#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341404.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_4341404
loop_
_publ_author_name
'Abhervé, Alexandre'
'Clemente-León, Miguel'
'Coronado, Eugenio'
'Gómez-García, Carlos J'
'Verneret, Martin'
_publ_section_title
;
 One-Dimensional and Two-Dimensional Anilate-Based Magnets with Inserted
 Spin-Crossover Complexes.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141028153405005
_journal_paper_doi               10.1021/ic5016803
_journal_year                    2014
_chemical_formula_sum            'C47 H26 Br6 Cr Fe Mn N8 O14'
_chemical_formula_weight         1569.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.200(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1383(7)
_cell_length_b                   22.3075(10)
_cell_length_c                   23.4765(11)
_cell_measurement_reflns_used    4887
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4012
_cell_measurement_theta_min      2.8901
_cell_volume                     7208.6(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2088
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            117721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         2.892
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       prism
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.236
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         14751
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2493
_refine_ls_R_factor_gt           0.1505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1322P)²+209.0949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3565
_refine_ls_wR_factor_ref         0.4105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7113
_reflns_number_total             14751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5016803_si_004.cif
_cod_data_source_block           shelx
_cod_database_code               4341404
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2962(12) 0.9835(8) 0.2238(7) 0.047(4) Uani 1 1 d . . . . .
C2 C 0.2551(12) 0.9746(8) 0.2784(8) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.2132(12) 1.0214(7) 0.2988(7) 0.046(4) Uani 1 1 d . . . . .
C4 C 0.2055(11) 1.0777(7) 0.2718(7) 0.040(4) Uani 1 1 d . . . . .
C5 C 0.2443(15) 1.0877(9) 0.2155(8) 0.061(5) Uani 1 1 d . . . . .
C6 C 0.2925(13) 1.0388(9) 0.1951(8) 0.056(5) Uani 1 1 d . . . . .
C7 C -0.0198(13) 1.2383(8) 0.2185(7) 0.049(4) Uani 1 1 d . . . . .
C8 C 0.0286(12) 1.2726(7) 0.2760(6) 0.039(4) Uani 1 1 d . . . . .
C9 C -0.0289(14) 1.3131(8) 0.2988(7) 0.049(4) Uani 1 1 d . . . . .
C10 C 0.1254(14) 0.8186(8) 0.2227(8) 0.050(4) Uani 1 1 d . . . . .
C11 C 0.1746(13) 0.7841(8) 0.2773(8) 0.050(4) Uani 1 1 d . . . . .
C12 C -0.1168(13) 1.2464(8) 0.1959(7) 0.050(4) Uani 1 1 d . . . . .
C13 C 0.4651(16) 0.7919(9) 0.2236(8) 0.060(5) Uani 1 1 d . . . . .
C14 C 0.5095(16) 0.8301(7) 0.2778(7) 0.057(5) Uani 1 1 d . . . . .
C15 C 0.6097(15) 0.8241(9) 0.3004(7) 0.057(5) Uani 1 1 d . . . . .
C16 C 0.3317(13) 1.2807(8) 0.2213(7) 0.045(4) Uani 1 1 d . . . . .
C17 C 0.3788(15) 1.2444(7) 0.2767(7) 0.051(5) Uani 1 1 d . . . . .
C18 C 0.5196(12) 0.7518(8) 0.1985(7) 0.046(4) Uani 1 1 d . . . . .
C19 C 0.9716(16) 0.1702(12) 0.3711(10) 0.087(3) Uani 1 1 d . . . . .
C20 C 0.9475(16) 0.1385(12) 0.3205(10) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.9964 0.1173 0.3087 0.104 Uiso 1 1 calc R U . . .
C21 C 0.8482(15) 0.1354(12) 0.2831(10) 0.087(3) Uani 1 1 d . . . . .
H21 H 0.8310 0.1126 0.2492 0.104 Uiso 1 1 calc R U . . .
C22 C 0.7798(16) 0.1730(12) 0.3062(10) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.7160 0.1735 0.2844 0.104 Uiso 1 1 calc R U . . .
