#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:01:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179947 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/42/7024232.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_7024232
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         'C54 H48 B Fe N6 O2'
_chemical_formula_sum            'C54 H48 B Fe N6 O2'
_chemical_formula_weight         879.64
_chemical_name_common            1e
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.6760(10)
_cell_angle_beta                 94.1480(10)
_cell_angle_gamma                106.6390(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9331(3)
_cell_length_b                   14.1303(3)
_cell_length_c                   14.6055(4)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.483
_cell_measurement_theta_min      2.4935
_cell_volume                     2228.14(10)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'MERCURY 1.4 (Bruno et al., 2002)'
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  X-SEED
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32261
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.791745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         13213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+1.6955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                8819
_reflns_number_total             13213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913234a.txt
_cod_data_source_block           1e
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024232
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.17714(3) 0.16139(2) 0.66599(2) 0.01481(8) Uani 1 1 d .
N4 N -0.27799(17) -0.31874(15) 0.61878(15) 0.0227(4) Uani 1 1 d .
C20 C 0.3905(2) 0.04808(19) 0.6810(2) 0.0275(6) Uani 1 1 d .
C4 C -0.13126(19) -0.12590(17) 0.61600(16) 0.0192(5) Uani 1 1 d .
H4 H -0.2080 -0.1526 0.5775 0.023 Uiso 1 1 calc R
C9 C -0.6567(2) -0.51939(18) 0.65355(19) 0.0240(5) Uani 1 1 d .
H9 H -0.6840 -0.4613 0.6598 0.029 Uiso 1 1 calc R
C41 C 0.0868(2) -0.4572(2) 0.69259(18) 0.0239(5) Uani 1 1 d .
H41 H 0.0275 -0.5233 0.6639 0.029 Uiso 1 1 calc R
C33 C 0.2197(2) -0.0988(2) 1.17246(18) 0.0273(5) Uani 1 1 d .
H33 H 0.2476 -0.0703 1.2404 0.033 Uiso 1 1 calc R
O1 O 0.25007(13) 0.08053(12) 0.57679(12) 0.0200(3) Uani 1 1 d .
N2 N -0.69766(16) -0.69481(15) 0.65620(14) 0.0190(4) Uani 1 1 d .
O2 O 0.05462(13) 0.18572(12) 0.59600(11) 0.0166(3) Uani 1 1 d .
B1 B 0.2959(2) -0.2903(2) 0.94789(19) 0.0172(5) Uani 1 1 d .
N1 N 0.05595(15) 0.01165(14) 0.67122(13) 0.0169(4) Uani 1 1 d .
C42 C 0.14189(19) -0.42870(18) 0.78829(17) 0.0201(5) Uani 1 1 d .
H42 H 0.1194 -0.4765 0.8232 0.024 Uiso 1 1 calc R
C39 C 0.2027(2) -0.2937(2) 0.68197(18) 0.0246(5) Uani 1 1 d .
H39 H 0.2242 -0.2464 0.6464 0.030 Uiso 1 1 calc R
C3 C -0.09644(19) -0.18144(17) 0.67096(16) 0.0175(4) Uani 1 1 d .
C13 C -0.4619(2) -0.41662(17) 0.62522(17) 0.0205(5) Uani 1 1 d .
C2 C 0.0175(2) -0.13742(18) 0.72585(18) 0.0214(5) Uani 1 1 d .
H2 H 0.0452 -0.1724 0.7647 0.026 Uiso 1 1 calc R
N5 N 0.30933(16) 0.17483(15) 0.77761(15) 0.0212(4) Uani 1 1 d .
N3 N -0.35236(17) -0.41213(15) 0.62570(15) 0.0239(4) Uani 1 1 d .
C32 C 0.2690(2) -0.16722(19) 1.11486(17) 0.0230(5) Uani 1 1 d .
