#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:06:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714679.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_7714679
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 H36 Fe2 N6 O4, 2(C24 H20 B)'
_chemical_formula_sum            'C90 H76 B2 Fe2 N6 O4'
_chemical_formula_weight         1438.88
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-31 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.670(3)
_cell_angle_beta                 110.022(3)
_cell_angle_gamma                104.957(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1974(12)
_cell_length_b                   12.5730(12)
_cell_length_c                   14.8997(12)
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.54
_cell_volume                     1778.1(3)
_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      145.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.0618
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16800
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.070
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_min         2.767
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1222 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.9031.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0659
_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)+(0.0552P)²+3.5302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4425
_reflns_number_total             6248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03768a2.cif
_cod_data_source_block           mo_am061221c_0ma
_cod_depositor_comments
'Adding full bibliography for 7714674--7714686.cif.'
_cod_database_code               7714679
_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   0.912
_shelx_estimated_absorpt_t_min   0.896
_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
 Fe1-O1A \\sim Fe1-O1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(O1B) = Uanis(O1A)
4. Others
 Sof(O1B)=1-FVAR(1)
 Sof(O1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.63489(6) 0.52279(5) 0.59350(4) 0.0268(2) Uani 1 1 d D . . . .
O1A O 0.5211(3) 0.4026(3) 0.4487(2) 0.0182(6) Uani 0.869(6) 1 d D . P A 1
O1B O 0.497(2) 0.4369(19) 0.4150(12) 0.0182(6) Uani 0.131(6) 1 d D . P A 2
O2 O 0.7513(3) 0.4123(3) 0.6148(2) 0.0330(7) Uani 1 1 d . . . . .
N1 N 0.2564(3) 0.3281(3) 0.2604(2) 0.0239(8) Uani 1 1 d . . . . .
N2 N 0.1958(4) 0.3736(3) 0.4268(3) 0.0302(9) Uani 1 1 d . . . . .
N3 N 0.4252(4) 0.5452(3) 0.3009(3) 0.0258(8) Uani 1 1 d . . . . .
C1 C 0.7053(4) 0.3050(4) 0.5657(3) 0.0307(11) Uani 1 1 d . . . . .
H1 H 0.752284 0.260600 0.596264 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5889(4) 0.2396(4) 0.4678(3) 0.0249(9) Uani 1 1 d . . . . .
C3 C 0.5095(4) 0.2917(3) 0.4092(3) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.4187(4) 0.2216(4) 0.3062(3) 0.0258(10) Uani 1 1 d . . . . .
C5 C 0.3987(5) 0.1043(4) 0.2699(3) 0.0298(10) Uani 1 1 d . . . . .
H5 H 0.335939 0.058761 0.200625 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4658(5) 0.0480(4) 0.3295(4) 0.0312(10) Uani 1 1 d . . . . .
C7 C 0.5634(4) 0.1186(4) 0.4272(3) 0.0307(11) Uani 1 1 d . . . . .
H7 H 0.614972 0.084610 0.468417 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4285(5) -0.0837(4) 0.2879(4) 0.0395(12) Uani 1 1 d . . . . .
H8A H 0.335964 -0.124217 0.279698 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.493774 -0.105931 0.335601 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.431763 -0.106420 0.221406 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.3481(4) 0.2743(4) 0.2315(3) 0.0285(10) Uani 1 1 d . . . . .
C10 C 0.1410(4) 0.2379(4) 0.2597(3) 0.0289(10) Uani 1 1 d . . . . .
H10A H 0.168658 0.172038 0.271969 0.035 Uiso 1 1 calc R . . . .
H10B H 0.062632 0.206162 0.191490 0.035 Uiso 1 1 calc R . . . .
C11 C 0.0969(5) 0.2871(3) 0.3399(3) 0.0249(10) Uani 1 1 d . . . . .
C12 C -0.0375(5) 0.2427(4) 0.3260(4) 0.0336(11) Uani 1 1 d . . . . .
H12 H -0.105981 0.183940 0.262996 0.040 Uiso 1 1 calc R . . . .
C13 C -0.0710(5) 0.2847(4) 0.4045(4) 0.0442(13) Uani 1 1 d . . . . .
H13 H -0.162522 0.254587 0.396541 0.053 Uiso 1 1 calc R . . . .
