#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:02:25 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716765.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_7716765
loop_
_publ_author_name
'Wang, Xuan'
'Zhang, Nan'
'Kou, Hui-Zhong'
_publ_section_title
;
 Substituent effects on spin-crossover Fe(II)N₄O₂
 pyrenylhydrazone complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16592
_journal_page_last               16597
_journal_paper_doi               10.1039/d4dt00904e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C54 H44 Fe N6 O4'
_chemical_formula_weight         896.80
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.151(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9572(5)
_cell_length_b                   8.8976(2)
_cell_length_c                   29.1652(7)
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.9490
_cell_measurement_theta_min      3.7960
_cell_volume                     4382.63(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15715
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.132
_diffrn_reflns_theta_min         3.832
_exptl_absorpt_coefficient_mu    3.207
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0492
_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)+(0.0550P)²+3.6268P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5643
_reflns_number_total             7190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00904e2.cif
_cod_data_source_block           exp_6954
_cod_depositor_comments
'Adding full bibliography for 7716761--7716766.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716765
_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.
;
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.783
_shelxl_version_number           2013-2
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
Fe1 Fe 0.25591(3) -0.05504(5) 0.50337(2) 0.02716(14) Uani 1 1 d . . . . .
N1 N 0.24271(19) 0.0396(3) 0.56848(9) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.14026(18) -0.0530(3) 0.50492(8) 0.0366(7) Uani 1 1 d . . . . .
N3 N 0.09259(17) -0.1041(3) 0.46657(9) 0.0383(7) Uani 1 1 d . . . . .
N4 N 0.30089(19) -0.2632(3) 0.53152(9) 0.0392(7) Uani 1 1 d . . . . .
N5 N 0.36717(17) -0.0496(3) 0.48971(9) 0.0351(6) Uani 1 1 d . . . . .
N6 N 0.39311(15) 0.0687(3) 0.46409(9) 0.0344(6) Uani 1 1 d . . . . .
O1 O 0.21733(14) -0.1434(3) 0.44256(7) 0.0391(6) Uani 1 1 d . . . . .
O2 O 0.26522(13) 0.1476(3) 0.47253(7) 0.0364(5) Uani 1 1 d . . . . .
O3 O 0.0141(2) -0.2320(8) 0.58575(14) 0.162(3) Uani 1 1 d . . . . .
O4 O 0.68656(16) 0.7832(3) 0.24200(8) 0.0472(6) Uani 1 1 d . . . . .
C1 C 0.3822(3) 0.0748(4) 0.59258(13) 0.0593(12) Uani 1 1 d . . . . .
H1A H 0.3962 -0.0320 0.5920 0.089 Uiso 1 1 calc R U . . .
H1B H 0.4155 0.1255 0.6171 0.089 Uiso 1 1 calc R U . . .
H1C H 0.3906 0.1206 0.5629 0.089 Uiso 1 1 calc R U . . .
C2 C 0.2976(3) 0.0905(4) 0.60137(12) 0.0517(11) Uani 1 1 d . . . . .
C3 C 0.2760(4) 0.1544(4) 0.64183(13) 0.0667(14) Uani 1 1 d . . . . .
H3A H 0.3160 0.1889 0.6643 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1980(4) 0.1686(5) 0.64976(13) 0.0775(17) Uani 1 1 d . . . . .
H4A H 0.1833 0.2118 0.6775 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1413(3) 0.1185(5) 0.61646(12) 0.0629(13) Uani 1 1 d . . . . .
H5A H 0.0866 0.1269 0.6209 0.075 Uiso 1 1 calc R U . . .
C6 C 0.1649(3) 0.0555(4) 0.57613(11) 0.0487(10) Uani 1 1 d . . . . .
C7 C 0.1083(2) 0.0060(4) 0.53916(11) 0.0445(9) Uani 1 1 d . . . . .
H7A H 0.0527 0.0161 0.5400 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1412(2) -0.1485(3) 0.43618(11) 0.0357(8) Uani 1 1 d . . . . .
