# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Mnazdp_DMSO
_database_code_depnum_ccdc_archive 'CCDC 2512681'
loop_
_audit_author_name
_audit_author_address
'Fumiya Kobayashi'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2026-04-30 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2026-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 Mn N2 O5 S'
_chemical_formula_sum            'C19 H21 Mn N2 O5 S'
_chemical_formula_weight         444.38
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8350(3)
_cell_length_b                   10.5064(3)
_cell_length_c                   10.7201(4)
_cell_angle_alpha                90.9370(10)
_cell_angle_beta                 102.4160(10)
_cell_angle_gamma                91.6090(10)
_cell_volume                     971.17(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6009
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      4.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.8779.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9740
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         4.479
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3047
_reflns_number_total             3198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0093P)²+0.6580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O2-Mn1 \\sim O2A-Mn1
 with sigma of 0.02
 O2-C12 \\sim O2A-C12A
 with sigma of 0.02
 Mn1-C7 \\sim Mn1-C7A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 N2A-Mn1 \\sim N2B-Mn1
 with sigma of 0.04
 N1A-C8 \\sim N1B-C8A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 N2A-N1A \\sim N2B-N1B
 with sigma of 0.02
 N2A-C6 \\sim N2B-C6A
 with sigma of 0.02
 N1A-Mn1 \\sim N1B-Mn1
 with sigma of 0.02
 N1A-C7 \\sim N1B-C7A
 with sigma of 0.02
 N2A-C7 \\sim N2B-C7A
 with sigma of 0.04
 C1-O1 \\sim C1A-O1A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C1-Mn1 \\sim C1A-Mn1
 with sigma of 0.04
 O1-C6 \\sim O1A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 Mn1-O1 \\sim Mn1-O1A
 with sigma of 0.02
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 N2A-C5 \\sim N2B-C5A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 N1A-C6 \\sim N1B-C6A
 with sigma of 0.04
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 N1A-C12 \\sim N1B-C12A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 Mn1-C12 \\sim Mn1-C12A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 O2-C7 \\sim O2A-C7A
 with sigma of 0.04
 O2-C11 \\sim O2A-C11A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C2-O1 \\sim C2A-O1A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 N2A-C1 \\sim N2B-C1A
 with sigma of 0.04
 C17-H17A \\sim C17-H17F
 with sigma of 0.02
 C17-H17B \\sim C17-H17D
 with sigma of 0.02
 C17-H17C \\sim C17-H17E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(N2B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(O2A)=Sof(C12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=
 Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(N1B)=Sof(N2B)=Sof(C6A)=Sof(C5A)=Sof(H5A)=
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(O1A)=1-
 FVAR(1)
 Sof(O2)=Sof(C2)=Sof(H2)=Sof(N2A)=Sof(N1A)=Sof(C1)=Sof(O1)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=FVAR(1)
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C5A(H5A), C4A(H4A), C3A(H3A),
 C2A(H2A)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C17(H17D,H17E,H17F), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O2 O 0.8435(6) 0.1606(4) 0.4842(5) 0.0181(8) Uani 0.693(7) 1 d D U P A 1
C2 C 0.3967(12) 0.4409(11) 0.0937(12) 0.026(2) Uani 0.693(7) 1 d D U P A 1
H2 H 0.373867 0.383478 0.022325 0.031 Uiso 0.693(7) 1 calc R U P A 1
N2A N 0.6599(3) 0.4892(3) 0.4152(3) 0.0196(8) Uani 0.693(7) 1 d D U P A 1
N1A N 0.7330(3) 0.3860(3) 0.4355(3) 0.0183(8) Uani 0.693(7) 1 d D U P A 1
C1 C 0.5081(11) 0.4097(7) 0.2039(8) 0.0193(15) Uani 0.693(7) 1 d D U P A 1
Mn1 Mn 0.69802(3) 0.22032(3) 0.33317(3) 0.01986(13) Uani 1 1 d D . . . .
S1 S 0.33588(5) 0.15918(5) 0.35489(4) 0.02267(14) Uani 1 1 d . . . . .
O1 O 0.5761(6) 0.2992(4) 0.2000(5) 0.0237(10) Uani 0.693(7) 1 d D U P A 1
O3 O 0.66650(14) 0.04890(12) 0.25552(12) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.3228(14) 0.5519(9) 0.0897(9) 0.029(2) Uani 0.693(7) 1 d D U P A 1
H3 H 0.247534 0.570750 0.015217 0.035 Uiso 0.693(7) 1 calc R U P A 1
O4 O 0.88896(16) 0.24092(13) 0.23677(13) 0.0272(3) Uani 1 1 d . . . . .
O5 O 0.50312(14) 0.17773(13) 0.42748(12) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.3540(9) 0.6410(8) 0.1931(7) 0.0256(15) Uani 0.693(7) 1 d D U P A 1
H4 H 0.298570 0.717556 0.189173 0.031 Uiso 0.693(7) 1 calc R U P A 1
C5 C 0.4661(8) 0.6150(6) 0.2995(7) 0.0222(13) Uani 0.693(7) 1 d D U P A 1
H5 H 0.490052 0.674818 0.368897 0.027 Uiso 0.693(7) 1 calc R U P A 1
C6 C 0.5448(9) 0.5009(7) 0.3059(6) 0.0170(13) Uani 0.693(7) 1 d D U P A 1
C7 C 0.8495(7) 0.3775(6) 0.5484(5) 0.0154(12) Uani 0.693(7) 1 d D U P A 1
C8 C 0.9097(8) 0.4792(7) 0.6312(6) 0.0232(14) Uani 0.693(7) 1 d D U P A 1
H8 H 0.872719 0.562362 0.612992 0.028 Uiso 0.693(7) 1 calc R U P A 1
C9 C 1.0218(10) 0.4599(8) 0.7386(9) 0.0255(17) Uani 0.693(7) 1 d D U P A 1
H9 H 1.063444 0.529119 0.794857 0.031 Uiso 0.693(7) 1 calc R U P A 1
C10 C 1.0737(14) 0.3372(8) 0.7638(10) 0.0210(19) Uani 0.693(7) 1 d D U P A 1
H10 H 1.151416 0.323469 0.838215 0.025 Uiso 0.693(7) 1 calc R U P A 1
C11 C 1.0141(15) 0.2327(11) 0.6820(10) 0.022(2) Uani 0.693(7) 1 d D U P A 1
H11 H 1.049631 0.149535 0.702704 0.027 Uiso 0.693(7) 1 calc R U P A 1
C12 C 0.9018(9) 0.2520(6) 0.5696(7) 0.0163(13) Uani 0.693(7) 1 d D U P A 1
C13 C 0.6193(2) -0.11257(19) 0.0970(2) 0.0274(4) Uani 1 1 d . . . . .
H13A H 0.658631 -0.140128 0.022405 0.041 Uiso 1 1 calc R U . . .
H13B H 0.508071 -0.097804 0.070937 0.041 Uiso 1 1 calc R U . . .
H13C H 0.636600 -0.178821 0.161328 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7033(2) 0.00874(18) 0.15251(17) 0.0206(4) Uani 1 1 d . . . . .
C15 C 0.8105(2) 0.06756(19) 0.09286(18) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.825328 0.029542 0.015551 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8991(2) 0.17943(19) 0.13793(18) 0.0219(4) Uani 1 1 d . . . . .
C17 C 1.0155(2) 0.2277(2) 0.06425(19) 0.0274(4) Uani 1 1 d D . . . .
H17A H 1.114985 0.187760 0.095532 0.041 Uiso 0.45(4) 1 calc DR U P B 1
H17B H 1.029104 0.320363 0.076021 0.041 Uiso 0.45(4) 1 calc DR U P B 1
H17C H 0.977987 0.206492 -0.026723 0.041 Uiso 0.45(4) 1 calc DR U P B 1
H17D H 0.974039 0.301071 0.014204 0.041 Uiso 0.55(4) 1 calc DR U P B 2
H17E H 1.035797 0.160017 0.006635 0.041 Uiso 0.55(4) 1 calc DR U P B 2
H17F H 1.112240 0.253528 0.123992 0.041 Uiso 0.55(4) 1 calc DR U P B 2
C18 C 0.3136(2) -0.0046(2) 0.3059(2) 0.0305(5) Uani 1 1 d . . . . .
H18A H 0.203957 -0.025227 0.269474 0.046 Uiso 1 1 calc R U . . .
H18B H 0.349855 -0.057836 0.379844 0.046 Uiso 1 1 calc R U . . .
H18C H 0.374694 -0.020565 0.241319 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2261(2) 0.1552(2) 0.4758(2) 0.0284(4) Uani 1 1 d . . . . .
H19A H 0.116732 0.136315 0.436734 0.043 Uiso 1 1 calc R U . . .
H19B H 0.236116 0.238020 0.520667 0.043 Uiso 1 1 calc R U . . .
H19C H 0.264845 0.088902 0.536764 0.043 Uiso 1 1 calc R U . . .