H32 H 0.3297 -0.1852 1.1448 0.028 Uiso 1 1 calc R
C5 C -0.05309(18) -0.03116(17) 0.61783(16) 0.0177(4) Uani 1 1 d .
H5 H -0.0781 0.0053 0.5793 0.021 Uiso 1 1 calc R
C6 C -0.5871(2) -0.68881(19) 0.63832(19) 0.0232(5) Uani 1 1 d .
H6 H -0.5621 -0.7480 0.6326 0.028 Uiso 1 1 calc R
C34 C 0.1304(2) -0.0717(2) 1.1321(2) 0.0280(5) Uani 1 1 d .
H34 H 0.0971 -0.0242 1.1715 0.034 Uiso 1 1 calc R
C8 C -0.54356(19) -0.51379(17) 0.63451(17) 0.0194(5) Uani 1 1 d .
C43 C 0.28534(19) -0.38434(18) 0.99578(16) 0.0192(5) Uani 1 1 d .
C14 C -0.5099(2) -0.3317(2) 0.6198(2) 0.0292(6) Uani 1 1 d .
H14A H -0.4461 -0.2732 0.6139 0.044 Uiso 1 1 calc R
H14B H -0.5424 -0.3081 0.6787 0.044 Uiso 1 1 calc R
H14C H -0.5727 -0.3579 0.5631 0.044 Uiso 1 1 calc R
C31 C 0.23287(19) -0.21112(17) 1.01377(16) 0.0178(4) Uani 1 1 d .
C21 C 0.3848(2) 0.1247(2) 0.7688(2) 0.0270(6) Uani 1 1 d .
H21 H 0.4411 0.1393 0.8246 0.032 Uiso 1 1 calc R
C12 C -0.1365(2) -0.3306(2) 0.7437(2) 0.0277(6) Uani 1 1 d .
H12A H -0.1978 -0.3962 0.7380 0.042 Uiso 1 1 calc R
H12B H -0.1222 -0.2826 0.8100 0.042 Uiso 1 1 calc R
H12C H -0.0629 -0.3445 0.7285 0.042 Uiso 1 1 calc R
C7 C -0.50850(19) -0.60156(18) 0.62789(19) 0.0230(5) Uani 1 1 d .
H7 H -0.4310 -0.6009 0.6163 0.028 Uiso 1 1 calc R
C1 C 0.08934(19) -0.04325(18) 0.72322(17) 0.0206(5) Uani 1 1 d .
H1 H 0.1670 -0.0153 0.7602 0.025 Uiso 1 1 calc R
C11 C -0.17704(19) -0.28229(17) 0.67403(17) 0.0192(5) Uani 1 1 d .
N6 N 0.11834(16) 0.23174(14) 0.79399(13) 0.0188(4) Uani 1 1 d .
C40 C 0.1176(2) -0.3900(2) 0.63886(18) 0.0255(5) Uani 1 1 d .
H40 H 0.0806 -0.4100 0.5733 0.031 Uiso 1 1 calc R
C37 C 0.22941(18) -0.33206(18) 0.83494(16) 0.0176(4) Uani 1 1 d .
C25 C -0.04013(19) 0.27281(17) 0.71774(16) 0.0184(4) Uani 1 1 d .
C10 C -0.7300(2) -0.61049(18) 0.66353(19) 0.0249(5) Uani 1 1 d .
H10 H -0.8075 -0.6129 0.6763 0.030 Uiso 1 1 calc R
C22 C 0.3101(2) 0.2480(2) 0.87156(18) 0.0269(5) Uani 1 1 d .
H22A H 0.3488 0.3207 0.8733 0.032 Uiso 1 1 calc R
H22B H 0.3540 0.2347 0.9241 0.032 Uiso 1 1 calc R
C36 C 0.1413(2) -0.18246(19) 0.97622(18) 0.0221(5) Uani 1 1 d .