C9 C 0.1055(2) -0.2106(4) 0.39182(11) 0.0353(8) Uani 1 1 d . . . . .
C10 C 0.0428(2) -0.3117(4) 0.39251(12) 0.0430(9) Uani 1 1 d . . . . .
H10A H 0.0221 -0.3334 0.4210 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0100(2) -0.3810(4) 0.35311(12) 0.0440(9) Uani 1 1 d . . . . .
H11A H -0.0321 -0.4506 0.3549 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0379(2) -0.3502(4) 0.31064(12) 0.0395(8) Uani 1 1 d . . . . .
C13 C 0.0061(2) -0.4203(4) 0.26846(13) 0.0474(9) Uani 1 1 d . . . . .
H13A H -0.0361 -0.4902 0.2695 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0338(2) -0.3905(4) 0.22800(13) 0.0483(9) Uani 1 1 d . . . . .
H14A H 0.0114 -0.4401 0.2011 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0972(2) -0.2847(4) 0.22447(11) 0.0420(8) Uani 1 1 d . . . . .
C16 C 0.1261(3) -0.2486(5) 0.18258(12) 0.0531(10) Uani 1 1 d . . . . .
H16A H 0.1051 -0.2975 0.1552 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1851(3) -0.1423(5) 0.18065(12) 0.0564(11) Uani 1 1 d . . . . .
H17A H 0.2039 -0.1183 0.1518 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2172(2) -0.0705(4) 0.21975(11) 0.0472(9) Uani 1 1 d . . . . .
H18A H 0.2574 0.0028 0.2176 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1909(2) -0.1044(4) 0.26271(11) 0.0368(8) Uani 1 1 d . . . . .
C20 C 0.2230(2) -0.0334(4) 0.30408(11) 0.0377(8) Uani 1 1 d . . . . .
H20A H 0.2635 0.0396 0.3025 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1975(2) -0.0672(4) 0.34543(11) 0.0341(7) Uani 1 1 d . . . . .
H21A H 0.2209 -0.0188 0.3723 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1351(2) -0.1757(3) 0.34948(10) 0.0328(7) Uani 1 1 d . . . . .
C23 C 0.10090(19) -0.2454(3) 0.30877(11) 0.0317(7) Uani 1 1 d . . . . .
C24 C 0.1304(2) -0.2126(4) 0.26534(10) 0.0345(7) Uani 1 1 d . . . . .
C25 C 0.1765(3) -0.3626(5) 0.55417(13) 0.0661(13) Uani 1 1 d . . . . .
H25A H 0.1656 -0.2780 0.5742 0.099 Uiso 1 1 calc R U . . .
H25B H 0.1565 -0.4556 0.5669 0.099 Uiso 1 1 calc R U . . .
H25C H 0.1502 -0.3455 0.5233 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2638(3) -0.3757(4) 0.55133(11) 0.0554(12) Uani 1 1 d . . . . .
C27 C 0.3059(4) -0.5020(5) 0.56830(14) 0.0825(19) Uani 1 1 d . . . . .
H27A H 0.2788 -0.5806 0.5823 0.099 Uiso 1 1 calc R U . . .
C28 C 0.3855(4) -0.5142(5) 0.56500(16) 0.0844(19) Uani 1 1 d . . . . .
H28A H 0.4141 -0.5983 0.5778 0.101 Uiso 1 1 calc R U . . .
C29 C 0.4235(3) -0.4033(4) 0.54288(14) 0.0624(13) Uani 1 1 d . . . . .
H29A H 0.4783 -0.4111 0.5390 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3798(2) -0.2786(4) 0.52627(11) 0.0421(9) Uani 1 1 d . . . . .
C31 C 0.4150(2) -0.1587(4) 0.50170(11) 0.0383(8) Uani 1 1 d . . . . .
H31A H 0.4688 -0.1599 0.4949 0.046 Uiso 1 1 calc R U . . .
C32 C 0.33301(19) 0.1644(4) 0.45672(10) 0.0316(7) Uani 1 1 d . . . . .
