#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:51:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179211 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314130.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_4314130
loop_
_publ_author_name
'Hyungphil Chun'
'Eckhard Bill'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
 S =3/2 <--> S =1/2 Spin Crossover Behavior in Five-Coordinate Halido- and
 Pseudohalido-bis(o-iminobenzosemiquinonato)iron(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5612
_journal_page_last               5620
_journal_paper_doi               10.1021/ic0301526
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C40 H50 Br Fe N2 O2'
_chemical_formula_weight         726.58
_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-97
_cell_angle_alpha                86.37
_cell_angle_beta                 85.48
_cell_angle_gamma                87.50
_cell_formula_units_Z            4
_cell_length_a                   10.6911(3)
_cell_length_b                   14.8140(6)
_cell_length_c                   24.5487(9)
_cell_measurement_temperature    295(2)
_cell_volume                     3865.2(2)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '1732 images at 1.0 deg. in ω and 37 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78537
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   'Gaussian, face-indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+3.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                9463
_reflns_number_total             12261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0301526_2.cif
_cod_data_source_block           2a@295K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+3.2020P] 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^)+(0.0452P)^2^+3.2020P] 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               4314130
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.11414(5) 1.03297(3) 0.16321(2) 0.04704(14) Uani 1 d . . .
Fe2 Fe 0.58390(5) 0.70080(3) 0.341058(19) 0.04711(14) Uani 1 d . . .
Br1 Br 0.90519(4) 1.08100(3) 0.14977(2) 0.08906(18) Uani 1 d . . .
Br2 Br 0.37822(4) 0.67940(4) 0.381459(19) 0.08411(17) Uani 1 d . . .
O1 O 1.2183(2) 1.12877(14) 0.13195(9) 0.0482(6) Uani 1 d . . .
O2 O 1.0926(2) 0.91385(15) 0.19789(9) 0.0488(6) Uani 1 d . . .
O3 O 0.5925(2) 0.68031(15) 0.26307(9) 0.0507(6) Uani 1 d . . .
O4 O 0.6890(2) 0.72969(16) 0.39833(9) 0.0562(6) Uani 1 d . . .
N1 N 1.1574(3) 1.08533(17) 0.23125(11) 0.0468(7) Uani 1 d . . .
N2 N 1.1588(2) 0.95973(17) 0.09951(11) 0.0422(6) Uani 1 d . . .
N3 N 0.6691(3) 0.57486(18) 0.34008(11) 0.0496(7) Uani 1 d . . .
N4 N 0.5914(3) 0.83795(19) 0.32719(11) 0.0474(7) Uani 1 d . . .
C1 C 1.2483(3) 1.1866(2) 0.16591(13) 0.0406(7) Uani 1 d . . .
C2 C 1.2143(3) 1.1647(2) 0.22264(13) 0.0418(8) Uani 1 d . . .
C3 C 1.2371(3) 1.2259(2) 0.26220(14) 0.0488(8) Uani 1 d . . .
H3 H 1.2137 1.2120 0.2990 0.059 Uiso 1 calc R . .
C4 C 1.2934(3) 1.3055(2) 0.24685(13) 0.0450(8) Uani 1 d . . .
C5 C 1.3333(3) 1.3221(2) 0.19035(13) 0.0446(8) Uani 1 d . . .
H5 H 1.3760 1.3748 0.1805 0.054 Uiso 1 calc R . .
C6 C 1.3138(3) 1.2666(2) 0.14943(13) 0.0419(8) Uani 1 d . . .
C7 C 1.3563(3) 1.2873(2) 0.08932(13) 0.0479(8) Uani 1 d . . .
C8 C 1.4292(4) 1.3744(2) 0.08086(15) 0.0619(10) Uani 1 d . . .
H8A H 1.5031 1.3679 0.1008 0.093 Uiso 1 calc R . .
H8B H 1.3772 1.4242 0.0939 0.093 Uiso 1 calc R . .
H8C H 1.4531 1.3858 0.0426 0.093 Uiso 1 calc R . .
C9 C 1.2406(4) 1.2989(3) 0.05620(15) 0.0652(11) Uani 1 d . . .
H9A H 1.1938 1.2448 0.0609 0.098 Uiso 1 calc R . .
