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#$Date: 2024-02-04 14:06:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714685.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_7714685
loop_
_publ_author_name
'Atta, Sayan'
'Mandal, Amit'
'Saha, Rahul'
'Majumdar, Amit'
_publ_section_title
;
 Reduction of nitrite to nitric oxide and generation of reactive chalcogen
 species by mononuclear Fe(II) and Zn(II) complexes of thiolate and
 selenolate.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              949
_journal_page_last               965
_journal_paper_doi               10.1039/d3dt03768a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H40 Fe2 N8 O9'
_chemical_formula_sum            'C42 H40 Fe2 N8 O9'
_chemical_formula_weight         912.52
_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_date             2023-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.532(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.613(4)
_cell_length_b                   15.673(6)
_cell_length_c                   14.617(6)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    125.32
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.34
_cell_volume                     2390.4(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      125.32
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22154
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.841
_diffrn_reflns_theta_min         2.549
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1446 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.7153.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0545
_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)+(0.0722P)²+1.2992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             4562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03768a2.cif
_cod_data_source_block           mo_am110823a_0m
_cod_depositor_comments
'Adding full bibliography for 7714674--7714686.cif.'
_cod_original_cell_volume        2390.5(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7714685
_shelx_shelxl_version_number     2018/3
_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_max   0.890
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C3 \\sim O2B-C3
 with sigma of 0.02
 Fe1-O4A \\sim Fe1-O4B
 with sigma of 0.02
 O5B-N4B \\sim O5A-N4A
 with sigma of 0.02
 O4B-N4B \\sim O4A-N4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(O2B) = Uanis(O2A)
Uanis(O5B) = Uanis(O5A) = Uanis(N4B) = Uanis(N4A) = Uanis(O4B) = Uanis(O4A)
4. Others
 Sof(O2B)=Sof(O4B)=Sof(N4B)=Sof(O5B)=Sof(H3B)=1-FVAR(1)
 Sof(O2A)=Sof(O4A)=Sof(N4A)=Sof(O5A)=Sof(H3A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C3(H3B), C4(H4), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.41650(4) 0.59546(3) 0.52094(3) 0.05260(19) Uani 1 1 d D . . . .
O1 O 0.5289(2) 0.68628(13) 0.49087(14) 0.0571(5) Uani 1 1 d . . . . .
O2A O 0.8937(6) 0.7577(5) 0.5720(6) 0.0858(10) Uani 0.556(9) 1 d D . . A 1
O2B O 0.8981(7) 0.7411(6) 0.6144(7) 0.0858(10) Uani 0.444(9) 1 d D . . A 2
O3 O 0.500000 0.500000 0.500000 0.0543(7) Uani 1 2 d S T P A .
O4A O 0.2784(9) 0.5884(5) 0.4044(6) 0.0731(7) Uani 0.556(9) 1 d D . . A 1
N4A N 0.2892(8) 0.6338(7) 0.3476(5) 0.0731(7) Uani 0.556(9) 1 d D . . A 1
O5A O 0.2319(7) 0.6033(4) 0.2566(4) 0.0731(7) Uani 0.556(9) 1 d D . . A 1
O4B O 0.2825(11) 0.6087(6) 0.3961(8) 0.0731(7) Uani 0.444(9) 1 d D . . A 2
N4B N 0.3085(9) 0.6234(9) 0.3289(7) 0.0731(7) Uani 0.444(9) 1 d D . . A 2
O5B O 0.1952(7) 0.6259(6) 0.2659(5) 0.0731(7) Uani 0.444(9) 1 d D . . A 2
N1 N 0.2981(3) 0.69933(18) 0.5751(2) 0.0667(8) Uani 1 1 d . . . . .
N2 N 0.5145(3) 0.61678(16) 0.66233(18) 0.0561(7) Uani 1 1 d . . . . .
N3 N 0.2618(3) 0.53137(19) 0.5764(2) 0.0668(8) Uani 1 1 d . . . . .
C1 C 0.5517(4) 0.76096(19) 0.5337(2) 0.0563(8) Uani 1 1 d . . . . .
C2 C 0.6765(4) 0.7894(2) 0.5661(2) 0.0621(9) Uani 1 1 d . . . . .
C3 C 0.7840(4) 0.7327(3) 0.5640(3) 0.0858(10) Uani 1 1 d D . . . .