C23 C 0.7977(16) 0.2054(12) 0.3533(10) 0.087(3) Uani 1 1 d . . . . .
H23 H 0.7491 0.2274 0.3645 0.104 Uiso 1 1 calc R U . . .
C24 C 0.8999(16) 0.2059(13) 0.3888(11) 0.087(3) Uani 1 1 d . . . . .
C25 C 0.9275(19) 0.2422(10) 0.4413(15) 0.099(10) Uani 1 1 d . . . . .
H25 H 0.8798 0.2679 0.4485 0.118 Uiso 1 1 calc R U . . .
C26 C 1.010(2) 0.2829(13) 0.5281(13) 0.113(10) Uani 1 1 d . . . . .
H26A H 0.9630 0.2699 0.5501 0.136 Uiso 0.5 1 calc R U P A 1
H26B H 0.9936 0.3237 0.5149 0.136 Uiso 0.5 1 calc R U P A 1
H26C H 1.0321 0.3226 0.5205 0.136 Uiso 0.5 1 calc R U P B 2
H26D H 0.9464 0.2865 0.5373 0.136 Uiso 0.5 1 calc R U P B 2
C27A C 1.121(4) 0.281(3) 0.570(2) 0.093(16) Uiso 0.5 1 d . . P C 1
H27A H 1.1523 0.3190 0.5678 0.112 Uiso 0.5 1 calc R U P C 1
H27B H 1.1163 0.2756 0.6107 0.112 Uiso 0.5 1 calc R U P C 1
C28A C 1.281(3) 0.2772(15) 0.5661(14) 0.038(7) Uiso 0.5 1 d . . P C 1
H28A H 1.2936 0.2988 0.6029 0.046 Uiso 0.5 1 calc R U P C 1
H28B H 1.3328 0.2478 0.5688 0.046 Uiso 0.5 1 calc R U P C 1
C27B C 1.073(4) 0.257(2) 0.572(2) 0.074(12) Uiso 0.5 1 d . . P C 2
H27C H 1.0433 0.2201 0.5821 0.089 Uiso 0.5 1 calc R U P C 2
H27D H 1.0838 0.2829 0.6053 0.089 Uiso 0.5 1 calc R U P C 2
C28B C 1.222(4) 0.291(2) 0.567(2) 0.077(12) Uiso 0.5 1 d . . P C 2
H28C H 1.2625 0.2900 0.6061 0.093 Uiso 0.5 1 calc R U P C 2
H28D H 1.1735 0.3222 0.5668 0.093 Uiso 0.5 1 calc R U P C 2
C29 C 1.287(3) 0.3135(18) 0.5262(15) 0.167(17) Uani 1 1 d . . . . .
H29A H 1.3546 0.3246 0.5329 0.200 Uiso 0.5 1 calc R U P C 1
H29B H 1.2526 0.3492 0.5343 0.200 Uiso 0.5 1 calc R U P C 1
H29C H 1.2958 0.3563 0.5324 0.200 Uiso 0.5 1 calc R U P C 2
H29D H 1.3498 0.2949 0.5392 0.200 Uiso 0.5 1 calc R U P C 2
C30 C 1.255(2) 0.3036(13) 0.4640(10) 0.121(12) Uani 1 1 d . . . . .
H30A H 1.2068 0.3342 0.4495 0.145 Uiso 1 1 calc R U . . .
H30B H 1.3104 0.3126 0.4476 0.145 Uiso 1 1 calc R U . . .
C31 C 1.286(3) 0.2132(17) 0.4187(16) 0.160(17) Uani 1 1 d . . . . .
H31A H 1.2592 0.2029 0.3781 0.192 Uiso 1 1 calc R U . . .
H31B H 1.3434 0.2373 0.4201 0.192 Uiso 1 1 calc R U . . .
C32 C 1.315(2) 0.1604(12) 0.4492(16) 0.119(12) Uani 1 1 d . . . . .
H32A H 1.3745 0.1678 0.4780 0.143 Uiso 1 1 calc R U . . .