H9B H 1.2668 1.3103 0.0182 0.098 Uiso 1 calc R . .
H9C H 1.1887 1.3491 0.0688 0.098 Uiso 1 calc R . .
C10 C 1.4431(4) 1.2100(3) 0.06778(16) 0.0700(11) Uani 1 d . . .
H10A H 1.5165 1.2042 0.0881 0.105 Uiso 1 calc R . .
H10B H 1.4676 1.2231 0.0297 0.105 Uiso 1 calc R . .
H10C H 1.3995 1.1544 0.0721 0.105 Uiso 1 calc R . .
C11 C 1.3134(4) 1.3748(2) 0.28852(14) 0.0554(9) Uani 1 d . . .
C12 C 1.4096(7) 1.3356(4) 0.3263(3) 0.138(3) Uani 1 d . . .
H12A H 1.3817 1.2791 0.3433 0.207 Uiso 1 calc R . .
H12B H 1.4196 1.3771 0.3541 0.207 Uiso 1 calc R . .
H12C H 1.4885 1.3258 0.3057 0.207 Uiso 1 calc R . .
C13 C 1.1931(6) 1.3918(4) 0.3237(2) 0.127(2) Uani 1 d . . .
H13A H 1.1629 1.3352 0.3396 0.190 Uiso 1 calc R . .
H13B H 1.1311 1.4207 0.3015 0.190 Uiso 1 calc R . .
H13C H 1.2088 1.4302 0.3522 0.190 Uiso 1 calc R . .
C14 C 1.3574(7) 1.4636(3) 0.2633(2) 0.131(3) Uani 1 d . . .
H14A H 1.2971 1.4893 0.2392 0.196 Uiso 1 calc R . .
H14B H 1.4369 1.4543 0.2429 0.196 Uiso 1 calc R . .
H14C H 1.3667 1.5041 0.2916 0.196 Uiso 1 calc R . .
C15 C 1.1406(4) 1.0436(2) 0.28497(14) 0.0520(9) Uani 1 d . . .
C16 C 1.0240(4) 1.0138(3) 0.30449(18) 0.0741(12) Uani 1 d . . .
H16 H 0.9547 1.0246 0.2840 0.089 Uiso 1 calc R . .
C17 C 1.0127(6) 0.9672(3) 0.3556(2) 0.1000(19) Uani 1 d . . .
H17 H 0.9345 0.9475 0.3695 0.120 Uiso 1 calc R . .
C18 C 1.1131(8) 0.9499(4) 0.3852(2) 0.109(2) Uani 1 d . . .
H18 H 1.1034 0.9182 0.4191 0.131 Uiso 1 calc R . .
C19 C 1.2285(6) 0.9785(3) 0.36593(18) 0.0909(16) Uani 1 d . . .
H19 H 1.2975 0.9660 0.3864 0.109 Uiso 1 calc R . .
C20 C 1.2425(4) 1.0264(3) 0.31570(15) 0.0657(11) Uani 1 d . . .
H20 H 1.3209 1.0470 0.3026 0.079 Uiso 1 calc R . .
C21 C 1.0978(3) 0.8482(2) 0.16522(13) 0.0418(8) Uani 1 d . . .
C22 C 1.1373(3) 0.8715(2) 0.10912(13) 0.0403(7) Uani 1 d . . .
C23 C 1.1444(3) 0.8051(2) 0.06999(14) 0.0481(8) Uani 1 d . . .
H23 H 1.1682 0.8207 0.0335 0.058 Uiso 1 calc R . .
C24 C 1.1164(3) 0.7183(2) 0.08588(15) 0.0498(9) Uani 1 d . . .
C25 C 1.0795(3) 0.6969(2) 0.14211(15) 0.0521(9) Uani 1 d . . .
H25 H 1.0617 0.6370 0.1523 0.063 Uiso 1 calc R . .
C26 C 1.0682(3) 0.7572(2) 0.18221(14) 0.0459(8) Uani 1 d . . .
C27 C 1.0258(3) 0.7313(2) 0.24206(15) 0.0557(9) Uani 1 d . . .
C28 C 1.1299(4) 0.7505(3) 0.27870(17) 0.0753(12) Uani 1 d . . .