H3A H 0.767820 0.673338 0.556089 0.103 Uiso 0.556(9) 1 calc R . . A 1
H3B H 0.770157 0.685634 0.522488 0.103 Uiso 0.444(9) 1 calc R . . A 2
C4 C 0.6985(4) 0.8713(2) 0.6049(3) 0.0731(10) Uani 1 1 d . . . . .
H4 H 0.784293 0.889973 0.624640 0.088 Uiso 1 1 calc R . . . .
C5 C 0.6006(5) 0.9252(2) 0.6152(3) 0.0756(11) Uani 1 1 d . . . . .
C6 C 0.6234(5) 1.0142(2) 0.6556(3) 0.0983(15) Uani 1 1 d . . . . .
H6A H 0.578185 1.055880 0.611456 0.147 Uiso 1 1 calc GR . . . .
H6B H 0.715449 1.026613 0.667093 0.147 Uiso 1 1 calc GR . . . .
H6C H 0.591365 1.017507 0.714225 0.147 Uiso 1 1 calc GR . . . .
C7 C 0.4766(5) 0.8941(2) 0.5885(3) 0.0742(11) Uani 1 1 d . . . . .
H7 H 0.407121 0.929425 0.597372 0.089 Uiso 1 1 calc R . . . .
C8 C 0.4494(4) 0.8139(2) 0.5497(2) 0.0641(9) Uani 1 1 d . . . . .
C9 C 0.3148(4) 0.7804(2) 0.5248(3) 0.0772(11) Uani 1 1 d . . . . .
H9A H 0.254544 0.823876 0.540673 0.093 Uiso 1 1 calc R . . . .
H9B H 0.293660 0.770245 0.456907 0.093 Uiso 1 1 calc R . . . .
C10 C 0.1636(4) 0.6696(3) 0.5541(3) 0.0847(12) Uani 1 1 d . . . . .
H10A H 0.129955 0.674618 0.486566 0.102 Uiso 1 1 calc R . . . .
H10B H 0.109933 0.705338 0.587643 0.102 Uiso 1 1 calc R . . . .
C11 C 0.1579(4) 0.5784(3) 0.5839(3) 0.0760(11) Uani 1 1 d . . . . .
C12 C 0.0544(4) 0.5442(3) 0.6166(3) 0.0928(14) Uani 1 1 d . . . . .
H12 H -0.017965 0.578686 0.620759 0.111 Uiso 1 1 calc R . . . .
C13 C 0.0574(5) 0.4593(3) 0.6433(3) 0.0978(15) Uani 1 1 d . . . . .
H13 H -0.012416 0.434677 0.666351 0.117 Uiso 1 1 calc R . . . .
C14 C 0.1639(5) 0.4114(3) 0.6358(3) 0.0884(13) Uani 1 1 d . . . . .
H14 H 0.168595 0.353035 0.653632 0.106 Uiso 1 1 calc R . . . .
C15 C 0.2646(4) 0.4495(2) 0.6018(3) 0.0723(10) Uani 1 1 d . . . . .
H15 H 0.337671 0.416075 0.596458 0.087 Uiso 1 1 calc R . . . .
C16 C 0.3391(4) 0.7104(2) 0.6775(2) 0.0715(10) Uani 1 1 d . . . . .
H16A H 0.332972 0.771495 0.693261 0.086 Uiso 1 1 calc R . . . .
H16B H 0.280138 0.678215 0.709898 0.086 Uiso 1 1 calc R . . . .
C17 C 0.4726(4) 0.6805(2) 0.7113(2) 0.0619(9) Uani 1 1 d . . . . .
C18 C 0.5474(5) 0.7116(2) 0.7920(3) 0.0791(11) Uani 1 1 d . . . . .
H18 H 0.517415 0.757052 0.825353 0.095 Uiso 1 1 calc R . . . .
C19 C 0.6639(5) 0.6763(3) 0.8226(3) 0.0951(14) Uani 1 1 d . . . . .
H19 H 0.715782 0.696511 0.878298 0.114 Uiso 1 1 calc R . . . .
C20 C 0.7075(5) 0.6108(3) 0.7730(3) 0.0943(14) Uani 1 1 d . . . . .
H20 H 0.788871 0.585224 0.793952 0.113 Uiso 1 1 calc R . . . .
C21 C 0.6298(4) 0.5838(2) 0.6926(3) 0.0726(10) Uani 1 1 d . . . . .
