#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:01:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179947 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/42/7024231.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_7024231
loop_
_publ_author_name
'Ross, Tamsyn M.'
'Neville, Suzanne M.'
'Innes, David S.'
'Turner, David R.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
_publ_section_title
;
 Spin crossover in iron(III) Schiff-base 1-D chain complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              149
_journal_page_last               159
_journal_paper_doi               10.1039/b913234a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H26 Fe N4 O2, C24 H20 B, 2(C H4 O)'
_chemical_formula_sum            'C54 H54 B Fe N4 O4'
_chemical_formula_weight         889.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7528(5)
_cell_length_b                   14.7010(7)
_cell_length_c                   22.6381(11)
_cell_measurement_reflns_used    211
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.146
_cell_measurement_theta_min      2.771
_cell_volume                     4546.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36860
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.877804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.2241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                5943
_reflns_number_total             7250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913234a.txt
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7024231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.69200(4) 0.45683(4) 0.79263(3) 0.01695(16) Uani 1 1 d .
N3 N 0.5344(3) 0.4604(2) 0.80064(15) 0.0211(8) Uani 1 1 d .
N4 N -0.1503(3) 0.4556(2) 0.78333(15) 0.0208(8) Uani 1 1 d .
O1 O 0.7056(2) 0.56519(19) 0.84003(12) 0.0200(7) Uani 1 1 d .
N2 N 0.7296(2) 0.3819(2) 0.87142(15) 0.0176(8) Uani 1 1 d .
C48 C 0.3900(3) 0.4514(3) 0.59280(18) 0.0197(10) Uani 1 1 d .
H48 H 0.4451 0.4157 0.5899 0.024 Uiso 1 1 calc R
C16 C 0.6622(3) 0.4510(3) 0.66166(18) 0.0177(9) Uani 1 1 d .
C49 C 0.4025(3) 0.5436(3) 0.60300(18) 0.0228(10) Uani 1 1 d .
H49 H 0.4651 0.5683 0.6070 0.027 Uiso 1 1 calc R
C18 C 0.3695(3) 0.4716(3) 0.75316(19) 0.0241(10) Uani 1 1 d .
H18 H 0.3274 0.4720 0.7179 0.029 Uiso 1 1 calc R
O2 O 0.6708(2) 0.49556(19) 0.71277(12) 0.0189(7) Uani 1 1 d .
C52 C 0.2184(3) 0.4681(3) 0.59233(19) 0.0244(10) Uani 1 1 d .
H52 H 0.1556 0.4437 0.5898 0.029 Uiso 1 1 calc R
C50 C 0.3227(4) 0.5995(3) 0.60739(19) 0.0263(11) Uani 1 1 d .
H50 H 0.3311 0.6615 0.6141 0.032 Uiso 1 1 calc R
C17 C 0.4683(3) 0.4601(3) 0.7519(2) 0.0250(11) Uani 1 1 d .
H17 H 0.4910 0.4515 0.7151 0.030 Uiso 1 1 calc R
C19 C 0.3327(3) 0.4827(3) 0.80735(19) 0.0208(10) Uani 1 1 d .
C21 C 0.4986(3) 0.4718(3) 0.85308(19) 0.0234(10) Uani 1 1 d .
H21 H 0.5423 0.4724 0.8876 0.028 Uiso 1 1 calc R
C8 C 0.7455(3) 0.2854(3) 0.86011(19) 0.0221(10) Uani 1 1 d .
H8A H 0.7400 0.2501 0.8958 0.026 Uiso 1 1 calc R
H8B H 0.8104 0.2762 0.8483 0.026 Uiso 1 1 calc R
C47 C 0.2977(3) 0.4092(3) 0.58657(18) 0.0183(10) Uani 1 1 d .
C51 C 0.2302(4) 0.5614(3) 0.6017(2) 0.0269(11) Uani 1 1 d .
H51 H 0.1758 0.5981 0.6041 0.032 Uiso 1 1 calc R
C9 C 0.6677(3) 0.2557(3) 0.81035(19) 0.0236(10) Uani 1 1 d .
H9A H 0.6832 0.1959 0.7959 0.028 Uiso 1 1 calc R
H9B H 0.6041 0.2529 0.8249 0.028 Uiso 1 1 calc R
N1 N 0.6665(3) 0.3226(2) 0.76272(15) 0.0196(8) Uani 1 1 d .
