#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/60/4116007.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_4116007
loop_
_publ_author_name
'W. Robert Scheidt'
'Hugues F. Duval'
'Teresa J. Neal'
'Mary K. Ellison'
_publ_section_title
;
 Intrinsic Structural Distortions in Five-Coordinate (Nitrosyl)iron(II)
 Porphyrinate Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4651
_journal_page_last               4659
_journal_paper_doi               10.1021/ja993995y
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C45.5 H24 Br4 Cl4.5 Fe N5 O'
_chemical_formula_weight         1191.71
_chemical_name_common            '[Fe(TPPBr4)(NO)]'
_chemical_name_systematic
;
Nitrosyl-iron(II)-2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrin
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.750(3)
_cell_length_b                   15.293(3)
_cell_length_c                   17.608(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     4295.2(17)
_computing_cell_refinement       Madnes
_computing_data_collection       Madnes
_computing_data_reduction        'Madnes (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'OrtepIII (Burnett, Johnson, 1996)'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Enraf-Nonius fast area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31981
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    4.397
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       needle
_exptl_crystal_F_000             2330
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max
;
1.145 NEAREST ATOM IS 1Br(b4) AT 1.16 \%A
;
_refine_diff_density_min
;
-1.025 NEAREST ATOM IS 2Br(b1) AT 0.85 \%A
;
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1135P)²+13.2065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                6661
_reflns_number_total             10958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993995y_4.cif
_cod_data_source_block           sd:[Fe(TPPBr4)(NO)](A'&A")
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+13.2065P] 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^)+(0.1135P)^2^+13.2065P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4294.9(15)
_cod_original_formula_sum        'C45.50 H24 Br4 Cl4.50 Fe N5 O'
_cod_database_code               4116007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cl(31) Cl 0.4720(2) 0.7665(6) 0.1741(2) 0.069(3) Uani 0.50 d PG
Cl(32) Cl 0.5763(3) 0.7291(5) 0.0719(3) 0.100(3) Uani 0.50 d PG
Cl(30) Cl 0.6530(2) 0.750(2) 0.2437(3) 0.0866(13) Uani 1 d SG
C(30) C 0.5629(5) 0.7158(8) 0.1661(4) 0.075(6) Uani 0.50 d PG
C(10) C 0.2664(19) 0.2251(11) 0.2888(12) 0.081(7) Uani 0.50 d P
Cl(10) Cl 0.1589(3) 0.2500 0.25945(19) 0.0664(9) Uani 1 d S
Cl(11) Cl 0.3106(3) 0.2500 0.2142(2) 0.0826(13) Uani 1 d S
Cl(12) Cl 0.3213(3) 0.2768(2) 0.3788(3) 0.0569(10) Uani 0.50 d P
C(20) C -0.0450(9) 0.7500 -0.0414(8) 0.059(3) Uani 1 d S
Cl(20) Cl 0.0481(2) 0.7500 0.0389(2) 0.0737(10) Uani 1 d S
Cl(21) Cl -0.1045(2) 0.6546(2) -0.0430(2) 0.0909(10) Uani 1 d .
1Fe(1) Fe 0.24415(9) 0.7500 0.29915(7) 0.0298(3) Uani 1 d S
1N(5) N 0.2546(6) 0.7500 0.4002(5) 0.0358(17) Uani 1 d S
1O(5) O 0.2974(6) 0.7500 0.4630(5) 0.060(2) Uani 1 d S
1N(1) N 0.3708(5) 0.7500 0.3244(4) 0.0293(15) Uani 1 d S
1C(a1) C 0.4229(4) 0.6779(4) 0.3447(4) 0.0336(14) Uani 1 d .
1C(b1) C 0.5063(4) 0.7057(4) 0.3844(4) 0.0344(13) Uani 1 d .
1Br(b1) Br 0.60353(4) 0.63922(4) 0.42877(4) 0.03644(17) Uani 1 d .
1C(m1) C 0.3957(4) 0.5918(4) 0.3250(4) 0.0318(13) Uani 1 d .
1C(11) C 0.4546(4) 0.5180(4) 0.3375(4) 0.0327(13) Uani 1 d .
1C(12) C 0.4648(5) 0.4611(4) 0.4014(4) 0.0401(15) Uani 1 d .