H36 H 0.1126 -0.2104 0.9084 0.027 Uiso 1 1 calc R
C15 C 0.32246(19) 0.02801(18) 0.59012(19) 0.0235(5) Uani 1 1 d .
C48 C 0.3827(2) -0.4098(2) 1.02667(19) 0.0265(5) Uani 1 1 d .
H48 H 0.4585 -0.3747 1.0155 0.032 Uiso 1 1 calc R
C30 C -0.02230(18) 0.23622(17) 0.62079(16) 0.0168(4) Uani 1 1 d .
C38 C 0.2572(2) -0.26603(18) 0.77793(17) 0.0215(5) Uani 1 1 d .
H38 H 0.3159 -0.1995 0.8061 0.026 Uiso 1 1 calc R
C44 C 0.1770(2) -0.44041(19) 1.01459(18) 0.0245(5) Uani 1 1 d .
H44 H 0.1072 -0.4265 0.9952 0.029 Uiso 1 1 calc R
C16 C 0.3349(2) -0.0493(2) 0.5103(2) 0.0331(6) Uani 1 1 d .
H16 H 0.2899 -0.0645 0.4484 0.040 Uiso 1 1 calc R
C35 C 0.0904(2) -0.1148(2) 1.0338(2) 0.0277(5) Uani 1 1 d .
H35 H 0.0277 -0.0982 1.0050 0.033 Uiso 1 1 calc R
C49 C 0.43642(19) -0.23094(18) 0.94711(17) 0.0196(5) Uani 1 1 d .
C29 C -0.08952(19) 0.25463(18) 0.54899(17) 0.0205(5) Uani 1 1 d .
H29 H -0.0780 0.2321 0.4836 0.025 Uiso 1 1 calc R
C54 C 0.4983(2) -0.2868(2) 0.88735(18) 0.0247(5) Uani 1 1 d .
H54 H 0.4584 -0.3578 0.8508 0.030 Uiso 1 1 calc R
C24 C 0.0301(2) 0.26645(18) 0.79927(17) 0.0201(5) Uani 1 1 d .
H24 H 0.0093 0.2898 0.8614 0.024 Uiso 1 1 calc R
C28 C -0.1726(2) 0.30528(19) 0.57212(18) 0.0244(5) Uani 1 1 d .
H28 H -0.2161 0.3180 0.5224 0.029 Uiso 1 1 calc R
C26 C -0.1271(2) 0.32141(19) 0.73834(18) 0.0240(5) Uani 1 1 d .
H26 H -0.1406 0.3435 0.8032 0.029 Uiso 1 1 calc R
C23 C 0.1821(2) 0.2311(2) 0.88400(17) 0.0255(5) Uani 1 1 d .
H23A H 0.1479 0.1634 0.8950 0.031 Uiso 1 1 calc R
H23B H 0.1760 0.2874 0.9403 0.031 Uiso 1 1 calc R
C50 C 0.5003(2) -0.12741(19) 0.99811(19) 0.0252(5) Uani 1 1 d .
H50 H 0.4623 -0.0860 1.0395 0.030 Uiso 1 1 calc R
C45 C 0.1671(2) -0.5155(2) 1.06046(19) 0.0285(6) Uani 1 1 d .
H45 H 0.0916 -0.5520 1.0713 0.034 Uiso 1 1 calc R
C27 C -0.1932(2) 0.3377(2) 0.66658(19) 0.0258(5) Uani 1 1 d .
H27 H -0.2518 0.3706 0.6815 0.031 Uiso 1 1 calc R
C46 C 0.2663(2) -0.5370(2) 1.09009(19) 0.0307(6) Uani 1 1 d .
H46 H 0.2602 -0.5877 1.1220 0.037 Uiso 1 1 calc R
C47 C 0.3742(2) -0.4841(2) 1.0731(2) 0.0338(6) Uani 1 1 d .
