#------------------------------------------------------------------------------
#$Date: 2021-03-26 00:15:10 +0200 (Fri, 26 Mar 2021) $
#$Revision: 263325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518579.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_4518579
loop_
_publ_author_name
'Wang, Kuaibing'
'Wang, Saier'
'Liu, Jiadi'
'Guo, Yuxuan'
'Mao, Feifei'
'Wu, Hua'
'Zhang, Qichun'
_publ_section_title
;
 Fe-Based Coordination Polymers as Battery-Type Electrodes in
 Semi-Solid-State Battery-Supercapacitor Hybrid Devices.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.1c01339
_journal_year                    2021
_chemical_formula_sum            'C38 H26 Fe N7 O6'
_chemical_formula_weight         732.30
_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-2014/7
_cell_angle_alpha                95.258(3)
_cell_angle_beta                 100.869(3)
_cell_angle_gamma                92.228(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0590(3)
_cell_length_b                   11.0010(4)
_cell_length_c                   17.3850(6)
_cell_measurement_reflns_used    8529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      4.8
_cell_volume                     1691.52(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29468
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.787
_diffrn_reflns_theta_min         4.801
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ' BROWN'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0380
_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)+(0.0602P)²+0.4851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6922
_reflns_number_total             8529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c01339_si_002.cif
_cod_data_source_block           FeSC1
_cod_database_code               4518579
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
'ï¼› ? ï¼›'
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 0.63072(2) 0.93746(2) 0.42049(2) 0.02803(8) Uani 1 1 d . . . . .
C1 C 1.80512(18) 0.56736(15) -0.00865(10) 0.0329(3) Uani 1 1 d . . . . .
C2 C 1.65658(17) 0.62243(15) -0.01335(10) 0.0302(3) Uani 1 1 d . . . . .
C3 C 1.59317(19) 0.64052(17) 0.05334(10) 0.0346(4) Uani 1 1 d . . . . .
H3 H 1.6450 0.6205 0.1015 0.042 Uiso 1 1 calc R U . . .
C4 C 1.37412(17) 0.71869(15) -0.02374(9) 0.0274(3) Uani 1 1 d . . . . .
C5 C 1.4403(2) 0.70331(19) -0.09030(10) 0.0388(4) Uani 1 1 d . . . . .
H5 H 1.3897 0.7250 -0.1383 0.047 Uiso 1 1 calc R U . . .
C6 C 1.5806(2) 0.65588(19) -0.08483(11) 0.0395(4) Uani 1 1 d . . . . .
H6 H 1.6244 0.6463 -0.1291 0.047 Uiso 1 1 calc R U . . .
C7 C 1.45281(18) 0.68836(17) 0.04803(9) 0.0334(4) Uani 1 1 d . . . . .
H7 H 1.4108 0.7003 0.0928 0.040 Uiso 1 1 calc R U . . .
C8 C 1.02836(17) 0.82953(14) 0.02617(8) 0.0247(3) Uani 1 1 d . . . . .
C9 C 1.22059(17) 0.76481(14) -0.03056(9) 0.0258(3) Uani 1 1 d . . . . .
C10 C 1.00846(17) 0.82238(14) -0.10600(8) 0.0249(3) Uani 1 1 d . . . . .
C11 C 0.96076(17) 0.85186(14) 0.09716(8) 0.0253(3) Uani 1 1 d . . . . .
C12 C 1.03559(19) 0.82165(17) 0.17000(9) 0.0332(4) Uani 1 1 d . . . . .
H12 H 1.1297 0.7892 0.1744 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9704(2) 0.83977(17) 0.23587(9) 0.0345(4) Uani 1 1 d . . . . .
H13 H 1.0211 0.8197 0.2843 0.041 Uiso 1 1 calc R U . . .
C14 C 0.82943(18) 0.88790(15) 0.22962(9) 0.0288(3) Uani 1 1 d . . . . .
C15 C 0.75462(18) 0.91907(16) 0.15736(9) 0.0320(3) Uani 1 1 d . . . . .
H15 H 0.6607 0.9520 0.1532 0.038 Uiso 1 1 calc R U . . .