H28A H 1.1483 0.8135 0.2743 0.113 Uiso 1 calc R . .
H28B H 1.2041 0.7146 0.2685 0.113 Uiso 1 calc R . .
H28C H 1.1027 0.7353 0.3162 0.113 Uiso 1 calc R . .
C29 C 0.9976(5) 0.6305(3) 0.25001(19) 0.0873(15) Uani 1 d . . .
H29A H 0.9320 0.6176 0.2275 0.131 Uiso 1 calc R . .
H29B H 0.9712 0.6161 0.2877 0.131 Uiso 1 calc R . .
H29C H 1.0719 0.5949 0.2398 0.131 Uiso 1 calc R . .
C30 C 0.9057(4) 0.7860(3) 0.25916(18) 0.0749(12) Uani 1 d . . .
H30A H 0.9214 0.8494 0.2550 0.112 Uiso 1 calc R . .
H30B H 0.8800 0.7699 0.2968 0.112 Uiso 1 calc R . .
H30C H 0.8404 0.7728 0.2365 0.112 Uiso 1 calc R . .
C31 C 1.1193(4) 0.6447(2) 0.04505(17) 0.0659(11) Uani 1 d . . .
C32 C 1.1410(11) 0.6805(4) -0.0131(3) 0.216(5) Uani 1 d . . .
H32A H 1.0813 0.7292 -0.0204 0.324 Uiso 1 calc R . .
H32B H 1.1312 0.6330 -0.0371 0.324 Uiso 1 calc R . .
H32C H 1.2245 0.7023 -0.0192 0.324 Uiso 1 calc R . .
C33 C 0.9850(7) 0.6113(6) 0.0458(4) 0.198(4) Uani 1 d . . .
H33A H 0.9286 0.6613 0.0371 0.298 Uiso 1 calc R . .
H33B H 0.9603 0.5849 0.0816 0.298 Uiso 1 calc R . .
H33C H 0.9823 0.5666 0.0193 0.298 Uiso 1 calc R . .
C34 C 1.2016(10) 0.5713(5) 0.0588(4) 0.260(7) Uani 1 d . . .
H34A H 1.2000 0.5263 0.0325 0.390 Uiso 1 calc R . .
H34B H 1.1755 0.5454 0.0946 0.390 Uiso 1 calc R . .
H34C H 1.2854 0.5922 0.0589 0.390 Uiso 1 calc R . .
C35 C 1.2019(3) 0.9933(2) 0.04589(13) 0.0437(8) Uani 1 d . . .
C36 C 1.1310(4) 1.0595(2) 0.01873(15) 0.0564(9) Uani 1 d . . .
H36 H 1.0569 1.0829 0.0358 0.068 Uiso 1 calc R . .
C37 C 1.1702(4) 1.0907(3) -0.03356(17) 0.0671(11) Uani 1 d . . .
H37 H 1.1219 1.1349 -0.0517 0.081 Uiso 1 calc R . .
C38 C 1.2791(5) 1.0575(3) -0.05907(17) 0.0722(12) Uani 1 d . . .
H38 H 1.3040 1.0779 -0.0947 0.087 Uiso 1 calc R . .
C39 C 1.3511(4) 0.9942(3) -0.03164(18) 0.0735(12) Uani 1 d . . .
H39 H 1.4267 0.9727 -0.0485 0.088 Uiso 1 calc R . .
C40 C 1.3130(4) 0.9615(3) 0.02095(16) 0.0616(10) Uani 1 d . . .
H40 H 1.3626 0.9182 0.0392 0.074 Uiso 1 calc R . .
C41 C 0.6412(3) 0.6039(2) 0.24811(13) 0.0437(8) Uani 1 d . . .
C42 C 0.6880(3) 0.5434(2) 0.29033(13) 0.0461(8) Uani 1 d . . .
C43 C 0.7439(3) 0.4577(2) 0.27753(15) 0.0531(9) Uani 1 d . . .
H43 H 0.7724 0.4181 0.3052 0.064 Uiso 1 calc R . .
C44 C 0.7557(3) 0.4336(2) 0.22496(15) 0.0546(9) Uani 1 d . . .
C45 C 0.7076(3) 0.4962(2) 0.18371(14) 0.0542(9) Uani 1 d . . .