H47 H 0.4434 -0.4984 1.0931 0.041 Uiso 1 1 calc R
C19 C 0.4691(2) -0.0084(2) 0.6890(3) 0.0392(7) Uani 1 1 d .
H19 H 0.5150 0.0057 0.7501 0.047 Uiso 1 1 calc R
C18 C 0.4798(2) -0.0832(2) 0.6095(3) 0.0475(9) Uani 1 1 d .
H18 H 0.5331 -0.1206 0.6154 0.057 Uiso 1 1 calc R
C17 C 0.4124(2) -0.1039(2) 0.5206(3) 0.0440(8) Uani 1 1 d .
H17 H 0.4192 -0.1565 0.4657 0.053 Uiso 1 1 calc R
C53 C 0.6156(2) -0.2427(2) 0.8792(2) 0.0334(6) Uani 1 1 d .
H53 H 0.6540 -0.2836 0.8377 0.040 Uiso 1 1 calc R
C51 C 0.6187(2) -0.0817(2) 0.9908(2) 0.0358(7) Uani 1 1 d .
H51 H 0.6593 -0.0106 1.0270 0.043 Uiso 1 1 calc R
C52 C 0.6766(2) -0.1397(2) 0.9313(2) 0.0399(8) Uani 1 1 d .
H52 H 0.7570 -0.1093 0.9263 0.048 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
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 '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_1
_geom_angle_site_symmetry_3
O2 Fe1 O1 109.06(7) . .
O2 Fe1 N5 162.08(8) . .
O1 Fe1 N5 87.84(8) . .
O2 Fe1 N6 87.22(7) . .
O1 Fe1 N6 162.49(7) . .
N5 Fe1 N6 76.82(8) . .
O2 Fe1 N2 89.04(7) . 1_665
O1 Fe1 N2 89.87(7) . 1_665
N5 Fe1 N2 84.97(7) . 1_665
N6 Fe1 N2 97.03(7) . 1_665
O2 Fe1 N1 92.21(7) . .
O1 Fe1 N1 87.21(7) . .
N5 Fe1 N1 94.61(7) . .
N6 Fe1 N1 85.69(7) . .
N2 Fe1 N1 177.06(7) 1_665 .
C11 N4 N3 114.71(19) . .
C15 C20 C19 119.9(3) . .
C15 C20 C21 123.4(2) . .
C19 C20 C21 116.6(3) . .
C5 C4 C3 119.5(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C8 C9 C10 119.5(2) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C40 C41 C42 120.7(2) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C34 C33 C32 120.6(2) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C15 O1 Fe1 131.25(16) . .
C10 N2 C6 116.74(19) . .
C10 N2 Fe1 121.11(15) . 1_445
C6 N2 Fe1 122.08(15) . 1_445
C30 O2 Fe1 134.29(14) . .
C37 B1 C31 108.75(18) . .
C37 B1 C49 105.87(18) . .
C31 B1 C49 112.44(19) . .
C37 B1 C43 113.50(19) . .
C31 B1 C43 106.58(18) . .
C49 B1 C43 109.82(17) . .
C5 N1 C1 116.66(18) . .
C5 N1 Fe1 120.89(14) . .
C1 N1 Fe1 122.37(14) . .
C41 C42 C37 122.4(2) . .
C41 C42 H42 118.8 . .
C37 C42 H42 118.8 . .
C40 C39 C38 119.8(2) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C4 C3 C2 117.16(19) . .
C4 C3 C11 122.1(2) . .
C2 C3 C11 120.7(2) . .
N3 C13 C8 116.0(2) . .
N3 C13 C14 125.1(2) . .
C8 C13 C14 118.8(2) . .
C1 C2 C3 119.5(2) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C21 N5 C22 119.9(2) . .
C21 N5 Fe1 125.87(18) . .
C22 N5 Fe1 114.23(15) . .
C13 N3 N4 114.26(19) . .
C33 C32 C31 122.6(2) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
N1 C5 C4 123.4(2) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C6 C7 123.5(2) . .