C16 C 0.82005(18) 0.90114(16) 0.09130(9) 0.0299(3) Uani 1 1 d . . . . .
H16 H 0.7698 0.9221 0.0430 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7580(2) 0.90592(16) 0.30122(9) 0.0331(3) Uani 1 1 d . . . . .
C18 C 0.77820(18) 0.88834(17) -0.19160(9) 0.0322(3) Uani 1 1 d . . . . .
H18 H 0.7341 0.9004 -0.1475 0.039 Uiso 1 1 calc R U . . .
C19 C 0.92159(17) 0.84368(14) -0.18408(8) 0.0259(3) Uani 1 1 d . . . . .
C20 C 0.98546(19) 0.82294(17) -0.25104(9) 0.0329(4) Uani 1 1 d . . . . .
H20 H 1.0806 0.7924 -0.2468 0.040 Uiso 1 1 calc R U . . .
C21 C 0.90670(19) 0.84799(17) -0.32377(9) 0.0343(4) Uani 1 1 d . . . . .
H21 H 0.9490 0.8331 -0.3682 0.041 Uiso 1 1 calc R U . . .
C22 C 0.76521(17) 0.89510(15) -0.33087(8) 0.0272(3) Uani 1 1 d . . . . .
C23 C 0.70073(18) 0.91495(17) -0.26431(9) 0.0330(4) Uani 1 1 d . . . . .
H23 H 0.6058 0.9460 -0.2687 0.040 Uiso 1 1 calc R U . . .
C24 C 0.68446(17) 0.92937(15) -0.40902(9) 0.0284(3) Uani 1 1 d . . . . .
C27 C 0.8140(3) 1.30704(19) 0.43038(13) 0.0525(5) Uani 1 1 d . . . . .
H27 H 0.8175 1.3837 0.4120 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7075(3) 1.2167(2) 0.40490(13) 0.0509(5) Uani 1 1 d . . . . .
H28 H 0.6243 1.2205 0.3648 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8668(2) 1.15051(16) 0.49636(10) 0.0348(4) Uani 1 1 d . . . . .
H29 H 0.9159 1.1007 0.5323 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0518(2) 1.32973(18) 0.53541(11) 0.0396(4) Uani 1 1 d . . . . .
H30A H 1.0855 1.3916 0.5052 0.048 Uiso 1 1 calc R U . . .
H30B H 1.1307 1.2727 0.5448 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0301(2) 1.39079(16) 0.61383(11) 0.0364(4) Uani 1 1 d . . . . .
C32 C 1.1556(2) 1.4268(2) 0.67212(12) 0.0463(4) Uani 1 1 d . . . . .
H32 H 1.2513 1.4105 0.6632 0.056 Uiso 1 1 calc R U . . .
C33 C 1.1392(3) 1.4865(2) 0.74308(13) 0.0535(5) Uani 1 1 d . . . . .
H33 H 1.2240 1.5118 0.7812 0.064 Uiso 1 1 calc R U . . .
C34 C 0.9976(3) 1.50907(19) 0.75782(12) 0.0497(5) Uani 1 1 d . . . . .
H34 H 0.9875 1.5507 0.8054 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8716(2) 1.46988(18) 0.70208(12) 0.0449(4) Uani 1 1 d . . . . .
C36 C 0.8887(2) 1.41193(18) 0.62934(12) 0.0426(4) Uani 1 1 d . . . . .
H36 H 0.8038 1.3874 0.5910 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7167(3) 1.4911(2) 0.72076(15) 0.0627(6) Uani 1 1 d . . . . .
H37A H 0.7162 1.4723 0.7742 0.075 Uiso 1 1 calc R U . . .
H37B H 0.6969 1.5768 0.7181 0.075 Uiso 1 1 calc R U . . .
N1 N 1.16800(15) 0.78855(13) 0.03603(7) 0.0293(3) Uani 1 1 d . . . . .
N2 N 0.94524(14) 0.84948(13) -0.04310(7) 0.0267(3) Uani 1 1 d . . . . .
N3 N 1.14520(15) 0.77877(13) -0.10273(7) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.91668(17) 1.26433(14) 0.48876(8) 0.0357(3) Uani 1 1 d . . . . .