C14 C 0.0299(6) 0.3711(4) 0.4946(4) 0.0416(13) Uani 1 1 d . . . . .
H14 H 0.009114 0.400840 0.549846 0.050 Uiso 1 1 calc R . . . .
C15 C 0.1608(5) 0.4135(4) 0.5035(4) 0.0382(12) Uani 1 1 d . . . . .
H15 H 0.229871 0.473216 0.565830 0.046 Uiso 1 1 calc R . . . .
C16 C 0.2067(5) 0.3873(4) 0.1879(3) 0.0304(10) Uani 1 1 d . . . . .
H16A H 0.134030 0.412217 0.198428 0.036 Uiso 1 1 calc R . . . .
H16B H 0.167509 0.331743 0.116669 0.036 Uiso 1 1 calc R . . . .
C17 C 0.3244(4) 0.4933(4) 0.2057(3) 0.0266(10) Uani 1 1 d . . . . .
C18 C 0.3270(5) 0.5349(4) 0.1277(3) 0.0310(11) Uani 1 1 d . . . . .
H18 H 0.254907 0.496570 0.060596 0.037 Uiso 1 1 calc R . . . .
C19 C 0.4376(5) 0.6336(4) 0.1505(4) 0.0356(12) Uani 1 1 d . . . . .
H19 H 0.440871 0.665409 0.099175 0.043 Uiso 1 1 calc R . . . .
C20 C 0.5431(5) 0.6861(4) 0.2475(4) 0.0345(11) Uani 1 1 d . . . . .
H20 H 0.621108 0.752567 0.263664 0.041 Uiso 1 1 calc R . . . .
C21 C 0.5321(5) 0.6393(4) 0.3204(3) 0.0287(10) Uani 1 1 d . . . . .
H21 H 0.603832 0.675606 0.387679 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0054(4) -0.2188(4) 0.1055(3) 0.0238(9) Uani 1 1 d . . . . .
C23 C 0.0362(4) -0.1215(4) 0.0748(3) 0.0270(10) Uani 1 1 d . . . . .
H23 H 0.003822 -0.060822 0.093582 0.032 Uiso 1 1 calc R . . . .
C24 C 0.1125(4) -0.1100(4) 0.0180(3) 0.0324(11) Uani 1 1 d . . . . .
H24 H 0.132435 -0.041825 0.000375 0.039 Uiso 1 1 calc R . . . .
C25 C 0.1588(5) -0.1974(4) -0.0124(3) 0.0340(11) Uani 1 1 d . . . . .
H25 H 0.211006 -0.190032 -0.050739 0.041 Uiso 1 1 calc R . . . .
C26 C 0.1276(5) -0.2961(4) 0.0139(3) 0.0341(11) Uani 1 1 d . . . . .
H26 H 0.157479 -0.357687 -0.007409 0.041 Uiso 1 1 calc R . . . .
C27 C 0.0528(4) -0.3057(4) 0.0713(3) 0.0262(10) Uani 1 1 d . . . . .
H27 H 0.032975 -0.374505 0.088136 0.031 Uiso 1 1 calc R . . . .
C28 C -0.1417(4) -0.3582(4) 0.1757(3) 0.0233(9) Uani 1 1 d . . . . .
C29 C -0.0578(5) -0.4117(4) 0.2248(3) 0.0279(10) Uani 1 1 d . . . . .
H29 H 0.038490 -0.370188 0.256812 0.034 Uiso 1 1 calc R . . . .
C30 C -0.1090(5) -0.5226(4) 0.2287(3) 0.0327(11) Uani 1 1 d . . . . .
H30 H -0.047722 -0.555378 0.262564 0.039 Uiso 1 1 calc R . . . .
C31 C -0.2489(5) -0.5859(4) 0.1836(4) 0.0369(12) Uani 1 1 d . . . . .
H31 H -0.284505 -0.661137 0.187317 0.044 Uiso 1 1 calc R . . . .
C32 C -0.3359(5) -0.5367(4) 0.1328(4) 0.0364(11) Uani 1 1 d . . . . .
H32 H -0.432035 -0.578956 0.100459 0.044 Uiso 1 1 calc R . . . .
C33 C -0.2825(4) -0.4258(4) 0.1291(3) 0.0276(10) Uani 1 1 d . . . . .