1H(12) H 0.4342 0.4711 0.4380 0.048 Uiso 1 calc R
1C(13) C 0.5186(5) 0.3902(5) 0.4131(5) 0.0462(17) Uani 1 d .
1H(13) H 0.5243 0.3518 0.4569 0.055 Uiso 1 calc R
1C(14) C 0.5640(5) 0.3757(4) 0.3605(5) 0.0447(17) Uani 1 d .
1H(14) H 0.6026 0.3284 0.3693 0.054 Uiso 1 calc R
1C(15) C 0.5535(5) 0.4294(4) 0.2956(4) 0.0379(14) Uani 1 d .
1H(15) H 0.5822 0.4172 0.2579 0.045 Uiso 1 calc R
1C(16) C 0.5008(5) 0.5015(4) 0.2850(4) 0.0368(14) Uani 1 d .
1H(16) H 0.4960 0.5400 0.2415 0.044 Uiso 1 calc R
1N(2) N 0.2430(4) 0.6234(3) 0.2762(3) 0.0336(11) Uani 1 d .
1C(a2) C 0.3130(5) 0.5712(4) 0.2860(4) 0.0353(14) Uani 1 d .
1C(b2) C 0.2849(5) 0.4866(4) 0.2532(5) 0.0418(16) Uani 1 d .
1H(b2) H 0.3198 0.4386 0.2501 0.050 Uiso 1 calc R
1C(b3) C 0.2017(5) 0.4868(5) 0.2279(5) 0.0452(17) Uani 1 d .
1H(b3) H 0.1667 0.4394 0.2030 0.054 Uiso 1 calc R
1C(a3) C 0.1741(5) 0.5710(4) 0.2447(4) 0.0418(16) Uani 1 d .
1C(m2) C 0.0916(5) 0.5928(4) 0.2330(4) 0.0359(14) Uani 1 d .
1C(21) C 0.0296(5) 0.5191(5) 0.2085(6) 0.053(2) Uani 1 d .
1C(22) C 0.0202(6) 0.4601(5) 0.2661(6) 0.059(2) Uani 1 d .
1H(22) H 0.0505 0.4678 0.3208 0.070 Uiso 1 calc R
1C(23) C -0.0338(6) 0.3906(5) 0.2416(9) 0.080(4) Uani 1 d .
1H(23) H -0.0402 0.3499 0.2800 0.096 Uiso 1 calc R
1C(24) C -0.0787(6) 0.3788(6) 0.1626(9) 0.085(4) Uani 1 d .
1H(24) H -0.1176 0.3319 0.1473 0.102 Uiso 1 calc R
1C(25) C -0.0674(6) 0.4348(6) 0.1060(8) 0.081(4) Uani 1 d .
1H(25) H -0.0961 0.4251 0.0511 0.097 Uiso 1 calc R
1C(26) C -0.0137(6) 0.5058(5) 0.1293(6) 0.059(2) Uani 1 d .
1H(26) H -0.0069 0.5455 0.0903 0.070 Uiso 1 calc R
1N(3) N 0.1170(6) 0.7500 0.2494(5) 0.0350(17) Uani 1 d S
1C(a4) C 0.0650(4) 0.6779(4) 0.2399(4) 0.0332(13) Uani 1 d .
1C(b4) C -0.0198(4) 0.7063(4) 0.2322(4) 0.0339(13) Uani 1 d .
1Br(b4) Br -0.11386(5) 0.63855(5) 0.22872(5) 0.0458(2) Uani 1 d .
2Fe(1) Fe 0.26760(9) 0.7500 0.76989(7) 0.0317(3) Uani 1 d S
2N(5) N 0.3740(6) 0.7500 0.7833(5) 0.0356(17) Uani 1 d S
2O(5) O 0.4402(6) 0.7500 0.8277(6) 0.071(3) Uani 1 d S
2N(1) N 0.2806(5) 0.7500 0.8869(4) 0.0321(16) Uani 1 d S
2C(a1) C 0.2865(4) 0.6776(5) 0.9350(4) 0.0366(14) Uani 1 d .
2C(b1) C 0.2818(5) 0.7062(5) 1.0115(4) 0.0437(16) Uani 1 d .
2Br(b1) Br 0.26705(6) 0.63792(6) 1.09459(4) 0.0545(2) Uani 1 d .