H45 H 0.7165 0.4790 0.1478 0.065 Uiso 1 calc R . .
C46 C 0.6505(3) 0.5784(2) 0.19263(13) 0.0470(8) Uani 1 d . . .
C47 C 0.5963(4) 0.6402(2) 0.14734(13) 0.0555(9) Uani 1 d . . .
C48 C 0.6129(5) 0.5978(3) 0.09184(15) 0.0748(12) Uani 1 d . . .
H48A H 0.5704 0.5418 0.0941 0.112 Uiso 1 calc R . .
H48B H 0.7007 0.5866 0.0821 0.112 Uiso 1 calc R . .
H48C H 0.5781 0.6385 0.0645 0.112 Uiso 1 calc R . .
C49 C 0.6631(5) 0.7303(3) 0.14190(17) 0.0763(13) Uani 1 d . . .
H49A H 0.6530 0.7585 0.1762 0.114 Uiso 1 calc R . .
H49B H 0.6273 0.7695 0.1141 0.114 Uiso 1 calc R . .
H49C H 0.7509 0.7193 0.1320 0.114 Uiso 1 calc R . .
C50 C 0.4550(4) 0.6582(3) 0.16099(17) 0.0731(12) Uani 1 d . . .
H50A H 0.4132 0.6019 0.1643 0.110 Uiso 1 calc R . .
H50B H 0.4213 0.6966 0.1323 0.110 Uiso 1 calc R . .
H50C H 0.4422 0.6874 0.1949 0.110 Uiso 1 calc R . .
C51 C 0.8140(4) 0.3424(3) 0.20804(16) 0.0636(10) Uani 1 d . . .
C52 C 0.9312(5) 0.3576(4) 0.1699(2) 0.1038(17) Uani 1 d . . .
H52A H 0.9672 0.3003 0.1591 0.156 Uiso 1 calc R . .
H52B H 0.9910 0.3883 0.1884 0.156 Uiso 1 calc R . .
H52C H 0.9093 0.3938 0.1379 0.156 Uiso 1 calc R . .
C53 C 0.7169(5) 0.2940(3) 0.1789(3) 0.110(2) Uani 1 d . . .
H53A H 0.7518 0.2364 0.1682 0.164 Uiso 1 calc R . .
H53B H 0.6949 0.3302 0.1470 0.164 Uiso 1 calc R . .
H53C H 0.6432 0.2850 0.2033 0.164 Uiso 1 calc R . .
C54 C 0.8526(5) 0.2822(3) 0.2569(2) 0.0994(17) Uani 1 d . . .
H54A H 0.8877 0.2257 0.2445 0.149 Uiso 1 calc R . .
H54B H 0.7803 0.2712 0.2818 0.149 Uiso 1 calc R . .
H54C H 0.9141 0.3117 0.2751 0.149 Uiso 1 calc R . .
C55 C 0.7101(4) 0.5226(2) 0.38668(14) 0.0525(9) Uani 1 d . . .
C56 C 0.8342(4) 0.5076(3) 0.39461(18) 0.0810(13) Uani 1 d . . .
H56 H 0.8947 0.5304 0.3686 0.097 Uiso 1 calc R . .
C57 C 0.8709(5) 0.4589(4) 0.4409(2) 0.0998(17) Uani 1 d . . .
H57 H 0.9557 0.4501 0.4466 0.120 Uiso 1 calc R . .
C58 C 0.7814(6) 0.4237(4) 0.47855(19) 0.0981(17) Uani 1 d . . .
H58 H 0.8057 0.3898 0.5094 0.118 Uiso 1 calc R . .
C59 C 0.6579(6) 0.4381(3) 0.47096(19) 0.0956(16) Uani 1 d . . .
H59 H 0.5978 0.4140 0.4966 0.115 Uiso 1 calc R . .
C60 C 0.6207(5) 0.4887(3) 0.42525(17) 0.0780(13) Uani 1 d . . .
H60 H 0.5358 0.4997 0.4206 0.094 Uiso 1 calc R . .
C61 C 0.6904(3) 0.8142(2) 0.40792(14) 0.0477(8) Uani 1 d . . .
C62 C 0.6358(3) 0.8784(2) 0.36891(13) 0.0437(8) Uani 1 d . . .
