#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:01:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179947 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/42/7024237.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_7024237
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
;
C34 H28 Fe N6 O2, C24 H20 B, C2 H6 O, C2 H O
;
_chemical_formula_sum            'C62 H55 B Fe N6 O4'
_chemical_formula_weight         1014.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 93.565(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2992(12)
_cell_length_b                   11.8936(6)
_cell_length_c                   18.1891(6)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.652
_cell_measurement_theta_min      2.186
_cell_volume                     5246.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            68680
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.650406
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0814
_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)+(0.0390P)²+16.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                5919
_reflns_number_total             6166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913234a.txt
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      cc
_cod_database_code               7024237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.00882(5) 0.29309(9) 0.31806(6) 0.0496(3) Uani 1 1 d . . .
C29 C -0.2636(3) 0.1927(5) 0.6523(4) 0.0351(17) Uani 1 1 d . . .
N6 N -0.4146(3) 0.2035(5) 0.7622(4) 0.0448(18) Uani 1 1 d . . .
N3 N -0.0671(3) 0.2808(6) 0.3791(4) 0.0471(18) Uani 1 1 d . . .
N1 N 0.0046(3) 0.1170(5) 0.3082(4) 0.0502(16) Uani 1 1 d . . .
C30 C -0.3175(3) 0.1943(5) 0.6907(4) 0.0353(17) Uani 1 1 d . . .
C23 C -0.1633(4) 0.2905(6) 0.4578(4) 0.045(2) Uani 1 1 d . . .
C24 C -0.1198(3) 0.2176(7) 0.4777(5) 0.053(2) Uani 1 1 d . . .
H24 H -0.1220 0.1695 0.5191 0.064 Uiso 1 1 calc R . .
C33 C -0.4032(4) 0.2773(7) 0.7087(5) 0.052(2) Uani 1 1 d . . .
H33 H -0.4296 0.3341 0.6961 0.063 Uiso 1 1 calc R . .
N5 N -0.2642(3) 0.2446(8) 0.5906(4) 0.064(2) Uani 1 1 d . . .
N2 N 0.0529(2) 0.2378(6) 0.4146(3) 0.0494(17) Uani 1 1 d . . .
C25 C -0.0733(3) 0.2156(7) 0.4371(4) 0.047(2) Uani 1 1 d . . .
H25 H -0.0445 0.1647 0.4515 0.057 Uiso 1 1 calc R . .
C26 C -0.2133(4) 0.2991(7) 0.4991(5) 0.050(2) Uani 1 1 d . . .
C34 C -0.3562(3) 0.2753(6) 0.6718(4) 0.0388(18) Uani 1 1 d . . .
H34 H -0.3503 0.3283 0.6340 0.047 Uiso 1 1 calc R . .
O1 O -0.0347(3) 0.3043(5) 0.2270(3) 0.0610(17) Uani 1 1 d . . .
C32 C -0.3751(4) 0.1316(7) 0.7805(5) 0.061(2) Uani 1 1 d . . .
H32 H -0.3812 0.0812 0.8198 0.074 Uiso 1 1 calc R . .
C1 C -0.0661(4) 0.2245(11) 0.1922(5) 0.073(3) Uani 1 1 d . . .
B1 B -0.3096(5) 0.3000(9) 0.2104(5) 0.068(3) Uani 1 1 d . . .
C22 C -0.1553(3) 0.3606(7) 0.3980(4) 0.048(2) Uani 1 1 d . . .
H22 H -0.1832 0.4131 0.3827 0.057 Uiso 1 1 calc R . .
C21 C -0.1075(3) 0.3550(8) 0.3605(4) 0.055(2) Uani 1 1 d . . .
H21 H -0.1030 0.4048 0.3204 0.066 Uiso 1 1 calc R . .
C31 C -0.3254(4) 0.1227(7) 0.7476(5) 0.053(2) Uani 1 1 d . . .
H31 H -0.2982 0.0693 0.7638 0.064 Uiso 1 1 calc R . .