2C(m1) C 0.2972(5) 0.5920(5) 0.9134(4) 0.0388(15) Uani 1 d .
2C(11) C 0.3296(5) 0.5240(5) 0.9750(4) 0.0450(17) Uani 1 d .
2C(12) C 0.2808(6) 0.4511(6) 0.9821(5) 0.0520(19) Uani 1 d .
2H(12) H 0.2250 0.4454 0.9476 0.062 Uiso 1 calc R
2C(13) C 0.3144(6) 0.3874(6) 1.0395(5) 0.057(2) Uani 1 d .
2H(13) H 0.2810 0.3392 1.0456 0.069 Uiso 1 calc R
2C(14) C 0.3965(6) 0.3947(6) 1.0875(5) 0.057(2) Uani 1 d .
2H(14) H 0.4197 0.3501 1.1254 0.068 Uiso 1 calc R
2C(15) C 0.4452(6) 0.4649(6) 1.0816(4) 0.055(2) Uani 1 d .
2H(15) H 0.5015 0.4691 1.1150 0.066 Uiso 1 calc R
2C(16) C 0.4105(5) 0.5303(6) 1.0257(4) 0.0466(18) Uani 1 d .
2H(16) H 0.4434 0.5800 1.0226 0.056 Uiso 1 calc R
2N(2) N 0.2531(4) 0.6216(4) 0.7688(3) 0.0339(11) Uani 1 d .
2C(a2) C 0.2844(5) 0.5679(4) 0.8336(4) 0.0372(14) Uani 1 d .
2C(b2) C 0.2947(5) 0.4803(4) 0.8086(4) 0.0406(15) Uani 1 d .
2H(b2) H 0.3149 0.4316 0.8425 0.049 Uiso 1 calc R
2C(b3) C 0.2709(5) 0.4798(4) 0.7294(4) 0.0387(15) Uani 1 d .
2H(b3) H 0.2721 0.4313 0.6960 0.046 Uiso 1 calc R
2C(a3) C 0.2428(5) 0.5674(4) 0.7038(4) 0.0364(14) Uani 1 d .
2C(m2) C 0.2050(5) 0.5922(4) 0.6240(4) 0.0373(14) Uani 1 d .
2C(21) C 0.1951(5) 0.5221(4) 0.5626(4) 0.0352(14) Uani 1 d .
2C(22) C 0.1420(6) 0.4521(5) 0.5592(5) 0.0472(18) Uani 1 d .
2H(22) H 0.1118 0.4486 0.5968 0.057 Uiso 1 calc R
2C(23) C 0.1319(6) 0.3880(5) 0.5034(5) 0.054(2) Uani 1 d .
2H(23) H 0.0946 0.3407 0.5018 0.064 Uiso 1 calc R
2C(24) C 0.1775(6) 0.3928(5) 0.4480(5) 0.053(2) Uani 1 d .
2H(24) H 0.1714 0.3483 0.4090 0.063 Uiso 1 calc R
2C(25) C 0.2302(5) 0.4613(5) 0.4507(4) 0.0438(16) Uani 1 d .
2H(25) H 0.2606 0.4649 0.4132 0.053 Uiso 1 calc R
2C(26) C 0.2395(5) 0.5262(5) 0.5084(4) 0.0402(15) Uani 1 d .
2H(26) H 0.2767 0.5736 0.5103 0.048 Uiso 1 calc R
2N(3) N 0.2098(6) 0.7500 0.6506(4) 0.0334(16) Uani 1 d S
2C(a4) C 0.1830(4) 0.6771(4) 0.6015(4) 0.0356(14) Uani 1 d .
2C(b4) C 0.1304(4) 0.7057(4) 0.5239(4) 0.0313(12) Uani 1 d .
2Br(b4) Br 0.06506(5) 0.63940(5) 0.43877(4) 0.0439(2) Uani 1 d .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_3
Cl(31) Cl(31) C(30) 99.8(6) 4_575 4_575
Cl(31) Cl(31) C(30) 63.8(5) 4_575 .
C(30) Cl(31) C(30) 36.0(9) 4_575 .
Cl(32) Cl(32) C(30) 96.7 4_575 .
Cl(32) Cl(32) C(30) 64.2(7) 4_575 4_575
C(30) Cl(32) C(30) 32.5(7) . 4_575
C(30) Cl(30) C(30) 34.3(8) 4_575 .