C14 C 0.6577(3) 0.4577(3) 0.5547(2) 0.0254(11) Uani 1 1 d .
H14 H 0.6634 0.4914 0.5205 0.030 Uiso 1 1 calc R
C7 C 0.7454(3) 0.4132(3) 0.92398(19) 0.0207(10) Uani 1 1 d .
H7 H 0.7663 0.3723 0.9542 0.025 Uiso 1 1 calc R
C5 C 0.7439(3) 0.5292(3) 1.0015(2) 0.0250(11) Uani 1 1 d .
H5 H 0.7607 0.4836 1.0293 0.030 Uiso 1 1 calc R
C46 C 0.2064(4) 0.2519(3) 0.6794(2) 0.0296(11) Uani 1 1 d .
H46 H 0.1442 0.2593 0.6591 0.036 Uiso 1 1 calc R
C41 C 0.2881(3) 0.2634(3) 0.64903(19) 0.0212(10) Uani 1 1 d .
C15 C 0.6680(3) 0.5006(3) 0.60875(19) 0.0229(10) Uani 1 1 d .
H15 H 0.6791 0.5630 0.6106 0.027 Uiso 1 1 calc R
C42 C 0.3784(4) 0.2528(3) 0.6826(2) 0.0294(11) Uani 1 1 d .
H42 H 0.4345 0.2608 0.6639 0.035 Uiso 1 1 calc R
C43 C 0.3894(4) 0.2309(3) 0.7425(2) 0.0340(12) Uani 1 1 d .
H43 H 0.4515 0.2239 0.7630 0.041 Uiso 1 1 calc R
C6 C 0.7335(3) 0.5080(3) 0.94072(19) 0.0202(10) Uani 1 1 d .
C10 C 0.6495(3) 0.2969(3) 0.70794(19) 0.0205(10) Uani 1 1 d .
H10 H 0.6374 0.2354 0.7007 0.025 Uiso 1 1 calc R
C23 C 0.1558(3) 0.4738(3) 0.7589(2) 0.0254(11) Uani 1 1 d .
H23A H 0.1634 0.5186 0.7283 0.030 Uiso 1 1 calc R
H23B H 0.1746 0.4153 0.7439 0.030 Uiso 1 1 calc R
C40 C 0.3990(3) 0.2887(3) 0.4928(2) 0.0232(10) Uani 1 1 d .
H40 H 0.3781 0.3468 0.4811 0.028 Uiso 1 1 calc R
C12 C 0.6348(3) 0.3157(3) 0.60077(19) 0.0226(10) Uani 1 1 d .
H12 H 0.6232 0.2535 0.5978 0.027 Uiso 1 1 calc R
C11 C 0.6477(3) 0.3562(3) 0.65730(19) 0.0196(10) Uani 1 1 d .
C35 C 0.3662(3) 0.2508(3) 0.54395(18) 0.0181(10) Uani 1 1 d .
C20 C 0.4015(3) 0.4826(3) 0.8580(2) 0.0236(11) Uani 1 1 d .
H20 H 0.3806 0.4901 0.8953 0.028 Uiso 1 1 calc R
C22 C 0.2264(3) 0.4973(3) 0.8135(2) 0.0267(11) Uani 1 1 d .
H22A H 0.2170 0.5606 0.8233 0.032 Uiso 1 1 calc R
H22B H 0.2095 0.4610 0.8466 0.032 Uiso 1 1 calc R
C29 C 0.1796(3) 0.2752(3) 0.53794(19) 0.0191(10) Uani 1 1 d .
C45 C 0.2166(4) 0.2293(3) 0.7397(2) 0.0350(13) Uani 1 1 d .
H45 H 0.1609 0.2208 0.7588 0.042 Uiso 1 1 calc R
C34 C 0.1299(3) 0.1919(3) 0.5438(2) 0.0263(11) Uani 1 1 d .
H34 H 0.1518 0.1532 0.5750 0.032 Uiso 1 1 calc R
C13 C 0.6389(3) 0.3654(3) 0.5499(2) 0.0243(10) Uani 1 1 d .
H13 H 0.6293 0.3376 0.5128 0.029 Uiso 1 1 calc R
C36 C 0.4016(3) 0.1639(3) 0.5583(2) 0.0232(10) Uani 1 1 d .