C13 C 0.0641(3) 0.1204(8) 0.4174(5) 0.053(2) Uani 1 1 d . . .
C27 C -0.2581(5) 0.3722(12) 0.4709(8) 0.148(7) Uani 1 1 d . . .
H27A H -0.2935 0.3346 0.4761 0.222 Uiso 1 1 calc R . .
H27B H -0.2537 0.3885 0.4188 0.222 Uiso 1 1 calc R . .
H27C H -0.2572 0.4427 0.4989 0.222 Uiso 1 1 calc R . .
C56 C -0.2430(6) 0.6141(9) 0.3070(5) 0.080(3) Uani 1 1 d . . .
H56 H -0.2288 0.6800 0.3308 0.096 Uiso 1 1 calc R . .
C8 C 0.0383(3) 0.0552(7) 0.3618(5) 0.052(2) Uani 1 1 d . . .
C6 C -0.0650(3) 0.1128(9) 0.2096(5) 0.060(2) Uani 1 1 d . . .
C20 C 0.0282(5) 0.4856(8) 0.4154(6) 0.087(3) Uani 1 1 d . . .
C46 C -0.3739(5) 0.2993(9) 0.1989(6) 0.078(3) Uiso 1 1 d . . .
C51 C -0.2671(5) 0.3090(10) 0.0029(5) 0.097(4) Uani 1 1 d . . .
H51 H -0.2584 0.3653 -0.0315 0.116 Uiso 1 1 calc R . .
C42 C -0.4648(10) 0.2018(17) 0.2001(10) 0.157(7) Uani 1 1 d . . .
H42 H -0.4862 0.1405 0.2158 0.188 Uiso 1 1 calc R . .
C47 C -0.2907(4) 0.2644(7) 0.1264(4) 0.068(3) Uani 1 1 d . . .
C52 C -0.2761(5) 0.3396(8) 0.0750(4) 0.085(4) Uani 1 1 d . . .
H52 H -0.2719 0.4163 0.0888 0.102 Uiso 1 1 calc R . .
C3 C -0.1385(5) 0.1873(13) 0.0968(6) 0.095(4) Uani 1 1 d . . .
H3 H -0.1653 0.2145 0.0609 0.114 Uiso 1 1 calc R . .
C43 C -0.4869(7) 0.2964(18) 0.1606(10) 0.127(6) Uani 1 1 d . . .
H43 H -0.5246 0.2927 0.1432 0.152 Uiso 1 1 calc R . .
C28 C -0.2163(4) 0.1334(8) 0.6879(6) 0.076(3) Uani 1 1 d . . .
H28A H -0.2198 0.0526 0.6780 0.113 Uiso 1 1 calc R . .
H28B H -0.2153 0.1463 0.7412 0.113 Uiso 1 1 calc R . .
H28C H -0.1822 0.1615 0.6684 0.113 Uiso 1 1 calc R . .
C4 C -0.1357(5) 0.0731(15) 0.1104(7) 0.121(5) Uani 1 1 d . . .
H4 H -0.1575 0.0211 0.0818 0.146 Uiso 1 1 calc R . .
C40 C -0.2335(4) 0.1590(6) 0.2680(5) 0.063(2) Uani 1 1 d . . .
H40 H -0.2129 0.1778 0.2271 0.075 Uiso 1 1 calc R . .
C5 C -0.1009(4) 0.0391(10) 0.1658(6) 0.082(3) Uani 1 1 d . . .
H5 H -0.0997 -0.0389 0.1771 0.098 Uiso 1 1 calc R . .
C38 C -0.2385(5) 0.0643(7) 0.3831(5) 0.078(3) Uani 1 1 d . . .
H38 H -0.2227 0.0172 0.4209 0.093 Uiso 1 1 calc R . .
C44 C -0.4602(6) 0.3875(16) 0.1464(6) 0.115(5) Uani 1 1 d . . .
H44 H -0.4786 0.4508 0.1245 0.137 Uiso 1 1 calc R . .