H21 H 0.659710 0.539857 0.657244 0.087 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Fe Fe 0.3463 0.8444 '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'
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
O1 Fe1 O4A 103.1(2) . . ?
O1 Fe1 O4B 94.4(3) . . ?
O1 Fe1 N1 87.48(10) . . ?
O1 Fe1 N2 84.02(10) . . ?
O1 Fe1 N3 160.08(10) . . ?
O3 Fe1 O1 103.17(7) . . ?
O3 Fe1 O4A 96.6(3) . . ?
O3 Fe1 O4B 102.2(4) . . ?
O3 Fe1 N1 166.85(8) . . ?
O3 Fe1 N2 97.21(7) . . ?
O3 Fe1 N3 96.15(8) . . ?
O4A Fe1 N1 88.3(4) . . ?
O4A Fe1 N2 162.6(4) . . ?
O4A Fe1 N3 79.2(3) . . ?
O4B Fe1 N1 84.4(4) . . ?
O4B Fe1 N2 160.4(4) . . ?
O4B Fe1 N3 86.1(3) . . ?
N2 Fe1 N1 76.00(11) . . ?
N2 Fe1 N3 88.85(11) . . ?
N3 Fe1 N1 72.73(11) . . ?
C1 O1 Fe1 126.94(19) . . ?
Fe1 O3 Fe1 180.00(3) 3_666 . ?
N4A O4A Fe1 115.6(6) . . ?
O4A N4A O5A 113.1(12) . . ?
N4B O4B Fe1 123.9(10) . . ?
O4B N4B O5B 105.9(9) . . ?
C9 N1 Fe1 108.3(2) . . ?
C10 N1 Fe1 105.9(2) . . ?
C10 N1 C9 111.3(3) . . ?
C10 N1 C16 109.8(3) . . ?
C16 N1 Fe1 110.6(2) . . ?
C16 N1 C9 110.8(3) . . ?
C17 N2 Fe1 118.2(2) . . ?
C21 N2 Fe1 120.8(2) . . ?
C21 N2 C17 119.0(3) . . ?
C11 N3 Fe1 117.2(3) . . ?
C15 N3 Fe1 124.1(3) . . ?
C15 N3 C11 118.7(3) . . ?
O1 C1 C2 121.5(3) . . ?
O1 C1 C8 120.8(3) . . ?
C2 C1 C8 117.7(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 C4 120.4(3) . . ?
C4 C2 C3 119.6(4) . . ?
O2A C3 C2 123.0(5) . . ?
O2A C3 H3A 118.5 . . ?
O2B C3 C2 125.4(5) . . ?
O2B C3 H3B 117.3 . . ?
C2 C3 H3A 118.5 . . ?
C2 C3 H3B 117.3 . . ?
C2 C4 H4 118.9 . . ?
C5 C4 C2 122.3(4) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 C7 116.9(4) . . ?
C7 C5 C6 120.5(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.4 . . ?
C8 C7 C5 123.2(4) . . ?
C8 C7 H7 118.4 . . ?
C1 C8 C9 118.6(3) . . ?
C7 C8 C1 119.2(4) . . ?
C7 C8 C9 122.2(3) . . ?
N1 C9 C8 111.8(3) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 H10A 109.8 . . ?
N1 C10 H10B 109.8 . . ?
N1 C10 C11 109.2(3) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N3 C11 C10 114.9(3) . . ?
N3 C11 C12 122.0(4) . . ?
C12 C11 C10 123.1(4) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.1(4) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N1 C16 H16A 109.1 . . ?
N1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 N1 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N2 C17 C16 116.3(3) . . ?
N2 C17 C18 121.2(4) . . ?
C18 C17 C16 122.3(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 H20 121.0 . . ?
N2 C21 C20 122.6(4) . . ?
N2 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
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 O1 1.958(2) . ?
Fe1 O3 1.7936(7) . ?
Fe1 O4A 2.037(7) . ?
Fe1 O4B 2.109(9) . ?
Fe1 N1 2.285(3) . ?
Fe1 N2 2.163(3) . ?
Fe1 N3 2.202(3) . ?
O1 C1 1.329(4) . ?
O2A C3 1.213(7) . ?
O2B C3 1.304(8) . ?
O4A N4A 1.114(9) . ?
N4A O5A 1.439(9) . ?
O4B N4B 1.092(10) . ?
N4B O5B 1.375(11) . ?
N1 C9 1.495(5) . ?