H36 H 0.3813 0.1352 0.5914 0.028 Uiso 1 1 calc R
C1 C 0.7111(3) 0.5790(3) 0.89841(19) 0.0191(10) Uani 1 1 d .
C26 C 0.0497(3) 0.4694(3) 0.7680(2) 0.0232(10) Uani 1 1 d .
C2 C 0.6939(3) 0.6665(3) 0.9194(2) 0.0248(11) Uani 1 1 d .
H2 H 0.6754 0.7130 0.8926 0.030 Uiso 1 1 calc R
C4 C 0.7297(3) 0.6165(3) 1.0208(2) 0.0265(11) Uani 1 1 d .
H4 H 0.7373 0.6299 1.0612 0.032 Uiso 1 1 calc R
C3 C 0.7043(3) 0.6839(3) 0.9796(2) 0.0295(11) Uani 1 1 d .
H3 H 0.6939 0.7426 0.9928 0.035 Uiso 1 1 calc R
C24 C -0.1146(3) 0.4237(3) 0.7344(2) 0.0289(11) Uani 1 1 d .
H24 H -0.1580 0.3975 0.7047 0.035 Uiso 1 1 calc R
C25 C -0.0173(3) 0.4280(3) 0.7262(2) 0.0295(12) Uani 1 1 d .
H25 H 0.0038 0.4027 0.6922 0.035 Uiso 1 1 calc R
C38 C 0.4951(3) 0.1579(3) 0.4756(2) 0.0275(11) Uani 1 1 d .
H38 H 0.5377 0.1275 0.4533 0.033 Uiso 1 1 calc R
C37 C 0.4657(3) 0.1177(3) 0.5256(2) 0.0283(11) Uani 1 1 d .
H37 H 0.4886 0.0602 0.5374 0.034 Uiso 1 1 calc R
C32 C 0.0155(4) 0.2218(3) 0.4581(2) 0.0338(12) Uani 1 1 d .
H32 H -0.0385 0.2045 0.4319 0.041 Uiso 1 1 calc R
C39 C 0.4615(3) 0.2427(3) 0.4589(2) 0.0251(11) Uani 1 1 d .
H39 H 0.4805 0.2697 0.4249 0.030 Uiso 1 1 calc R
C31 C 0.0619(3) 0.3036(3) 0.4505(2) 0.0297(12) Uani 1 1 d .
H31 H 0.0389 0.3417 0.4192 0.036 Uiso 1 1 calc R
C27 C 0.0132(4) 0.5007(4) 0.8187(2) 0.0402(14) Uani 1 1 d .
H27 H 0.0551 0.5270 0.8491 0.048 Uiso 1 1 calc R
C44 C 0.3076(4) 0.2195(3) 0.7714(2) 0.0342(13) Uani 1 1 d .
H44 H 0.3136 0.2054 0.8117 0.041 Uiso 1 1 calc R
C33 C 0.0500(3) 0.1663(3) 0.5046(2) 0.0319(12) Uani 1 1 d .
H33 H 0.0193 0.1109 0.5097 0.038 Uiso 1 1 calc R
C30 C 0.1430(3) 0.3293(3) 0.4897(2) 0.0260(11) Uani 1 1 d .
H30 H 0.1738 0.3843 0.4835 0.031 Uiso 1 1 calc R
C28 C -0.0858(4) 0.4930(4) 0.8241(2) 0.0390(14) Uani 1 1 d .
H28 H -0.1083 0.5153 0.8585 0.047 Uiso 1 1 calc R
B1 B 0.2825(4) 0.3001(3) 0.5795(2) 0.0207(11) Uani 1 1 d .
O3 O -0.0354(3) 0.3480(2) 0.59062(15) 0.0412(9) Uani 1 1 d .
H3A H -0.0115 0.3138 0.5675 0.050(19) Uiso 1 1 calc R
O4 O 0.6478(3) 0.7105(2) 0.76178(18) 0.0496(10) Uani 1 1 d .
H4A H 0.6619 0.6781 0.7910 1.9(9) Uiso 1 1 calc R
C53 C -0.0744(4) 0.4250(4) 0.5597(2) 0.0460(15) Uani 1 1 d .