C63 C 0.6308(3) 0.9715(2) 0.37844(15) 0.0530(9) Uani 1 d . . .
H63 H 0.5937 1.0126 0.3538 0.064 Uiso 1 calc R . .
C64 C 0.6791(3) 1.0019(2) 0.42300(15) 0.0525(9) Uani 1 d . . .
C65 C 0.7381(3) 0.9373(3) 0.45905(15) 0.0561(9) Uani 1 d . . .
H65 H 0.7742 0.9590 0.4886 0.067 Uiso 1 calc R . .
C66 C 0.7461(3) 0.8457(3) 0.45376(14) 0.0520(9) Uani 1 d . . .
C67 C 0.8104(4) 0.7777(3) 0.49329(16) 0.0655(11) Uani 1 d . . .
C68 C 0.7193(5) 0.7057(3) 0.51696(17) 0.0825(13) Uani 1 d . . .
H68A H 0.6465 0.7346 0.5348 0.124 Uiso 1 calc R . .
H68B H 0.7600 0.6657 0.5430 0.124 Uiso 1 calc R . .
H68C H 0.6943 0.6716 0.4879 0.124 Uiso 1 calc R . .
C69 C 0.8573(6) 0.8257(3) 0.5413(2) 0.1068(19) Uani 1 d . . .
H69A H 0.7875 0.8550 0.5610 0.160 Uiso 1 calc R . .
H69B H 0.9164 0.8700 0.5273 0.160 Uiso 1 calc R . .
H69C H 0.8974 0.7819 0.5654 0.160 Uiso 1 calc R . .
C70 C 0.9230(4) 0.7313(3) 0.4620(2) 0.0918(15) Uani 1 d . . .
H70A H 0.8949 0.7033 0.4312 0.138 Uiso 1 calc R . .
H70B H 0.9609 0.6859 0.4859 0.138 Uiso 1 calc R . .
H70C H 0.9834 0.7755 0.4495 0.138 Uiso 1 calc R . .
C71 C 0.6737(4) 1.1020(3) 0.43544(17) 0.0660(11) Uani 1 d . . .
C72 C 0.6069(6) 1.1139(4) 0.4921(2) 0.116(2) Uani 1 d . . .
H72A H 0.6489 1.0765 0.5189 0.174 Uiso 1 calc R . .
H72B H 0.5214 1.0966 0.4922 0.174 Uiso 1 calc R . .
H72C H 0.6085 1.1762 0.5007 0.174 Uiso 1 calc R . .
C73 C 0.6035(7) 1.1604(3) 0.3948(2) 0.122(2) Uani 1 d . . .
H73A H 0.6039 1.2225 0.4038 0.183 Uiso 1 calc R . .
H73B H 0.5184 1.1417 0.3959 0.183 Uiso 1 calc R . .
H73C H 0.6433 1.1542 0.3587 0.183 Uiso 1 calc R . .
C74 C 0.8065(5) 1.1343(4) 0.4357(3) 0.144(3) Uani 1 d . . .
H74A H 0.8512 1.0972 0.4618 0.216 Uiso 1 calc R . .
H74B H 0.8036 1.1961 0.4456 0.216 Uiso 1 calc R . .
H74C H 0.8487 1.1301 0.3999 0.216 Uiso 1 calc R . .
C75 C 0.5525(3) 0.8885(2) 0.28000(13) 0.0450(8) Uani 1 d . . .
C76 C 0.4459(3) 0.8640(3) 0.25742(15) 0.0542(9) Uani 1 d . . .
H76 H 0.3995 0.8167 0.2740 0.065 Uiso 1 calc R . .
C77 C 0.4081(4) 0.9092(3) 0.21060(16) 0.0656(11) Uani 1 d . . .
H77 H 0.3355 0.8927 0.1959 0.079 Uiso 1 calc R . .
C78 C 0.4764(4) 0.9783(3) 0.18532(16) 0.0688(11) Uani 1 d . . .
H78 H 0.4497 1.0092 0.1539 0.083 Uiso 1 calc R . .
C79 C 0.5832(4) 1.0014(3) 0.20660(16) 0.0699(11) Uani 1 d . . .
H79 H 0.6302 1.0477 0.1892 0.084 Uiso 1 calc R . .