H32B H 1.3281 0.1306 0.4221 0.143 Uiso 1 1 calc R U . . .
C33 C 1.2546(14) 0.0817(11) 0.4965(9) 0.069(6) Uani 1 1 d . . . . .
H33 H 1.3075 0.0609 0.4891 0.083 Uiso 1 1 calc R U . . .
C34 C 1.1940(15) 0.0502(11) 0.5263(8) 0.069(6) Uani 1 1 d . . . . .
C35 C 1.2154(19) -0.0095(12) 0.5444(11) 0.092(7) Uani 1 1 d . . . . .
H35 H 1.2693 -0.0277 0.5353 0.110 Uiso 1 1 calc R U . . .
C36 C 1.162(2) -0.0411(14) 0.5738(11) 0.100(8) Uani 1 1 d . . . . .
H36 H 1.1818 -0.0796 0.5863 0.120 Uiso 1 1 calc R U . . .
C37 C 1.083(3) -0.0187(19) 0.5854(16) 0.19(2) Uani 1 1 d . . . . .
H37 H 1.0482 -0.0409 0.6073 0.226 Uiso 1 1 calc R U . . .
C38 C 1.051(2) 0.0357(14) 0.5661(15) 0.122(11) Uani 1 1 d . . . . .
H38 H 0.9910 0.0480 0.5712 0.147 Uiso 1 1 calc R U . . .
C39 C 1.1066(17) 0.0778(12) 0.5368(10) 0.078(6) Uani 1 1 d . . . . .
N1 N 1.0045(13) 0.2434(7) 0.4772(8) 0.068(5) Uani 1 1 d . . . . .
N2 N 1.1748(14) 0.2400(8) 0.5584(6) 0.073(5) Uani 1 1 d . . . . .
H2 H 1.1836 0.2105 0.5901 0.087 Uiso 1 1 calc R U . C 1
N3 N 1.2162(12) 0.2498(8) 0.4381(6) 0.062(4) Uani 1 1 d . . . . .
H3 H 1.1724 0.2627 0.4016 0.075 Uiso 1 1 calc R U . . .
N4 N 1.2441(11) 0.1362(8) 0.4786(7) 0.062(4) Uani 1 1 d . . . . .
O1 O 0.3368(9) 0.9369(6) 0.2071(5) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.2682(9) 0.9241(6) 0.2993(5) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.2343(9) 1.1375(6) 0.1932(5) 0.064(4) Uani 1 1 d . . . . .
O4 O 0.1654(10) 1.1245(6) 0.2869(5) 0.069(4) Uani 1 1 d . . . . .
O5 O 0.0359(9) 1.2063(5) 0.1974(5) 0.052(3) Uani 1 1 d . . . . .
O6 O 0.1191(9) 1.2619(5) 0.2952(5) 0.052(3) Uani 1 1 d . . . . .
O7 O 0.2625(10) 0.7942(6) 0.2958(6) 0.064(3) Uani 1 1 d . . . . .
O8 O 0.1776(9) 0.8530(5) 0.2024(6) 0.059(3) Uani 1 1 d . . . . .
O9 O 0.3761(10) 0.8027(6) 0.2033(6) 0.068(4) Uani 1 1 d . . . . .
O10 O 0.4537(11) 0.8623(6) 0.2967(5) 0.066(4) Uani 1 1 d . . . . .
O11 O 0.2435(10) 1.2720(5) 0.2010(5) 0.062(3) Uani 1 1 d . . . . .
O12 O 0.3248(10) 1.2102(5) 0.2941(5) 0.060(3) Uani 1 1 d . . . . .
O13 O 1.0614(8) 0.1682(6) 0.3985(5) 0.059(3) Uani 1 1 d . . . . .
O14 O 1.0797(12) 0.1296(7) 0.5217(7) 0.084(5) Uani 1 1 d . . . . .