C(30) C(30) Cl(31) 80.2(7) 4_575 4_575
C(30) C(30) Cl(31) 63.8 4_575 .
Cl(31) C(30) Cl(31) 16.4(7) 4_575 .
C(30) C(30) Cl(32) 83.3 4_575 .
Cl(31) C(30) Cl(32) 117.7(3) 4_575 .
Cl(31) C(30) Cl(32) 113.0 . .
C(30) C(30) Cl(30) 72.9 4_575 .
Cl(31) C(30) Cl(30) 119.4(4) 4_575 .
Cl(31) C(30) Cl(30) 111.3 . .
Cl(32) C(30) Cl(30) 111.7 . .
C(30) C(30) Cl(32) 64.2(4) 4_575 4_575
Cl(31) C(30) Cl(32) 111.4(5) 4_575 4_575
Cl(31) C(30) Cl(32) 102.0(3) . 4_575
Cl(32) C(30) Cl(32) 19.2(4) . 4_575
Cl(30) C(30) Cl(32) 103.7(2) . 4_575
C(10) C(10) Cl(12) 91.0(6) 4_565 4_565
C(10) C(10) Cl(11) 77.3(6) 4_565 .
Cl(12) C(10) Cl(11) 120.9(18) 4_565 .
C(10) C(10) Cl(10) 77.5(5) 4_565 .
Cl(12) C(10) Cl(10) 122.1(12) 4_565 .
Cl(11) C(10) Cl(10) 111.4(12) . .
C(10) C(10) Cl(12) 63.3(6) 4_565 .
Cl(12) C(10) Cl(12) 27.7(4) 4_565 .
Cl(11) C(10) Cl(12) 110.9(14) . .
Cl(10) C(10) Cl(12) 112.0(11) . .
C(10) Cl(10) C(10) 25.1(11) . 4_565
C(10) Cl(11) C(10) 25.4(11) 4_565 .
Cl(12) Cl(12) C(10) 89.0(6) 4_565 4_565
Cl(12) Cl(12) C(10) 63.3(6) 4_565 .
C(10) Cl(12) C(10) 25.7(11) 4_565 .
Cl(20) C(20) Cl(21) 111.8(5) . .
Cl(20) C(20) Cl(21) 111.8(5) . 4_575
Cl(21) C(20) Cl(21) 111.7(8) . 4_575
1N(5) 1Fe(1) 1N(2) 101.62(16) . 4_575
1N(5) 1Fe(1) 1N(2) 101.62(16) . .
1N(2) 1Fe(1) 1N(2) 156.7(3) 4_575 .
1N(5) 1Fe(1) 1N(1) 90.2(4) . .
1N(2) 1Fe(1) 1N(1) 89.39(19) 4_575 .
1N(2) 1Fe(1) 1N(1) 89.39(19) . .
1N(5) 1Fe(1) 1N(3) 101.9(4) . .
1N(2) 1Fe(1) 1N(3) 88.17(18) 4_575 .
1N(2) 1Fe(1) 1N(3) 88.17(18) . .
1N(1) 1Fe(1) 1N(3) 167.9(3) . .
1O(5) 1N(5) 1Fe(1) 147.9(8) . .
1C(a1) 1N(1) 1C(a1) 105.7(7) 4_575 .
1C(a1) 1N(1) 1Fe(1) 126.2(4) 4_575 .
1C(a1) 1N(1) 1Fe(1) 126.2(4) . .
1N(1) 1C(a1) 1C(m1) 123.6(6) . .
1N(1) 1C(a1) 1C(b1) 109.6(5) . .
1C(m1) 1C(a1) 1C(b1) 126.7(6) . .
1C(b1) 1C(b1) 1C(a1) 107.4(3) 4_575 .
1C(b1) 1C(b1) 1Br(b1) 122.8(2) 4_575 .
1C(a1) 1C(b1) 1Br(b1) 129.8(4) . .
1C(a2) 1C(m1) 1C(a1) 122.5(6) . .
1C(a2) 1C(m1) 1C(11) 115.1(5) . .
1C(a1) 1C(m1) 1C(11) 122.2(6) . .
1C(12) 1C(11) 1C(16) 117.7(6) . .