O2A O 0.5417(12) 0.2746(9) 0.1777(10) 0.017(2) Uani 0.307(7) 1 d D U P A 2
C12A C 0.490(2) 0.3915(16) 0.1839(18) 0.017(4) Uani 0.307(7) 1 d D U P A 2
C11A C 0.371(3) 0.444(2) 0.094(3) 0.020(4) Uani 0.307(7) 1 d D U P A 2
H11A H 0.322976 0.394369 0.020884 0.024 Uiso 0.307(7) 1 calc R U P A 2
C10A C 0.320(3) 0.5689(18) 0.1091(18) 0.017(4) Uani 0.307(7) 1 d D U P A 2
H10A H 0.243770 0.604226 0.044053 0.021 Uiso 0.307(7) 1 calc R U P A 2
C9A C 0.384(2) 0.6390(17) 0.2197(16) 0.023(4) Uani 0.307(7) 1 d D U P A 2
H9A H 0.348829 0.721909 0.232196 0.028 Uiso 0.307(7) 1 calc R U P A 2
C8A C 0.4965(17) 0.5883(15) 0.3097(17) 0.021(4) Uani 0.307(7) 1 d D U P A 2
H8A H 0.538301 0.635973 0.386005 0.026 Uiso 0.307(7) 1 calc R U P A 2
C7A C 0.5525(19) 0.4670(12) 0.2927(14) 0.013(3) Uani 0.307(7) 1 d D U P A 2
N1B N 0.6700(7) 0.4065(6) 0.3800(6) 0.0170(17) Uani 0.307(7) 1 d D U P A 2
N2B N 0.7414(7) 0.4738(5) 0.4778(6) 0.0203(18) Uani 0.307(7) 1 d D U P A 2
C6A C 0.8557(17) 0.4161(11) 0.5655(13) 0.015(3) Uani 0.307(7) 1 d D U P A 2
C5A C 0.9374(19) 0.4947(16) 0.6620(15) 0.025(4) Uani 0.307(7) 1 d D U P A 2
H5A H 0.916053 0.582798 0.663868 0.030 Uiso 0.307(7) 1 calc R U P A 2
C4A C 1.050(2) 0.4452(19) 0.755(2) 0.023(4) Uani 0.307(7) 1 d D U P A 2
H4A H 1.108145 0.500728 0.819687 0.027 Uiso 0.307(7) 1 calc R U P A 2
C3A C 1.081(3) 0.3140(18) 0.758(2) 0.020(4) Uani 0.307(7) 1 d D U P A 2
H3A H 1.156323 0.281363 0.825989 0.024 Uiso 0.307(7) 1 calc R U P A 2
C2A C 1.003(3) 0.237(2) 0.665(2) 0.018(5) Uani 0.307(7) 1 d D U P A 2
H2A H 1.024111 0.148468 0.665312 0.022 Uiso 0.307(7) 1 calc R U P A 2
C1A C 0.8890(18) 0.2866(13) 0.5661(14) 0.012(3) Uani 0.307(7) 1 d D U P A 2
O1A O 0.8231(14) 0.1977(9) 0.4796(11) 0.021(2) Uani 0.307(7) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O2 Mn1 1.962(5) . ?
O2 C12 1.329(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.415(11) . ?
C2 C3 1.349(12) . ?
N2A N1A 1.275(5) . ?
N2A C6 1.386(7) . ?
N1A Mn1 2.023(3) . ?
N1A C7 1.416(6) . ?
C1 O1 1.326(8) . ?
C1 C6 1.419(9) . ?
Mn1 O1 1.820(5) . ?
Mn1 O3 1.9589(13) . ?
Mn1 O4 2.1673(13) . ?
Mn1 O5 2.2153(12) . ?
Mn1 O2A 2.024(9) . ?
Mn1 N1B 2.046(7) . ?
Mn1 O1A 1.738(11) . ?
S1 O5 1.5202(13) . ?
S1 C18 1.784(2) . ?
S1 C19 1.779(2) . ?
O3 C14 1.285(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(11) . ?
O4 C16 1.253(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(8) . ?
C7 C8 1.396(8) . ?
C7 C12 1.415(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.504(3) . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(3) . ?
C16 C17 1.507(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O2A C12A 1.327(16) . ?
C12A C11A 1.39(2) . ?
C12A C7A 1.401(15) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.42(2) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.388(19) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.355(16) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.404(14) . ?
C7A N1B 1.413(13) . ?
N1B N2B 1.290(9) . ?
N2B C6A 1.385(13) . ?
C6A C5A 1.375(13) . ?
C6A C1A 1.399(13) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.368(16) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.413(19) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.33(2) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.42(2) . ?
C1A O1A 1.334(15) . ?

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
C12 O2 Mn1 114.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.3(10) . . ?
N1A N2A C6 120.2(4) . . ?
N2A N1A Mn1 129.0(3) . . ?
N2A N1A C7 118.6(4) . . ?
C7 N1A Mn1 112.2(3) . . ?
C2 C1 C6 118.1(7) . . ?
O1 C1 C2 116.5(8) . . ?
O1 C1 C6 125.3(6) . . ?
O2 Mn1 N1A 81.61(14) . . ?
O2 Mn1 O4 89.14(17) . . ?
O2 Mn1 O5 89.58(17) . . ?
N1A Mn1 O4 98.19(7) . . ?
N1A Mn1 O5 87.38(7) . . ?
O1 Mn1 O2 171.42(17) . . ?
O1 Mn1 N1A 90.56(16) . . ?
O1 Mn1 O3 95.82(15) . . ?
O1 Mn1 O4 88.50(18) . . ?
O1 Mn1 O5 93.58(18) . . ?
O3 Mn1 O2 92.23(13) . . ?
O3 Mn1 N1A 172.50(9) . . ?
O3 Mn1 O4 85.94(5) . . ?
O3 Mn1 O5 88.29(5) . . ?
O3 Mn1 O2A 85.8(3) . . ?
O3 Mn1 N1B 163.40(19) . . ?
O4 Mn1 O5 174.04(5) . . ?
O2A Mn1 O4 92.5(4) . . ?
O2A Mn1 O5 88.6(4) . . ?
O2A Mn1 N1B 78.7(3) . . ?
N1B Mn1 O4 100.52(15) . . ?
N1B Mn1 O5 85.44(15) . . ?
O1A Mn1 O3 103.6(3) . . ?
O1A Mn1 O4 92.1(5) . . ?
O1A Mn1 O5 87.8(5) . . ?
O1A Mn1 O2A 169.9(4) . . ?
O1A Mn1 N1B 91.6(3) . . ?
O5 S1 C18 105.83(9) . . ?
O5 S1 C19 104.54(9) . . ?
C19 S1 C18 98.76(10) . . ?
C1 O1 Mn1 126.9(5) . . ?
C14 O3 Mn1 128.18(12) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(9) . . ?
C4 C3 H3 119.0 . . ?
C16 O4 Mn1 124.39(12) . . ?
S1 O5 Mn1 123.27(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(7) . . ?
C6 C5 H5 119.9 . . ?
N2A C6 C1 125.0(6) . . ?
N2A C6 C5 114.5(6) . . ?
C5 C6 C1 120.4(6) . . ?
C8 C7 N1A 125.3(5) . . ?
C8 C7 C12 122.3(6) . . ?
C12 C7 N1A 112.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(7) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(8) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(9) . . ?
C12 C11 H11 120.1 . . ?
O2 C12 C7 119.0(6) . . ?
O2 C12 C11 124.2(7) . . ?
C11 C12 C7 116.8(7) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
O3 C14 C13 114.30(17) . . ?
O3 C14 C15 125.48(17) . . ?
C15 C14 C13 120.21(17) . . ?
C14 C15 H15 117.4 . . ?
C14 C15 C16 125.21(18) . . ?
C16 C15 H15 117.4 . . ?
O4 C16 C15 124.21(18) . . ?
O4 C16 C17 117.39(18) . . ?
C15 C16 C17 118.40(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12A O2A Mn1 115.6(9) . . ?
O2A C12A C11A 125.5(15) . . ?
O2A C12A C7A 118.0(13) . . ?
C11A C12A C7A 116.4(15) . . ?
C12A C11A H11A 118.9 . . ?
C12A C11A C10A 122.1(18) . . ?
C10A C11A H11A 118.9 . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A C11A 119.2(16) . . ?
C9A C10A H10A 120.4 . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A C10A 119.5(15) . . ?
C8A C9A H9A 120.2 . . ?
C9A C8A H8A 119.3 . . ?
C9A C8A C7A 121.5(15) . . ?
C7A C8A H8A 119.3 . . ?
C12A C7A C8A 121.2(13) . . ?
C12A C7A N1B 113.0(11) . . ?
C8A C7A N1B 125.8(12) . . ?
C7A N1B Mn1 114.1(6) . . ?
N2B N1B Mn1 129.3(6) . . ?
N2B N1B C7A 116.6(8) . . ?
N1B N2B C6A 117.7(8) . . ?
N2B C6A C1A 125.7(11) . . ?
C5A C6A N2B 115.4(11) . . ?
C5A C6A C1A 118.9(12) . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A C6A 119.5(16) . . ?
C4A C5A H5A 120.3 . . ?
C5A C4A H4A 119.0 . . ?
C5A C4A C3A 122.0(18) . . ?
C3A C4A H4A 119.0 . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A C4A 119.2(19) . . ?
C2A C3A H3A 120.4 . . ?
C3A C2A H2A 120.2 . . ?
C3A C2A C1A 119.6(18) . . ?
C1A C2A H2A 120.2 . . ?
C6A C1A C2A 120.8(13) . . ?
O1A C1A C6A 126.8(12) . . ?
O1A C1A C2A 112.5(13) . . ?
C1A O1A Mn1 127.6(8) . . ?

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
C2 C1 O1 Mn1 -168.9(8) . . . . ?
C2 C1 C6 N2A -174.4(9) . . . . ?
C2 C1 C6 C5 3.5(15) . . . . ?
C2 C3 C4 C5 1.7(17) . . . . ?
N2A N1A C7 C8 -10.7(8) . . . . ?
N2A N1A C7 C12 169.8(5) . . . . ?
N1A N2A C6 C1 -6.4(11) . . . . ?
N1A N2A C6 C5 175.6(5) . . . . ?
N1A Mn1 O1 C1 -18.5(7) . . . . ?
N1A C7 C8 C9 179.5(7) . . . . ?
N1A C7 C12 O2 2.1(10) . . . . ?
N1A C7 C12 C11 -177.9(8) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
Mn1 O2 C12 C7 3.4(9) . . . . ?
Mn1 O2 C12 C11 -176.6(9) . . . . ?
Mn1 N1A C7 C8 173.2(5) . . . . ?
Mn1 N1A C7 C12 -6.3(6) . . . . ?
Mn1 O3 C14 C13 -161.16(13) . . . . ?
Mn1 O3 C14 C15 18.9(3) . . . . ?
Mn1 O4 C16 C15 -16.3(3) . . . . ?
Mn1 O4 C16 C17 164.63(12) . . . . ?
