#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/75/7127584.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_7127584
loop_
_publ_author_name
'Su, Qian-Qian'
'Yuan, Qiong'
'Wu, Xiao-Fan'
'Chen, Si-Huai'
'Xiang, Jing'
'Jin, Xin-Xin'
'Wang, Li-Xin'
'Wang, Bing-Wu'
'Gao, Song'
'Lau, Tai-Chu'
_publ_section_title
;
 Slow magnetic relaxation in structurally similar mononuclear 8-coordinate
 Fe(II) and Fe(III) compounds.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              781
_journal_page_last               784
_journal_paper_doi               10.1039/d0cc07004a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C76 H68 Fe N20 O4 P2'
_chemical_formula_weight         1443.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.013(2)
_cell_angle_beta                 103.982(2)
_cell_angle_gamma                95.7680(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0404(4)
_cell_length_b                   14.6915(4)
_cell_length_c                   19.3746(6)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.50
_cell_measurement_theta_min      2.54
_cell_volume                     3569.60(19)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32276
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.010
_diffrn_reflns_theta_min         3.268
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3116
_refine_ls_wR_factor_ref         0.3434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8867
_reflns_number_total             14328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07004a2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7127584--7127585.cif.'
_cod_original_cell_volume        3569.59(19)
_cod_database_code               7127584
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_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 0.75481(6) 0.52565(6) 0.72065(5) 0.0587(3) Uani 1 1 d . . . . .
N1 N 0.8780(3) 0.4627(3) 0.6619(3) 0.0551(10) Uani 1 1 d . . . . .
N2 N 0.9569(3) 0.4210(3) 0.6800(3) 0.0615(11) Uani 1 1 d . . . . .
N3 N 0.9997(3) 0.4024(3) 0.6243(3) 0.0679(12) Uani 1 1 d . . . . .
N4 N 0.9497(3) 0.4297(3) 0.5684(3) 0.0633(11) Uani 1 1 d . . . . .
N5 N 0.7318(3) 0.5368(3) 0.5928(2) 0.0521(9) Uani 1 1 d . . . . .
N6 N 0.6068(3) 0.5902(3) 0.6736(3) 0.0558(10) Uani 1 1 d . . . . .
N7 N 0.5241(5) 0.6137(4) 0.8412(4) 0.0893(18) Uani 1 1 d . . . . .
N8 N 0.5792(7) 0.5922(5) 0.8979(4) 0.107(2) Uani 1 1 d . . . . .
N9 N 0.6596(6) 0.5651(4) 0.8800(3) 0.094(2) Uani 1 1 d . . . . .
N10 N 0.6588(4) 0.5658(4) 0.8106(3) 0.0717(13) Uani 1 1 d . . . . .
N11 N 0.6400(3) 0.3729(4) 0.6500(3) 0.0645(12) Uani 1 1 d . . . . .
N12 N 0.5604(4) 0.3395(5) 0.5869(3) 0.0802(16) Uani 1 1 d . . . . .
N13 N 0.5250(4) 0.2465(6) 0.5728(3) 0.0896(18) Uani 1 1 d . . . . .
N14 N 0.5813(3) 0.2174(4) 0.6271(3) 0.0742(13) Uani 1 1 d . . . . .
N15 N 0.7920(3) 0.3967(3) 0.7738(2) 0.0541(9) Uani 1 1 d . . . . .
N16 N 0.9051(3) 0.5750(3) 0.8348(2) 0.0569(10) Uani 1 1 d . . . . .
N17 N 0.9583(5) 0.8226(4) 0.8364(4) 0.0911(17) Uani 1 1 d . . . . .
N18 N 0.8937(6) 0.8478(4) 0.7874(5) 0.099(2) Uani 1 1 d . . . . .
N19 N 0.8174(5) 0.7731(5) 0.7427(4) 0.0893(17) Uani 1 1 d . . . . .
N20 N 0.8332(4) 0.6947(4) 0.7630(3) 0.0664(11) Uani 1 1 d . . . . .
C1 C 0.8753(4) 0.4657(4) 0.5930(3) 0.0549(11) Uani 1 1 d . . . . .
C2 C 0.7997(3) 0.5088(4) 0.5551(3) 0.0522(10) Uani 1 1 d . . . . .