C53 C -0.2863(4) 0.4184(7) 0.2390(4) 0.062(2) Uani 1 1 d . . .
C36 C -0.3123(5) 0.1775(8) 0.3346(5) 0.099(4) Uani 1 1 d . . .
H36 H -0.3478 0.2086 0.3406 0.119 Uiso 1 1 calc R . .
C15 C 0.0536(5) 0.4193(10) 0.4758(5) 0.084(3) Uani 1 1 d . . .
C12 C 0.0980(4) 0.0658(10) 0.4706(5) 0.075(3) Uani 1 1 d . . .
H12 H 0.1172 0.1078 0.5086 0.090 Uiso 1 1 calc R . .
C39 C -0.2092(4) 0.0881(7) 0.3213(5) 0.069(3) Uani 1 1 d . . .
H39 H -0.1737 0.0568 0.3160 0.082 Uiso 1 1 calc R . .
C7 C -0.0298(3) 0.0648(10) 0.2652(5) 0.063(3) Uani 1 1 d . . .
H7 H -0.0318 -0.0144 0.2711 0.075 Uiso 1 1 calc R . .
C58 C -0.3168(4) 0.4876(7) 0.2865(4) 0.060(2) Uani 1 1 d . . .
H58 H -0.3534 0.4665 0.2960 0.072 Uiso 1 1 calc R . .
C41 C -0.4067(6) 0.2102(12) 0.2131(7) 0.112(5) Uani 1 1 d . . .
H41 H -0.3887 0.1460 0.2342 0.135 Uiso 1 1 calc R . .
C37 C -0.2892(6) 0.1080(9) 0.3892(6) 0.108(5) Uani 1 1 d . . .
H37 H -0.3092 0.0911 0.4311 0.130 Uiso 1 1 calc R . .
C35 C -0.2856(5) 0.2038(7) 0.2708(4) 0.071(3) Uani 1 1 d . . .
C50 C -0.2705(4) 0.1987(11) -0.0192(5) 0.087(4) Uani 1 1 d . . .
H50 H -0.2629 0.1772 -0.0678 0.104 Uiso 1 1 calc R . .
C48 C -0.2955(4) 0.1532(9) 0.1021(5) 0.078(3) Uani 1 1 d . . .
H48 H -0.3061 0.0969 0.1354 0.094 Uiso 1 1 calc R . .
C49 C -0.2850(4) 0.1226(10) 0.0301(6) 0.088(3) Uani 1 1 d . . .
H49 H -0.2882 0.0459 0.0159 0.106 Uiso 1 1 calc R . .
N4 N -0.2149(3) 0.2355(8) 0.5546(4) 0.068(2) Uani 1 1 d . . .
C9 C 0.0475(4) -0.0624(8) 0.3584(5) 0.070(2) Uani 1 1 d . . .
H9 H 0.0313 -0.1068 0.3194 0.083 Uiso 1 1 calc R . .
C54 C -0.2324(5) 0.4548(9) 0.2299(5) 0.077(3) Uani 1 1 d . . .
H54 H -0.2098 0.4106 0.2005 0.093 Uiso 1 1 calc R . .
C57 C -0.2951(6) 0.5828(8) 0.3185(5) 0.074(3) Uani 1 1 d . . .
H57 H -0.3168 0.6273 0.3490 0.089 Uiso 1 1 calc R . .
C16 C 0.0665(6) 0.4672(12) 0.5453(6) 0.133(6) Uani 1 1 d . . .
H16 H 0.0829 0.4242 0.5849 0.159 Uiso 1 1 calc R . .
C11 C 0.1037(5) -0.0489(12) 0.4683(6) 0.095(4) Uani 1 1 d . . .
H11 H 0.1249 -0.0852 0.5070 0.113 Uiso 1 1 calc R . .
C10 C 0.0813(5) -0.1102(11) 0.4150(7) 0.094(4) Uani 1 1 d . . .
H10 H 0.0881 -0.1888 0.4146 0.113 Uiso 1 1 calc R . .