Cr1 Cr 0.1813(2) 1.20367(12) 0.24351(12) 0.0489(7) Uani 0.5 1 d . . P D 1
Mn1 Mn 0.1813(2) 1.20367(12) 0.24351(12) 0.0489(7) Uani 0.5 1 d . . P D 2
Cr2 Cr 0.3153(2) 0.86064(13) 0.25081(13) 0.0586(8) Uani 0.5 1 d . . P E 3
Mn2 Mn 0.3153(2) 0.86064(13) 0.25081(13) 0.0586(8) Uani 0.5 1 d . . P E 4
Fe Fe 1.12599(18) 0.19171(12) 0.47731(10) 0.0518(7) Uani 1 1 d . . . . .
Br1 Br 0.34468(19) 1.04860(12) 0.12959(10) 0.0865(8) Uani 1 1 d . . . . .
Br2 Br 0.16164(18) 1.01236(9) 0.36588(9) 0.0737(7) Uani 1 1 d . . . . .
Br3 Br -0.17820(16) 1.20296(10) 0.12779(9) 0.0717(6) Uani 1 1 d . . . . .
Br4 Br 0.03473(16) 1.35922(9) 0.36578(8) 0.0650(6) Uani 1 1 d . . . . .
Br5 Br 0.6694(2) 0.87334(10) 0.36427(9) 0.0851(8) Uani 1 1 d . . . . .
Br6 Br 0.46413(15) 0.70607(12) 0.13412(11) 0.0860(8) Uani 1 1 d . . . . .
N1A N 0.031(3) 0.3631(17) 0.1746(16) 0.087(11) Uiso 0.5 1 d D . P . .
N2A N 0.985(3) 0.0269(16) 0.1919(14) 0.081(10) Uiso 0.5 1 d D . P . .
N3A N 0.753(3) 0.1343(18) 0.9951(17) 0.088(11) Uiso 0.5 1 d D . P . .
N4A N 0.651(5) 0.035(3) 0.214(3) 0.17(2) Uiso 0.5 1 d D . P . .
N5A N 0.465(5) 0.614(3) 0.424(3) 0.21(3) Uiso 0.5 1 d D . P . .
N6A N 0.116(3) 0.4539(17) 0.4804(16) 0.081(10) Uiso 0.5 1 d D . P . .
N7A N 0.684(3) 0.164(2) 0.485(2) 0.134(18) Uiso 0.5 1 d D . P . .
N8A N 0.293(3) 0.3790(19) 0.3195(18) 0.093(12) Uiso 0.5 1 d D . P . .
C1A C 0.163(3) 0.424(2) 0.2378(19) 0.086(14) Uiso 0.5 1 d D . P . .
C2A C 0.084(3) 0.399(2) 0.201(2) 0.102(16) Uiso 0.5 1 d D . P . .
C3A C 1.026(3) 0.0717(16) 0.1031(14) 0.057(9) Uiso 0.5 1 d D . P . .
C4A C 1.001(5) 0.052(3) 0.152(2) 0.14(2) Uiso 0.5 1 d D . P . .
C5A C 0.852(4) 0.073(3) 0.940(2) 0.115(19) Uiso 0.5 1 d D . P . .
C6A C 0.798(4) 0.105(3) 0.971(3) 0.13(2) Uiso 0.5 1 d D . P . .
C7A C 0.562(5) 0.041(3) 0.295(3) 0.14(2) Uiso 0.5 1 d D . P . .
C8A C 0.611(4) 0.031(3) 0.252(3) 0.112(18) Uiso 0.5 1 d D . P . .
C9A C 0.455(3) 0.6859(19) 0.3422(18) 0.066(11) Uiso 0.5 1 d D . P . .
C10A C 0.441(5) 0.645(4) 0.383(3) 0.19(4) Uiso 0.5 1 d D . P . .
C11A C 0.275(5) 0.470(6) 0.454(5) 0.28(6) Uiso 0.5 1 d D . P . .
C12A C 0.181(4) 0.462(3) 0.459(2) 0.14(2) Uiso 0.5 1 d D . P . .
C13A C 0.845(3) 0.1452(19) 0.5523(17) 0.069(11) Uiso 0.5 1 d D . P . .