Mn1 O2A C12A C11A -173(2) . . . . ?
Mn1 O2A C12A C7A 3(3) . . . . ?
Mn1 N1B N2B C6A 0.8(10) . . . . ?
O1 C1 C6 N2A 1.6(15) . . . . ?
O1 C1 C6 C5 179.5(9) . . . . ?
O3 Mn1 O1 C1 157.5(7) . . . . ?
O3 Mn1 O1A C1A 175.1(14) . . . . ?
O3 C14 C15 C16 1.7(3) . . . . ?
C3 C2 C1 O1 -179.6(11) . . . . ?
C3 C2 C1 C6 -3.2(18) . . . . ?
C3 C4 C5 C6 -1.5(13) . . . . ?
O4 Mn1 O1 C1 -116.7(7) . . . . ?
O4 Mn1 O1A C1A 88.8(15) . . . . ?
O5 Mn1 O1 C1 68.9(7) . . . . ?
O5 Mn1 O1A C1A -97.2(15) . . . . ?
C4 C5 C6 N2A 176.9(7) . . . . ?
C4 C5 C6 C1 -1.2(13) . . . . ?
C6 N2A N1A Mn1 -4.5(5) . . . . ?
C6 N2A N1A C7 -179.8(5) . . . . ?
C6 C1 O1 Mn1 15.0(14) . . . . ?
C7 C8 C9 C10 -0.4(14) . . . . ?
C8 C7 C12 O2 -177.4(7) . . . . ?
C8 C7 C12 C11 2.6(12) . . . . ?
C8 C9 C10 C11 0.0(19) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 O2 177.1(11) . . . . ?
C10 C11 C12 C7 -2.8(17) . . . . ?
C12 C7 C8 C9 -1.0(11) . . . . ?
C13 C14 C15 C16 -178.18(18) . . . . ?
C14 C15 C16 O4 -1.6(3) . . . . ?
C14 C15 C16 C17 177.45(17) . . . . ?
C18 S1 O5 Mn1 85.92(11) . . . . ?
C19 S1 O5 Mn1 -170.37(9) . . . . ?
O2A Mn1 O1A C1A -28(4) . . . . ?
O2A C12A C11A C10A 179(2) . . . . ?
O2A C12A C7A C8A -175.8(18) . . . . ?
O2A C12A C7A N1B 3(3) . . . . ?
C12A C11A C10A C9A -4(4) . . . . ?
C12A C7A N1B Mn1 -6.7(19) . . . . ?
C12A C7A N1B N2B 174.7(14) . . . . ?
C11A C12A C7A C8A 0(3) . . . . ?
C11A C12A C7A N1B 179(2) . . . . ?
C11A C10A C9A C8A 2(4) . . . . ?
C10A C9A C8A C7A 1(3) . . . . ?
C9A C8A C7A C12A -2(3) . . . . ?
C9A C8A C7A N1B 179.4(16) . . . . ?
C8A C7A N1B Mn1 171.7(15) . . . . ?
C8A C7A N1B N2B -7(2) . . . . ?
C7A C12A C11A C10A 3(4) . . . . ?
C7A N1B N2B C6A 179.2(12) . . . . ?
N1B Mn1 O1A C1A -11.8(15) . . . . ?
N1B N2B C6A C5A 174.6(11) . . . . ?
N1B N2B C6A C1A -8(2) . . . . ?
N2B C6A C5A C4A 178.1(17) . . . . ?
N2B C6A C1A C2A -176.3(19) . . . . ?
N2B C6A C1A O1A 4(3) . . . . ?
C6A C5A C4A C3A -2(3) . . . . ?
C6A C1A O1A Mn1 9(3) . . . . ?
C5A C6A C1A C2A 1(3) . . . . ?
C5A C6A C1A O1A -179.0(17) . . . . ?
C5A C4A C3A C2A 3(4) . . . . ?
C4A C3A C2A C1A -1(5) . . . . ?
C3A C2A C1A C6A -1(4) . . . . ?
C3A C2A C1A O1A 179(3) . . . . ?
C2A C1A O1A Mn1 -170.7(17) . . . . ?
C1A C6A C5A C4A 1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_Mnazdp_DMSO         
;
RESPONSE: The alert arises because the number of low-angle reflections
were saturated (detector overload) during the original data collection,
which reduced the reported _diffrn_measured_fraction_theta_full.
Despite this limitation, the obtained data were of adequate quality to
determine the structure reliably, and all key structural parameters
are well defined.
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Feazdp_DMSO
_database_code_depnum_ccdc_archive 'CCDC 2512680'
loop_
_audit_author_name
_audit_author_address
'Fumiya Kobayashi'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2026-04-30 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2026-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 Fe N2 O5 S'
_chemical_formula_sum            'C19 H21 Fe N2 O5 S'
_chemical_formula_weight         445.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.3544(5)
_cell_length_b                   17.1176(5)
_cell_length_c                   7.9303(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.9600(10)
_cell_angle_gamma                90
_cell_volume                     1993.67(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7454
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      5.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7462
_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 0.1030 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.9019.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9499
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         5.515
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.901
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                3231
_reflns_number_total             3283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1485 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.068(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2A-N1A \\sim N2B-N1B
 with sigma of 0.02
 N2A-C6 \\sim N2B-C6A
 with sigma of 0.02
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 O2-Fe1 \\sim O2A-Fe1
 with sigma of 0.02
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 O2-C12 \\sim O2A-C12A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 N1A-C6 \\sim N1B-C6A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 Fe1-C12 \\sim Fe1-C12A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O1-Fe1 \\sim O1A-Fe1
 with sigma of 0.02
 N1A-Fe1 \\sim N1B-Fe1
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 N1A-C7 \\sim N1B-C7A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 N1A-C12 \\sim N1B-C12A
 with sigma of 0.04
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 N1A-C8 \\sim N1B-C8A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C1-Fe1 \\sim C1A-Fe1
 with sigma of 0.04
 Fe1-C7 \\sim Fe1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 N2A-C1 \\sim N2B-C1A
 with sigma of 0.04
 N2A-Fe1 \\sim N2B-Fe1
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 N2A-C5 \\sim N2B-C5A
 with sigma of 0.04
 N2A-C7 \\sim N2B-C7A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 O2-C7 \\sim O2A-C7A
 with sigma of 0.04
 O2-C11 \\sim O2A-C11A
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 O1-C2 \\sim O1A-C2A
 with sigma of 0.04
 O1-C6 \\sim O1A-C6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, O1A, O2A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, O1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O2A)=Sof(C12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=
 Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(N1B)=Sof(N2B)=Sof(C6A)=Sof(C5A)=Sof(H5A)=
 Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(O1A)=1-
 FVAR(1)
 Sof(N2A)=Sof(O2)=Sof(C3)=Sof(H3)=Sof(O1)=Sof(N1A)=Sof(C1)=Sof(C2)=Sof(H2)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C5A(H5A), C4A(H4A), C3A(H3A),
 C2A(H2A)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N2A N 0.3056(4) 0.7118(4) 0.2989(7) 0.0266(18) Uani 0.640(13) 1 d D . P A 1
O2 O 0.5405(6) 0.7810(7) 0.606(2) 0.026(2) Uani 0.640(13) 1 d D . P A 1
C3 C 0.2648(11) 0.5011(9) 0.022(3) 0.028(3) Uani 0.640(13) 1 d D . P A 1
H3 H 0.252301 0.453670 -0.043170 0.034 Uiso 0.640(13) 1 calc R U P A 1
O1 O 0.4602(7) 0.6070(8) 0.290(2) 0.027(2) Uani 0.640(13) 1 d D . P A 1
N1A N 0.3836(5) 0.7361(4) 0.3910(11) 0.024(2) Uani 0.640(13) 1 d D . P A 1
C1 C 0.3747(8) 0.5909(9) 0.209(2) 0.022(2) Uani 0.640(13) 1 d D . P A 1
Fe1 Fe 0.52193(4) 0.68904(3) 0.44626(5) 0.02126(17) Uani 1 1 d D . . . .
C2 C 0.3534(13) 0.5204(17) 0.109(5) 0.026(3) Uani 0.640(13) 1 d D . P A 1
H2 H 0.401207 0.486385 0.102696 0.031 Uiso 0.640(13) 1 calc R U P A 1
S1 S 0.54375(6) 0.64830(5) 0.84451(11) 0.0266(2) Uani 1 1 d . . . . .
O3 O 0.65117(19) 0.6606(2) 0.4788(4) 0.0337(7) Uani 1 1 d . . . . .
C4 C 0.1929(7) 0.5501(6) 0.0271(16) 0.030(2) Uani 0.640(13) 1 d D . P A 1
H4 H 0.131888 0.535758 -0.032519 0.036 Uiso 0.640(13) 1 calc R U P A 1
O4 O 0.53267(19) 0.76200(17) 0.2533(4) 0.0307(7) Uani 1 1 d . . . . .
C5 C 0.2108(7) 0.6195(7) 0.1193(14) 0.026(2) Uani 0.640(13) 1 d D . P A 1
H5 H 0.161907 0.653581 0.119024 0.032 Uiso 0.640(13) 1 calc R U P A 1
O5 O 0.52562(19) 0.61803(17) 0.6553(3) 0.0268(6) Uani 1 1 d . . . . .
C6 C 0.3006(8) 0.6408(6) 0.2142(15) 0.024(2) Uani 0.640(13) 1 d D . P A 1
C7 C 0.3869(8) 0.8108(6) 0.4686(16) 0.030(3) Uani 0.640(13) 1 d D . P A 1
C8 C 0.3131(7) 0.8612(7) 0.4335(14) 0.040(3) Uani 0.640(13) 1 d D . P A 1
H8 H 0.255575 0.845241 0.358577 0.048 Uiso 0.640(13) 1 calc R U P A 1
C9 C 0.3238(9) 0.9353(8) 0.5085(19) 0.046(3) Uani 0.640(13) 1 d D . P A 1
H9 H 0.273863 0.970421 0.485805 0.055 Uiso 0.640(13) 1 calc R U P A 1
C10 C 0.4106(12) 0.9574(9) 0.620(3) 0.037(3) Uani 0.640(13) 1 d D . P A 1
H10 H 0.418191 1.007110 0.675418 0.044 Uiso 0.640(13) 1 calc R U P A 1
C11 C 0.4851(15) 0.9070(15) 0.648(5) 0.029(4) Uani 0.640(13) 1 d D . P A 1
H11 H 0.543702 0.923809 0.716873 0.035 Uiso 0.640(13) 1 calc R U P A 1
C12 C 0.4734(8) 0.8322(8) 0.576(2) 0.026(2) Uani 0.640(13) 1 d D . P A 1
C13 C 0.8023(3) 0.6538(3) 0.4657(7) 0.0458(12) Uani 1 1 d . . . . .