C19 C 0.0163(7) 0.5978(9) 0.4278(7) 0.123(5) Uani 1 1 d . . .
H19 H -0.0007 0.6417 0.3891 0.148 Uiso 1 1 calc R . .
C45 C -0.4030(5) 0.3897(10) 0.1643(4) 0.087(3) Uani 1 1 d . . .
H45 H -0.3829 0.4553 0.1526 0.104 Uiso 1 1 calc R . .
C55 C -0.2096(5) 0.5551(11) 0.2627(6) 0.094(4) Uani 1 1 d . . .
H55 H -0.1733 0.5795 0.2542 0.113 Uiso 1 1 calc R . .
C2 C -0.1032(5) 0.2640(11) 0.1339(5) 0.089(3) Uani 1 1 d . . .
H2 H -0.1039 0.3412 0.1205 0.107 Uiso 1 1 calc R . .
C17 C 0.0544(9) 0.5796(14) 0.5535(8) 0.178(10) Uani 1 1 d . . .
H17 H 0.0633 0.6136 0.6000 0.213 Uiso 1 1 calc R . .
C18 C 0.0292(10) 0.6474(12) 0.4967(9) 0.181(10) Uani 1 1 d . . .
H18 H 0.0214 0.7244 0.5051 0.217 Uiso 1 1 calc R . .
C14 C 0.0643(4) 0.3036(9) 0.4695(5) 0.070(3) Uani 1 1 d . . .
H14 H 0.0823 0.2693 0.5116 0.084 Uiso 1 1 calc R . .
O2 O 0.0174(3) 0.4434(5) 0.3491(3) 0.0629(15) Uani 1 1 d . . .
O3 O -0.5758(6) 0.2904(12) 0.2943(7) 0.189(5) Uiso 1 1 d . . .
H3A H -0.5430 0.2701 0.3038 0.227 Uiso 1 1 calc R . .
C60 C -0.5968(8) 0.3780(13) 0.4045(10) 0.167(6) Uiso 1 1 d . . .
H60A H -0.5588 0.3769 0.4258 0.251 Uiso 1 1 calc R . .
H60B H -0.6223 0.3825 0.4441 0.251 Uiso 1 1 calc R . .
H60C H -0.6021 0.4436 0.3722 0.251 Uiso 1 1 calc R . .
C59 C -0.6082(9) 0.2710(16) 0.3600(11) 0.194(8) Uiso 1 1 d . . .
H59A H -0.5950 0.2035 0.3878 0.233 Uiso 1 1 calc R . .
H59B H -0.6480 0.2625 0.3459 0.233 Uiso 1 1 calc R . .
C61 C -0.0981(9) 0.5699(18) 0.1544(13) 0.185(7) Uiso 1 1 d . . .
C62 C -0.0671(10) 0.545(2) 0.0830(14) 0.217(10) Uiso 1 1 d . A .
O4B O -0.0698(10) 0.573(2) 0.2288(13) 0.175(9) Uiso 0.50 1 d P A 1
H4B H -0.0566 0.5097 0.2394 0.263 Uiso 0.50 1 calc PR A 1
O4A O -0.1131(10) 0.691(2) 0.1564(14) 0.168(8) Uiso 0.50 1 d P A 2
H4A H -0.1081 0.7206 0.1153 0.252 Uiso 0.50 1 calc PR A 2
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_1
_geom_angle_site_symmetry_3
O2 Fe1 O1 103.8(3) . .
O2 Fe1 N2 90.3(3) . .
O1 Fe1 N2 165.7(3) . .
O2 Fe1 N1 167.2(2) . .
O1 Fe1 N1 88.5(3) . .
N2 Fe1 N1 77.3(3) . .
O2 Fe1 N6 92.3(2) . 4_554
O1 Fe1 N6 92.1(3) . 4_554
N2 Fe1 N6 89.4(2) . 4_554
N1 Fe1 N6 91.0(3) . 4_554
O2 Fe1 N3 89.5(3) . .
O1 Fe1 N3 90.4(3) . .