C33 C 0.34670(19) 0.3044(4) 0.43035(10) 0.0334(7) Uani 1 1 d . . . . .
C34 C 0.39905(19) 0.3173(4) 0.39553(10) 0.0319(7) Uani 1 1 d . . . . .
C35 C 0.4405(2) 0.1932(4) 0.37699(11) 0.0376(8) Uani 1 1 d . . . . .
H35A H 0.4325 0.0948 0.3883 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4905(2) 0.2127(4) 0.34394(11) 0.0385(8) Uani 1 1 d . . . . .
H36A H 0.5159 0.1273 0.3324 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5065(2) 0.3580(4) 0.32585(11) 0.0373(8) Uani 1 1 d . . . . .
C38 C 0.5594(2) 0.3813(4) 0.29247(12) 0.0432(8) Uani 1 1 d . . . . .
H38A H 0.5871 0.2982 0.2812 0.052 Uiso 1 1 calc R U . . .
C39 C 0.5719(2) 0.5232(4) 0.27562(13) 0.0458(9) Uani 1 1 d . . . . .
H39A H 0.6076 0.5365 0.2527 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5334(2) 0.6456(4) 0.29163(12) 0.0447(9) Uani 1 1 d . . . . .
H40A H 0.5433 0.7426 0.2798 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4799(2) 0.6296(4) 0.32502(11) 0.0377(8) Uani 1 1 d . . . . .
C42 C 0.4368(2) 0.7536(4) 0.34205(12) 0.0422(9) Uani 1 1 d . . . . .
H42A H 0.4454 0.8516 0.3305 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3853(2) 0.7357(4) 0.37338(12) 0.0422(9) Uani 1 1 d . . . . .
H43A H 0.3581 0.8207 0.3838 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3702(2) 0.5896(4) 0.39178(11) 0.0363(8) Uani 1 1 d . . . . .
C45 C 0.3158(2) 0.5704(4) 0.42434(11) 0.0375(8) Uani 1 1 d . . . . .
H45A H 0.2863 0.6539 0.4337 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3048(2) 0.4306(4) 0.44297(11) 0.0379(8) Uani 1 1 d . . . . .
H46A H 0.2674 0.4197 0.4651 0.045 Uiso 1 1 calc R U . . .
C47 C 0.41142(19) 0.4629(4) 0.37651(10) 0.0328(7) Uani 1 1 d . . . . .
C48 C 0.46581(19) 0.4832(4) 0.34244(11) 0.0339(7) Uani 1 1 d . . . . .
C49 C -0.0751(3) -0.3304(6) 0.52683(15) 0.0726(14) Uani 1 1 d . . . . .
H49A H -0.0279 -0.3396 0.5099 0.109 Uiso 1 1 calc R U . . .
H49B H -0.1121 -0.2588 0.5110 0.109 Uiso 1 1 calc R U . . .
H49C H -0.1007 -0.4287 0.5283 0.109 Uiso 1 1 calc R U . . .
C50 C -0.1127(2) -0.2742(5) 0.60700(14) 0.0538(10) Uani 1 1 d . . . . .
H50A H -0.0890 -0.2433 0.6374 0.081 Uiso 1 1 calc R U . . .
H50B H -0.1353 -0.3751 0.6090 0.081 Uiso 1 1 calc R U . . .
H50C H -0.1546 -0.2031 0.5963 0.081 Uiso 1 1 calc R U . . .
C51 C -0.0516(3) -0.2757(6) 0.57431(15) 0.0645(13) Uani 1 1 d . . . . .
C52 C 0.7792(3) 0.9030(5) 0.19839(14) 0.0536(10) Uani 1 1 d . . . . .
H52A H 0.7918 0.7998 0.1898 0.080 Uiso 1 1 calc R U . . .
H52B H 0.8266 0.9510 0.2135 0.080 Uiso 1 1 calc R U . . .
H52C H 0.7607 0.9598 0.1707 0.080 Uiso 1 1 calc R U . . .
C53 C 0.6899(2) 1.0477(4) 0.24893(13) 0.0460(9) Uani 1 1 d . . . . .