1C(12) 1C(11) 1C(m1) 120.9(6) . .
1C(16) 1C(11) 1C(m1) 121.4(6) . .
1C(13) 1C(12) 1C(11) 121.6(7) . .
1C(12) 1C(13) 1C(14) 119.5(7) . .
1C(15) 1C(14) 1C(13) 120.2(7) . .
1C(14) 1C(15) 1C(16) 120.1(7) . .
1C(15) 1C(16) 1C(11) 120.8(6) . .
1C(a3) 1N(2) 1C(a2) 106.8(5) . .
1C(a3) 1N(2) 1Fe(1) 127.5(5) . .
1C(a2) 1N(2) 1Fe(1) 125.7(5) . .
1C(m1) 1C(a2) 1N(2) 127.8(6) . .
1C(m1) 1C(a2) 1C(b2) 124.1(6) . .
1N(2) 1C(a2) 1C(b2) 107.9(6) . .
1C(b3) 1C(b2) 1C(a2) 108.3(6) . .
1C(b2) 1C(b3) 1C(a3) 107.8(7) . .
1C(m2) 1C(a3) 1N(2) 126.9(6) . .
1C(m2) 1C(a3) 1C(b3) 124.2(7) . .
1N(2) 1C(a3) 1C(b3) 108.9(7) . .
1C(a3) 1C(m2) 1C(a4) 123.2(6) . .
1C(a3) 1C(m2) 1C(21) 115.9(6) . .
1C(a4) 1C(m2) 1C(21) 120.9(7) . .
1C(26) 1C(21) 1C(22) 119.9(8) . .
1C(26) 1C(21) 1C(m2) 120.3(8) . .
1C(22) 1C(21) 1C(m2) 119.7(8) . .
1C(23) 1C(22) 1C(21) 118.6(10) . .
1C(24) 1C(23) 1C(22) 121.5(10) . .
1C(25) 1C(24) 1C(23) 119.9(9) . .
1C(24) 1C(25) 1C(26) 119.7(11) . .
1C(21) 1C(26) 1C(25) 120.5(10) . .
1C(a4) 1N(3) 1C(a4) 105.7(8) 4_575 .
1C(a4) 1N(3) 1Fe(1) 126.0(4) 4_575 .
1C(a4) 1N(3) 1Fe(1) 126.0(4) . .
1N(3) 1C(a4) 1C(m2) 123.3(6) . .
1N(3) 1C(a4) 1C(b4) 109.6(6) . .
1C(m2) 1C(a4) 1C(b4) 127.0(6) . .
1C(b4) 1C(b4) 1C(a4) 107.4(4) 4_575 .
1C(b4) 1C(b4) 1Br(b4) 123.6(2) 4_575 .
1C(a4) 1C(b4) 1Br(b4) 128.9(5) . .
2N(5) 2Fe(1) 2N(2) 96.88(18) . 4_575
2N(5) 2Fe(1) 2N(2) 96.88(17) . .
2N(2) 2Fe(1) 2N(2) 166.2(4) 4_575 .
2N(5) 2Fe(1) 2N(1) 94.3(4) . .
2N(2) 2Fe(1) 2N(1) 89.13(16) 4_575 .
2N(2) 2Fe(1) 2N(1) 89.13(16) . .
2N(5) 2Fe(1) 2N(3) 106.8(4) . .
2N(2) 2Fe(1) 2N(3) 88.36(16) 4_575 .
2N(2) 2Fe(1) 2N(3) 88.36(16) . .
2N(1) 2Fe(1) 2N(3) 158.9(3) . .
2O(5) 2N(5) 2Fe(1) 146.9(9) . .
2C(a1) 2N(1) 2C(a1) 106.7(7) 4_575 .
2C(a1) 2N(1) 2Fe(1) 126.6(4) 4_575 .
2C(a1) 2N(1) 2Fe(1) 126.6(4) . .
2N(1) 2C(a1) 2C(m1) 125.3(6) . .
2N(1) 2C(a1) 2C(b1) 108.5(6) . .
2C(m1) 2C(a1) 2C(b1) 126.2(6) . .
2C(b1) 2C(b1) 2C(a1) 107.6(4) 4_575 .
2C(b1) 2C(b1) 2Br(b1) 123.8(2) 4_575 .