H33 H -0.344100 -0.394361 0.093414 0.033 Uiso 1 1 calc R . . . .
C34 C -0.1952(4) -0.1673(3) 0.1452(3) 0.0228(9) Uani 1 1 d . . . . .
C35 C -0.2890(4) -0.2046(4) 0.0426(3) 0.0302(10) Uani 1 1 d . . . . .
H35 H -0.280960 -0.261434 -0.007439 0.036 Uiso 1 1 calc R . . . .
C36 C -0.3929(5) -0.1624(4) 0.0109(4) 0.0371(12) Uani 1 1 d . . . . .
H36 H -0.453313 -0.189641 -0.059678 0.044 Uiso 1 1 calc R . . . .
C37 C -0.4090(5) -0.0802(4) 0.0819(4) 0.0370(12) Uani 1 1 d . . . . .
H37 H -0.480958 -0.051874 0.060845 0.044 Uiso 1 1 calc R . . . .
C38 C -0.3189(5) -0.0407(4) 0.1834(4) 0.0351(11) Uani 1 1 d . . . . .
H38 H -0.328147 0.015511 0.233158 0.042 Uiso 1 1 calc R . . . .
C39 C -0.2139(5) -0.0833(4) 0.2133(3) 0.0293(10) Uani 1 1 d . . . . .
H39 H -0.151975 -0.053503 0.283688 0.035 Uiso 1 1 calc R . . . .
C40 C 0.0333(4) -0.1390(4) 0.2996(3) 0.0220(9) Uani 1 1 d . . . . .
C41 C 0.1440(4) -0.0376(4) 0.3254(3) 0.0272(10) Uani 1 1 d . . . . .
H41 H 0.165768 -0.021645 0.272496 0.033 Uiso 1 1 calc R . . . .
C42 C 0.2241(5) 0.0416(4) 0.4254(3) 0.0333(11) Uani 1 1 d . . . . .
H42 H 0.298728 0.109723 0.439246 0.040 Uiso 1 1 calc R . . . .
C43 C 0.1959(5) 0.0217(4) 0.5044(3) 0.0332(11) Uani 1 1 d . . . . .
H43 H 0.249439 0.076016 0.572607 0.040 Uiso 1 1 calc R . . . .
C44 C 0.0877(5) -0.0792(4) 0.4821(3) 0.0305(11) Uani 1 1 d . . . . .
H44 H 0.067337 -0.094772 0.535638 0.037 Uiso 1 1 calc R . . . .
C45 C 0.0091(4) -0.1574(4) 0.3826(3) 0.0273(10) Uani 1 1 d . . . . .
H45 H -0.064032 -0.226217 0.369628 0.033 Uiso 1 1 calc R . . . .
B1 B -0.0749(5) -0.2227(4) 0.1799(4) 0.0244(11) 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 0.0033 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'
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
O1A Fe1 O1A 83.74(12) . 2_666 ?
O1A Fe1 O2 85.89(12) . . ?
O1A Fe1 N1 87.91(12) 2_666 2_666 ?
O1A Fe1 N1 170.65(13) . 2_666 ?
O1A Fe1 N2 99.67(13) . 2_666 ?
O1A Fe1 N3 96.31(13) 2_666 2_666 ?
O1A Fe1 N3 109.45(14) . 2_666 ?
O1B Fe1 O1B 79.1(8) 2_666 . ?
O1B Fe1 O2 155.7(8) 2_666 . ?
O1B Fe1 N3 79.2(8) 2_666 2_666 ?
O2 Fe1 O1A 167.17(12) . 2_666 ?
O2 Fe1 O1B 101.2(6) . . ?
O2 Fe1 N1 102.92(12) . 2_666 ?
O2 Fe1 N2 83.31(13) . 2_666 ?
O2 Fe1 N3 80.05(12) . 2_666 ?
N1 Fe1 O1B 152.7(6) 2_666 . ?
N2 Fe1 O1A 105.86(13) 2_666 2_666 ?
N2 Fe1 O1B 92.0(5) 2_666 . ?
N2 Fe1 N1 78.55(13) 2_666 2_666 ?
N2 Fe1 N3 145.07(13) 2_666 2_666 ?
N3 Fe1 O1B 121.2(6) 2_666 . ?
N3 Fe1 N1 75.60(13) 2_666 2_666 ?