C14A C 0.759(3) 0.160(2) 0.516(2) 0.087(14) Uiso 0.5 1 d D . P . .
C15A C 0.463(6) 0.384(9) 0.380(7) 0.42(11) Uiso 0.5 1 d D . P . .
C16A C 0.372(3) 0.378(2) 0.345(2) 0.081(13) Uiso 0.5 1 d D . P . .
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 C1 C6 122.2(14) . .
O1 C1 C2 115.4(14) . .
C6 C1 C2 122.3(16) . .
O2 C2 C3 127.6(16) . .
O2 C2 C1 113.7(15) . .
C3 C2 C1 118.7(16) . .
C2 C3 C4 122.1(15) . .
C2 C3 Br2 120.0(12) . .
C4 C3 Br2 118.0(12) . .
O4 C4 C3 127.0(14) . .
O4 C4 C5 112.5(15) . .
C3 C4 C5 120.5(15) . .
O3 C5 C6 124.7(18) . .
O3 C5 C4 117.7(19) . .
C6 C5 C4 117.6(16) . .
C1 C6 C5 118.7(16) . .
C1 C6 Br1 121.4(14) . .
C5 C6 Br1 119.8(14) . .
O5 C7 C12 126.2(16) . .
O5 C7 C8 115.5(15) . .
C12 C7 C8 118.2(16) . .
O6 C8 C9 127.5(14) . .
O6 C8 C7 114.6(15) . .
C9 C8 C7 117.8(15) . .
C10 C9 C8 122.8(16) 2 .
C10 C9 Br4 120.1(14) 2 .
C8 C9 Br4 117.0(13) . .
O8 C10 C9 123.8(18) . 2_545
O8 C10 C11 116.2(17) . .
C9 C10 C11 119.9(17) 2_545 .
O7 C11 C12 125.8(16) . 2_545
O7 C11 C10 115.7(16) . .
C12 C11 C10 118.4(16) 2_545 .
C7 C12 C11 122.4(16) . 2
C7 C12 Br3 119.0(14) . .
C11 C12 Br3 118.5(13) 2 .
O9 C13 C18 124.2(17) . .
O9 C13 C14 112.9(17) . .
C18 C13 C14 122.9(19) . .
O10 C14 C15 126.8(17) . .
O10 C14 C13 116.7(19) . .
C15 C14 C13 116.5(16) . .
C14 C15 C16 122.9(15) . 2_645
C14 C15 Br5 118.3(13) . .
C16 C15 Br5 118.8(14) 2_645 .
O11 C16 C15 125.1(16) . 2_655
O11 C16 C17 116.2(16) . .
C15 C16 C17 118.5(16) 2_655 .
O12 C17 C18 125.8(15) . 2_655
O12 C17 C16 115.4(17) . .
C18 C17 C16 118.8(15) 2_655 .
C13 C18 C17 120.1(16) . 2_645
C13 C18 Br6 121.9(14) . .
C17 C18 Br6 118.0(12) 2_645 .
O13 C19 C20 116(2) . .
O13 C19 C24 124(3) . .
C20 C19 C24 120(2) . .
C19 C20 C21 124(2) . .
C22 C21 C20 112(2) . .
C23 C22 C21 128(2) . .
C22 C23 C24 117(3) . .
C25 C24 C19 119(2) . .
C25 C24 C23 121(3) . .
C19 C24 C23 120(3) . .
N1 C25 C24 129(2) . .
C27B C26 N1 105(3) . .
N1 C26 C27A 109(2) . .
N2 C27A C26 115(4) . .
C29 C28A N2 116(3) . .
C26 C27B N2 116(3) . .
N2 C28B C29 123(4) . .
C28A C29 C30 127(3) . .
C30 C29 C28B 119(3) . .
N3 C30 C29 125(3) . .
C32 C31 N3 117(2) . .
C31 C32 N4 114(2) . .
N4 C33 C34 127(2) . .
C33 C34 C35 120(2) . .
C33 C34 C39 121(2) . .
C35 C34 C39 119(2) . .