C3 C 0.7967(4) 0.5201(4) 0.4863(3) 0.0600(12) Uani 1 1 d . . . . .
H3 H 0.846599 0.501449 0.461741 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7201(4) 0.5588(4) 0.4544(3) 0.0642(13) Uani 1 1 d . . . . .
H4 H 0.715914 0.566684 0.407127 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6494(4) 0.5859(4) 0.4926(3) 0.0607(12) Uani 1 1 d . . . . .
H5 H 0.595379 0.611685 0.471238 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6581(4) 0.5751(4) 0.5621(3) 0.0552(11) Uani 1 1 d . . . . .
C7 C 0.5871(4) 0.6039(4) 0.6071(3) 0.0537(11) Uani 1 1 d . . . . .
C8 C 0.5042(4) 0.6440(4) 0.5828(3) 0.0624(13) Uani 1 1 d . . . . .
H8 H 0.492791 0.656332 0.536799 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4400(4) 0.6648(5) 0.6274(4) 0.0702(15) Uani 1 1 d . . . . .
H9 H 0.382562 0.690266 0.611737 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4599(4) 0.6485(4) 0.6948(4) 0.0702(15) Uani 1 1 d . . . . .
H10 H 0.415894 0.661919 0.725712 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5434(4) 0.6130(4) 0.7170(3) 0.0598(12) Uani 1 1 d . . . . .
C12 C 0.5740(5) 0.5969(4) 0.7889(4) 0.0670(14) Uani 1 1 d . . . . .
C13 C 0.6494(4) 0.2972(4) 0.6741(3) 0.0602(12) Uani 1 1 d . . . . .
C14 C 0.7300(4) 0.3078(4) 0.7416(3) 0.0544(11) Uani 1 1 d . . . . .
C15 C 0.7430(4) 0.2321(4) 0.7695(3) 0.0638(13) Uani 1 1 d . . . . .
H15 H 0.697245 0.170291 0.745934 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8243(4) 0.2502(5) 0.8321(3) 0.0657(14) Uani 1 1 d . . . . .
H16 H 0.835518 0.200748 0.852725 0.079 Uiso 1 1 calc R U . . .
C17 C 0.8894(4) 0.3408(4) 0.8649(3) 0.0637(13) Uani 1 1 d . . . . .
H17 H 0.945972 0.353819 0.907889 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8721(4) 0.4123(4) 0.8350(3) 0.0588(12) Uani 1 1 d . . . . .
C19 C 0.9378(4) 0.5119(4) 0.8655(3) 0.0583(12) Uani 1 1 d . . . . .
C20 C 1.0295(4) 0.5371(6) 0.9225(4) 0.0763(17) Uani 1 1 d . . . . .
H20 H 1.051314 0.491160 0.944241 0.092 Uiso 1 1 calc R U . . .
C21 C 1.0879(5) 0.6300(6) 0.9466(4) 0.089(2) Uani 1 1 d . . . . .
H21 H 1.151242 0.648098 0.984385 0.106 Uiso 1 1 calc R U . . .
C22 C 1.0539(5) 0.6956(6) 0.9156(4) 0.0802(19) Uani 1 1 d . . . . .
H22 H 1.092398 0.760446 0.932872 0.096 Uiso 1 1 calc R U . . .
C23 C 0.9617(4) 0.6662(4) 0.8582(3) 0.0647(13) Uani 1 1 d . . . . .
C24 C 0.9196(5) 0.7287(4) 0.8205(4) 0.0693(15) Uani 1 1 d . . . . .
P1 P 0.21026(9) 0.11444(10) 0.61113(8) 0.0545(3) Uani 1 1 d . . . . .
C25 C 0.1732(4) 0.1600(4) 0.5365(3) 0.0563(11) Uani 1 1 d . . . . .
C26 C 0.0904(4) 0.2055(4) 0.5289(3) 0.0591(12) Uani 1 1 d . . . . .
H26 H 0.051202 0.211939 0.563376 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0662(4) 0.2412(4) 0.4700(3) 0.0659(14) Uani 1 1 d . . . . .
H27 H 0.010920 0.273285 0.465140 0.079 Uiso 1 1 calc R U . . .
C28 C 0.1208(5) 0.2306(4) 0.4192(4) 0.0687(14) Uani 1 1 d . . . . .
H28 H 0.101881 0.253015 0.378270 0.082 Uiso 1 1 calc R U . . .