H13A H 0.846948 0.696226 0.484850 0.069 Uiso 1 1 calc R U . . .
H13B H 0.811661 0.617910 0.376175 0.069 Uiso 1 1 calc R U . . .
H13C H 0.809958 0.625359 0.576346 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7075(3) 0.6873(2) 0.4036(6) 0.0278(9) Uani 1 1 d . . . . .
C15 C 0.6874(3) 0.7438(3) 0.2734(6) 0.0341(9) Uani 1 1 d . . . . .
H15 H 0.734703 0.759261 0.225450 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6028(3) 0.7797(2) 0.2075(5) 0.0261(8) Uani 1 1 d . . . . .
C17 C 0.5914(3) 0.8434(3) 0.0728(6) 0.0388(10) Uani 1 1 d . . . . .
H17A H 0.620261 0.827638 -0.016994 0.058 Uiso 1 1 calc R U . . .
H17B H 0.619954 0.891374 0.130468 0.058 Uiso 1 1 calc R U . . .
H17C H 0.526339 0.852697 0.016806 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4334(3) 0.6720(3) 0.8611(6) 0.0333(9) Uani 1 1 d . . . . .
H18A H 0.437983 0.686431 0.983013 0.050 Uiso 1 1 calc R U . . .
H18B H 0.393178 0.626678 0.826549 0.050 Uiso 1 1 calc R U . . .
H18C H 0.408385 0.716034 0.782896 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5650(3) 0.5621(3) 0.9740(6) 0.0337(9) Uani 1 1 d . . . . .
H19A H 0.562630 0.574040 1.093485 0.051 Uiso 1 1 calc R U . . .
H19B H 0.625363 0.541671 0.979437 0.051 Uiso 1 1 calc R U . . .
H19C H 0.518639 0.522819 0.920781 0.051 Uiso 1 1 calc R U . . .
O2A O 0.4836(12) 0.5984(14) 0.289(3) 0.025(4) Uani 0.360(13) 1 d D . P A 2
C12A C 0.3958(15) 0.5877(16) 0.216(4) 0.024(4) Uani 0.360(13) 1 d D . P A 2
C11A C 0.362(2) 0.525(3) 0.106(9) 0.027(7) Uani 0.360(13) 1 d D . P A 2
H11A H 0.402032 0.486169 0.086388 0.032 Uiso 0.360(13) 1 calc R U P A 2
C10A C 0.2678(18) 0.5178(15) 0.025(5) 0.025(5) Uani 0.360(13) 1 d D . P A 2
H10A H 0.245472 0.474735 -0.050806 0.030 Uiso 0.360(13) 1 calc R U P A 2
C9A C 0.2051(13) 0.5744(12) 0.053(3) 0.026(4) Uani 0.360(13) 1 d D . P A 2
H9A H 0.141490 0.569289 -0.001528 0.032 Uiso 0.360(13) 1 calc R U P A 2
C8A C 0.2393(13) 0.6358(10) 0.162(2) 0.024(4) Uani 0.360(13) 1 d D . P A 2
H8A H 0.199235 0.674810 0.180749 0.028 Uiso 0.360(13) 1 calc R U P A 2
C7A C 0.3327(12) 0.6420(12) 0.245(3) 0.023(4) Uani 0.360(13) 1 d D . P A 2
N1B N 0.3750(8) 0.7054(7) 0.3515(17) 0.021(4) Uani 0.360(13) 1 d D . P A 2
N2B N 0.3224(8) 0.7606(6) 0.3679(16) 0.034(3) Uani 0.360(13) 1 d D . P A 2
C6A C 0.3614(13) 0.8258(12) 0.464(3) 0.030(4) Uani 0.360(13) 1 d D . P A 2
C5A C 0.3006(14) 0.8855(13) 0.460(4) 0.054(6) Uani 0.360(13) 1 d D . P A 2
H5A H 0.238987 0.878691 0.391883 0.065 Uiso 0.360(13) 1 calc R U P A 2
C4A C 0.3257(17) 0.9552(13) 0.551(4) 0.062(8) Uani 0.360(13) 1 d D . P A 2
H4A H 0.281356 0.994102 0.549981 0.074 Uiso 0.360(13) 1 calc R U P A 2
C3A C 0.417(2) 0.967(2) 0.645(7) 0.046(8) Uani 0.360(13) 1 d D . P A 2
H3A H 0.436719 1.016444 0.696227 0.055 Uiso 0.360(13) 1 calc R U P A 2
C2A C 0.478(3) 0.906(3) 0.661(10) 0.029(6) Uani 0.360(13) 1 d D . P A 2
H2A H 0.538615 0.913526 0.733139 0.035 Uiso 0.360(13) 1 calc R U P A 2
C1A C 0.4523(13) 0.8327(15) 0.574(4) 0.026(4) Uani 0.360(13) 1 d D U P A 2
O1A O 0.5139(11) 0.7769(14) 0.597(3) 0.023(3) Uani 0.360(13) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N2A N1A 1.277(9) . ?
N2A C6 1.380(12) . ?
O2 Fe1 1.986(12) . ?
O2 C12 1.319(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(17) . ?
C3 C4 1.398(14) . ?
O1 C1 1.312(11) . ?
O1 Fe1 1.927(13) . ?
N1A Fe1 2.193(8) . ?
N1A C7 1.414(13) . ?
C1 C2 1.430(19) . ?
C1 C6 1.431(12) . ?
Fe1 O3 1.986(3) . ?
Fe1 O4 2.019(3) . ?
Fe1 O5 2.043(3) . ?
Fe1 O2A 1.97(2) . ?
Fe1 N1B 2.178(12) . ?
Fe1 O1A 1.95(2) . ?
C2 H2 0.9500 . ?
S1 O5 1.534(3) . ?
S1 C18 1.784(5) . ?
S1 C19 1.774(4) . ?
O3 C14 1.270(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(11) . ?
O4 C16 1.270(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(12) . ?
C7 C8 1.386(12) . ?
C7 C12 1.401(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.508(6) . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 C17 1.501(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O2A C12A 1.315(18) . ?
C12A C11A 1.39(3) . ?
C12A C7A 1.406(18) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.40(3) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.43(2) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.361(18) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.397(17) . ?
C7A N1B 1.414(19) . ?
N1B N2B 1.273(15) . ?
N2B C6A 1.385(19) . ?
C6A C5A 1.378(19) . ?
C6A C1A 1.417(19) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.391(18) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.39(2) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.38(3) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.44(3) . ?
C1A O1A 1.319(18) . ?

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
N1A N2A C6 118.3(8) . . ?
C12 O2 Fe1 116.9(7) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(12) . . ?
C4 C3 H3 119.5 . . ?
C1 O1 Fe1 134.6(7) . . ?
N2A N1A Fe1 133.4(7) . . ?
N2A N1A C7 116.9(8) . . ?
C7 N1A Fe1 109.6(6) . . ?
O1 C1 C2 118.9(11) . . ?
O1 C1 C6 123.4(9) . . ?
C2 C1 C6 117.7(11) . . ?
O2 Fe1 N1A 77.7(3) . . ?
O2 Fe1 O4 87.9(5) . . ?
O2 Fe1 O5 89.5(5) . . ?
O1 Fe1 O2 159.7(4) . . ?
O1 Fe1 N1A 82.7(3) . . ?
O1 Fe1 O3 101.0(3) . . ?
O1 Fe1 O4 95.6(5) . . ?
O1 Fe1 O5 88.8(5) . . ?
O3 Fe1 O2 99.2(3) . . ?
O3 Fe1 N1A 171.5(2) . . ?
O3 Fe1 O4 87.17(12) . . ?
O3 Fe1 O5 87.63(12) . . ?
O3 Fe1 N1B 166.3(3) . . ?
O4 Fe1 N1A 84.8(2) . . ?
O4 Fe1 O5 173.73(12) . . ?
O4 Fe1 N1B 88.0(4) . . ?
O5 Fe1 N1A 100.2(2) . . ?
O5 Fe1 N1B 97.9(4) . . ?
O2A Fe1 O3 89.6(5) . . ?
O2A Fe1 O4 94.8(9) . . ?
O2A Fe1 O5 88.7(9) . . ?
O2A Fe1 N1B 78.1(6) . . ?
O1A Fe1 O3 110.5(5) . . ?
O1A Fe1 O4 91.3(8) . . ?
O1A Fe1 O5 87.2(8) . . ?
O1A Fe1 O2A 159.4(7) . . ?
O1A Fe1 N1B 82.4(6) . . ?
C3 C2 C1 121.0(16) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
O5 S1 C18 104.10(19) . . ?
O5 S1 C19 103.62(19) . . ?
C19 S1 C18 99.5(2) . . ?
C14 O3 Fe1 130.0(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.1 . . ?
C16 O4 Fe1 128.9(3) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
S1 O5 Fe1 123.15(17) . . ?
N2A C6 C1 127.4(9) . . ?
N2A C6 C5 113.1(8) . . ?
C5 C6 C1 119.4(8) . . ?
C8 C7 N1A 123.5(9) . . ?
C8 C7 C12 122.3(9) . . ?
C12 C7 N1A 114.1(8) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(8) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(9) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(12) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(16) . . ?
C12 C11 H11 120.0 . . ?
O2 C12 C7 119.2(9) . . ?