N5 N 0.73954(17) 1.11787(14) 0.44667(8) 0.0363(3) Uani 1 1 d . . . . .
O1 O 1.85826(16) 0.54675(15) -0.07003(9) 0.0507(4) Uani 1 1 d . . . . .
O2 O 1.87206(15) 0.54232(15) 0.05893(9) 0.0486(3) Uani 1 1 d . . . . .
O3 O 0.73318(15) 0.89086(13) -0.46957(7) 0.0401(3) Uani 1 1 d . . . . .
O4 O 0.57748(15) 0.99588(16) -0.40964(8) 0.0510(4) Uani 1 1 d . . . . .
O5 O 0.82959(15) 0.88385(13) 0.36696(7) 0.0399(3) Uani 1 1 d . . . . .
O6 O 0.62594(15) 0.94172(14) 0.29298(8) 0.0453(3) Uani 1 1 d . . . . .
N6 N 0.59715(19) 1.41709(16) 0.66720(10) 0.0460(4) Uani 1 1 d . . . . .
C26 C 0.5619(2) 1.2973(2) 0.66788(12) 0.0470(5) Uani 1 1 d . . . . .
H26 H 0.5991 1.2524 0.7094 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5234(3) 1.4490(2) 0.59584(14) 0.0544(5) Uani 1 1 d . . . . .
H25 H 0.5261 1.5257 0.5775 0.065 Uiso 1 1 calc R U . . .
N7 N 0.46961(18) 1.25090(16) 0.60372(10) 0.0424(4) Uani 1 1 d . . . . .
C38 C 0.4463(2) 1.3463(2) 0.55777(13) 0.0498(5) Uani 1 1 d . . . . .
H38 H 0.3862 1.3410 0.5078 0.060 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 0.0030 0.0020 '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 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
O4 Fe1 O3 117.87(5) 2_675 1_556 ?
O4 Fe1 N5 92.25(7) 2_675 . ?
O3 Fe1 N5 90.58(6) 1_556 . ?
O4 Fe1 N7 90.53(7) 2_675 2_676 ?
O3 Fe1 N7 87.30(6) 1_556 2_676 ?
N5 Fe1 N7 177.07(6) . 2_676 ?
O4 Fe1 O6 91.29(5) 2_675 . ?
O3 Fe1 O6 150.64(5) 1_556 . ?
N5 Fe1 O6 91.68(6) . . ?
N7 Fe1 O6 89.17(6) 2_676 . ?
O4 Fe1 O5 150.00(5) 2_675 . ?
O3 Fe1 O5 92.13(5) 1_556 . ?
N5 Fe1 O5 86.71(5) . . ?
N7 Fe1 O5 91.34(6) 2_676 . ?
O6 Fe1 O5 58.81(5) . . ?
O4 Fe1 C17 120.76(5) 2_675 . ?
O3 Fe1 C17 121.35(5) 1_556 . ?
N5 Fe1 C17 88.89(6) . . ?
N7 Fe1 C17 90.48(6) 2_676 . ?
O6 Fe1 C17 29.51(5) . . ?
O5 Fe1 C17 29.30(5) . . ?
O1 C1 O2 123.11(15) . . ?
O1 C1 C2 119.70(15) . . ?
O2 C1 C2 117.18(15) . . ?
C3 C2 C6 119.75(14) . . ?
C3 C2 C1 120.35(15) . . ?
C6 C2 C1 119.90(15) . . ?
C7 C3 C2 120.03(15) . . ?
C7 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C7 C4 C5 119.15(14) . . ?
C7 C4 C9 120.82(13) . . ?
C5 C4 C9 120.02(13) . . ?
C6 C5 C4 120.18(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C2 120.28(15) . . ?
C5 C6 H6 119.9 . . ?
C2 C6 H6 119.9 . . ?
C3 C7 C4 120.56(15) . . ?
C3 C7 H7 119.7 . . ?
C4 C7 H7 119.7 . . ?
N2 C8 N1 124.72(13) . . ?
N2 C8 C11 117.68(13) . . ?
N1 C8 C11 117.59(12) . . ?
N3 C9 N1 125.00(13) . . ?
N3 C9 C4 117.41(13) . . ?