C29 C 0.2042(5) 0.1869(5) 0.4273(4) 0.0712(15) Uani 1 1 d . . . . .
H29 H 0.243448 0.181420 0.392929 0.085 Uiso 1 1 calc R U . . .
C30 C 0.2296(4) 0.1519(5) 0.4852(4) 0.0687(14) Uani 1 1 d . . . . .
H30 H 0.286292 0.121712 0.490290 0.082 Uiso 1 1 calc R U . . .
C31 C 0.2358(4) -0.0049(4) 0.5674(3) 0.0568(11) Uani 1 1 d . . . . .
C32 C 0.1640(4) -0.0748(4) 0.5016(3) 0.0626(13) Uani 1 1 d . . . . .
H32 H 0.102836 -0.057734 0.481261 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1810(4) -0.1683(4) 0.4657(4) 0.0675(14) Uani 1 1 d . . . . .
H33 H 0.131454 -0.215777 0.421926 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2726(4) -0.1918(4) 0.4950(4) 0.0653(13) Uani 1 1 d . . . . .
H34 H 0.285407 -0.255452 0.470648 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3435(4) -0.1240(4) 0.5582(4) 0.0649(14) Uani 1 1 d . . . . .
H35 H 0.405282 -0.140990 0.577220 0.078 Uiso 1 1 calc R U . . .
C36 C 0.3265(4) -0.0298(4) 0.5954(3) 0.0595(12) Uani 1 1 d . . . . .
H36 H 0.376324 0.016772 0.639487 0.071 Uiso 1 1 calc R U . . .
C37 C 0.3168(4) 0.1964(4) 0.6859(3) 0.0561(11) Uani 1 1 d . . . . .
C38 C 0.3425(5) 0.1877(5) 0.7578(4) 0.0772(17) Uani 1 1 d . . . . .
H38 H 0.304804 0.136260 0.765183 0.093 Uiso 1 1 calc R U . . .
C39 C 0.4209(5) 0.2521(6) 0.8172(4) 0.089(2) Uani 1 1 d . . . . .
H39 H 0.438355 0.244514 0.865158 0.106 Uiso 1 1 calc R U . . .
C40 C 0.4754(5) 0.3291(5) 0.8072(5) 0.0843(19) Uani 1 1 d . . . . .
H40 H 0.528999 0.375070 0.848681 0.101 Uiso 1 1 calc R U . . .
C41 C 0.4509(4) 0.3380(4) 0.7370(4) 0.0735(16) Uani 1 1 d . . . . .
H41 H 0.488674 0.389807 0.730098 0.088 Uiso 1 1 calc R U . . .
C42 C 0.3716(4) 0.2723(4) 0.6760(4) 0.0634(13) Uani 1 1 d . . . . .
H42 H 0.355203 0.279532 0.627842 0.076 Uiso 1 1 calc R U . . .
C43 C 0.1147(4) 0.1063(4) 0.6556(3) 0.0592(12) Uani 1 1 d . . . . .
C44 C 0.0875(4) 0.1940(4) 0.6952(4) 0.0666(14) Uani 1 1 d . . . . .
H44 H 0.120405 0.255448 0.697986 0.080 Uiso 1 1 calc R U . . .
C45 C 0.0124(5) 0.1917(5) 0.7305(4) 0.0783(17) Uani 1 1 d . . . . .
H45 H -0.009169 0.250554 0.754510 0.094 Uiso 1 1 calc R U . . .
C46 C -0.0306(5) 0.1015(5) 0.7302(4) 0.0832(19) Uani 1 1 d . . . . .
H46 H -0.081076 0.099440 0.754925 0.100 Uiso 1 1 calc R U . . .
C47 C -0.0008(5) 0.0157(5) 0.6943(4) 0.0768(16) Uani 1 1 d . . . . .
H47 H -0.029237 -0.044814 0.695833 0.092 Uiso 1 1 calc R U . . .
C48 C 0.0701(4) 0.0173(4) 0.6563(3) 0.0641(13) Uani 1 1 d . . . . .
H48 H 0.088779 -0.042541 0.630265 0.077 Uiso 1 1 calc R U . . .
P2 P 0.33554(10) -0.11954(10) 0.85655(8) 0.0564(3) Uani 1 1 d . . . . .