O2 C12 C11 122.5(11) . . ?
C11 C12 C7 118.4(12) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
O3 C14 C13 115.8(4) . . ?
O3 C14 C15 124.6(4) . . ?
C15 C14 C13 119.6(4) . . ?
C14 C15 H15 117.7 . . ?
C14 C15 C16 124.7(4) . . ?
C16 C15 H15 117.7 . . ?
O4 C16 C15 124.3(4) . . ?
O4 C16 C17 116.3(4) . . ?
C15 C16 C17 119.4(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12A O2A Fe1 117.8(12) . . ?
O2A C12A C11A 122(2) . . ?
O2A C12A C7A 120.2(17) . . ?
C11A C12A C7A 117(2) . . ?
C12A C11A H11A 119.9 . . ?
C12A C11A C10A 120(3) . . ?
C10A C11A H11A 119.9 . . ?
C11A C10A H10A 119.3 . . ?
C11A C10A C9A 121(2) . . ?
C9A C10A H10A 119.3 . . ?
C10A C9A H9A 121.0 . . ?
C8A C9A C10A 117.9(16) . . ?
C8A C9A H9A 121.0 . . ?
C9A C8A H8A 119.7 . . ?
C9A C8A C7A 120.6(13) . . ?
C7A C8A H8A 119.7 . . ?
C12A C7A N1B 112.7(14) . . ?
C8A C7A C12A 122.4(15) . . ?
C8A C7A N1B 124.7(15) . . ?
C7A N1B Fe1 110.9(10) . . ?
N2B N1B Fe1 133.1(11) . . ?
N2B N1B C7A 116.0(14) . . ?
N1B N2B C6A 118.0(14) . . ?
N2B C6A C1A 126.6(18) . . ?
C5A C6A N2B 113.8(15) . . ?
C5A C6A C1A 119.4(16) . . ?
C6A C5A H5A 118.6 . . ?
C6A C5A C4A 122.8(16) . . ?
C4A C5A H5A 118.6 . . ?
C5A C4A H4A 120.5 . . ?
C5A C4A C3A 118.9(19) . . ?
C3A C4A H4A 120.5 . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A C4A 119(2) . . ?
C2A C3A H3A 120.3 . . ?
C3A C2A H2A 118.9 . . ?
C3A C2A C1A 122(3) . . ?
C1A C2A H2A 118.9 . . ?
C6A C1A C2A 117(2) . . ?
O1A C1A C6A 124.2(18) . . ?
O1A C1A C2A 119(2) . . ?
C1A O1A Fe1 130.0(15) . . ?

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
N2A N1A C7 C8 -7.5(15) . . . . ?
N2A N1A C7 C12 176.6(9) . . . . ?
C3 C4 C5 C6 -2.3(16) . . . . ?
O1 C1 C2 C3 -180(2) . . . . ?
O1 C1 C6 N2A 0.9(16) . . . . ?
O1 C1 C6 C5 178.5(9) . . . . ?
N1A N2A C6 C1 -3.4(13) . . . . ?
N1A N2A C6 C5 178.9(7) . . . . ?
N1A C7 C8 C9 -176.6(10) . . . . ?
N1A C7 C12 O2 -4.9(16) . . . . ?
N1A C7 C12 C11 176(2) . . . . ?
Fe1 O2 C12 C7 16.0(15) . . . . ?
Fe1 O2 C12 C11 -164(2) . . . . ?
Fe1 O1 C1 C2 -176(2) . . . . ?
Fe1 O1 C1 C6 4.2(17) . . . . ?
Fe1 N1A C7 C8 168.9(8) . . . . ?
Fe1 N1A C7 C12 -7.0(11) . . . . ?
Fe1 O3 C14 C13 178.0(3) . . . . ?
Fe1 O3 C14 C15 -1.6(6) . . . . ?
Fe1 O4 C16 C15 7.4(6) . . . . ?
Fe1 O4 C16 C17 -172.8(3) . . . . ?
Fe1 O2A C12A C11A -179(4) . . . . ?
Fe1 O2A C12A C7A 3(3) . . . . ?
Fe1 N1B N2B C6A 0(2) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C1 C6 N2A -179(2) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
O3 C14 C15 C16 0.5(7) . . . . ?
C4 C3 C2 C1 1(4) . . . . ?
C4 C5 C6 N2A -179.7(8) . . . . ?
C4 C5 C6 C1 2.3(13) . . . . ?
C6 N2A N1A Fe1 1.5(12) . . . . ?
C6 N2A N1A C7 176.8(9) . . . . ?
C6 C1 C2 C3 -1(4) . . . . ?
C7 C8 C9 C10 0.1(19) . . . . ?
C8 C7 C12 O2 179.2(11) . . . . ?
C8 C7 C12 C11 0(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 -4(5) . . . . ?
C10 C11 C12 O2 -177(3) . . . . ?
C10 C11 C12 C7 3(5) . . . . ?
C12 C7 C8 C9 -1.1(16) . . . . ?
C13 C14 C15 C16 -179.1(4) . . . . ?
C14 C15 C16 O4 -3.5(7) . . . . ?
C14 C15 C16 C17 176.7(4) . . . . ?
C18 S1 O5 Fe1 89.2(2) . . . . ?
C19 S1 O5 Fe1 -167.1(2) . . . . ?
O2A C12A C11A C10A -177(4) . . . . ?
O2A C12A C7A C8A 175.9(18) . . . . ?
O2A C12A C7A N1B 1(3) . . . . ?
C12A C11A C10A C9A -1(7) . . . . ?
C12A C7A N1B Fe1 -4.1(19) . . . . ?
C12A C7A N1B N2B 173.3(16) . . . . ?
C11A C12A C7A C8A -2(5) . . . . ?
C11A C12A C7A N1B -177(4) . . . . ?
C11A C10A C9A C8A 0(5) . . . . ?
C10A C9A C8A C7A -1(3) . . . . ?
C9A C8A C7A C12A 2(2) . . . . ?
C9A C8A C7A N1B 176.6(17) . . . . ?
C8A C7A N1B Fe1 -178.8(13) . . . . ?
C8A C7A N1B N2B -1(2) . . . . ?
C7A C12A C11A C10A 1(7) . . . . ?
C7A N1B N2B C6A -176.7(18) . . . . ?
N1B N2B C6A C5A 173.9(17) . . . . ?
N1B N2B C6A C1A -12(3) . . . . ?
N2B C6A C5A C4A 178(2) . . . . ?
N2B C6A C1A C2A -180(4) . . . . ?
N2B C6A C1A O1A 1(4) . . . . ?
C6A C5A C4A C3A 3(4) . . . . ?
C6A C1A O1A Fe1 24(3) . . . . ?
C5A C6A C1A C2A -6(5) . . . . ?
C5A C6A C1A O1A 175(2) . . . . ?
C5A C4A C3A C2A -7(7) . . . . ?
C4A C3A C2A C1A 5(9) . . . . ?
C3A C2A C1A C6A 2(9) . . . . ?
C3A C2A C1A O1A -179(5) . . . . ?
C2A C1A O1A Fe1 -155(4) . . . . ?
C1A C6A C5A C4A 4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Feazdp_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2512678'
loop_
_audit_author_name
_audit_author_address
'Fumiya Kobayashi'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2025-12-02 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 Fe N2 O5'
_chemical_formula_sum            'C18 H19 Fe N2 O5'
_chemical_formula_weight         399.20
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.4010(10)
_cell_length_b                   16.4977(13)
_cell_length_c                   8.6621(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.098(3)
_cell_angle_gamma                90
_cell_volume                     1739.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6397
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.8341.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14580
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2657
_reflns_number_total             3000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+1.6252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5A
 0.87 with sigma of 0.01
 Fe1-H5A
 2.641199 with sigma of 0.02
 C18-H5A
 1.879266 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66755(3) 0.44835(2) 0.19455(4) 0.02476(17) Uani 1 1 d D . . . .
C2 C 0.8037(2) 0.43197(19) 0.6769(3) 0.0334(7) Uani 1 1 d . . . . .
H2 H 0.759401 0.388354 0.700207 0.040 Uiso 1 1 calc R U . . .
N2 N 0.84623(18) 0.57378(15) 0.3562(3) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.64935(15) 0.49624(12) -0.0202(2) 0.0295(4) Uani 1 1 d . . . . .
C3 C 0.8866(3) 0.4616(2) 0.7927(4) 0.0387(7) Uani 1 1 d . . . . .
H3 H 0.898815 0.437637 0.894307 0.046 Uiso 1 1 calc R U . . .
O3 O 0.55999(15) 0.36273(11) 0.1200(2) 0.0298(5) Uani 1 1 d . . . . .
C4 C 0.9525(3) 0.5256(2) 0.7640(4) 0.0401(8) Uani 1 1 d . . . . .
H4 H 1.009242 0.545142 0.845160 0.048 Uiso 1 1 calc R U . . .
O4 O 0.78546(15) 0.37125(12) 0.1558(3) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.9351(2) 0.56039(19) 0.6181(4) 0.0342(7) Uani 1 1 d . . . . .
H5 H 0.979885 0.604487 0.598614 0.041 Uiso 1 1 calc R U . . .
O5 O 0.53241(16) 0.51742(14) 0.2241(2) 0.0372(5) Uani 1 1 d D . . . .
H5A H 0.4717(13) 0.5140(19) 0.156(3) 0.056 Uiso 1 1 d D U . . .
C6 C 0.8513(2) 0.53165(18) 0.4956(3) 0.0291(6) Uani 1 1 d . . . . .
C7 C 0.7796(2) 0.59427(17) 0.0949(3) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.8414(2) 0.66394(18) 0.0830(4) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.891720 0.683353 0.172089 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8290(2) 0.70464(18) -0.0592(4) 0.0332(7) Uani 1 1 d . . . . .
H9 H 0.869888 0.752549 -0.067980 0.040 Uiso 1 1 calc R U . . .
O1 O 0.70435(17) 0.43559(13) 0.4172(2) 0.0351(5) Uani 1 1 d . . . . .
