 0.3969(3) 0.062 Uiso 1 calc R
C81 C -0.1932(4) 0.8275(5) 0.3015(3) 0.053(2) Uani 1 d .
H81 H -0.2577(4) 0.8288(5) 0.3197(3) 0.064 Uiso 1 calc R
C82 C -0.1811(4) 0.7833(4) 0.2302(3) 0.049(2) Uani 1 d .
H82 H -0.2378(4) 0.7528(4) 0.1988(3) 0.059 Uiso 1 calc R
C83 C -0.0879(5) 0.7823(4) 0.2034(3) 0.0448(14) Uani 1 d .
H83 H -0.0808(5) 0.7529(4) 0.1536(3) 0.054 Uiso 1 calc R
C84 C -0.0065(4) 0.8233(4) 0.2481(3) 0.0453(14) Uani 1 d .
H84 H 0.0579(4) 0.8210(4) 0.2296(3) 0.054 Uiso 1 calc R
C85 C -0.0160(4) 0.8683(4) 0.3202(3) 0.0461(14) Uani 1 d .
H85 H 0.0415(4) 0.8976(4) 0.3512(3) 0.055 Uiso 1 calc R
C86 C -0.1803(4) 0.0539(4) 0.1782(3) 0.0482(15) Uani 1 d .
H86 H -0.2465(4) 0.0533(4) 0.1934(3) 0.058 Uiso 1 calc R
C87 C -0.1616(5) 0.0613(4) 0.1100(3) 0.049(2) Uani 1 d .
H87 H -0.2151(5) 0.0657(4) 0.0780(3) 0.059 Uiso 1 calc R
C88 C -0.0656(5) 0.0621(4) 0.0890(3) 0.0467(15) Uani 1 d .
H88 H -0.0527(5) 0.0668(4) 0.0423(3) 0.056 Uiso 1 calc R
C89 C 0.0105(4) 0.0562(4) 0.1340(3) 0.0439(14) Uani 1 d .
H89 H 0.0766(4) 0.0574(4) 0.1187(3) 0.053 Uiso 1 calc R
C90 C -0.0056(4) 0.0486(3) 0.2017(3) 0.0396(13) Uani 1 d .
H90 H 0.0489(4) 0.0443(3) 0.2329(3) 0.047 Uiso 1 calc R
C91 C -0.1014(4) 0.0473(3) 0.2238(3) 0.0393(13) Uani 1 d .
H91 H -0.1133(4) 0.0420(3) 0.2705(3) 0.047 Uiso 1 calc R
C92 C 0.0984(4) 1.5336(4) 0.0207(3) 0.0321(12) Uani 1 d .
H92 H 0.1664(4) 1.5564(4) 0.0354(3) 0.039 Uiso 1 calc R
C93 C 0.0244(4) 1.5737(4) 0.0643(3) 0.0322(12) Uani 1 d .
H93 H 0.0414(4) 1.6251(4) 0.1084(3) 0.039 Uiso 1 calc R
C94 C -0.0744(4) 1.5393(3) 0.0438(3) 0.0303(11) Uani 1 d .
H94 H -0.1254(4) 1.5658(3) 0.0742(3) 0.036 Uiso 1 calc R
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'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
B6 C1 B5 63.3(3) .
B6 C1 B3 115.2(4) .
B5 C1 B3 114.9(4) .
B6 C1 B2 62.9(3) .
B5 C1 B2 115.5(4) .
B3 C1 B2 63.0(3) .
B6 C1 B4 115.2(4) .
B5 C1 B4 62.6(3) .
B3 C1 B4 62.8(3) .
B2 C1 B4 115.3(3) .
C1 B2 B11 104.5(4) .
C1 B2 B7 104.0(4) .
B11 B2 B7 60.6(3) .
C1 B2 B6 58.2(3) .
B11 B2 B6 60.3(3) .
B7 B2 B6 108.4(4) .