N1 C9 C4 117.59(13) . . ?
N3 C10 N2 124.50(13) . . ?
N3 C10 C19 117.88(12) . . ?
N2 C10 C19 117.62(13) . . ?
C16 C11 C12 119.35(13) . . ?
C16 C11 C8 120.16(13) . . ?
C12 C11 C8 120.48(13) . . ?
C13 C12 C11 120.37(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.10(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.87(14) . . ?
C15 C14 C17 120.19(14) . . ?
C13 C14 C17 119.94(14) . . ?
C14 C15 C16 120.04(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.26(14) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O5 C17 O6 121.51(14) . . ?
O5 C17 C14 119.76(15) . . ?
O6 C17 C14 118.72(15) . . ?
O5 C17 Fe1 61.64(8) . . ?
O6 C17 Fe1 59.88(8) . . ?
C14 C17 Fe1 178.59(13) . . ?
C23 C18 C19 120.52(13) . . ?
C23 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.33(13) . . ?
C18 C19 C10 120.74(13) . . ?
C20 C19 C10 119.90(13) . . ?
C21 C20 C19 119.93(14) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.66(14) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.52(13) . . ?
C21 C22 C24 120.40(13) . . ?
C23 C22 C24 120.03(13) . . ?
C18 C23 C22 120.01(14) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O4 C24 O3 124.21(14) . . ?
O4 C24 C22 118.11(14) . . ?
O3 C24 C22 117.65(14) . . ?
C28 C27 N4 106.62(17) . . ?
C28 C27 H27 126.7 . . ?
N4 C27 H27 126.7 . . ?
C27 C28 N5 109.96(18) . . ?
C27 C28 H28 125.0 . . ?
N5 C28 H28 125.0 . . ?
N5 C29 N4 111.72(15) . . ?
N5 C29 H29 124.1 . . ?
N4 C29 H29 124.1 . . ?
N4 C30 C31 113.98(15) . . ?
N4 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N4 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C36 C31 C32 118.82(18) . . ?
C36 C31 C30 121.88(17) . . ?
C32 C31 C30 119.30(17) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 C37 119.19(19) . . ?
C36 C35 C37 121.43(19) . . ?
C31 C36 C35 120.80(19) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N6 C37 C35 112.81(17) . . ?
N6 C37 H37A 109.0 . . ?
C35 C37 H37A 109.0 . . ?
N6 C37 H37B 109.0 . . ?
C35 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C9 N1 C8 114.92(12) . . ?
C8 N2 C10 115.44(12) . . ?
C9 N3 C10 115.38(12) . . ?
C29 N4 C27 106.56(16) . . ?
C29 N4 C30 126.11(15) . . ?
C27 N4 C30 127.31(16) . . ?
C29 N5 C28 105.13(16) . . ?
C29 N5 Fe1 126.99(12) . . ?
C28 N5 Fe1 126.81(13) . . ?
C24 O3 Fe1 120.00(11) . 1_554 ?
C24 O4 Fe1 164.74(15) . 2_675 ?
C17 O5 Fe1 89.06(10) . . ?
C17 O6 Fe1 90.61(10) . . ?
C26 N6 C25 106.21(18) . . ?
C26 N6 C37 127.0(2) . . ?
C25 N6 C37 125.2(2) . . ?
N7 C26 N6 112.65(19) . . ?
N7 C26 H26 123.7 . . ?
N6 C26 H26 123.7 . . ?
C38 C25 N6 106.2(2) . . ?
C38 C25 H25 126.9 . . ?
N6 C25 H25 126.9 . . ?
C26 N7 C38 104.83(18) . . ?
C26 N7 Fe1 126.47(14) . 2_676 ?
C38 N7 Fe1 128.66(14) . 2_676 ?
C25 C38 N7 110.1(2) . . ?
C25 C38 H38 124.9 . . ?
N7 C38 H38 124.9 . . ?
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 O4 2.0322(13) 2_675 ?
Fe1 O3 2.0797(12) 1_556 ?
Fe1 N5 2.1520(16) . ?
Fe1 N7 2.2015(17) 2_676 ?
Fe1 O6 2.2139(13) . ?
Fe1 O5 2.2524(12) . ?