N1 N 0.78061(18) 0.54857(13) 0.2341(3) 0.0271(5) Uani 1 1 d . . . . .
C1 C 0.7839(2) 0.46549(18) 0.5251(3) 0.0282(6) Uani 1 1 d . . . . .
C10 C 0.7553(2) 0.67439(18) -0.1905(4) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.746928 0.702033 -0.288265 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6953(2) 0.60528(18) -0.1791(3) 0.0299(6) Uani 1 1 d . . . . .
H11 H 0.646139 0.585569 -0.269145 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7061(2) 0.56383(16) -0.0363(3) 0.0264(6) Uani 1 1 d . . . . .
C13 C 0.4663(2) 0.2603(2) -0.0413(4) 0.0386(7) Uani 1 1 d . . . . .
H13A H 0.483240 0.212670 -0.099858 0.058 Uiso 1 1 calc R U . . .
H13B H 0.420067 0.297722 -0.113244 0.058 Uiso 1 1 calc R U . . .
H13C H 0.427234 0.243311 0.041350 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5714(2) 0.30220(16) 0.0320(3) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.6710(2) 0.27457(19) 0.0027(4) 0.0352(7) Uani 1 1 d . . . . .
H15 H 0.670250 0.230186 -0.067417 0.042 Uiso 1 1 calc R U . . .
C16 C 0.7725(2) 0.30837(18) 0.0704(4) 0.0336(7) Uani 1 1 d . . . . .
C17 C 0.8759(3) 0.2676(2) 0.0421(5) 0.0486(9) Uani 1 1 d . . . . .
H17A H 0.856384 0.222512 -0.031722 0.073 Uiso 1 1 calc R U . . .
H17B H 0.917673 0.246875 0.141903 0.073 Uiso 1 1 calc R U . . .
H17C H 0.920781 0.306869 -0.002353 0.073 Uiso 1 1 calc R U . . .
C18 C 0.5217(3) 0.5742(2) 0.3403(4) 0.0452(8) Uani 1 1 d D . . . .
H18A H 0.469208 0.554048 0.402637 0.068 Uiso 1 1 calc R U . . .
H18B H 0.494972 0.625662 0.290492 0.068 Uiso 1 1 calc R U . . .
H18C H 0.593264 0.582788 0.409212 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.9938(19) . ?
Fe1 O3 1.9646(18) . ?
Fe1 O4 2.014(2) . ?
Fe1 O5 2.083(2) . ?
Fe1 O1 1.906(2) . ?
Fe1 N1 2.152(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C2 C1 1.404(4) . ?
N2 C6 1.385(4) . ?
N2 N1 1.273(3) . ?
O2 C12 1.340(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
O3 C14 1.280(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(5) . ?
O4 C16 1.266(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(4) . ?
O5 H5A 0.864(9) . ?
O5 C18 1.401(4) . ?
C6 C1 1.427(4) . ?
C7 C8 1.396(4) . ?
C7 N1 1.420(4) . ?
C7 C12 1.406(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(4) . ?
O1 C1 1.318(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.503(4) . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(4) . ?
C16 C17 1.509(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O2 Fe1 O4 92.87(8) . . ?
O2 Fe1 O5 87.05(8) . . ?
O2 Fe1 N1 78.31(8) . . ?
O3 Fe1 O2 91.74(8) . . ?
O3 Fe1 O4 87.70(8) . . ?
O3 Fe1 O5 85.54(8) . . ?
O3 Fe1 N1 170.04(9) . . ?
O4 Fe1 O5 173.24(8) . . ?
O4 Fe1 N1 92.30(8) . . ?
O5 Fe1 N1 94.31(9) . . ?
O1 Fe1 O2 161.81(8) . . ?
O1 Fe1 O3 105.56(9) . . ?
O1 Fe1 O4 93.37(9) . . ?
O1 Fe1 O5 88.73(9) . . ?
O1 Fe1 N1 84.38(9) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
N1 N2 C6 118.3(2) . . ?
C12 O2 Fe1 117.35(17) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C14 O3 Fe1 127.64(17) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C16 O4 Fe1 126.89(18) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
Fe1 O5 H5A 119.8(13) . . ?
C18 O5 Fe1 130.14(19) . . ?
C18 O5 H5A 110.0(13) . . ?
N2 C6 C5 112.9(3) . . ?
N2 C6 C1 127.6(3) . . ?
C5 C6 C1 119.5(3) . . ?
C8 C7 N1 125.7(3) . . ?
C8 C7 C12 120.9(3) . . ?
C12 C7 N1 113.3(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C1 O1 Fe1 132.63(19) . . ?
N2 N1 Fe1 132.5(2) . . ?
N2 N1 C7 115.6(2) . . ?
C7 N1 Fe1 111.93(17) . . ?
C2 C1 C6 117.8(3) . . ?
O1 C1 C2 119.3(3) . . ?
O1 C1 C6 122.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
O2 C12 C7 119.0(3) . . ?
O2 C12 C11 122.5(3) . . ?
C11 C12 C7 118.5(3) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
O3 C14 C13 115.1(3) . . ?
O3 C14 C15 124.8(3) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C16 123.7(3) . . ?
C16 C15 H15 118.2 . . ?
O4 C16 C15 125.0(3) . . ?
O4 C16 C17 116.4(3) . . ?
C15 C16 C17 118.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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 O2 C12 C7 3.8(3) . . . . ?
Fe1 O2 C12 C11 -176.4(2) . . . . ?
Fe1 O3 C14 C13 -163.82(19) . . . . ?
Fe1 O3 C14 C15 16.3(4) . . . . ?
Fe1 O4 C16 C15 -8.9(4) . . . . ?
Fe1 O4 C16 C17 171.5(2) . . . . ?
Fe1 O1 C1 C2 -166.8(2) . . . . ?
Fe1 O1 C1 C6 13.9(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
N2 C6 C1 C2 -179.8(3) . . . . ?
N2 C6 C1 O1 -0.4(5) . . . . ?
C3 C2 C1 C6 -0.9(4) . . . . ?
C3 C2 C1 O1 179.8(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
O3 C14 C15 C16 2.1(5) . . . . ?
C4 C5 C6 N2 -179.6(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C5 C6 C1 C2 0.5(4) . . . . ?
C5 C6 C1 O1 179.9(3) . . . . ?
C6 N2 N1 Fe1 0.4(4) . . . . ?
C6 N2 N1 C7 -179.8(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C7 N1 Fe1 178.2(2) . . . . ?
C8 C7 N1 N2 -1.6(4) . . . . ?
C8 C7 C12 O2 179.2(2) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
N1 N2 C6 C5 173.8(2) . . . . ?
N1 N2 C6 C1 -5.9(4) . . . . ?
N1 C7 C8 C9 -177.3(3) . . . . ?
N1 C7 C12 O2 -2.2(4) . . . . ?
N1 C7 C12 C11 178.0(2) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C10 C11 C12 O2 -179.9(3) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C12 C7 N1 Fe1 -0.3(3) . . . . ?
C12 C7 N1 N2 179.8(2) . . . . ?
C13 C14 C15 C16 -177.8(3) . . . . ?
C14 C15 C16 O4 -5.7(5) . . . . ?
C14 C15 C16 C17 173.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mnazdp_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2512679'
loop_
_audit_author_name
_audit_author_address
'Fumiya Kobayashi'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2026-04-30 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2026-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 Mn N2 O5'
_chemical_formula_sum            'C18 H19 Mn N2 O5'
_chemical_formula_weight         398.29
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.5148(5)
_cell_length_b                   16.7477(7)
_cell_length_c                   8.7014(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.542(2)
_cell_angle_gamma                90
_cell_volume                     1780.24(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      3.336
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.8198.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2780
_reflns_number_total             3137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.9577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Mn01-N1 \\sim Mn01-N1A
 with sigma of 0.02
 O2-C12 \\sim O2A-C12A
 with sigma of 0.02
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 N2-N1 \\sim N2A-N1A
 with sigma of 0.02
 N2-C7 \\sim N2A-C7A
 with sigma of 0.02
 N1-C6 \\sim N1A-C6A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C12-C7 \\sim C12A-C7A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 Mn01-N2 \\sim Mn01-N2A
 with sigma of 0.04
 Mn01-C12 \\sim Mn01-C12A
 with sigma of 0.04
 Mn01-C1 \\sim Mn01-C1A
 with sigma of 0.04
 Mn01-C6 \\sim Mn01-C6A
 with sigma of 0.04
 O2-C11 \\sim O2A-C11A
 with sigma of 0.04
 O2-C7 \\sim O2A-C7A
 with sigma of 0.04
 O1-C2 \\sim O1A-C2A
 with sigma of 0.04
 O1-C6 \\sim O1A-C6A
 with sigma of 0.04
 N2-C12 \\sim N2A-C12A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8A
 with sigma of 0.04
 N2-C6 \\sim N2A-C6A
 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.04
 N1-C7 \\sim N1A-C7A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C12-C8 \\sim C12A-C8A
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 C11-C7 \\sim C11A-C7A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.04
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O2, O1, N2, N1, C12, C3, C2, C1, C11, C10, C9, C8, C7, C6, C5, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2A, O1A, N2A, N1A, C12A, C3A, C2A, C1A, C11A, C10A, C9A, C8A, C7A, C6A, C5A,
 C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5AA)=Sof(C6A)=Sof(N1A)=Sof(N2A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(O2A)=1-
 FVAR(1)
 Sof(O2)=Sof(O1)=Sof(N2)=Sof(N1)=Sof(C12)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=
 Sof(C1)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=
 Sof(C7)=Sof(C6)=Sof(C5)=Sof(H5A)=Sof(C4)=Sof(H4)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C15(H15), C11(H11), C10(H10), C9(H9), C8(H8), C5(H5A), C4(H4),
  C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5AA), C8A(H8A), C9A(H9A), C10A(H10A),
 C11A(H11A)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
6.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mn01 Mn 0.31749(3) 0.45144(2) 0.81099(4) 0.03462(14) Uani 1 1 d D . . . .