C1 B2 B3 58.3(3) .
B11 B2 B3 108.0(4) .
B7 B2 B3 59.4(3) .
B6 B2 B3 107.5(4) .
C1 B3 B8 104.8(3) .
C1 B3 B7 104.8(3) .
B8 B3 B7 60.8(3) .
C1 B3 B4 58.7(3) .
B8 B3 B4 59.9(3) .
B7 B3 B4 108.5(4) .
C1 B3 B2 58.6(3) .
B8 B3 B2 108.8(4) .
B7 B3 B2 60.1(3) .
B4 B3 B2 108.3(4) .
C1 B4 B8 104.3(4) .
C1 B4 B5 58.5(3) .
B8 B4 B5 108.8(4) .
C1 B4 B9 104.4(3) .
B8 B4 B9 60.8(3) .
B5 B4 B9 60.2(3) .
C1 B4 B3 58.4(3) .
B8 B4 B3 59.6(3) .
B5 B4 B3 107.9(4) .
B9 B4 B3 108.1(4) .
C1 B5 B4 59.0(3) .
C1 B5 B10 104.2(4) .
B4 B5 B10 108.2(4) .
C1 B5 B9 104.7(3) .
B4 B5 B9 60.0(3) .
B10 B5 B9 60.2(3) .
C1 B5 B6 58.3(3) .
B4 B5 B6 108.1(4) .
B10 B5 B6 59.8(3) .
B9 B5 B6 108.1(4) .
C1 B6 B10 104.3(4) .
C1 B6 B2 58.9(3) .
B10 B6 B2 108.3(3) .
C1 B6 B11 104.3(3) .
B10 B6 B11 60.8(3) .
B2 B6 B11 59.5(3) .
C1 B6 B5 58.5(3) .
B10 B6 B5 59.9(3) .
B2 B6 B5 108.2(4) .
B11 B6 B5 108.4(4) .
B3 B7 B2 60.5(3) .
B3 B7 B8 59.6(3) .
B2 B7 B8 108.1(4) .
B3 B7 B11 107.8(3) .
B2 B7 B11 59.3(3) .
B8 B7 B11 108.3(3) .
B3 B7 B12 108.1(4) .
B2 B7 B12 107.6(3) .
B8 B7 B12 60.6(3) .
B11 B7 B12 59.9(3) .
B3 B7 Br13 122.0(3) .
B2 B7 Br13 122.2(3) .
B8 B7 Br13 121.3(3) .
B11 B7 Br13 121.9(3) .
B12 B7 Br13 121.3(3) .
B3 B8 B4 60.5(3) .
B3 B8 B7 59.6(3) .
B4 B8 B7 108.1(4) .
B3 B8 B9 108.0(3) .
B4 B8 B9 59.8(3) .
B7 B8 B9 107.9(3) .
B3 B8 B12 107.4(3) .
B4 B8 B12 107.7(3) .
B7 B8 B12 59.8(3) .
B9 B8 B12 59.9(3) .
B3 B8 Br14 121.2(3) .
B4 B8 Br14 121.1(3) .
B7 B8 Br14 121.9(3) .
B9 B8 Br14 122.1(3) .
B12 B8 Br14 122.8(3) .
B4 B9 B5 59.8(3) .
B4 B9 B10 107.7(4) .
B5 B9 B10 59.8(3) .
B4 B9 B8 59.4(3) .
B5 B9 B8 107.5(4) .
B10 B9 B8 108.2(4) .
B4 B9 B12 107.8(4) .
B5 B9 B12 107.8(4) .
B10 B9 B12 60.1(3) .
B8 B9 B12 60.4(3) .
B4 B9 Br15 120.4(3) .
B5 B9 Br15 121.9(3) .
B10 B9 Br15 123.3(3) .
B8 B9 Br15 120.9(3) .
B12 B9 Br15 122.7(3) .