C49 C 0.4531(4) -0.1003(4) 0.8382(3) 0.0589(12) Uani 1 1 d . . . . .
C50 C 0.4640(4) -0.0460(5) 0.7928(3) 0.0691(14) Uani 1 1 d . . . . .
H50 H 0.413079 -0.012067 0.778824 0.083 Uiso 1 1 calc R U . . .
C51 C 0.5485(5) -0.0412(5) 0.7680(4) 0.0799(18) Uani 1 1 d . . . . .
H51 H 0.554516 -0.006223 0.735656 0.096 Uiso 1 1 calc R U . . .
C52 C 0.6250(5) -0.0886(6) 0.7913(4) 0.086(2) Uani 1 1 d . . . . .
H52 H 0.683015 -0.085676 0.774473 0.103 Uiso 1 1 calc R U . . .
C53 C 0.6162(4) -0.1390(5) 0.8381(4) 0.0770(17) Uani 1 1 d . . . . .
H53 H 0.669112 -0.169184 0.854821 0.092 Uiso 1 1 calc R U . . .
C54 C 0.5302(4) -0.1460(4) 0.8612(3) 0.0657(14) Uani 1 1 d . . . . .
H54 H 0.523977 -0.182226 0.892713 0.079 Uiso 1 1 calc R U . . .
C55 C 0.3451(4) -0.1688(4) 0.9303(3) 0.0582(12) Uani 1 1 d . . . . .
C56 C 0.3680(4) -0.2626(4) 0.9180(4) 0.0675(14) Uani 1 1 d . . . . .
H56 H 0.379476 -0.299890 0.871049 0.081 Uiso 1 1 calc R U . . .
C57 C 0.3737(4) -0.3001(5) 0.9739(4) 0.0777(17) Uani 1 1 d . . . . .
H57 H 0.392345 -0.362371 0.966550 0.093 Uiso 1 1 calc R U . . .
C58 C 0.3524(5) -0.2479(6) 1.0421(4) 0.0808(18) Uani 1 1 d . . . . .
H58 H 0.353306 -0.276101 1.079609 0.097 Uiso 1 1 calc R U . . .
C59 C 0.3302(5) -0.1553(5) 1.0543(4) 0.0765(17) Uani 1 1 d . . . . .
H59 H 0.316746 -0.119054 1.100700 0.092 Uiso 1 1 calc R U . . .
C60 C 0.3274(4) -0.1153(5) 0.9993(3) 0.0662(14) Uani 1 1 d . . . . .
H60 H 0.313399 -0.051025 1.008365 0.079 Uiso 1 1 calc R U . . .
C61 C 0.2930(4) -0.0059(4) 0.8851(3) 0.0592(12) Uani 1 1 d . . . . .
C62 C 0.3628(4) 0.0835(4) 0.9307(3) 0.0674(14) Uani 1 1 d . . . . .
H62 H 0.432707 0.084422 0.941912 0.081 Uiso 1 1 calc R U . . .
C63 C 0.3283(5) 0.1699(5) 0.9590(4) 0.0787(17) Uani 1 1 d . . . . .
H63 H 0.375022 0.230271 0.989531 0.094 Uiso 1 1 calc R U . . .
C64 C 0.2255(6) 0.1693(5) 0.9431(5) 0.088(2) Uani 1 1 d . . . . .
H64 H 0.202252 0.228712 0.962467 0.106 Uiso 1 1 calc R U . . .
C65 C 0.1584(5) 0.0813(5) 0.8990(5) 0.093(2) Uani 1 1 d . . . . .
H65 H 0.088587 0.080713 0.887906 0.111 Uiso 1 1 calc R U . . .
C66 C 0.1910(5) -0.0068(5) 0.8702(4) 0.0763(16) Uani 1 1 d . . . . .
H66 H 0.143743 -0.066995 0.840643 0.092 Uiso 1 1 calc R U . . .
C67 C 0.2441(4) -0.2072(4) 0.7706(3) 0.0558(11) Uani 1 1 d . . . . .
C68 C 0.1684(4) -0.2683(5) 0.7778(3) 0.0700(15) Uani 1 1 d . . . . .
H68 H 0.166578 -0.265783 0.827143 0.084 Uiso 1 1 calc R U . . .