C36 C35 C34 123(3) . .
C37 C36 C35 121(3) . .
C36 C37 C38 121(3) . .
C37 C38 C39 124(3) . .
O14 C39 C38 124(2) . .
O14 C39 C34 124(2) . .
C38 C39 C34 112(2) . .
C25 N1 C26 116(2) . .
C25 N1 Fe 127.0(18) . .
C26 N1 Fe 116.5(16) . .
C28B N2 C27B 103(3) . .
C27A N2 C28A 101(3) . .
C27A N2 Fe 118(3) . .
C28B N2 Fe 128(2) . .
C27B N2 Fe 100(2) . .
C28A N2 Fe 115.9(14) . .
C30 N3 C31 113(3) . .
C30 N3 Fe 122.6(14) . .
C31 N3 Fe 108.0(17) . .
C33 N4 C32 118(2) . .
C33 N4 Fe 127.1(14) . .
C32 N4 Fe 114.4(16) . .
C1 O1 Cr2 112.9(10) . .
C2 O2 Cr2 117.2(11) . .
C5 O3 Cr1 114.4(13) . .
C4 O4 Cr1 117.1(10) . .
C7 O5 Cr1 116.4(11) . .
C8 O6 Cr1 115.5(10) . .
C11 O7 Cr2 113.7(11) . .
C10 O8 Cr2 114.8(12) . .
C13 O9 Cr2 115.3(12) . .
C14 O10 Cr2 115.2(12) . .
C16 O11 Cr1 114.8(11) . .
C17 O12 Cr1 116.9(11) . .
C19 O13 Fe 131.6(15) . .
C39 O14 Fe 134.4(14) . .
O4 Cr1 O5 94.2(5) . .
O4 Cr1 O11 160.9(6) . .
O5 Cr1 O11 101.6(5) . .
O4 Cr1 O6 97.8(5) . .
O5 Cr1 O6 77.9(5) . .
O11 Cr1 O6 95.8(5) . .
O4 Cr1 O12 88.8(5) . .
O5 Cr1 O12 173.7(5) . .
O11 Cr1 O12 76.5(5) . .
O6 Cr1 O12 96.2(5) . .
O4 Cr1 O3 76.9(5) . .
O5 Cr1 O3 99.3(5) . .
O11 Cr1 O3 90.0(5) . .
O6 Cr1 O3 173.9(5) . .
O12 Cr1 O3 86.8(5) . .
O10 Cr2 O8 175.8(5) . .
O10 Cr2 O9 79.8(5) . .
O8 Cr2 O9 96.4(6) . .
O10 Cr2 O2 95.2(5) . .
O8 Cr2 O2 88.7(5) . .
O9 Cr2 O2 173.6(6) . .
O10 Cr2 O1 90.9(5) . .
O8 Cr2 O1 91.3(5) . .
O9 Cr2 O1 97.1(5) . .
O2 Cr2 O1 78.8(5) . .
O10 Cr2 O7 99.3(5) . .
O8 Cr2 O7 79.2(5) . .
O9 Cr2 O7 94.1(5) . .
O2 Cr2 O7 90.6(5) . .
O1 Cr2 O7 166.0(5) . .
O14 Fe O13 100.2(6) . .
O14 Fe N1 91.0(6) . .
O13 Fe N1 86.5(7) . .
O14 Fe N4 86.3(7) . .
O13 Fe N4 93.2(6) . .
N1 Fe N4 177.1(7) . .
O14 Fe N2 87.8(7) . .
O13 Fe N2 164.2(6) . .
N1 Fe N2 79.7(7) . .
N4 Fe N2 101.0(6) . .
O14 Fe N3 164.1(7) . .
O13 Fe N3 87.2(6) . .
N1 Fe N3 103.6(6) . .
N4 Fe N3 79.2(7) . .
N2 Fe N3 88.6(7) . .
N1A C2A C1A 161(5) . .
N2A C4A C3A 170(7) . .
N3A C6A C5A 176(7) . .
N4A C8A C7A 165(7) . .
N5A C10A C9A 156(6) . .