B6 B10 B5 60.3(3) .
B6 B10 B9 108.2(3) .
B5 B10 B9 60.0(3) .
B6 B10 B12 107.8(3) .
B5 B10 B12 108.1(3) .
B9 B10 B12 60.3(3) .
B6 B10 B11 59.8(3) .
B5 B10 B11 107.9(4) .
B9 B10 B11 108.0(3) .
B12 B10 B11 59.7(3) .
B6 B10 Br16 120.4(3) .
B5 B10 Br16 121.5(3) .
B9 B10 Br16 122.7(3) .
B12 B10 Br16 122.6(3) .
B11 B10 Br16 121.3(3) .
B2 B11 B6 60.2(3) .
B2 B11 B12 108.3(3) .
B6 B11 B12 107.7(4) .
B2 B11 B7 60.0(3) .
B6 B11 B7 107.8(3) .
B12 B11 B7 60.1(3) .
B2 B11 B10 107.8(4) .
B6 B11 B10 59.4(3) .
B12 B11 B10 60.0(3) .
B7 B11 B10 107.7(3) .
B2 B11 Br17 122.3(3) .
B6 B11 Br17 122.5(3) .
B12 B11 Br17 120.7(3) .
B7 B11 Br17 121.7(3) .
B10 B11 Br17 121.6(3) .
B11 B12 B7 60.0(3) .
B11 B12 B10 60.4(3) .
B7 B12 B10 107.9(3) .
B11 B12 B9 107.9(3) .
B7 B12 B9 107.5(3) .
B10 B12 B9 59.6(3) .
B11 B12 B8 107.5(3) .
B7 B12 B8 59.6(3) .
B10 B12 B8 107.2(3) .
B9 B12 B8 59.7(3) .
B11 B12 Br18 120.7(3) .
B7 B12 Br18 121.4(3) .
B10 B12 Br18 121.8(3) .
B9 B12 Br18 122.9(3) .
B8 B12 Br18 122.9(3) .
N21 Fe19 N22 89.68(13) .
N21 Fe19 N20 90.50(13) .
N22 Fe19 N20 168.81(15) .
N21 Fe19 N23 176.2(2) .
N22 Fe19 N23 90.10(13) .
N20 Fe19 N23 88.97(13) .
C27 N20 C24 104.2(3) .
C27 N20 Fe19 127.2(3) .
C24 N20 Fe19 128.4(3) .
C32 N21 C29 105.1(3) .
C32 N21 Fe19 128.0(3) .
C29 N21 Fe19 126.5(3) .
C34 N22 C37 104.6(3) .
C34 N22 Fe19 128.4(3) .
C37 N22 Fe19 127.1(3) .
C42 N23 C39 105.4(3) .
C42 N23 Fe19 128.1(3) .
C39 N23 Fe19 125.6(3) .
C43 C24 N20 124.7(4) .
C43 C24 C25 125.3(4) .
N20 C24 C25 109.8(3) .
C26 C25 C24 107.8(4) .
C25 C26 C27 107.4(4) .
C28 C27 N20 124.7(4) .
C28 C27 C26 124.7(4) .
N20 C27 C26 110.6(3) .
C29 C28 C27 122.7(4) .
C29 C28 C44 118.3(3) .
C27 C28 C44 118.9(4) .
C28 C29 N21 125.6(4) .
C28 C29 C30 124.1(4) .
N21 C29 C30 109.9(3) .
C31 C30 C29 107.2(4) .
C30 C31 C32 108.2(4) .
C33 C32 N21 126.2(4) .
C33 C32 C31 124.2(4) .
N21 C32 C31 109.6(4) .
C32 C33 C34 122.2(4) .
C32 C33 C50 119.1(4) .
C34 C33 C50 118.7(4) .
N22 C34 C33 124.5(4) .
N22 C34 C35 110.2(3) .
C33 C34 C35 125.2(4) .