H53A H -0.1235 0.4521 0.5810 0.069 Uiso 1 1 calc R
H53B H -0.1033 0.4074 0.5207 0.069 Uiso 1 1 calc R
H53C H -0.0231 0.4683 0.5561 0.069 Uiso 1 1 calc R
C54 C 0.5513(4) 0.6937(4) 0.7381(3) 0.0615(19) Uani 1 1 d .
H54A H 0.5151 0.6710 0.7688 0.092 Uiso 1 1 calc R
H54B H 0.5505 0.6494 0.7069 0.092 Uiso 1 1 calc R
H54C H 0.5220 0.7491 0.7224 0.092 Uiso 1 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'
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'
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'
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_3
O2 Fe1 O1 106.26(12) .
O2 Fe1 N1 88.45(13) .
O1 Fe1 N1 164.10(13) .
O2 Fe1 N2 164.61(13) .
O1 Fe1 N2 87.81(13) .
N1 Fe1 N2 78.33(13) .
O2 Fe1 N3 91.51(13) .
O1 Fe1 N3 88.18(13) .
N1 Fe1 N3 85.38(14) .
N2 Fe1 N3 95.20(13) .
O2 Fe1 N4 87.51(13) 1_655
O1 Fe1 N4 91.49(13) 1_655
N1 Fe1 N4 95.23(13) 1_655
N2 Fe1 N4 85.90(13) 1_655
N3 Fe1 N4 178.84(14) 1_655
C17 N3 C21 116.2(4) .
C17 N3 Fe1 120.8(3) .
C21 N3 Fe1 122.7(3) .
C28 N4 C24 116.1(4) .
C28 N4 Fe1 121.2(3) 1_455
C24 N4 Fe1 122.5(3) 1_455
C1 O1 Fe1 132.3(3) .
C7 N2 C8 120.1(4) .
C7 N2 Fe1 127.0(3) .
C8 N2 Fe1 112.7(3) .
C49 C48 C47 122.9(4) .
C49 C48 H48 118.6 .
C47 C48 H48 118.6 .
O2 C16 C11 123.3(4) .
O2 C16 C15 118.6(4) .
C11 C16 C15 118.1(4) .
C48 C49 C50 120.7(4) .
C48 C49 H49 119.7 .
C50 C49 H49 119.7 .
C17 C18 C19 119.6(4) .
C17 C18 H18 120.2 .
C19 C18 H18 120.2 .
C16 O2 Fe1 132.6(3) .
C51 C52 C47 122.6(4) .
C51 C52 H52 118.7 .
C47 C52 H52 118.7 .
C51 C50 C49 118.8(4) .
C51 C50 H50 120.6 .
C49 C50 H50 120.6 .
N3 C17 C18 124.0(4) .
N3 C17 H17 118.0 .
C18 C17 H17 118.0 .
C18 C19 C20 116.3(4) .
C18 C19 C22 123.8(4) .
C20 C19 C22 119.9(4) .
N3 C21 C20 123.2(4) .
N3 C21 H21 118.4 .
C20 C21 H21 118.4 .
N2 C8 C9 107.5(3) .
N2 C8 H8A 110.2 .
C9 C8 H8A 110.2 .
N2 C8 H8B 110.2 .
C9 C8 H8B 110.2 .
H8A C8 H8B 108.5 .
C48 C47 C52 114.8(4) .
C48 C47 B1 123.4(4) .
C52 C47 B1 121.5(4) .
C50 C51 C52 120.2(4) .
C50 C51 H51 119.9 .
C52 C51 H51 119.9 .
N1 C9 C8 107.4(3) .
N1 C9 H9A 110.2 .
C8 C9 H9A 110.2 .
N1 C9 H9B 110.2 .
C8 C9 H9B 110.2 .
H9A C9 H9B 108.5 .
C10 N1 C9 119.9(4) .
C10 N1 Fe1 126.1(3) .
C9 N1 Fe1 114.0(3) .
C15 C14 C13 121.4(4) .
C15 C14 H14 119.3 .
C13 C14 H14 119.3 .
N2 C7 C6 125.2(4) .
N2 C7 H7 117.4 .
C6 C7 H7 117.4 .
C4 C5 C6 121.0(4) .
C4 C5 H5 119.5 .
C6 C5 H5 119.5 .
C41 C46 C45 121.0(5) .
C41 C46 H46 119.5 .
C45 C46 H46 119.5 .
C42 C41 C46 115.9(4) .