N2 Fe1 N3 87.6(2) . .
N1 Fe1 N3 86.5(3) . .
N6 Fe1 N3 176.4(2) 4_554 .
N5 C29 C28 125.8(7) . .
N5 C29 C30 115.7(7) . .
C28 C29 C30 118.4(7) . .
C32 N6 C33 115.3(8) . .
C32 N6 Fe1 121.7(6) . 4_455
C33 N6 Fe1 122.9(6) . 4_455
C25 N3 C21 117.7(7) . .
C25 N3 Fe1 125.3(5) . .
C21 N3 Fe1 116.5(5) . .
C7 N1 C8 119.6(7) . .
C7 N1 Fe1 124.4(6) . .
C8 N1 Fe1 115.4(5) . .
C31 C30 C34 120.1(8) . .
C31 C30 C29 120.5(7) . .
C34 C30 C29 119.2(7) . .
C22 C23 C24 115.7(8) . .
C22 C23 C26 121.1(7) . .
C24 C23 C26 123.1(8) . .
C25 C24 C23 120.0(8) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
N6 C33 C34 124.0(8) . .
N6 C33 H33 118.0 . .
C34 C33 H33 118.0 . .
C29 N5 N4 114.1(6) . .
C14 N2 C13 122.5(8) . .
C14 N2 Fe1 122.1(7) . .
C13 N2 Fe1 115.0(5) . .
N3 C25 C24 123.5(8) . .
N3 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
N4 C26 C27 125.4(9) . .
N4 C26 C23 115.6(8) . .
C27 C26 C23 118.9(8) . .
C33 C34 C30 118.1(8) . .
C33 C34 H34 120.9 . .
C30 C34 H34 120.9 . .
C1 O1 Fe1 128.5(6) . .
N6 C32 C31 125.6(9) . .
N6 C32 H32 117.2 . .
C31 C32 H32 117.2 . .
O1 C1 C6 125.0(8) . .
O1 C1 C2 115.4(11) . .
C6 C1 C2 119.6(11) . .
C46 B1 C53 112.3(8) . .
C46 B1 C35 113.0(9) . .
C53 B1 C35 106.8(7) . .
C46 B1 C47 101.8(8) . .
C53 B1 C47 114.1(9) . .
C35 B1 C47 108.9(7) . .
C21 C22 C23 121.2(7) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
N3 C21 C22 121.9(7) . .
N3 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C30 C31 C32 116.7(8) . .
C30 C31 H31 121.7 . .
C32 C31 H31 121.7 . .
C8 C13 C12 117.8(10) . .
C8 C13 N2 116.3(7) . .
C12 C13 N2 125.9(10) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C57 C56 C55 123.0(12) . .
C57 C56 H56 118.5 . .
C55 C56 H56 118.5 . .
C13 C8 C9 121.0(8) . .
C13 C8 N1 114.9(8) . .
C9 C8 N1 124.0(8) . .
C1 C6 C7 124.3(9) . .
C1 C6 C5 117.5(9) . .
C7 C6 C5 118.1(10) . .
O2 C20 C19 118.9(12) . .
O2 C20 C15 122.3(9) . .
C19 C20 C15 118.7(11) . .
C41 C46 C45 113.1(11) . .
C41 C46 B1 124.9(11) . .
C45 C46 B1 121.6(10) . .
C50 C51 C52 121.1(11) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C41 C42 C43 111.7(17) . .
C41 C42 H42 124.2 . .
C43 C42 H42 124.2 . .
C52 C47 C48 115.2(8) . .
C52 C47 B1 124.0(8) . .
C48 C47 B1 120.3(9) . .
C47 C52 C51 122.7(10) . .
C47 C52 H52 118.7 . .
C51 C52 H52 118.7 . .
C4 C3 C2 122.2(11) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C44 C43 C42 125.6(18) . .
C44 C43 H43 117.2 . .
C42 C43 H43 117.2 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C5 C4 C3 117.1(13) . .
C5 C4 H4 121.5 . .
C3 C4 H4 121.5 . .