Fe1 O1A Fe1 96.26(12) . 2_666 ?
C3 O1A Fe1 127.7(3) . 2_666 ?
C3 O1A Fe1 130.5(3) . . ?
Fe1 O1B Fe1 100.9(8) 2_666 . ?
Fe1 O1B C3 128.8(13) 2_666 . ?
C3 O1B Fe1 92.7(8) . . ?
C1 O2 Fe1 124.0(3) . . ?
C9 N1 Fe1 113.2(2) . 2_666 ?
C10 N1 Fe1 111.5(2) . 2_666 ?
C10 N1 C9 110.9(3) . . ?
C10 N1 C16 111.2(3) . . ?
C16 N1 Fe1 101.3(2) . 2_666 ?
C16 N1 C9 108.5(3) . . ?
C11 N2 Fe1 113.7(3) . 2_666 ?
C11 N2 C15 117.7(4) . . ?
C15 N2 Fe1 124.0(3) . 2_666 ?
C17 N3 Fe1 110.9(3) . 2_666 ?
C21 N3 Fe1 129.6(3) . 2_666 ?
C21 N3 C17 118.5(4) . . ?
O2 C1 H1 116.2 . . ?
O2 C1 C2 127.6(4) . . ?
C2 C1 H1 116.2 . . ?
C3 C2 C1 124.1(4) . . ?
C7 C2 C1 115.6(4) . . ?
C7 C2 C3 120.1(4) . . ?
O1A C3 C2 121.8(4) . . ?
O1A C3 C4 121.0(3) . . ?
C2 C3 O1B 140.7(6) . . ?
C4 C3 O1B 101.4(5) . . ?
C4 C3 C2 117.3(4) . . ?
C3 C4 C9 121.6(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 C9 118.4(4) . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(4) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C8 120.7(4) . . ?
C7 C6 C5 116.5(4) . . ?
C7 C6 C8 122.7(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C4 114.2(3) . . ?
N1 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
N1 C10 C11 112.0(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N2 C11 C10 116.4(4) . . ?
N2 C11 C12 122.0(4) . . ?
C12 C11 C10 121.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(5) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 122.6(5) . . ?
N2 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N1 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
N1 C16 C17 109.3(3) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N3 C17 C16 116.2(4) . . ?
N3 C17 C18 122.2(4) . . ?
C18 C17 C16 121.5(4) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.9(4) . . ?
C21 C20 H20 121.1 . . ?
N3 C21 C20 123.1(4) . . ?
N3 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C23 C22 B1 120.7(4) . . ?
C27 C22 C23 114.6(4) . . ?
C27 C22 B1 124.7(4) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.9(4) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(4) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 118.4 . . ?
C26 C27 C22 123.1(4) . . ?
C26 C27 H27 118.4 . . ?
C29 C28 C33 115.0(4) . . ?
C29 C28 B1 120.5(4) . . ?
C33 C28 B1 124.5(4) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 C28 123.0(4) . . ?
C30 C29 H29 118.5 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(4) . . ?
C32 C31 H31 120.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 118.5 . . ?
C32 C33 C28 122.9(4) . . ?
C32 C33 H33 118.5 . . ?
C35 C34 B1 121.3(4) . . ?
C39 C34 C35 114.7(4) . . ?
C39 C34 B1 124.0(4) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 123.1(4) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(4) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 123.3(4) . . ?
C34 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C41 C40 C45 115.1(4) . . ?
C41 C40 B1 122.8(4) . . ?
C45 C40 B1 121.6(4) . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.9(4) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.7 . . ?
C42 C43 C44 118.6(4) . . ?
C44 C43 H43 120.7 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 118.8 . . ?
C44 C45 C40 122.5(4) . . ?
C44 C45 H45 118.8 . . ?
C22 B1 C34 109.5(3) . . ?
C22 B1 C40 109.9(3) . . ?
C28 B1 C22 111.4(3) . . ?
C28 B1 C34 110.6(3) . . ?
C28 B1 C40 108.4(3) . . ?
C40 B1 C34 107.0(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 O1A 2.168(3) 2_666 ?
Fe1 O1A 2.036(3) . ?
Fe1 O1B 1.65(2) 2_666 ?
Fe1 O1B 2.365(15) . ?