C42 C41 B1 119.8(4) .
C46 C41 B1 123.8(4) .
C14 C15 C16 120.7(4) .
C14 C15 H15 119.6 .
C16 C15 H15 119.6 .
C43 C42 C41 123.5(5) .
C43 C42 H42 118.2 .
C41 C42 H42 118.2 .
C44 C43 C42 119.4(5) .
C44 C43 H43 120.3 .
C42 C43 H43 120.3 .
C5 C6 C1 119.1(4) .
C5 C6 C7 117.8(4) .
C1 C6 C7 123.1(4) .
N1 C10 C11 124.9(4) .
N1 C10 H10 117.5 .
C11 C10 H10 117.5 .
C26 C23 C22 116.1(4) .
C26 C23 H23A 108.3 .
C22 C23 H23A 108.3 .
C26 C23 H23B 108.3 .
C22 C23 H23B 108.3 .
H23A C23 H23B 107.4 .
C39 C40 C35 122.6(4) .
C39 C40 H40 118.7 .
C35 C40 H40 118.7 .
C13 C12 C11 121.8(4) .
C13 C12 H12 119.1 .
C11 C12 H12 119.1 .
C12 C11 C16 119.0(4) .
C12 C11 C10 117.3(4) .
C16 C11 C10 123.7(4) .
C36 C35 C40 114.7(4) .
C36 C35 B1 122.4(4) .
C40 C35 B1 122.5(4) .
C21 C20 C19 120.7(4) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
C19 C22 C23 115.5(4) .
C19 C22 H22A 108.4 .
C23 C22 H22A 108.4 .
C19 C22 H22B 108.4 .
C23 C22 H22B 108.4 .
H22A C22 H22B 107.5 .
C30 C29 C34 115.6(4) .
C30 C29 B1 121.9(4) .
C34 C29 B1 122.0(4) .
C44 C45 C46 121.1(5) .
C44 C45 H45 119.4 .
C46 C45 H45 119.4 .
C33 C34 C29 122.1(5) .
C33 C34 H34 119.0 .
C29 C34 H34 119.0 .
C12 C13 C14 118.8(4) .
C12 C13 H13 120.6 .
C14 C13 H13 120.6 .
C37 C36 C35 123.4(4) .
C37 C36 H36 118.3 .
C35 C36 H36 118.3 .
O1 C1 C2 118.9(4) .
O1 C1 C6 122.6(4) .
C2 C1 C6 118.5(4) .
C27 C26 C25 115.9(4) .
C27 C26 C23 123.5(4) .
C25 C26 C23 120.5(4) .
C3 C2 C1 120.2(4) .
C3 C2 H2 119.9 .
C1 C2 H2 119.9 .
C5 C4 C3 119.4(4) .
C5 C4 H4 120.3 .
C3 C4 H4 120.3 .
C4 C3 C2 121.7(4) .
C4 C3 H3 119.2 .
C2 C3 H3 119.2 .
N4 C24 C25 123.2(4) .
N4 C24 H24 118.4 .
C25 C24 H24 118.4 .
C24 C25 C26 120.7(4) .
C24 C25 H25 119.6 .
C26 C25 H25 119.6 .
C39 C38 C37 119.7(4) .
C39 C38 H38 120.1 .
C37 C38 H38 120.1 .
C38 C37 C36 119.4(4) .
C38 C37 H37 120.3 .
C36 C37 H37 120.3 .
C33 C32 C31 119.3(4) .
C33 C32 H32 120.4 .
C31 C32 H32 120.4 .
C38 C39 C40 120.1(4) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
C32 C31 C30 120.3(5) .
C32 C31 H31 119.8 .
C30 C31 H31 119.8 .
C26 C27 C28 120.0(4) .
C26 C27 H27 120.0 .
C28 C27 H27 120.0 .
C43 C44 C45 119.0(5) .
C43 C44 H44 120.5 .
C45 C44 H44 120.5 .
C32 C33 C34 120.6(5) .
C32 C33 H33 119.7 .
C34 C33 H33 119.7 .
C31 C30 C29 122.1(4) .
C31 C30 H30 118.9 .
C29 C30 H30 118.9 .
N4 C28 C27 124.0(4) .
N4 C28 H28 118.0 .
C27 C28 H28 118.0 .
C47 B1 C35 113.2(4) .