N1 C10 1.480(5) . ?
N1 C16 1.490(5) . ?
N2 C17 1.350(4) . ?
N2 C21 1.327(5) . ?
N3 C11 1.347(5) . ?
N3 C15 1.335(5) . ?
C1 C2 1.395(5) . ?
C1 C8 1.420(4) . ?
C2 C3 1.451(5) . ?
C2 C4 1.406(5) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.367(6) . ?
C5 C6 1.517(5) . ?
C5 C7 1.391(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.388(5) . ?
C8 C9 1.502(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.498(6) . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.488(5) . ?
C17 C18 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.354(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
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
Fe1 O1 C1 C2 128.2(3) . . . . ?
Fe1 O1 C1 C8 -50.5(4) . . . . ?
Fe1 O4A N4A O5A 153.0(7) . . . . ?
Fe1 O4B N4B O5B 179.6(5) . . . . ?
Fe1 N1 C9 C8 -67.1(3) . . . . ?
Fe1 N1 C10 C11 47.3(4) . . . . ?
Fe1 N1 C16 C17 23.2(4) . . . . ?
Fe1 N2 C17 C16 20.3(4) . . . . ?
Fe1 N2 C17 C18 -163.9(3) . . . . ?
Fe1 N2 C21 C20 164.7(3) . . . . ?
Fe1 N3 C11 C10 -0.9(5) . . . . ?
Fe1 N3 C11 C12 179.1(3) . . . . ?
Fe1 N3 C15 C14 -179.5(3) . . . . ?
O1 C1 C2 C3 -7.9(5) . . . . ?
O1 C1 C2 C4 175.2(3) . . . . ?
O1 C1 C8 C7 -175.4(3) . . . . ?
O1 C1 C8 C9 5.3(4) . . . . ?
N1 C10 C11 N3 -32.5(5) . . . . ?
N1 C10 C11 C12 147.5(4) . . . . ?
N1 C16 C17 N2 -29.1(4) . . . . ?
N1 C16 C17 C18 155.2(3) . . . . ?
N2 C17 C18 C19 -1.0(6) . . . . ?
N3 C11 C12 C13 0.5(7) . . . . ?
C1 C2 C3 O2A 163.9(6) . . . . ?
C1 C2 C3 O2B -159.2(7) . . . . ?
C1 C2 C4 C5 2.0(5) . . . . ?
C1 C8 C9 N1 58.1(4) . . . . ?
C2 C1 C8 C7 5.8(5) . . . . ?
C2 C1 C8 C9 -173.5(3) . . . . ?
C2 C4 C5 C6 -179.0(3) . . . . ?
C2 C4 C5 C7 2.3(5) . . . . ?
C3 C2 C4 C5 -175.0(4) . . . . ?
C4 C2 C3 O2A -19.2(8) . . . . ?
C4 C2 C3 O2B 17.7(8) . . . . ?
C4 C5 C7 C8 -2.5(6) . . . . ?
C5 C7 C8 C1 -1.6(5) . . . . ?
C5 C7 C8 C9 177.6(4) . . . . ?
C6 C5 C7 C8 178.8(3) . . . . ?
C7 C8 C9 N1 -121.1(3) . . . . ?
C8 C1 C2 C3 170.9(3) . . . . ?
C8 C1 C2 C4 -6.0(5) . . . . ?
C9 N1 C10 C11 164.8(3) . . . . ?
C9 N1 C16 C17 -96.9(3) . . . . ?
C10 N1 C9 C8 176.8(3) . . . . ?
C10 N1 C16 C17 139.7(3) . . . . ?
C10 C11 C12 C13 -179.5(4) . . . . ?
C11 N3 C15 C14 -0.1(6) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C13 C14 C15 N3 0.3(6) . . . . ?
C15 N3 C11 C10 179.7(4) . . . . ?
C15 N3 C11 C12 -0.3(6) . . . . ?
C16 N1 C9 C8 54.4(4) . . . . ?
C16 N1 C10 C11 -72.2(4) . . . . ?
C16 C17 C18 C19 174.5(4) . . . . ?
C17 N2 C21 C20 1.3(6) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C19 C20 C21 N2 -1.5(7) . . . . ?
C21 N2 C17 C16 -175.8(3) . . . . ?
C21 N2 C17 C18 0.0(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 221.8 43.0 ?
2 0.000 0.500 0.000 221.8 43.0 ?