Fe1 C17 2.5594(15) . ?
C1 O1 1.257(2) . ?
C1 O2 1.276(2) . ?
C1 C2 1.488(2) . ?
C2 C3 1.390(2) . ?
C2 C6 1.391(2) . ?
C3 C7 1.385(2) . ?
C3 H3 0.9300 . ?
C4 C7 1.391(2) . ?
C4 C5 1.400(2) . ?
C4 C9 1.487(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.3360(18) . ?
C8 N1 1.3452(19) . ?
C8 C11 1.4831(19) . ?
C9 N3 1.3359(18) . ?
C9 N1 1.3409(19) . ?
C10 N3 1.3389(19) . ?
C10 N2 1.3425(18) . ?
C10 C19 1.4787(19) . ?
C11 C16 1.394(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(2) . ?
C14 C17 1.509(2) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O5 1.253(2) . ?
C17 O6 1.261(2) . ?
C18 C23 1.388(2) . ?
C18 C19 1.394(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(2) . ?
C22 C24 1.505(2) . ?
C23 H23 0.9300 . ?
C24 O4 1.236(2) . ?
C24 O3 1.2610(19) . ?
C27 C28 1.340(3) . ?
C27 N4 1.372(2) . ?
C27 H27 0.9300 . ?
C28 N5 1.373(2) . ?
C28 H28 0.9300 . ?
C29 N5 1.319(2) . ?
C29 N4 1.341(2) . ?
C29 H29 0.9300 . ?
C30 N4 1.458(2) . ?
C30 C31 1.514(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.382(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.401(3) . ?
C35 C37 1.520(3) . ?
C36 H36 0.9300 . ?
C37 N6 1.454(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O3 Fe1 2.0797(12) 1_554 ?
O4 Fe1 2.0322(12) 2_675 ?
N6 C26 1.345(3) . ?
N6 C25 1.376(3) . ?
C26 N7 1.310(3) . ?
C26 H26 0.9300 . ?
C25 C38 1.353(3) . ?
C25 H25 0.9300 . ?
N7 C38 1.375(3) . ?
N7 Fe1 2.2015(17) 2_676 ?
C38 H38 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.01(17) . . . . ?
O2 C1 C2 C3 -2.4(2) . . . . ?
O1 C1 C2 C6 -2.9(3) . . . . ?
O2 C1 C2 C6 177.67(17) . . . . ?
C6 C2 C3 C7 1.9(3) . . . . ?
C1 C2 C3 C7 -178.04(16) . . . . ?
C7 C4 C5 C6 1.5(3) . . . . ?
C9 C4 C5 C6 -177.44(17) . . . . ?
C4 C5 C6 C2 0.4(3) . . . . ?
C3 C2 C6 C5 -2.1(3) . . . . ?
C1 C2 C6 C5 177.83(17) . . . . ?
C2 C3 C7 C4 0.0(3) . . . . ?
C5 C4 C7 C3 -1.7(3) . . . . ?
C9 C4 C7 C3 177.23(16) . . . . ?
C7 C4 C9 N3 -172.53(16) . . . . ?
C5 C4 C9 N3 6.4(2) . . . . ?
C7 C4 C9 N1 7.1(2) . . . . ?
C5 C4 C9 N1 -174.00(16) . . . . ?
N2 C8 C11 C16 -4.9(2) . . . . ?
N1 C8 C11 C16 176.22(15) . . . . ?
N2 C8 C11 C12 173.79(15) . . . . ?
N1 C8 C11 C12 -5.1(2) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C8 C11 C12 C13 -178.37(16) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C12 C13 C14 C17 179.19(16) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C17 C14 C15 C16 -179.32(16) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
C8 C11 C16 C15 178.25(15) . . . . ?
C15 C14 C17 O5 -176.13(16) . . . . ?
C13 C14 C17 O5 4.0(3) . . . . ?
C15 C14 C17 O6 4.7(3) . . . . ?
C13 C14 C17 O6 -175.17(17) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C23 C18 C19 C10 176.21(16) . . . . ?
N3 C10 C19 C18 179.65(16) . . . . ?
N2 C10 C19 C18 -1.1(2) . . . . ?