C47 B1 C29 111.6(4) .
C35 B1 C29 103.0(3) .
C47 B1 C41 103.7(3) .
C35 B1 C41 111.3(4) .
C29 B1 C41 114.4(4) .
C53 O3 H3A 109.5 .
C54 O4 H4A 109.5 .
O3 C53 H53A 109.5 .
O3 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
O3 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
O4 C54 H54A 109.5 .
O4 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
O4 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.886(3) .
Fe1 O1 1.918(3) .
Fe1 N1 2.103(4) .
Fe1 N2 2.109(3) .
Fe1 N3 2.196(4) .
Fe1 N4 2.203(4) 1_655
N3 C17 1.346(5) .
N3 C21 1.347(5) .
N4 C28 1.324(6) .
N4 C24 1.347(6) .
N4 Fe1 2.203(4) 1_455
O1 C1 1.331(5) .
N2 C7 1.271(5) .
N2 C8 1.462(5) .
C48 C49 1.383(6) .
C48 C47 1.405(6) .
C48 H48 0.9300 .
C16 O2 1.323(5) .
C16 C11 1.410(6) .
C16 C15 1.412(6) .
C49 C50 1.383(6) .
C49 H49 0.9300 .
C18 C17 1.374(6) .
C18 C19 1.389(6) .
C18 H18 0.9300 .
C52 C51 1.395(6) .
C52 C47 1.410(6) .
C52 H52 0.9300 .
C50 C51 1.382(6) .
C50 H50 0.9300 .
C17 H17 0.9300 .
C19 C20 1.399(6) .
C19 C22 1.499(6) .
C21 C20 1.362(6) .
C21 H21 0.9300 .
C8 C9 1.526(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C47 B1 1.623(6) .
C51 H51 0.9300 .
C9 N1 1.458(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
N1 C10 1.292(5) .
C14 C15 1.368(6) .
C14 C13 1.383(6) .
C14 H14 0.9300 .
C7 C6 1.459(6) .
C7 H7 0.9300 .
C5 C4 1.376(6) .
C5 C6 1.403(6) .
C5 H5 0.9300 .
C46 C41 1.392(6) .
C46 C45 1.398(7) .
C46 H46 0.9300 .
C41 C42 1.389(6) .
C41 B1 1.657(6) .
C15 H15 0.9300 .
C42 C43 1.384(7) .
C42 H42 0.9300 .
C43 C44 1.375(7) .
C43 H43 0.9300 .
C6 C1 1.426(6) .
C10 C11 1.438(6) .
C10 H10 0.9300 .
C23 C26 1.499(6) .
C23 C22 1.521(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C40 C39 1.392(6) .
C40 C35 1.405(6) .
C40 H40 0.9300 .
C12 C13 1.370(6) .
C12 C11 1.404(6) .
C12 H12 0.9300 .
C35 C36 1.393(6) .
C35 B1 1.646(7) .
C20 H20 0.9300 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C29 C30 1.397(6) .
C29 C34 1.416(6) .
C29 B1 1.649(6) .
C45 C44 1.376(7) .
C45 H45 0.9300 .
C34 C33 1.385(6) .
C34 H34 0.9300 .
C13 H13 0.9300 .
C36 C37 1.391(6) .
C36 H36 0.9300 .
C1 C2 1.401(6) .
C26 C27 1.383(6) .
C26 C25 1.383(6) .
C2 C3 1.378(6) .
C2 H2 0.9300 .
C4 C3 1.377(6) .
C4 H4 0.9300 .
C3 H3 0.9300 .
C24 C25 1.373(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C38 C39 1.367(6) .
C38 C37 1.378(7) .
C38 H38 0.9300 .
C37 H37 0.9300 .
C32 C33 1.373(7) .
C32 C31 1.381(7) .
C32 H32 0.9300 .
C39 H39 0.9300 .
C31 C30 1.395(6) .
C31 H31 0.9300 .
C27 C28 1.386(7) .
C27 H27 0.9300 .
C44 H44 0.9300 .
C33 H33 0.9300 .
C30 H30 0.9300 .
C28 H28 0.9300 .
O3 C53 1.405(6) .
O3 H3A 0.8200 .
O4 C54 1.394(6) .
O4 H4A 0.8200 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
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
O4 H4A O1 0.82 2.05 2.830(5) 159.3