H53A H 0.6498 1.0308 0.2705 0.069 Uiso 1 1 calc R U . . .
H53B H 0.6675 1.1102 0.2233 0.069 Uiso 1 1 calc R U . . .
H53C H 0.7357 1.0989 0.2648 0.069 Uiso 1 1 calc R U . . .
C54 C 0.7155(2) 0.9003(4) 0.23079(11) 0.0370(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
N5 Fe1 N2 169.47(10) . . ?
N5 Fe1 O1 94.22(10) . . ?
N2 Fe1 O1 77.05(10) . . ?
N5 Fe1 O2 76.90(10) . . ?
N2 Fe1 O2 96.88(10) . . ?
O1 Fe1 O2 89.33(9) . . ?
N5 Fe1 N1 110.77(12) . . ?
N2 Fe1 N1 77.81(12) . . ?
O1 Fe1 N1 154.86(11) . . ?
O2 Fe1 N1 93.63(10) . . ?
N5 Fe1 N4 77.48(11) . . ?
N2 Fe1 N4 108.74(11) . . ?
O1 Fe1 N4 94.43(10) . . ?
O2 Fe1 N4 154.31(11) . . ?
N1 Fe1 N4 93.62(10) . . ?
C2 N1 C6 117.6(3) . . ?
C2 N1 Fe1 130.6(3) . . ?
C6 N1 Fe1 111.8(2) . . ?
C7 N2 N3 120.0(3) . . ?
C7 N2 Fe1 120.7(3) . . ?
N3 N2 Fe1 119.06(18) . . ?
C8 N3 N2 106.4(3) . . ?
C26 N4 C30 118.3(3) . . ?
C26 N4 Fe1 130.4(3) . . ?
C30 N4 Fe1 111.3(2) . . ?
C31 N5 N6 119.6(3) . . ?
C31 N5 Fe1 121.2(2) . . ?
N6 N5 Fe1 119.1(2) . . ?
C32 N6 N5 107.3(3) . . ?
C8 O1 Fe1 112.75(19) . . ?
C32 O2 Fe1 111.75(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.5(5) . . ?
N1 C2 C1 117.3(3) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
N1 C6 C5 122.3(4) . . ?
N1 C6 C7 115.6(3) . . ?
C5 C6 C7 122.0(4) . . ?
N2 C7 C6 113.9(3) . . ?
N2 C7 H7A 123.1 . . ?
C6 C7 H7A 123.1 . . ?
O1 C8 N3 124.7(3) . . ?
O1 C8 C9 117.7(3) . . ?
N3 C8 C9 117.6(3) . . ?
C10 C9 C22 119.1(3) . . ?
C10 C9 C8 118.7(3) . . ?
C22 C9 C8 122.1(3) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C23 118.7(3) . . ?
C11 C12 C13 122.9(3) . . ?
C23 C12 C13 118.4(3) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C24 119.1(4) . . ?
C16 C15 C14 122.5(3) . . ?
C24 C15 C14 118.5(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C24 119.1(3) . . ?
C18 C19 C20 122.3(3) . . ?
C24 C19 C20 118.7(3) . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C9 C22 C23 119.2(3) . . ?
C9 C22 C21 122.7(3) . . ?
C23 C22 C21 118.1(3) . . ?
C22 C23 C12 120.4(3) . . ?
C22 C23 C24 120.2(3) . . ?
C12 C23 C24 119.4(3) . . ?
C19 C24 C15 119.7(3) . . ?
C19 C24 C23 119.9(3) . . ?
C15 C24 C23 120.3(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 120.6(5) . . ?
N4 C26 C25 118.1(4) . . ?
C27 C26 C25 121.3(4) . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 H29A 120.7 . . ?
C30 C29 H29A 120.7 . . ?
N4 C30 C29 122.4(4) . . ?
N4 C30 C31 115.7(3) . . ?
C29 C30 C31 121.9(4) . . ?
N5 C31 C30 114.3(3) . . ?
N5 C31 H31A 122.9 . . ?
C30 C31 H31A 122.9 . . ?