C69 C 0.0948(4) -0.3337(4) 0.7116(3) 0.0659(14) Uani 1 1 d . . . . .
H69 H 0.041795 -0.374857 0.716026 0.079 Uiso 1 1 calc R U . . .
C70 C 0.0986(4) -0.3389(4) 0.6407(3) 0.0575(12) Uani 1 1 d . . . . .
H70 H 0.049056 -0.384535 0.595963 0.069 Uiso 1 1 calc R U . . .
C71 C 0.1739(4) -0.2783(4) 0.6340(3) 0.0607(12) Uani 1 1 d . . . . .
H71 H 0.175123 -0.281368 0.584416 0.073 Uiso 1 1 calc R U . . .
C72 C 0.2478(4) -0.2127(4) 0.6984(3) 0.0560(11) Uani 1 1 d . . . . .
H72 H 0.300514 -0.171962 0.693213 0.067 Uiso 1 1 calc R U . . .
O1 O 1.2034(3) 0.4007(3) 0.6842(3) 0.0729(11) Uani 1 1 d . . . . .
H1 H 1.143331 0.400625 0.663976 0.109 Uiso 1 1 calc R U . . .
C73 C 1.2391(6) 0.4778(6) 0.7557(4) 0.104(3) Uani 1 1 d . . . . .
H73A H 1.256805 0.539875 0.749041 0.156 Uiso 1 1 calc R U . . .
H73B H 1.298563 0.464939 0.786703 0.156 Uiso 1 1 calc R U . . .
H73C H 1.187078 0.483118 0.781935 0.156 Uiso 1 1 calc R U . . .
O2 O 0.5579(4) 0.0397(4) 0.6392(3) 0.0915(14) Uani 1 1 d . . . . .
H2 H 0.551453 0.091091 0.630235 0.137 Uiso 1 1 calc R U . . .
C74 C 0.6103(6) -0.0164(5) 0.5921(4) 0.0855(19) Uani 1 1 d . . . . .
H74A H 0.568358 -0.043161 0.538396 0.128 Uiso 1 1 calc R U . . .
H74B H 0.626719 -0.070946 0.607887 0.128 Uiso 1 1 calc R U . . .
H74C H 0.672206 0.025914 0.597126 0.128 Uiso 1 1 calc R U . . .
O3 O 0.8794(4) 1.0440(4) 0.8620(3) 0.0937(14) Uani 1 1 d . . . . .
H3A H 0.883061 0.988952 0.831239 0.140 Uiso 1 1 calc R U . . .
C75 C 0.9001(8) 1.0436(7) 0.9356(5) 0.117(3) Uani 1 1 d . . . . .
H75A H 0.879400 0.976254 0.932517 0.176 Uiso 1 1 calc R U . . .
H75B H 0.863427 1.087672 0.964656 0.176 Uiso 1 1 calc R U . . .
H75C H 0.972219 1.066506 0.961517 0.176 Uiso 1 1 calc R U . . .
O4 O 0.8250(8) 0.5874(9) 1.0132(4) 0.188(4) Uani 1 1 d . . . . .
H4A H 0.787938 0.578376 0.969352 0.281 Uiso 1 1 calc R U . . .
C76 C 0.7631(12) 0.5813(10) 1.0629(7) 0.171(6) Uani 1 1 d . . . . .
H76A H 0.695023 0.587412 1.039851 0.256 Uiso 1 1 calc R U . . .
H76B H 0.791848 0.635002 1.113479 0.256 Uiso 1 1 calc R U . . .
H76C H 0.761095 0.517547 1.068737 0.256 Uiso 1 1 calc R U . . .
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'
Fe Fe -1.1336 3.1974 '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'
P P 0.2955 0.4335 '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'
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
N11 Fe1 N20 161.25(16) . . ?
N11 Fe1 N1 90.96(15) . . ?
N20 Fe1 N1 94.74(16) . . ?
N11 Fe1 N10 88.96(17) . . ?
N20 Fe1 N10 91.60(17) . . ?
N1 Fe1 N10 160.27(16) . . ?
C1 N1 N2 105.0(4) . . ?
C1 N1 Fe1 118.9(3) . . ?
N2 N1 Fe1 136.2(4) . . ?
N3 N2 N1 108.5(4) . . ?
N2 N3 N4 110.3(4) . . ?
C1 N4 N3 104.3(5) . . ?