C36 C35 C34 107.7(4) .
C35 C36 C37 106.9(4) .
C38 C37 N22 125.6(4) .
C38 C37 C36 124.0(4) .
N22 C37 C36 110.4(3) .
C39 C38 C37 122.5(4) .
C39 C38 C56 118.4(4) .
C37 C38 C56 119.1(4) .
C38 C39 N23 125.3(4) .
C38 C39 C40 125.3(4) .
N23 C39 C40 109.2(4) .
C41 C40 C39 107.7(4) .
C40 C41 C42 107.8(4) .
N23 C42 C43 125.2(4) .
N23 C42 C41 109.6(4) .
C43 C42 C41 125.1(4) .
C24 C43 C42 122.0(4) .
C24 C43 C62 120.5(4) .
C42 C43 C62 117.5(3) .
C45 C44 C49 118.9(4) .
C45 C44 C28 120.0(4) .
C49 C44 C28 121.1(4) .
C46 C45 C44 120.5(4) .
C47 C46 C45 120.4(5) .
C46 C47 C48 120.2(4) .
C47 C48 C49 120.0(5) .
C44 C49 C48 120.0(5) .
C51 C50 C55 119.0(4) .
C51 C50 C33 121.7(4) .
C55 C50 C33 119.2(4) .
C50 C51 C52 120.4(4) .
C53 C52 C51 120.3(4) .
C52 C53 C54 119.8(4) .
C53 C54 C55 120.8(5) .
C54 C55 C50 119.7(5) .
C57 C56 C61 119.5(4) .
C57 C56 C38 119.6(4) .
C61 C56 C38 120.9(4) .
C56 C57 C58 120.2(4) .
C59 C58 C57 120.0(5) .
C58 C59 C60 120.1(4) .
C59 C60 C61 120.2(5) .
C60 C61 C56 119.9(5) .
C63 C62 C67 118.7(4) .
C63 C62 C43 122.3(4) .
C67 C62 C43 119.0(4) .
C62 C63 C64 120.0(4) .
C65 C64 C63 120.9(5) .
C66 C65 C64 119.7(4) .
C65 C66 C67 120.8(5) .
C66 C67 C62 119.8(5) .
C69 C68 C73 120.7(9) .
C70 C69 C68 122.3(10) .
C71 C70 C69 122.3(11) .
C70 C71 C72 123.0(10) .
C71 C72 C73 119.5(9) .
C68 C73 C72 112.2(8) .
C79 C74 C75 119.8(6) .
C76 C75 C74 120.3(6) .
C75 C76 C77 119.7(6) .
C78 C77 C76 120.7(6) .
C77 C78 C79 119.3(6) .
C74 C79 C78 120.2(7) .
C85 C80 C81 119.9(6) .
C82 C81 C80 118.7(5) .
C81 C82 C83 121.0(5) .
C84 C83 C82 119.9(5) .
C83 C84 C85 120.6(5) .
C80 C85 C84 119.9(5) .
C91 C86 C87 119.2(5) .
C88 C87 C86 119.6(5) .
C89 C88 C87 120.5(5) .
C88 C89 C90 121.3(5) .
C89 C90 C91 119.2(5) .
C90 C91 C86 120.2(5) .
C94 C92 C93 120.4(5) 2_585
C92 C93 C94 120.0(5) .
C92 C94 C93 119.6(5) 2_585
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 B6 1.692(7) .
C1 B5 1.696(7) .
C1 B3 1.699(6) .
C1 B2 1.704(7) .
C1 B4 1.704(7) .
B2 B11 1.759(7) .
B2 B7 1.772(7) .
B2 B6 1.772(7) .
B2 B3 1.778(7) .
B3 B8 1.759(7) .
B3 B7 1.759(7) .
B3 B4 1.774(8) .
B4 B8 1.763(7) .
B4 B5 1.765(7) .
B4 B9 1.769(7) .