O2 C32 N6 124.4(3) . . ?
O2 C32 C33 117.9(3) . . ?
N6 C32 C33 117.7(3) . . ?
C46 C33 C34 119.5(3) . . ?
C46 C33 C32 115.4(3) . . ?
C34 C33 C32 125.1(3) . . ?
C33 C34 C47 118.4(3) . . ?
C33 C34 C35 124.6(3) . . ?
C47 C34 C35 117.0(3) . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C37 122.1(3) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C38 C37 C48 119.0(3) . . ?
C38 C37 C36 123.0(3) . . ?
C48 C37 C36 118.0(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C40 C41 C48 118.8(3) . . ?
C40 C41 C42 123.1(3) . . ?
C48 C41 C42 118.1(3) . . ?
C43 C42 C41 122.1(3) . . ?
C43 C42 H42A 118.9 . . ?
C41 C42 H42A 118.9 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C45 C44 C47 119.5(3) . . ?
C45 C44 C43 121.1(3) . . ?
C47 C44 C43 119.4(3) . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C45 C46 C33 122.1(3) . . ?
C45 C46 H46A 118.9 . . ?
C33 C46 H46A 118.9 . . ?
C44 C47 C48 119.1(3) . . ?
C44 C47 C34 120.2(3) . . ?
C48 C47 C34 120.7(3) . . ?
C37 C48 C47 120.2(3) . . ?
C37 C48 C41 119.6(3) . . ?
C47 C48 C41 120.2(3) . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 C50 120.5(5) . . ?
O3 C51 C49 122.0(5) . . ?
C50 C51 C49 117.5(4) . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C54 C53 121.6(3) . . ?
O4 C54 C52 121.1(3) . . ?
C53 C54 C52 117.3(3) . . ?
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 N5 1.964(3) . ?
Fe1 N2 1.966(3) . ?
Fe1 O1 1.996(2) . ?
Fe1 O2 2.027(2) . ?
Fe1 N1 2.107(3) . ?
Fe1 N4 2.139(3) . ?
N1 C2 1.353(5) . ?
N1 C6 1.365(5) . ?
N2 C7 1.290(4) . ?
N2 N3 1.396(4) . ?
N3 C8 1.324(4) . ?
N4 C26 1.340(5) . ?
N4 C30 1.367(5) . ?
N5 C31 1.293(4) . ?
N5 N6 1.385(4) . ?
N6 C32 1.330(4) . ?
O1 C8 1.288(4) . ?
O2 C32 1.285(4) . ?
O3 C51 1.198(5) . ?
O4 C54 1.209(4) . ?
C1 C2 1.487(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(6) . ?
C3 C4 1.370(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.485(5) . ?
C9 C10 1.394(5) . ?
C9 C22 1.409(4) . ?
C10 C11 1.377(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11A 0.9500 . ?
C12 C23 1.422(5) . ?
C12 C13 1.440(5) . ?
C13 C14 1.336(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.439(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(5) . ?
C15 C24 1.424(5) . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.400(5) . ?
C18 H18A 0.9500 . ?
C19 C24 1.414(5) . ?
C19 C20 1.426(5) . ?
C20 C21 1.352(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.445(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.417(4) . ?
C23 C24 1.433(4) . ?
C25 C26 1.495(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.398(7) . ?
C27 C28 1.365(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.371(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.396(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.444(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.493(5) . ?
C33 C46 1.396(5) . ?
C33 C34 1.412(4) . ?
C34 C47 1.432(4) . ?
C34 C35 1.441(5) . ?
C35 C36 1.351(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.432(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.397(5) . ?
C37 C48 1.418(5) . ?
C38 C39 1.379(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.396(5) . ?
C40 H40A 0.9500 . ?
C41 C48 1.427(5) . ?
C41 C42 1.437(5) . ?
C42 C43 1.329(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.438(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.392(5) . ?
C44 C47 1.419(4) . ?
C45 C46 1.377(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.426(5) . ?
C49 C51 1.488(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.470(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C54 1.498(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.493(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