N3 C10 C19 C20 -2.6(2) . . . . ?
N2 C10 C19 C20 176.70(15) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C10 C19 C20 C21 -177.18(16) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C20 C21 C22 C24 176.20(17) . . . . ?
C19 C18 C23 C22 1.1(3) . . . . ?
C21 C22 C23 C18 0.4(3) . . . . ?
C24 C22 C23 C18 -177.16(16) . . . . ?
C21 C22 C24 O4 -163.56(18) . . . . ?
C23 C22 C24 O4 14.0(3) . . . . ?
C21 C22 C24 O3 14.6(2) . . . . ?
C23 C22 C24 O3 -167.92(16) . . . . ?
N4 C27 C28 N5 0.8(3) . . . . ?
N4 C30 C31 C36 -17.4(3) . . . . ?
N4 C30 C31 C32 162.62(17) . . . . ?
C36 C31 C32 C33 -2.3(3) . . . . ?
C30 C31 C32 C33 177.69(19) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C36 -2.7(3) . . . . ?
C33 C34 C35 C37 177.6(2) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C30 C31 C36 C35 -179.26(18) . . . . ?
C34 C35 C36 C31 1.8(3) . . . . ?
C37 C35 C36 C31 -178.5(2) . . . . ?
C34 C35 C37 N6 -164.0(2) . . . . ?
C36 C35 C37 N6 16.3(3) . . . . ?
N3 C9 N1 C8 -0.1(2) . . . . ?
C4 C9 N1 C8 -179.74(14) . . . . ?
N2 C8 N1 C9 -1.6(2) . . . . ?
C11 C8 N1 C9 177.14(14) . . . . ?
N1 C8 N2 C10 1.8(2) . . . . ?
C11 C8 N2 C10 -176.92(13) . . . . ?
N3 C10 N2 C8 -0.3(2) . . . . ?
C19 C10 N2 C8 -179.55(14) . . . . ?
N1 C9 N3 C10 1.5(2) . . . . ?
C4 C9 N3 C10 -178.95(14) . . . . ?
N2 C10 N3 C9 -1.2(2) . . . . ?
C19 C10 N3 C9 178.02(14) . . . . ?
N5 C29 N4 C27 0.1(2) . . . . ?
N5 C29 N4 C30 178.65(16) . . . . ?
C28 C27 N4 C29 -0.6(2) . . . . ?
C28 C27 N4 C30 -179.04(18) . . . . ?
C31 C30 N4 C29 -82.9(2) . . . . ?
C31 C30 N4 C27 95.3(2) . . . . ?
N4 C29 N5 C28 0.3(2) . . . . ?
N4 C29 N5 Fe1 169.10(11) . . . . ?
C27 C28 N5 C29 -0.7(2) . . . . ?
C27 C28 N5 Fe1 -169.48(15) . . . . ?
O4 C24 O3 Fe1 -0.6(2) . . . 1_554 ?
C22 C24 O3 Fe1 -178.64(11) . . . 1_554 ?
O3 C24 O4 Fe1 79.0(5) . . . 2_675 ?
C22 C24 O4 Fe1 -103.0(4) . . . 2_675 ?
O6 C17 O5 Fe1 -0.67(18) . . . . ?
C14 C17 O5 Fe1 -179.78(14) . . . . ?
O5 C17 O6 Fe1 0.68(19) . . . . ?
C14 C17 O6 Fe1 179.80(14) . . . . ?
C35 C37 N6 C26 77.0(3) . . . . ?
C35 C37 N6 C25 -86.4(3) . . . . ?
C25 N6 C26 N7 -1.3(2) . . . . ?
C37 N6 C26 N7 -167.27(18) . . . . ?
C26 N6 C25 C38 0.7(2) . . . . ?
C37 N6 C25 C38 166.92(19) . . . . ?
N6 C26 N7 C38 1.4(2) . . . . ?
N6 C26 N7 Fe1 -176.34(12) . . . 2_676 ?
N6 C25 C38 N7 0.2(3) . . . . ?
C26 N7 C38 C25 -0.9(2) . . . . ?
Fe1 N7 C38 C25 176.74(14) 2_676 . . . ?