B5 B10 1.769(7) .
B5 B9 1.772(7) .
B5 B6 1.777(8) .
B6 B10 1.769(7) .
B6 B11 1.775(7) .
B7 B8 1.779(7) .
B7 B11 1.781(7) .
B7 B12 1.784(7) .
B7 Br13 1.961(5) .
B8 B9 1.787(7) .
B8 B12 1.799(7) .
B8 Br14 1.963(5) .
B9 B10 1.776(7) .
B9 B12 1.790(7) .
B9 Br15 1.958(5) .
B10 B12 1.786(7) .
B10 B11 1.793(7) .
B10 Br16 1.955(5) .
B11 B12 1.780(7) .
B11 Br17 1.952(5) .
B12 Br18 1.952(5) .
Fe19 N21 1.944(3) .
Fe19 N22 1.961(3) .
Fe19 N20 1.963(3) .
Fe19 N23 1.968(3) .
N20 C27 1.397(5) .
N20 C24 1.402(5) .
N21 C32 1.387(5) .
N21 C29 1.391(5) .
N22 C34 1.393(5) .
N22 C37 1.395(5) .
N23 C42 1.386(5) .
N23 C39 1.403(5) .
C24 C43 1.385(5) .
C24 C25 1.418(6) .
C25 C26 1.350(6) .
C26 C27 1.412(6) .
C27 C28 1.394(5) .
C28 C29 1.388(5) .
C28 C44 1.501(6) .
C29 C30 1.431(5) .
C30 C31 1.336(6) .
C31 C32 1.428(6) .
C32 C33 1.372(6) .
C33 C34 1.400(5) .
C33 C50 1.493(5) .
C34 C35 1.421(6) .
C35 C36 1.357(6) .
C36 C37 1.427(6) .
C37 C38 1.390(5) .
C38 C39 1.383(6) .
C38 C56 1.497(6) .
C39 C40 1.429(5) .
C40 C41 1.347(6) .
C41 C42 1.431(6) .
C42 C43 1.390(6) .
C43 C62 1.499(6) .
C44 C45 1.387(6) .
C44 C49 1.390(6) .
C45 C46 1.385(6) .
C46 C47 1.368(7) .
C47 C48 1.373(7) .
C48 C49 1.397(6) .
C50 C51 1.385(6) .
C50 C55 1.399(6) .
C51 C52 1.389(6) .
C52 C53 1.372(7) .
C53 C54 1.375(7) .
C54 C55 1.388(6) .
C56 C57 1.384(6) .
C56 C61 1.390(6) .
C57 C58 1.397(6) .
C58 C59 1.372(7) .
C59 C60 1.386(7) .
C60 C61 1.388(6) .
C62 C63 1.389(6) .
C62 C67 1.400(6) .
C63 C64 1.390(6) .
C64 C65 1.371(7) .
C65 C66 1.364(7) .
C66 C67 1.393(6) .
C68 C69 1.325(12) .
C68 C73 1.451(14) .
C69 C70 1.297(11) .
C70 C71 1.279(11) .
C71 C72 1.331(12) .
C72 C73 1.478(14) .
C74 C79 1.367(8) .
C74 C75 1.386(9) .
C75 C76 1.366(8) .
C76 C77 1.376(7) .
C77 C78 1.371(8) .
C78 C79 1.391(8) .
C80 C85 1.370(8) .
C80 C81 1.400(8) .
C81 C82 1.368(8) .
C82 C83 1.376(8) .
C83 C84 1.353(7) .
C84 C85 1.378(8) .
C86 C91 1.384(7) .
C86 C87 1.390(8) .
C87 C88 1.371(8) .
C88 C89 1.345(7) .
C89 C90 1.374(7) .
C90 C91 1.375(7) .
C92 C94 1.375(7) 2_585
C92 C93 1.378(7) .
C93 C94 1.381(6) .
C94 C92 1.375(7) 2_585