C35 C40 C39 124.1(10) . .
C35 C40 H40 117.9 . .
C39 C40 H40 117.9 . .
C4 C5 C6 124.4(13) . .
C4 C5 H5 117.8 . .
C6 C5 H5 117.8 . .
C37 C38 C39 120.2(9) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C43 C44 C45 118.0(16) . .
C43 C44 H44 121.0 . .
C45 C44 H44 121.0 . .
C54 C53 C58 114.6(9) . .
C54 C53 B1 123.5(8) . .
C58 C53 B1 121.2(9) . .
C37 C36 C35 122.7(11) . .
C37 C36 H36 118.7 . .
C35 C36 H36 118.7 . .
C16 C15 C14 116.0(11) . .
C16 C15 C20 121.3(12) . .
C14 C15 C20 122.6(9) . .
C11 C12 C13 119.9(11) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C40 C39 C38 117.9(10) . .
C40 C39 H39 121.0 . .
C38 C39 H39 121.0 . .
N1 C7 C6 126.4(10) . .
N1 C7 H7 116.8 . .
C6 C7 H7 116.8 . .
C57 C58 C53 122.2(10) . .
C57 C58 H58 118.9 . .
C53 C58 H58 118.9 . .
C46 C41 C42 127.8(16) . .
C46 C41 H41 116.1 . .
C42 C41 H41 116.1 . .
C38 C37 C36 120.2(11) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C40 C35 C36 114.8(8) . .
C40 C35 B1 121.8(9) . .
C36 C35 B1 122.6(9) . .
C49 C50 C51 117.6(9) . .
C49 C50 H50 121.2 . .
C51 C50 H50 121.2 . .
C49 C48 C47 121.8(10) . .
C49 C48 H48 119.1 . .
C47 C48 H48 119.1 . .
C50 C49 C48 121.5(10) . .
C50 C49 H49 119.2 . .
C48 C49 H49 119.2 . .
C26 N4 N5 113.2(7) . .
C10 C9 C8 117.1(10) . .
C10 C9 H9 121.4 . .
C8 C9 H9 121.4 . .
C53 C54 C55 123.5(10) . .
C53 C54 H54 118.3 . .
C55 C54 H54 118.3 . .
C56 C57 C58 120.4(11) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C17 C16 C15 117.0(14) . .
C17 C16 H16 121.5 . .
C15 C16 H16 121.5 . .
C10 C11 C12 122.7(10) . .
C10 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C10 C9 121.3(11) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C20 C19 C18 120.8(15) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C44 C45 C46 123.3(13) . .
C44 C45 H45 118.4 . .
C46 C45 H45 118.4 . .
C56 C55 C54 116.3(12) . .
C56 C55 H55 121.9 . .
C54 C55 H55 121.9 . .
C3 C2 C1 119.0(11) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C16 C17 C18 123.9(13) . .
C16 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
C19 C18 C17 118.3(14) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
N2 C14 C15 128.9(9) . .
N2 C14 H14 115.6 . .
C15 C14 H14 115.6 . .
C20 O2 Fe1 130.4(6) . .
C59 O3 H3A 109.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O3 C59 C60 102.1(16) . .
O3 C59 H59A 111.4 . .
C60 C59 H59A 111.4 . .
O3 C59 H59B 111.4 . .
C60 C59 H59B 111.4 . .
H59A C59 H59B 109.2 . .
O4B C61 O4A 93.0(19) . .
O4B C61 C62 123(2) . .
O4A C61 C62 109(2) . .
C61 O4B H4B 109.5 . .
C61 O4A H4A 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 1.882(6) .
Fe1 O1 1.913(6) .
Fe1 N2 2.104(6) .
Fe1 N1 2.105(6) .
Fe1 N6 2.176(7) 4_554
Fe1 N3 2.216(6) .
C29 N5 1.280(10) .
C29 C28 1.465(11) .
C29 C30 1.522(11) .
N6 C32 1.312(10) .
N6 C33 1.352(10) .