N6A C12A C11A 160(7) . .
N7A C14A C13A 169(6) . .
N8A C16A C15A 172(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.29(2) .
C1 C6 1.40(2) .
C1 C2 1.54(2) .
C2 O2 1.22(2) .
C2 C3 1.34(2) .
C3 C4 1.40(2) .
C3 Br2 1.891(16) .
C4 O4 1.276(19) .
C4 C5 1.56(2) .
C5 O3 1.22(2) .
C5 C6 1.43(3) .
C6 Br1 1.864(18) .
C7 O5 1.25(2) .
C7 C12 1.36(2) .
C7 C8 1.57(2) .
C8 O6 1.278(19) .
C8 C9 1.40(2) .
C9 C10 1.35(2) 2
C9 Br4 1.922(16) .
C10 O8 1.23(2) .
C10 C9 1.35(2) 2_545
C10 C11 1.52(2) .
C11 O7 1.24(2) .
C11 C12 1.42(2) 2_545
C12 C11 1.42(2) 2
C12 Br3 1.901(16) .
C13 O9 1.26(2) .
C13 C18 1.39(3) .
C13 C14 1.54(2) .
C14 O10 1.22(2) .
C14 C15 1.40(3) .
C15 C16 1.44(2) 2_645
C15 Br5 1.894(17) .
C16 O11 1.24(2) .
C16 C15 1.44(2) 2_655
C16 C17 1.55(2) .
C17 O12 1.22(2) .
C17 C18 1.43(3) 2_655
C18 C17 1.43(3) 2_645
C18 Br6 1.844(16) .
C19 O13 1.29(2) .
C19 C20 1.36(3) .
C19 C24 1.42(4) .
C20 C21 1.48(3) .
C21 C22 1.47(3) .
C22 C23 1.30(3) .
C23 C24 1.50(3) .
C24 C25 1.45(4) .
C25 N1 1.22(3) .
C26 C27B 1.33(5) .
C26 N1 1.47(3) .
C26 C27A 1.66(6) .
C27A N2 1.26(5) .
C28A C29 1.25(4) .
C28A N2 1.69(4) .
C27B N2 1.59(5) .
C28B N2 1.31(5) .
C28B C29 1.55(5) .
C29 C30 1.44(4) .
C30 N3 1.40(3) .
C31 C32 1.39(4) .
C31 N3 1.43(3) .
C32 N4 1.44(3) .
C33 N4 1.28(3) .
C33 C34 1.41(3) .
C34 C35 1.41(3) .
C34 C39 1.45(3) .
C35 C36 1.33(3) .
C36 C37 1.31(4) .
C37 C38 1.34(4) .
C38 C39 1.49(3) .
C39 O14 1.24(3) .
N1 Fe 2.068(14) .
N2 Fe 2.159(16) .
N3 Fe 2.165(15) .
N4 Fe 2.073(18) .
O1 Cr2 2.045(13) .
O2 Cr2 2.022(13) .
O3 Cr1 2.130(15) .
O4 Cr1 2.076(13) .
O5 Cr1 2.094(12) .
O6 Cr1 2.102(12) .
O7 Cr2 2.057(14) .
O8 Cr2 2.025(13) .
O9 Cr2 2.023(13) .
O10 Cr2 2.008(15) .
O11 Cr1 2.120(13) .
O12 Cr1 2.109(13) .
O13 Fe 1.940(12) .
O14 Fe 1.936(14) .
N1A C2A 1.167(17) .
N2A C4A 1.153(17) .
N3A C6A 1.148(16) .
N4A C8A 1.162(18) .
N5A C10A 1.177(19) .
N6A C12A 1.160(19) .
N7A C14A 1.146(17) .
N8A C16A 1.145(17) .
C1A C2A 1.364(17) .
C3A C4A 1.355(17) .
C5A C6A 1.363(17) .
C7A C8A 1.357(18) .
C9A C10A 1.365(19) .
C11A C12A 1.370(19) .
C13A C14A 1.356(17) .
C15A C16A 1.359(17) .