Fe1 O2 2.142(3) . ?
Fe1 N1 2.194(3) 2_666 ?
Fe1 N2 2.165(4) 2_666 ?
Fe1 N3 2.173(3) 2_666 ?
O1A C3 1.331(5) . ?
O1B C3 1.85(2) . ?
O2 C1 1.240(5) . ?
N1 C9 1.491(5) . ?
N1 C10 1.477(5) . ?
N1 C16 1.488(5) . ?
N2 C11 1.347(5) . ?
N2 C15 1.360(6) . ?
N3 C17 1.340(5) . ?
N3 C21 1.336(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.443(6) . ?
C2 C3 1.422(5) . ?
C2 C7 1.409(6) . ?
C3 C4 1.413(5) . ?
C4 C5 1.374(6) . ?
C4 C9 1.523(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(6) . ?
C6 C7 1.378(6) . ?
C6 C8 1.511(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.506(6) . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(6) . ?
C17 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(6) . ?
C22 C27 1.398(6) . ?
C22 B1 1.651(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(5) . ?
C28 C33 1.403(6) . ?
C28 B1 1.650(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(6) . ?
C34 C39 1.394(6) . ?
C34 B1 1.658(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(6) . ?
C40 C45 1.411(6) . ?
C40 B1 1.653(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 H45 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 O1A C3 C2 -3.8(6) . . . . ?
Fe1 O1A C3 C2 -151.0(3) 2_666 . . . ?
Fe1 O1A C3 C4 177.3(3) . . . . ?
Fe1 O1A C3 C4 30.1(5) 2_666 . . . ?
Fe1 O1B C3 C2 -122.6(10) 2_666 . . . ?
Fe1 O1B C3 C2 -16.3(14) . . . . ?
Fe1 O1B C3 C4 174.2(5) . . . . ?
Fe1 O1B C3 C4 68.0(12) 2_666 . . . ?
Fe1 O2 C1 C2 21.4(6) . . . . ?
Fe1 N1 C9 C4 62.3(4) 2_666 . . . ?
Fe1 N1 C10 C11 20.0(4) 2_666 . . . ?
Fe1 N1 C16 C17 50.6(4) 2_666 . . . ?
Fe1 N2 C11 C10 27.8(4) 2_666 . . . ?
Fe1 N2 C11 C12 -154.2(3) 2_666 . . . ?
Fe1 N2 C15 C14 153.0(4) 2_666 . . . ?
Fe1 N3 C17 C16 -11.1(4) 2_666 . . . ?
Fe1 N3 C17 C18 168.5(3) 2_666 . . . ?
Fe1 N3 C21 C20 -166.4(3) 2_666 . . . ?
O1A C3 C4 C5 -173.7(4) . . . . ?
O1A C3 C4 C9 10.0(6) . . . . ?
O1B C3 C4 C5 179.9(8) . . . . ?
O1B C3 C4 C9 3.6(8) . . . . ?
O2 C1 C2 C3 2.3(8) . . . . ?
O2 C1 C2 C7 177.0(4) . . . . ?
N1 C10 C11 N2 -32.3(5) . . . . ?
N1 C10 C11 C12 149.7(4) . . . . ?
N1 C16 C17 N3 -28.3(5) . . . . ?
N1 C16 C17 C18 152.1(4) . . . . ?
N2 C11 C12 C13 -2.5(6) . . . . ?
N3 C17 C18 C19 -0.5(6) . . . . ?
C1 C2 C3 O1A -12.5(7) . . . . ?
C1 C2 C3 O1B -2.0(13) . . . . ?
C1 C2 C3 C4 166.4(4) . . . . ?
C1 C2 C7 C6 -172.4(4) . . . . ?
C2 C3 C4 C5 7.4(6) . . . . ?
C2 C3 C4 C9 -168.9(4) . . . . ?
C3 C2 C7 C6 2.5(7) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C3 C4 C9 N1 -61.6(5) . . . . ?
C4 C5 C6 C7 -4.6(7) . . . . ?
C4 C5 C6 C8 173.9(4) . . . . ?
C5 C4 C9 N1 122.1(4) . . . . ?
C5 C6 C7 C2 3.9(7) . . . . ?
C7 C2 C3 O1A 173.0(4) . . . . ?
C7 C2 C3 O1B -176.4(11) . . . . ?