C6 N5 C2 118.8(4) . . ?
C7 N6 C11 118.7(4) . . ?
N8 N7 C12 105.1(7) . . ?
N9 N8 N7 108.7(6) . . ?
N8 N9 N10 110.8(7) . . ?
C12 N10 N9 103.1(6) . . ?
C12 N10 Fe1 116.7(4) . . ?
N9 N10 Fe1 140.1(5) . . ?
N12 N11 C13 106.4(5) . . ?
N12 N11 Fe1 134.6(4) . . ?
C13 N11 Fe1 119.1(3) . . ?
N13 N12 N11 108.0(5) . . ?
N12 N13 N14 110.1(5) . . ?
C13 N14 N13 104.5(6) . . ?
C14 N15 C18 117.8(4) . . ?
C19 N16 C23 119.7(5) . . ?
N18 N17 C24 104.3(6) . . ?
N17 N18 N19 111.4(6) . . ?
N18 N19 N20 107.5(6) . . ?
C24 N20 N19 104.5(5) . . ?
C24 N20 Fe1 118.1(4) . . ?
N19 N20 Fe1 137.3(5) . . ?
N4 C1 N1 111.9(5) . . ?
N4 C1 C2 127.3(5) . . ?
N1 C1 C2 120.7(4) . . ?
N5 C2 C3 122.3(5) . . ?
N5 C2 C1 114.0(4) . . ?
C3 C2 C1 123.7(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N5 C6 C5 121.7(5) . . ?
N5 C6 C7 115.3(4) . . ?
C5 C6 C7 123.0(5) . . ?
N6 C7 C8 121.4(5) . . ?
N6 C7 C6 115.6(4) . . ?
C8 C7 C6 122.9(5) . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N6 C11 C10 122.2(5) . . ?
N6 C11 C12 113.6(5) . . ?
C10 C11 C12 124.2(5) . . ?
N7 C12 N10 112.3(6) . . ?
N7 C12 C11 125.0(6) . . ?
N10 C12 C11 122.7(5) . . ?
N14 C13 N11 111.0(5) . . ?
N14 C13 C14 128.0(6) . . ?
N11 C13 C14 121.0(5) . . ?
N15 C14 C15 123.2(5) . . ?
N15 C14 C13 113.4(4) . . ?
C15 C14 C13 123.5(5) . . ?
C16 C15 C14 117.8(6) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N15 C18 C17 121.8(5) . . ?
N15 C18 C19 114.0(5) . . ?
C17 C18 C19 124.2(5) . . ?
N16 C19 C20 121.8(5) . . ?
N16 C19 C18 116.3(4) . . ?
C20 C19 C18 121.9(5) . . ?
C21 C20 C19 118.9(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N16 C23 C22 120.8(6) . . ?
N16 C23 C24 115.3(5) . . ?
C22 C23 C24 124.0(6) . . ?
N17 C24 N20 112.4(6) . . ?
N17 C24 C23 126.4(6) . . ?
N20 C24 C23 121.2(5) . . ?
C43 P1 C31 110.3(2) . . ?
C43 P1 C25 111.5(2) . . ?
C31 P1 C25 106.6(3) . . ?
C43 P1 C37 105.7(2) . . ?
C31 P1 C37 111.9(2) . . ?
C25 P1 C37 110.9(2) . . ?
C30 C25 C26 119.2(5) . . ?
C30 C25 P1 119.0(4) . . ?
C26 C25 P1 121.9(4) . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 119.0(5) . . ?
C36 C31 P1 121.8(4) . . ?
C32 C31 P1 119.2(4) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.6(5) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C42 C37 C38 119.0(5) . . ?
C42 C37 P1 121.3(4) . . ?
C38 C37 P1 119.6(4) . . ?
C39 C38 C37 121.0(6) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.8(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.6(6) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 119.5(6) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C48 C43 C44 119.1(5) . . ?
C48 C43 P1 122.8(4) . . ?
C44 C43 P1 118.0(4) . . ?
C45 C44 C43 120.3(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.1(6) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.2(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.5(6) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C61 P2 C49 110.1(3) . . ?
C61 P2 C55 109.3(3) . . ?
C49 P2 C55 111.2(2) . . ?
C61 P2 C67 108.9(2) . . ?
C49 P2 C67 109.7(2) . . ?