O2 O 0.2856(4) 0.4300(3) 0.5964(5) 0.0469(9) Uani 0.875(5) 1 d D . P A 1
O1 O 0.3474(5) 0.4926(3) 1.0246(5) 0.0400(9) Uani 0.875(5) 1 d D . P A 1
O3 O 0.42207(13) 0.36755(9) 0.8738(2) 0.0420(4) Uani 1 1 d . . . . .
O4 O 0.19409(13) 0.37142(10) 0.8558(2) 0.0489(4) Uani 1 1 d . . . . .
O5 O 0.45919(16) 0.52998(12) 0.7786(2) 0.0569(5) Uani 1 1 d . . . . .
H5 H 0.516(3) 0.5227(18) 0.835(4) 0.085 Uiso 1 1 calc R U . . .
N2 N 0.15398(18) 0.57165(14) 0.6459(3) 0.0358(6) Uani 0.875(5) 1 d D . P A 1
N1 N 0.21702(19) 0.54637(14) 0.7711(3) 0.0321(6) Uani 0.875(5) 1 d D . P A 1
C12 C 0.2094(5) 0.4621(4) 0.4846(5) 0.0375(10) Uani 0.875(5) 1 d D . P A 1
C3 C 0.2567(8) 0.6745(4) 1.1899(6) 0.0471(15) Uani 0.875(5) 1 d D . P A 1
H3 H 0.269193 0.703558 1.285859 0.056 Uiso 0.875(5) 1 calc R U P A 1
C2 C 0.3119(9) 0.6036(5) 1.1828(7) 0.0448(13) Uani 0.875(5) 1 d D . P A 1
H2 H 0.360565 0.583694 1.274009 0.054 Uiso 0.875(5) 1 calc R U P A 1
C1 C 0.2961(5) 0.5610(3) 1.0403(5) 0.0344(9) Uani 0.875(5) 1 d D . P A 1
C13 C 0.5216(2) 0.26688(16) 1.0294(3) 0.0538(7) Uani 1 1 d . . . . .
H13A H 0.508741 0.219648 1.089358 0.081 Uiso 1 1 calc R U . . .
H13B H 0.569927 0.303996 1.098948 0.081 Uiso 1 1 calc R U . . .
H13C H 0.555950 0.250653 0.943257 0.081 Uiso 1 1 calc R U . . .
C14 C 0.41417(19) 0.30731(13) 0.9626(3) 0.0382(5) Uani 1 1 d . . . . .
C15 C 0.3194(2) 0.27885(15) 0.9971(3) 0.0478(6) Uani 1 1 d . . . . .
H15 H 0.325594 0.234445 1.066414 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2142(2) 0.30956(14) 0.9391(3) 0.0440(6) Uani 1 1 d . . . . .
C17 C 0.1177(2) 0.26586(19) 0.9775(4) 0.0694(9) Uani 1 1 d . . . . .
H17A H 0.071727 0.303669 1.019995 0.104 Uiso 1 1 calc R U . . .
H17B H 0.144083 0.224311 1.055883 0.104 Uiso 1 1 calc R U . . .
H17C H 0.074637 0.241257 0.881695 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4731(3) 0.5777(2) 0.6555(4) 0.0760(10) Uani 1 1 d . . . . .
H18A H 0.527746 0.618986 0.694904 0.114 Uiso 1 1 calc R U . . .
H18B H 0.403325 0.603127 0.607250 0.114 Uiso 1 1 calc R U . . .
H18C H 0.498161 0.545083 0.576728 0.114 Uiso 1 1 calc R U . . .
C11 C 0.1939(8) 0.4297(6) 0.3323(7) 0.049(2) Uani 0.875(5) 1 d D . P A 1
H11 H 0.237261 0.385677 0.313611 0.059 Uiso 0.875(5) 1 calc R U P A 1
C10 C 0.1173(8) 0.4608(5) 0.2107(7) 0.0497(14) Uani 0.875(5) 1 d D . P A 1
H10 H 0.108419 0.438054 0.108698 0.060 Uiso 0.875(5) 1 calc R U P A 1
C9 C 0.0518(4) 0.5256(3) 0.2336(5) 0.0501(11) Uani 0.875(5) 1 d D . P A 1
H9 H -0.003021 0.545132 0.148863 0.060 Uiso 0.875(5) 1 calc R U P A 1
C8 C 0.0673(3) 0.5604(3) 0.3787(5) 0.0432(9) Uani 0.875(5) 1 d D . P A 1
H8 H 0.024760 0.605530 0.393487 0.052 Uiso 0.875(5) 1 calc R U P A 1
C7 C 0.1461(4) 0.5300(3) 0.5072(4) 0.0350(8) Uani 0.875(5) 1 d D . P A 1
C6 C 0.2239(4) 0.5928(2) 0.9098(4) 0.0346(8) Uani 0.875(5) 1 d D . P A 1
C5 C 0.1662(4) 0.6633(2) 0.9184(5) 0.0418(9) Uani 0.875(5) 1 d D . P A 1
H5A H 0.115950 0.682870 0.828434 0.050 Uiso 0.875(5) 1 calc R U P A 1
C4 C 0.1831(5) 0.7040(3) 1.0589(5) 0.0476(11) Uani 0.875(5) 1 d D . P A 1
H4 H 0.144604 0.752237 1.066502 0.057 Uiso 0.875(5) 1 calc R U P A 1
O1A O 0.307(3) 0.4128(19) 0.582(3) 0.036(5) Uani 0.125(5) 1 d D . P A 2
C1A C 0.232(3) 0.453(2) 0.480(3) 0.025(5) Uani 0.125(5) 1 d D . P A 2
C2A C 0.190(4) 0.428(3) 0.322(4) 0.031(9) Uani 0.125(5) 1 d D . P A 2
H2A H 0.222534 0.383228 0.282313 0.037 Uiso 0.125(5) 1 calc R U P A 2
C3A C 0.104(5) 0.467(4) 0.224(5) 0.044(11) Uani 0.125(5) 1 d D . P A 2
H3A H 0.076948 0.448265 0.120306 0.053 Uiso 0.125(5) 1 calc R U P A 2
C4A C 0.057(3) 0.535(2) 0.278(3) 0.039(6) Uani 0.125(5) 1 d D . P A 2
H4A H 0.003326 0.565844 0.208856 0.046 Uiso 0.125(5) 1 calc R U P A 2
C5A C 0.092(2) 0.5540(15) 0.432(2) 0.031(5) Uani 0.125(5) 1 d D . P A 2
H5AA H 0.056803 0.596725 0.474107 0.037 Uiso 0.125(5) 1 calc R U P A 2
C6A C 0.174(2) 0.5141(16) 0.529(2) 0.026(4) Uani 0.125(5) 1 d D . P A 2
N1A N 0.2111(12) 0.5322(8) 0.6944(15) 0.029(4) Uani 0.125(5) 1 d D . P A 2
N2A N 0.1697(12) 0.5938(8) 0.7446(16) 0.031(4) Uani 0.125(5) 1 d D . P A 2
C7A C 0.204(3) 0.6121(18) 0.902(2) 0.032(5) Uani 0.125(5) 1 d D . P A 2
C8A C 0.162(3) 0.6843(16) 0.950(3) 0.034(5) Uani 0.125(5) 1 d D . P A 2
H8A H 0.116797 0.717137 0.873704 0.040 Uiso 0.125(5) 1 calc R U P A 2
C9A C 0.187(4) 0.707(2) 1.102(3) 0.041(7) Uani 0.125(5) 1 d D . P A 2
H9A H 0.155525 0.754776 1.132650 0.049 Uiso 0.125(5) 1 calc R U P A 2
C10A C 0.259(4) 0.662(2) 1.215(4) 0.029(6) Uani 0.125(5) 1 d D . P A 2
H10A H 0.273169 0.678138 1.322545 0.035 Uiso 0.125(5) 1 calc R U P A 2
C11A C 0.308(6) 0.594(3) 1.174(4) 0.032(4) Uani 0.125(5) 1 d D U P A 2
H11A H 0.359004 0.565514 1.249560 0.039 Uiso 0.125(5) 1 calc R U P A 2
C12A C 0.280(4) 0.569(2) 1.016(3) 0.035(7) Uani 0.125(5) 1 d D . P A 2
O2A O 0.329(4) 0.500(2) 0.993(4) 0.045(7) Uani 0.125(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mn01 O2 1.858(4) . ?
Mn01 O1 1.941(4) . ?
Mn01 O3 1.9171(15) . ?
Mn01 O4 2.1436(18) . ?
Mn01 O5 2.2740(19) . ?
Mn01 N1 2.010(2) . ?
Mn01 O1A 2.07(3) . ?
Mn01 N1A 2.012(13) . ?
Mn01 O2A 1.76(3) . ?
O2 C12 1.320(4) . ?
O1 C1 1.334(4) . ?
O3 C14 1.287(3) . ?
O4 C16 1.258(3) . ?
O5 H5 0.78(4) . ?
O5 C18 1.378(3) . ?
N2 N1 1.271(3) . ?
N2 C7 1.379(4) . ?
N1 C6 1.423(4) . ?
C12 C11 1.406(5) . ?
C12 C7 1.423(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(5) . ?
C3 C4 1.391(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.407(5) . ?
C1 C6 1.394(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.504(3) . ?
C14 C15 1.371(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(3) . ?
C16 C17 1.510(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.367(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.399(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.366(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.415(4) . ?
C6 C5 1.394(5) . ?
C5 H5A 0.9500 . ?
C5 C4 1.376(5) . ?
C4 H4 0.9500 . ?
O1A C1A 1.322(17) . ?
C1A C2A 1.424(19) . ?
C1A C6A 1.375(17) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.39(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.402(19) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.360(17) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.360(17) . ?
C6A N1A 1.445(15) . ?
N1A N2A 1.272(15) . ?
N2A C7A 1.381(16) . ?
C7A C8A 1.412(17) . ?
C7A C12A 1.416(17) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.348(17) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.404(18) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.37(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.402(19) . ?