C80 C 0.6228(3) 0.9572(3) 0.25343(15) 0.0581(10) Uani 1 d . . .
H80 H 0.6965 0.9733 0.2674 0.070 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'
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'
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
O2 Fe1 O1 151.68(10) . . ?
O2 Fe1 N2 80.55(10) . . ?
O1 Fe1 N2 91.28(10) . . ?
O2 Fe1 N1 93.62(10) . . ?
O1 Fe1 N1 80.47(10) . . ?
N2 Fe1 N1 151.06(12) . . ?
O2 Fe1 Br1 101.76(7) . . ?
O1 Fe1 Br1 106.48(7) . . ?
N2 Fe1 Br1 102.25(8) . . ?
N1 Fe1 Br1 106.69(8) . . ?
O4 Fe2 O3 141.41(11) . . ?
O4 Fe2 N3 89.30(11) . . ?
O3 Fe2 N3 78.92(10) . . ?
O4 Fe2 N4 79.39(10) . . ?
O3 Fe2 N4 92.94(10) . . ?
N3 Fe2 N4 150.35(12) . . ?
O4 Fe2 Br2 108.04(8) . . ?
O3 Fe2 Br2 110.51(7) . . ?
N3 Fe2 Br2 105.74(8) . . ?
N4 Fe2 Br2 103.82(8) . . ?
C1 O1 Fe1 115.62(19) . . ?
C21 O2 Fe1 115.7(2) . . ?
C41 O3 Fe2 117.1(2) . . ?
C61 O4 Fe2 115.6(2) . . ?
C2 N1 C15 120.4(3) . . ?
C2 N1 Fe1 113.7(2) . . ?
C15 N1 Fe1 125.7(2) . . ?
C22 N2 C35 119.8(3) . . ?
C22 N2 Fe1 113.9(2) . . ?
C35 N2 Fe1 126.2(2) . . ?
C42 N3 C55 120.4(3) . . ?
C42 N3 Fe2 114.0(2) . . ?
C55 N3 Fe2 125.6(2) . . ?
C62 N4 C75 121.6(3) . . ?
C62 N4 Fe2 112.8(2) . . ?
C75 N4 Fe2 125.6(2) . . ?
O1 C1 C6 123.5(3) . . ?
O1 C1 C2 116.1(3) . . ?
C6 C1 C2 120.4(3) . . ?
N1 C2 C3 127.3(3) . . ?
N1 C2 C1 112.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C11 121.4(3) . . ?
C5 C4 C11 120.8(3) . . ?
C6 C5 C4 125.3(3) . . ?
C5 C6 C1 115.9(3) . . ?
C5 C6 C7 123.8(3) . . ?
C1 C6 C7 120.3(3) . . ?
C6 C7 C9 109.0(3) . . ?
C6 C7 C8 111.8(3) . . ?
C9 C7 C8 108.3(3) . . ?
C6 C7 C10 110.2(3) . . ?
C9 C7 C10 110.0(3) . . ?
C8 C7 C10 107.5(3) . . ?
C14 C11 C12 108.7(5) . . ?
C14 C11 C13 108.6(4) . . ?
C12 C11 C13 106.9(5) . . ?
C14 C11 C4 113.8(3) . . ?
C12 C11 C4 108.6(3) . . ?
C13 C11 C4 110.1(3) . . ?
C20 C15 C16 120.1(4) . . ?
C20 C15 N1 120.0(3) . . ?
C16 C15 N1 119.8(4) . . ?
C15 C16 C17 118.4(5) . . ?
C18 C17 C16 121.3(5) . . ?
C17 C18 C19 120.5(5) . . ?
C18 C19 C20 119.6(5) . . ?
C15 C20 C19 120.1(4) . . ?
O2 C21 C26 124.0(3) . . ?
O2 C21 C22 115.9(3) . . ?
C26 C21 C22 120.2(3) . . ?
N2 C22 C23 126.7(3) . . ?
N2 C22 C21 112.9(3) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 C31 121.8(3) . . ?
C25 C24 C31 119.6(3) . . ?
C26 C25 C24 125.3(3) . . ?
C25 C26 C21 115.8(3) . . ?
C25 C26 C27 123.5(3) . . ?