N2 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C35 C34 C33 118.7(2) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C9 C8 C7 117.2(2) . .
C9 C8 C13 120.9(2) . .
C7 C8 C13 121.9(2) . .
C48 C43 C44 114.6(2) . .
C48 C43 B1 123.46(19) . .
C44 C43 B1 121.8(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C36 C31 C32 114.8(2) . .
C36 C31 B1 124.2(2) . .
C32 C31 B1 120.9(2) . .
N5 C21 C20 125.1(2) . .
N5 C21 H21 117.4 . .
C20 C21 H21 117.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C6 C7 C8 119.5(2) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
N1 C1 C2 123.7(2) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
N4 C11 C3 116.5(2) . .
N4 C11 C12 125.3(2) . .
C3 C11 C12 118.2(2) . .
C24 N6 C23 118.6(2) . .
C24 N6 Fe1 126.86(16) . .
C23 N6 Fe1 114.35(15) . .
C39 C40 C41 119.0(2) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C42 C37 C38 115.0(2) . .
C42 C37 B1 125.9(2) . .
C38 C37 B1 119.04(19) . .
C26 C25 C30 119.7(2) . .
C26 C25 C24 117.0(2) . .
C30 C25 C24 123.3(2) . .
N2 C10 C9 123.6(2) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N5 C22 C23 106.65(19) . .
N5 C22 H22A 110.4 . .
C23 C22 H22A 110.4 . .
N5 C22 H22B 110.4 . .
C23 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C35 C36 C31 122.9(2) . .
C35 C36 H36 118.6 . .
C31 C36 H36 118.6 . .
O1 C15 C16 118.8(2) . .
O1 C15 C20 123.1(2) . .
C16 C15 C20 118.1(2) . .
C47 C48 C43 123.1(2) . .
C47 C48 H48 118.4 . .
C43 C48 H48 118.4 . .
O2 C30 C29 119.4(2) . .
O2 C30 C25 122.64(19) . .
C29 C30 C25 117.9(2) . .
C39 C38 C37 123.1(2) . .
C39 C38 H38 118.4 . .
C37 C38 H38 118.4 . .
C45 C44 C43 122.9(2) . .
C45 C44 H44 118.6 . .
C43 C44 H44 118.6 . .
C17 C16 C15 120.6(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C34 C35 C36 120.4(2) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C50 C49 C54 115.4(2) . .
C50 C49 B1 126.0(2) . .
C54 C49 B1 118.5(2) . .
C28 C29 C30 120.9(2) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C53 C54 C49 122.8(3) . .
C53 C54 H54 118.6 . .
C49 C54 H54 118.6 . .
N6 C24 C25 124.9(2) . .
N6 C24 H24 117.6 . .
C25 C24 H24 117.6 . .
C29 C28 C27 121.1(2) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C27 C26 C25 121.5(2) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
N6 C23 C22 106.91(19) . .
N6 C23 H23A 110.3 . .
C22 C23 H23A 110.3 . .
N6 C23 H23B 110.3 . .
C22 C23 H23B 110.3 . .
H23A C23 H23B 108.6 . .
C49 C50 C51 122.5(3) . .
C49 C50 H50 118.7 . .
C51 C50 H50 118.7 . .
C46 C45 C44 120.1(2) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C26 C27 C28 118.8(2) . .
C26 C27 H27 120.6 . .
C28 C27 H27 120.6 . .
C47 C46 C45 119.1(2) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C46 C47 C48 120.2(2) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C18 C19 C20 120.7(3) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C18 C17 119.6(3) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C17 C16 121.1(3) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C52 C53 C54 120.2(3) . .
C52 C53 H53 119.9 . .
C54 C53 H53 119.9 . .
C52 C51 C50 120.2(3) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C51 C52 C53 118.8(2) . .
C51 C52 H52 120.6 . .