C12A O2A 1.346(17) . ?

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
O2 Mn01 O1 170.31(19) . . ?
O2 Mn01 O3 97.43(11) . . ?
O2 Mn01 O4 93.2(2) . . ?
O2 Mn01 O5 89.4(2) . . ?
O2 Mn01 N1 89.41(11) . . ?
O1 Mn01 O4 92.6(2) . . ?
O1 Mn01 O5 85.4(2) . . ?
O1 Mn01 N1 82.38(11) . . ?
O3 Mn01 O1 90.55(11) . . ?
O3 Mn01 O4 87.94(7) . . ?
O3 Mn01 O5 87.52(7) . . ?
O3 Mn01 N1 172.63(9) . . ?
O3 Mn01 O1A 86.7(6) . . ?
O3 Mn01 N1A 166.6(4) . . ?
O4 Mn01 O5 175.01(7) . . ?
N1 Mn01 O4 94.45(8) . . ?
N1 Mn01 O5 89.80(8) . . ?
O1A Mn01 O4 94.6(11) . . ?
O1A Mn01 O5 87.2(11) . . ?
N1A Mn01 O4 95.1(5) . . ?
N1A Mn01 O5 89.8(5) . . ?
N1A Mn01 O1A 80.1(7) . . ?
O2A Mn01 O3 99.5(8) . . ?
O2A Mn01 O4 93(2) . . ?
O2A Mn01 O5 86(2) . . ?
O2A Mn01 O1A 170.5(19) . . ?
O2A Mn01 N1A 93.4(9) . . ?
C12 O2 Mn01 128.7(2) . . ?
C1 O1 Mn01 114.0(2) . . ?
C14 O3 Mn01 127.51(15) . . ?
C16 O4 Mn01 123.93(16) . . ?
Mn01 O5 H5 117.1 . . ?
C18 O5 Mn01 131.74(19) . . ?
C18 O5 H5 109.5 . . ?
N1 N2 C7 119.6(3) . . ?
N2 N1 Mn01 131.3(2) . . ?
N2 N1 C6 117.2(3) . . ?
C6 N1 Mn01 111.44(19) . . ?
O2 C12 C11 117.8(4) . . ?
O2 C12 C7 124.0(3) . . ?
C11 C12 C7 118.1(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
O1 C1 C2 123.2(4) . . ?
O1 C1 C6 119.1(3) . . ?
C6 C1 C2 117.8(4) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
O3 C14 C13 114.0(2) . . ?
O3 C14 C15 125.9(2) . . ?
C15 C14 C13 120.1(2) . . ?
C14 C15 H15 117.2 . . ?
C14 C15 C16 125.7(2) . . ?
C16 C15 H15 117.2 . . ?
O4 C16 C15 124.3(2) . . ?
O4 C16 C17 117.2(2) . . ?
C15 C16 C17 118.4(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.3(5) . . ?
C9 C10 H10 119.4 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
N2 C7 C12 126.1(3) . . ?
N2 C7 C8 114.5(3) . . ?
C8 C7 C12 119.4(3) . . ?
C1 C6 N1 113.0(3) . . ?
C5 C6 N1 124.8(3) . . ?
C5 C6 C1 122.1(3) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5A 120.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C1A O1A Mn01 112.0(14) . . ?
O1A C1A C2A 124(2) . . ?
O1A C1A C6A 120.9(17) . . ?
C6A C1A C2A 114.2(17) . . ?
C1A C2A H2A 119.1 . . ?
C3A C2A C1A 122(2) . . ?
C3A C2A H2A 119.1 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 121(2) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 121.6 . . ?
C5A C4A C3A 117(2) . . ?
C5A C4A H4A 121.6 . . ?
C4A C5A H5AA 118.9 . . ?
C4A C5A C6A 122.2(17) . . ?
C6A C5A H5AA 118.9 . . ?
C1A C6A N1A 113.0(14) . . ?
C5A C6A C1A 123.8(15) . . ?
C5A C6A N1A 123.3(15) . . ?
C6A N1A Mn01 113.2(10) . . ?
N2A N1A Mn01 130.2(12) . . ?
N2A N1A C6A 116.5(13) . . ?
N1A N2A C7A 117.4(15) . . ?
N2A C7A C8A 115.4(17) . . ?
N2A C7A C12A 126.8(17) . . ?
C8A C7A C12A 117.7(16) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A C7A 120.8(19) . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A H9A 119.7 . . ?
C8A C9A C10A 121(2) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A C9A 121(2) . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A H11A 120.7 . . ?
C10A C11A C12A 119(2) . . ?
C12A C11A H11A 120.7 . . ?
C11A C12A C7A 120.9(18) . . ?
O2A C12A C7A 126.3(19) . . ?
O2A C12A C11A 113(2) . . ?
C12A O2A Mn01 125.7(19) . . ?

loop_
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_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
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_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
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_geom_torsion_publ_flag
Mn01 O2 C12 C11 -173.4(8) . . . . ?
Mn01 O2 C12 C7 10.0(8) . . . . ?
Mn01 O1 C1 C2 -175.7(8) . . . . ?
Mn01 O1 C1 C6 3.6(8) . . . . ?
Mn01 O3 C14 C13 -162.18(17) . . . . ?
Mn01 O3 C14 C15 18.4(3) . . . . ?
Mn01 O4 C16 C15 -8.5(4) . . . . ?
Mn01 O4 C16 C17 171.74(19) . . . . ?
Mn01 N1 C6 C1 -1.4(5) . . . . ?
Mn01 N1 C6 C5 178.3(3) . . . . ?
Mn01 O1A C1A C2A -165(4) . . . . ?
Mn01 O1A C1A C6A 2(4) . . . . ?
Mn01 N1A N2A C7A 3(3) . . . . ?
O2 C12 C11 C10 -179.1(10) . . . . ?
O2 C12 C7 N2 -0.2(8) . . . . ?
O2 C12 C7 C8 179.1(5) . . . . ?
O1 C1 C6 N1 -1.4(7) . . . . ?
O1 C1 C6 C5 178.9(5) . . . . ?
O3 Mn01 O2 C12 172.4(5) . . . . ?
O3 Mn01 O2A C12A 174(5) . . . . ?
O3 C14 C15 C16 1.4(4) . . . . ?
O4 Mn01 O2 C12 84.1(5) . . . . ?
O4 Mn01 O2A C12A -98(5) . . . . ?
O5 Mn01 O2 C12 -100.2(5) . . . . ?
O5 Mn01 O2A C12A 87(5) . . . . ?
N2 N1 C6 C1 -179.2(4) . . . . ?
N2 N1 C6 C5 0.5(6) . . . . ?
N1 Mn01 O2 C12 -10.4(5) . . . . ?
N1 N2 C7 C12 -5.2(6) . . . . ?
N1 N2 C7 C8 175.4(3) . . . . ?
N1 C6 C5 C4 -177.8(5) . . . . ?
C12 C11 C10 C9 -0.1(18) . . . . ?
C3 C2 C1 O1 179.4(9) . . . . ?
C3 C2 C1 C6 0.1(14) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C2 C1 C6 N1 178.0(8) . . . . ?
C2 C1 C6 C5 -1.7(10) . . . . ?
C1 C6 C5 C4 1.8(7) . . . . ?
C13 C14 C15 C16 -178.1(2) . . . . ?
C14 C15 C16 O4 -5.4(4) . . . . ?
C14 C15 C16 C17 174.3(3) . . . . ?
C11 C12 C7 N2 -176.8(8) . . . . ?
C11 C12 C7 C8 2.6(9) . . . . ?
C11 C10 C9 C8 2.5(14) . . . . ?
C10 C9 C8 C7 -2.3(8) . . . . ?
C9 C8 C7 N2 179.1(4) . . . . ?
C9 C8 C7 C12 -0.3(6) . . . . ?
C7 N2 N1 Mn01 1.2(4) . . . . ?
C7 N2 N1 C6 178.5(4) . . . . ?
C7 C12 C11 C10 -2.4(15) . . . . ?
C6 C5 C4 C3 -0.2(8) . . . . ?
C4 C3 C2 C1 1.5(15) . . . . ?
O1A C1A C2A C3A 173(6) . . . . ?
O1A C1A C6A C5A -175(3) . . . . ?
O1A C1A C6A N1A 5(4) . . . . ?
C1A C2A C3A C4A 2(11) . . . . ?
C1A C6A N1A Mn01 -10(3) . . . . ?
C1A C6A N1A N2A 172(2) . . . . ?
C2A C1A C6A C5A -7(5) . . . . ?
C2A C1A C6A N1A 174(4) . . . . ?
C2A C3A C4A C5A -7(10) . . . . ?
C3A C4A C5A C6A 5(6) . . . . ?
C4A C5A C6A C1A 2(5) . . . . ?
C4A C5A C6A N1A -179(3) . . . . ?
C5A C6A N1A Mn01 171(2) . . . . ?
C5A C6A N1A N2A -7(4) . . . . ?
C6A C1A C2A C3A 5(8) . . . . ?
C6A N1A N2A C7A 180(3) . . . . ?
N1A Mn01 O2A C12A -3(5) . . . . ?
N1A N2A C7A C8A 175(2) . . . . ?
N1A N2A C7A C12A 0(5) . . . . ?
N2A C7A C8A C9A 178(4) . . . . ?
N2A C7A C12A C11A 180(6) . . . . ?
N2A C7A C12A O2A -4(8) . . . . ?
C7A C8A C9A C10A 3(7) . . . . ?
C7A C12A O2A Mn01 5(8) . . . . ?
C8A C7A C12A C11A 5(8) . . . . ?
C8A C7A C12A O2A -179(5) . . . . ?
C8A C9A C10A C11A 2(8) . . . . ?
C9A C10A C11A C12A -3(10) . . . . ?
C10A C11A C12A C7A 0(10) . . . . ?
C10A C11A C12A O2A -177(6) . . . . ?
C11A C12A O2A Mn01 -178(6) . . . . ?
C12A C7A C8A C9A -6(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