N6 Fe1 2.176(7) 4_455
N3 C25 1.325(10) .
N3 C21 1.347(10) .
N1 C7 1.270(11) .
N1 C8 1.436(10) .
C30 C31 1.363(10) .
C30 C34 1.375(10) .
C23 C22 1.393(11) .
C23 C24 1.399(11) .
C23 C26 1.471(13) .
C24 C25 1.387(12) .
C24 H24 0.9500 .
C33 C34 1.361(12) .
C33 H33 0.9500 .
N5 N4 1.405(7) .
N2 C14 1.285(11) .
N2 C13 1.423(11) .
C25 H25 0.9500 .
C26 N4 1.264(11) .
C26 C27 1.461(12) .
C34 H34 0.9500 .
O1 C1 1.350(12) .
C32 C31 1.385(12) .
C32 H32 0.9500 .
C1 C6 1.366(14) .
C1 C2 1.430(13) .
B1 C46 1.562(15) .
B1 C53 1.593(14) .
B1 C35 1.666(13) .
B1 C47 1.677(13) .
C22 C21 1.387(11) .
C22 H22 0.9500 .
C21 H21 0.9500 .
C31 H31 0.9500 .
C13 C8 1.392(12) .
C13 C12 1.393(11) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C56 C57 1.346(15) .
C56 C55 1.373(16) .
C56 H56 0.9500 .
C8 C9 1.418(12) .
C6 C7 1.404(12) .
C6 C5 1.441(13) .
C20 O2 1.318(11) .
C20 C19 1.387(14) .
C20 C15 1.459(15) .
C46 C41 1.362(17) .
C46 C45 1.413(13) .
C51 C50 1.373(15) .
C51 C52 1.391(12) .
C51 H51 0.9500 .
C42 C41 1.42(2) .
C42 C43 1.42(2) .
C42 H42 0.9500 .
C47 C52 1.356(13) .
C47 C48 1.397(12) .
C52 H52 0.9500 .
C3 C4 1.381(18) .
C3 C2 1.397(16) .
C3 H3 0.9500 .
C43 C44 1.30(2) .
C43 H43 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C4 C5 1.338(15) .
C4 H4 0.9500 .
C40 C35 1.377(13) .
C40 C39 1.389(12) .
C40 H40 0.9500 .
C5 H5 0.9500 .
C38 C37 1.348(15) .
C38 C39 1.396(14) .
C38 H38 0.9500 .
C44 C45 1.408(16) .
C44 H44 0.9500 .
C53 C54 1.398(14) .
C53 C58 1.434(11) .
C36 C37 1.383(12) .
C36 C35 1.400(14) .
C36 H36 0.9500 .
C15 C16 1.405(14) .
C15 C14 1.406(14) .
C12 C11 1.371(16) .
C12 H12 0.9500 .
C39 H39 0.9500 .
C7 H7 0.9500 .
C58 C57 1.365(12) .
C58 H58 0.9500 .
C41 H41 0.9500 .
C37 H37 0.9500 .
C50 C49 1.336(15) .
C50 H50 0.9500 .
C48 C49 1.397(12) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C9 C10 1.396(14) .
C9 H9 0.9500 .
C54 C55 1.429(15) .
C54 H54 0.9500 .
C57 H57 0.9500 .
C16 C17 1.38(2) .
C16 H16 0.9500 .
C11 C10 1.306(16) .
C11 H11 0.9500 .
C10 H10 0.9500 .
C19 C18 1.402(18) .
C19 H19 0.9500 .
C45 H45 0.9500 .
C55 H55 0.9500 .
C2 H2 0.9500 .
C17 C18 1.42(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C14 H14 0.9500 .
O3 C59 1.49(2) .
O3 H3A 0.8400 .
C60 C59 1.52(2) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C61 O4B 1.48(3) .
C61 O4A 1.49(2) .
C61 C62 1.57(3) .
O4B H4B 0.8400 .
O4A H4A 0.8400 .
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
O4B H4B O1 0.84 2.51 3.31(3) 159.3