C21 C26 C27 120.7(3) . . ?
C28 C27 C30 109.9(3) . . ?
C28 C27 C26 109.6(3) . . ?
C30 C27 C26 109.8(3) . . ?
C28 C27 C29 108.5(3) . . ?
C30 C27 C29 108.0(3) . . ?
C26 C27 C29 111.0(3) . . ?
C34 C31 C32 113.1(6) . . ?
C34 C31 C24 112.0(4) . . ?
C32 C31 C24 113.1(4) . . ?
C34 C31 C33 109.3(6) . . ?
C32 C31 C33 101.4(6) . . ?
C24 C31 C33 107.1(4) . . ?
C40 C35 C36 119.4(3) . . ?
C40 C35 N2 121.1(3) . . ?
C36 C35 N2 119.5(3) . . ?
C37 C36 C35 119.9(4) . . ?
C38 C37 C36 120.8(4) . . ?
C37 C38 C39 119.3(4) . . ?
C38 C39 C40 120.8(4) . . ?
C35 C40 C39 119.7(4) . . ?
O3 C41 C46 123.4(3) . . ?
O3 C41 C42 116.5(3) . . ?
C46 C41 C42 120.1(3) . . ?
N3 C42 C43 126.1(3) . . ?
N3 C42 C41 113.4(3) . . ?
C43 C42 C41 120.4(3) . . ?
C44 C43 C42 120.0(3) . . ?
C43 C44 C45 117.9(3) . . ?
C43 C44 C51 123.1(3) . . ?
C45 C44 C51 119.0(3) . . ?
C46 C45 C44 125.8(3) . . ?
C45 C46 C41 115.8(3) . . ?
C45 C46 C47 123.3(3) . . ?
C41 C46 C47 121.0(3) . . ?
C46 C47 C48 111.9(3) . . ?
C46 C47 C49 109.8(3) . . ?
C48 C47 C49 108.0(3) . . ?
C46 C47 C50 109.8(3) . . ?
C48 C47 C50 107.8(3) . . ?
C49 C47 C50 109.5(3) . . ?
C52 C51 C54 107.5(4) . . ?
C52 C51 C44 109.7(4) . . ?
C54 C51 C44 112.2(3) . . ?
C52 C51 C53 110.2(4) . . ?
C54 C51 C53 108.9(4) . . ?
C44 C51 C53 108.4(3) . . ?
C56 C55 C60 119.6(4) . . ?
C56 C55 N3 121.9(3) . . ?
C60 C55 N3 118.5(4) . . ?
C55 C56 C57 120.5(4) . . ?
C58 C57 C56 119.5(5) . . ?
C59 C58 C57 120.3(4) . . ?
C58 C59 C60 120.3(5) . . ?
C55 C60 C59 119.7(4) . . ?
O4 C61 C66 122.9(3) . . ?
O4 C61 C62 117.2(3) . . ?
C66 C61 C62 119.8(3) . . ?
N4 C62 C63 128.0(3) . . ?
N4 C62 C61 112.4(3) . . ?
C63 C62 C61 119.6(3) . . ?
C64 C63 C62 121.0(3) . . ?
C63 C64 C65 117.9(3) . . ?
C63 C64 C71 122.8(3) . . ?
C65 C64 C71 119.3(3) . . ?
C66 C65 C64 125.3(3) . . ?
C65 C66 C61 116.2(3) . . ?
C65 C66 C67 124.2(3) . . ?
C61 C66 C67 119.7(3) . . ?
C68 C67 C66 110.8(3) . . ?
C68 C67 C70 109.1(4) . . ?
C66 C67 C70 108.8(3) . . ?
C68 C67 C69 108.2(4) . . ?
C66 C67 C69 110.9(3) . . ?
C70 C67 C69 109.0(4) . . ?
C73 C71 C74 109.5(5) . . ?
C73 C71 C72 107.6(4) . . ?
C74 C71 C72 108.2(5) . . ?
C73 C71 C64 112.5(3) . . ?
C74 C71 C64 109.2(4) . . ?
C72 C71 C64 109.7(4) . . ?
C76 C75 C80 118.8(3) . . ?
C76 C75 N4 118.6(3) . . ?
C80 C75 N4 122.5(3) . . ?