2C(a1) 2C(b1) 2Br(b1) 128.3(6) . .
2C(a1) 2C(m1) 2C(a2) 121.9(6) . .
2C(a1) 2C(m1) 2C(11) 120.6(6) . .
2C(a2) 2C(m1) 2C(11) 117.3(6) . .
2C(16) 2C(11) 2C(12) 118.6(7) . .
2C(16) 2C(11) 2C(m1) 119.5(7) . .
2C(12) 2C(11) 2C(m1) 121.8(7) . .
2C(13) 2C(12) 2C(11) 120.0(8) . .
2C(14) 2C(13) 2C(12) 119.6(9) . .
2C(15) 2C(14) 2C(13) 121.4(8) . .
2C(14) 2C(15) 2C(16) 119.0(8) . .
2C(11) 2C(16) 2C(15) 121.4(8) . .
2C(a2) 2N(2) 2C(a3) 104.3(5) . .
2C(a2) 2N(2) 2Fe(1) 124.9(5) . .
2C(a3) 2N(2) 2Fe(1) 126.1(4) . .
2N(2) 2C(a2) 2C(m1) 125.2(6) . .
2N(2) 2C(a2) 2C(b2) 110.8(6) . .
2C(m1) 2C(a2) 2C(b2) 123.8(6) . .
2C(b3) 2C(b2) 2C(a2) 107.5(6) . .
2C(b2) 2C(b3) 2C(a3) 106.7(6) . .
2N(2) 2C(a3) 2C(m2) 124.7(6) . .
2N(2) 2C(a3) 2C(b3) 110.7(6) . .
2C(m2) 2C(a3) 2C(b3) 124.5(6) . .
2C(a4) 2C(m2) 2C(a3) 122.8(6) . .
2C(a4) 2C(m2) 2C(21) 120.6(6) . .
2C(a3) 2C(m2) 2C(21) 116.4(6) . .
2C(26) 2C(21) 2C(22) 118.7(6) . .
2C(26) 2C(21) 2C(m2) 120.2(6) . .
2C(22) 2C(21) 2C(m2) 121.1(6) . .
2C(23) 2C(22) 2C(21) 121.8(8) . .
2C(22) 2C(23) 2C(24) 119.1(8) . .
2C(25) 2C(24) 2C(23) 119.9(7) . .
2C(24) 2C(25) 2C(26) 119.9(8) . .
2C(21) 2C(26) 2C(25) 120.6(7) . .
2C(a4) 2N(3) 2C(a4) 105.8(7) 4_575 .
2C(a4) 2N(3) 2Fe(1) 127.0(4) 4_575 .
2C(a4) 2N(3) 2Fe(1) 127.0(4) . .
2C(m2) 2C(a4) 2N(3) 124.6(6) . .
2C(m2) 2C(a4) 2C(b4) 126.1(6) . .
2N(3) 2C(a4) 2C(b4) 109.3(6) . .
2C(b4) 2C(b4) 2C(a4) 107.6(4) 4_575 .
2C(b4) 2C(b4) 2Br(b4) 122.99(19) 4_575 .
2C(a4) 2C(b4) 2Br(b4) 129.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl(31) Cl(31) 0.50(2) 4_575
Cl(31) C(30) 1.595(4) 4_575
Cl(31) C(30) 1.7525 .
Cl(32) Cl(32) 0.639(16) 4_575
Cl(32) C(30) 1.7526 .
Cl(32) C(30) 1.934(11) 4_575
Cl(30) C(30) 1.777(7) 4_575
Cl(30) C(30) 1.7772 .
C(30) C(30) 1.05(3) 4_575
C(30) Cl(31) 1.595(7) 4_575
C(30) Cl(32) 1.934(7) 4_575
C(10) C(10) 0.76(3) 4_565
C(10) Cl(12) 1.57(2) 4_565
C(10) Cl(11) 1.74(2) .
C(10) Cl(10) 1.76(3) .
C(10) Cl(12) 1.76(2) .
Cl(10) C(10) 1.76(3) 4_565
Cl(11) C(10) 1.73(2) 4_565
Cl(12) Cl(12) 0.818(7) 4_565
Cl(12) C(10) 1.57(2) 4_565
C(20) Cl(20) 1.756(14) .
C(20) Cl(21) 1.762(9) .