C7 C2 C3 C4 -8.1(6) . . . . ?
C8 C6 C7 C2 -174.6(4) . . . . ?
C9 N1 C10 C11 147.0(3) . . . . ?
C9 N1 C16 C17 -68.7(4) . . . . ?
C9 C4 C5 C6 175.3(4) . . . . ?
C10 N1 C9 C4 -63.7(4) . . . . ?
C10 N1 C16 C17 169.1(3) . . . . ?
C10 C11 C12 C13 175.4(4) . . . . ?
C11 N2 C15 C14 -1.4(6) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 N2 -0.2(7) . . . . ?
C15 N2 C11 C10 -175.2(4) . . . . ?
C15 N2 C11 C12 2.8(6) . . . . ?
C16 N1 C9 C4 173.9(3) . . . . ?
C16 N1 C10 C11 -92.2(4) . . . . ?
C16 C17 C18 C19 179.1(4) . . . . ?
C17 N3 C21 C20 0.5(6) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C18 C19 C20 C21 -2.0(7) . . . . ?
C19 C20 C21 N3 0.8(6) . . . . ?
C21 N3 C17 C16 179.8(4) . . . . ?
C21 N3 C17 C18 -0.6(6) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C23 C22 C27 C26 1.6(6) . . . . ?
C23 C22 B1 C28 162.1(4) . . . . ?
C23 C22 B1 C34 39.5(5) . . . . ?
C23 C22 B1 C40 -77.8(4) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C25 C26 C27 C22 0.0(7) . . . . ?
C27 C22 C23 C24 -2.3(6) . . . . ?
C27 C22 B1 C28 -20.6(5) . . . . ?
C27 C22 B1 C34 -143.2(4) . . . . ?
C27 C22 B1 C40 99.5(4) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C29 C28 C33 C32 1.3(6) . . . . ?
C29 C28 B1 C22 73.8(5) . . . . ?
C29 C28 B1 C34 -164.3(4) . . . . ?
C29 C28 B1 C40 -47.3(5) . . . . ?
C29 C30 C31 C32 1.3(7) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C28 -0.5(7) . . . . ?
C33 C28 C29 C30 -0.8(6) . . . . ?
C33 C28 B1 C22 -109.5(4) . . . . ?
C33 C28 B1 C34 12.5(5) . . . . ?
C33 C28 B1 C40 129.5(4) . . . . ?
C34 C35 C36 C37 -0.8(7) . . . . ?
C35 C34 C39 C38 1.4(6) . . . . ?
C35 C34 B1 C22 49.2(5) . . . . ?
C35 C34 B1 C28 -73.8(5) . . . . ?
C35 C34 B1 C40 168.3(4) . . . . ?
C35 C36 C37 C38 1.0(7) . . . . ?
C36 C37 C38 C39 -0.1(7) . . . . ?
C37 C38 C39 C34 -1.2(7) . . . . ?
C39 C34 C35 C36 -0.4(6) . . . . ?
C39 C34 B1 C22 -132.0(4) . . . . ?
C39 C34 B1 C28 105.0(4) . . . . ?
C39 C34 B1 C40 -12.9(5) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C41 C40 C45 C44 1.3(6) . . . . ?
C41 C40 B1 C22 31.7(5) . . . . ?
C41 C40 B1 C28 153.7(4) . . . . ?
C41 C40 B1 C34 -87.0(5) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C42 C43 C44 C45 -0.7(6) . . . . ?
C43 C44 C45 C40 -0.5(6) . . . . ?
C45 C40 C41 C42 -1.1(6) . . . . ?
C45 C40 B1 C22 -156.7(4) . . . . ?
C45 C40 B1 C28 -34.7(5) . . . . ?
C45 C40 B1 C34 84.6(4) . . . . ?
B1 C22 C23 C24 175.3(4) . . . . ?
B1 C22 C27 C26 -175.9(4) . . . . ?
B1 C28 C29 C30 176.2(4) . . . . ?
B1 C28 C33 C32 -175.6(4) . . . . ?
B1 C34 C35 C36 178.5(4) . . . . ?
B1 C34 C39 C38 -177.5(4) . . . . ?
B1 C40 C41 C42 171.0(4) . . . . ?
B1 C40 C45 C44 -170.9(4) . . . . ?