C53 C52 H52 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.8906(15) .
Fe1 O1 1.9077(16) .
Fe1 N5 2.1121(19) .
Fe1 N6 2.121(2) .
Fe1 N2 2.2001(18) 1_665
Fe1 N1 2.2206(17) .
N4 C11 1.278(3) .
N4 N3 1.399(2) .
C20 C15 1.413(4) .
C20 C19 1.413(3) .
C20 C21 1.441(4) .
C4 C5 1.387(3) .
C4 C3 1.390(3) .
C4 H4 0.9500 .
C9 C8 1.383(3) .
C9 C10 1.387(3) .
C9 H9 0.9500 .
C41 C40 1.386(3) .
C41 C42 1.393(3) .
C41 H41 0.9500 .
C33 C34 1.379(4) .
C33 C32 1.386(3) .
C33 H33 0.9500 .
O1 C15 1.327(3) .
N2 C10 1.333(3) .
N2 C6 1.347(3) .
N2 Fe1 2.2001(18) 1_445
O2 C30 1.326(3) .
B1 C37 1.638(3) .
B1 C31 1.646(3) .
B1 C49 1.649(3) .
B1 C43 1.650(3) .
N1 C5 1.341(3) .
N1 C1 1.345(3) .
C42 C37 1.402(3) .
C42 H42 0.9500 .
C39 C40 1.380(3) .
C39 C38 1.396(3) .
C39 H39 0.9500 .
C3 C2 1.397(3) .
C3 C11 1.489(3) .
C13 N3 1.290(3) .
C13 C8 1.488(3) .
C13 C14 1.489(3) .
C2 C1 1.374(3) .
C2 H2 0.9500 .
N5 C21 1.288(3) .
N5 C22 1.459(3) .
C32 C31 1.407(3) .
C32 H32 0.9500 .
C5 H5 0.9500 .
C6 C7 1.374(3) .
C6 H6 0.9500 .
C34 C35 1.377(4) .
C34 H34 0.9500 .
C8 C7 1.399(3) .
C43 C48 1.393(3) .
C43 C44 1.402(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C31 C36 1.397(3) .
C21 H21 0.9500 .
C12 C11 1.500(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C7 H7 0.9500 .
C1 H1 0.9500 .
N6 C24 1.281(3) .
N6 C23 1.474(3) .
C40 H40 0.9500 .
C37 C38 1.408(3) .
C25 C26 1.405(3) .
C25 C30 1.416(3) .
C25 C24 1.445(3) .
C10 H10 0.9500 .
C22 C23 1.510(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C36 C35 1.391(3) .
C36 H36 0.9500 .
C15 C16 1.401(4) .
C48 C47 1.389(3) .
C48 H48 0.9500 .
C30 C29 1.402(3) .
C38 H38 0.9500 .
C44 C45 1.392(3) .
C44 H44 0.9500 .
C16 C17 1.389(4) .
C16 H16 0.9500 .
C35 H35 0.9500 .
C49 C50 1.389(3) .
C49 C54 1.401(3) .
C29 C28 1.387(3) .
C29 H29 0.9500 .
C54 C53 1.388(3) .
C54 H54 0.9500 .
C24 H24 0.9500 .
C28 C27 1.387(4) .
C28 H28 0.9500 .
C26 C27 1.377(3) .
C26 H26 0.9500 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C50 C51 1.401(3) .
C50 H50 0.9500 .
C45 C46 1.374(4) .
C45 H45 0.9500 .
C27 H27 0.9500 .
C46 C47 1.371(4) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C19 C18 1.370(5) .
C19 H19 0.9500 .
C18 C17 1.383(5) .
C18 H18 0.9500 .
C17 H17 0.9500 .
C53 C52 1.380(4) .
C53 H53 0.9500 .
C51 C52 1.381(4) .
C51 H51 0.9500 .
C52 H52 0.9500 .