C(20) Cl(21) 1.762(9) 4_575
1Fe(1) 1N(5) 1.734(8) .
1Fe(1) 1N(2) 1.976(5) 4_575
1Fe(1) 1N(2) 1.976(5) .
1Fe(1) 1N(1) 2.031(8) .
1Fe(1) 1N(3) 2.041(9) .
1N(5) 1O(5) 1.119(11) .
1N(1) 1C(a1) 1.382(7) 4_575
1N(1) 1C(a1) 1.383(7) .
1C(a1) 1C(m1) 1.402(8) .
1C(a1) 1C(b1) 1.424(10) .
1C(b1) 1C(b1) 1.354(12) 4_575
1C(b1) 1Br(b1) 1.876(7) .
1C(m1) 1C(a2) 1.382(10) .
1C(m1) 1C(11) 1.469(9) .
1C(11) 1C(12) 1.392(9) .
1C(11) 1C(16) 1.398(10) .
1C(12) 1C(13) 1.384(10) .
1C(13) 1C(14) 1.384(12) .
1C(14) 1C(15) 1.375(10) .
1C(15) 1C(16) 1.388(9) .
1N(2) 1C(a3) 1.375(9) .
1N(2) 1C(a2) 1.386(9) .
1C(a2) 1C(b2) 1.437(9) .
1C(b2) 1C(b3) 1.327(11) .
1C(b3) 1C(a3) 1.430(10) .
1C(a3) 1C(m2) 1.374(11) .
1C(m2) 1C(a4) 1.393(9) .
1C(m2) 1C(21) 1.504(10) .
1C(21) 1C(26) 1.377(13) .
1C(21) 1C(22) 1.401(12) .
1C(22) 1C(23) 1.377(13) .
1C(23) 1C(24) 1.376(18) .
1C(24) 1C(25) 1.370(19) .
1C(25) 1C(26) 1.390(12) .
1N(3) 1C(a4) 1.383(8) 4_575
1N(3) 1C(a4) 1.383(8) .
1C(a4) 1C(b4) 1.452(10) .
1C(b4) 1C(b4) 1.336(13) 4_575
1C(b4) 1Br(b4) 1.871(6) .
2Fe(1) 2N(5) 1.726(9) .
2Fe(1) 2N(2) 1.977(6) 4_575
2Fe(1) 2N(2) 1.977(6) .
2Fe(1) 2N(1) 2.004(7) .
2Fe(1) 2N(3) 2.027(7) .
2N(5) 2O(5) 1.144(12) .
2N(1) 2C(a1) 1.379(8) 4_575
2N(1) 2C(a1) 1.379(8) .
2C(a1) 2C(m1) 1.390(10) .
2C(a1) 2C(b1) 1.440(10) .
2C(b1) 2C(b1) 1.341(16) 4_575
2C(b1) 2Br(b1) 1.874(7) .
2C(m1) 2C(a2) 1.405(9) .
2C(m1) 2C(11) 1.482(9) .
2C(11) 2C(16) 1.380(11) .
2C(11) 2C(12) 1.411(11) .
2C(12) 2C(13) 1.393(11) .
2C(13) 2C(14) 1.382(14) .
2C(14) 2C(15) 1.372(14) .
2C(15) 2C(16) 1.398(11) .
2N(2) 2C(a2) 1.374(8) .
2N(2) 2C(a3) 1.381(9) .
2C(a2) 2C(b2) 1.437(10) .
2C(b2) 2C(b3) 1.328(10) .
2C(b3) 2C(a3) 1.445(9) .
2C(a3) 2C(m2) 1.407(9) .
2C(m2) 2C(a4) 1.374(10) .
2C(m2) 2C(21) 1.495(9) .
2C(21) 2C(26) 1.380(10) .
2C(21) 2C(22) 1.381(10) .
2C(22) 2C(23) 1.361(11) .
2C(23) 2C(24) 1.412(13) .
2C(24) 2C(25) 1.362(12) .
2C(25) 2C(26) 1.394(10) .
2N(3) 2C(a4) 1.398(8) 4_575
2N(3) 2C(a4) 1.398(8) .
2C(a4) 2C(b4) 1.450(9) .
2C(b4) 2C(b4) 1.354(12) 4_575
2C(b4) 2Br(b4) 1.863(6) .