C77 C76 C75 120.2(4) . . ?
C78 C77 C76 120.7(4) . . ?
C79 C78 C77 119.4(4) . . ?
C78 C79 C80 120.9(4) . . ?
C79 C80 C75 120.0(4) . . ?
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 O2 1.925(2) . ?
Fe1 O1 1.926(2) . ?
Fe1 N2 1.975(3) . ?
Fe1 N1 1.981(3) . ?
Fe1 Br1 2.3565(7) . ?
Fe2 O4 1.947(2) . ?
Fe2 O3 1.952(2) . ?
Fe2 N3 2.041(3) . ?
Fe2 N4 2.043(3) . ?
Fe2 Br2 2.3658(7) . ?
O1 C1 1.299(4) . ?
O2 C21 1.295(4) . ?
O3 C41 1.288(4) . ?
O4 C61 1.289(4) . ?
N1 C2 1.344(4) . ?
N1 C15 1.422(4) . ?
N2 C22 1.340(4) . ?
N2 C35 1.426(4) . ?
N3 C42 1.332(4) . ?
N3 C55 1.428(4) . ?
N4 C62 1.346(4) . ?
N4 C75 1.419(4) . ?
C1 C6 1.423(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.365(4) . ?
C4 C5 1.428(4) . ?
C4 C11 1.527(4) . ?
C5 C6 1.371(4) . ?
C6 C7 1.525(4) . ?
C7 C9 1.530(5) . ?
C7 C8 1.532(5) . ?
C7 C10 1.536(5) . ?
C11 C14 1.496(6) . ?
C11 C12 1.512(6) . ?
C11 C13 1.512(6) . ?
C15 C20 1.380(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.392(6) . ?
C17 C18 1.351(8) . ?
C18 C19 1.361(8) . ?
C19 C20 1.384(6) . ?
C21 C26 1.428(4) . ?
C21 C22 1.433(4) . ?
C22 C23 1.414(4) . ?
C23 C24 1.359(5) . ?
C24 C25 1.425(5) . ?
C24 C31 1.524(5) . ?
C25 C26 1.365(5) . ?
C26 C27 1.533(5) . ?
C27 C28 1.532(5) . ?
C27 C30 1.532(5) . ?
C27 C29 1.534(5) . ?
C31 C34 1.411(7) . ?
C31 C32 1.495(8) . ?
C31 C33 1.537(8) . ?
C35 C40 1.372(5) . ?
C35 C36 1.383(5) . ?
C36 C37 1.376(5) . ?
C37 C38 1.365(6) . ?
C38 C39 1.366(6) . ?
C39 C40 1.387(5) . ?
C41 C46 1.431(5) . ?
C41 C42 1.432(4) . ?
C42 C43 1.423(5) . ?
C43 C44 1.356(5) . ?
C44 C45 1.440(5) . ?
C44 C51 1.531(5) . ?
C45 C46 1.361(5) . ?
C46 C47 1.528(5) . ?
C47 C48 1.530(5) . ?
C47 C49 1.535(5) . ?
C47 C50 1.537(6) . ?
C51 C52 1.520(6) . ?
C51 C54 1.521(6) . ?
C51 C53 1.532(6) . ?
C55 C56 1.363(6) . ?
C55 C60 1.379(5) . ?
C56 C57 1.382(6) . ?
C57 C58 1.373(7) . ?
C58 C59 1.354(7) . ?
C59 C60 1.384(6) . ?
C61 C66 1.426(5) . ?
C61 C62 1.445(4) . ?
C62 C63 1.410(5) . ?
C63 C64 1.356(5) . ?
C64 C65 1.423(5) . ?
C64 C71 1.532(5) . ?
C65 C66 1.370(5) . ?
C66 C67 1.533(5) . ?
C67 C68 1.532(6) . ?
C67 C70 1.536(6) . ?
C67 C69 1.541(6) . ?
C71 C73 1.503(6) . ?
C71 C74 1.518(7) . ?
C71 C72 1.529(6) . ?
C75 C76 1.378(5) . ?
C75 C80 1.390(5) . ?
C76 C77 1.373(5) . ?
C77 C78 1.371(6) . ?
C78 C79 1.358(6) . ?
C79 C80 1.373(5) . ?