C55 P2 C67 107.6(2) . . ?
C54 C49 C50 119.2(5) . . ?
C54 C49 P2 121.7(4) . . ?
C50 C49 P2 118.7(4) . . ?
C51 C50 C49 120.5(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.4(7) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.3(6) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.3(6) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.2(6) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C60 C55 C56 119.5(5) . . ?
C60 C55 P2 120.5(5) . . ?
C56 C55 P2 120.0(4) . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.8(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 119.5(6) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.1(6) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 120.3(6) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
C66 C61 C62 119.9(5) . . ?
C66 C61 P2 119.9(4) . . ?
C62 C61 P2 119.8(4) . . ?
C63 C62 C61 119.3(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 119.2(6) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 121.3(6) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 119.6(6) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C72 120.3(5) . . ?
C68 C67 P2 118.8(4) . . ?
C72 C67 P2 121.0(4) . . ?
C67 C68 C69 119.1(5) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.1(5) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 120.9(5) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 119.1(5) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
C73 O1 H1 109.5 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 O2 H2 109.5 . . ?
O2 C74 H74A 109.5 . . ?
O2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 O3 H3A 109.5 . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O4 H4A 109.5 . . ?
O4 C76 H76A 109.5 . . ?
O4 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O4 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
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 N11 2.369(5) . ?
Fe1 N20 2.381(5) . ?
Fe1 N1 2.386(4) . ?
Fe1 N10 2.407(5) . ?
N1 C1 1.343(7) . ?
N1 N2 1.350(5) . ?
N2 N3 1.321(7) . ?
N3 N4 1.347(7) . ?
N4 C1 1.332(6) . ?
N5 C6 1.339(6) . ?
N5 C2 1.349(6) . ?
N6 C7 1.340(6) . ?
N6 C11 1.356(6) . ?
N7 N8 1.334(9) . ?
N7 C12 1.336(8) . ?
N8 N9 1.318(10) . ?
N9 N10 1.347(7) . ?
N10 C12 1.341(8) . ?
N11 N12 1.342(6) . ?
N11 C13 1.352(7) . ?
N12 N13 1.315(9) . ?
N13 N14 1.373(8) . ?
N14 C13 1.319(7) . ?
N15 C14 1.343(7) . ?
N15 C18 1.358(6) . ?
N16 C19 1.324(7) . ?
N16 C23 1.353(7) . ?
N17 N18 1.325(9) . ?
N17 C24 1.331(8) . ?
N18 N19 1.329(9) . ?
N19 N20 1.360(7) . ?
N20 C24 1.344(8) . ?
C1 C2 1.464(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.478(7) . ?
C7 C8 1.409(7) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.462(8) . ?
C13 C14 1.459(7) . ?
C14 C15 1.403(7) . ?
C15 C16 1.376(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.488(8) . ?
C19 C20 1.397(7) . ?
C20 C21 1.380(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.443(9) . ?
P1 C43 1.776(6) . ?
P1 C31 1.782(5) . ?
P1 C25 1.783(5) . ?
P1 C37 1.784(5) . ?
C25 C30 1.396(8) . ?
C25 C26 1.399(7) . ?
C26 C27 1.398(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.395(7) . ?
C31 C32 1.405(7) . ?
C32 C33 1.386(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.386(7) . ?
C37 C38 1.406(8) . ?
C38 C39 1.365(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.397(8) . ?
C43 C44 1.399(7) . ?
C44 C45 1.391(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
P2 C61 1.782(6) . ?
P2 C49 1.787(5) . ?
P2 C55 1.793(6) . ?
P2 C67 1.802(5) . ?
C49 C54 1.392(8) . ?
C49 C50 1.397(8) . ?
C50 C51 1.387(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.396(8) . ?
C55 C56 1.400(8) . ?
C56 C57 1.362(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.402(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.376(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.388(8) . ?
C61 C62 1.413(8) . ?
C62 C63 1.386(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.386(8) . ?
C67 C72 1.389(7) . ?
C68 C69 1.397(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.363(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O1 C73 1.389(8) . ?
O1 H1 0.8400 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O2 C74 1.409(8) . ?
O2 H2 0.8400 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O3 C75 1.386(10) . ?
O3 H3A 0.8400 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O4 C76 1.462(14) . ?
O4 H4A 0.8400 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352411
