# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_ts6k_0ma_a3
_database_code_depnum_ccdc_archive 'CCDC 2345551'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2025-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 Fe N12 O6 S2'
_chemical_formula_sum            'C28 H30 Fe N12 O6 S2'
_chemical_formula_weight         750.61
_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           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                   13.271(3)
_cell_length_b                   13.139(3)
_cell_length_c                   9.619(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.910(7)
_cell_angle_gamma                90
_cell_volume                     1652.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3057
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.8129.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1771
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31560
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   microsource
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                2102
_reflns_number_total             2930
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.162
_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)+(0.0416P)²+6.6556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C17A
 1.53 with sigma of 0.02
 C16-C17B
 -1.53 with sigma of 0.02
 C17A-C18A
 1.5 with sigma of 0.02
 C18A-O19A
 1.2 with sigma of 0.02
 C17B-C18B
 1.5 with sigma of 0.02
 C18B-O19B
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O19A) \\sim Ueq, Uanis(O19B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18A) = Uanis(C18B)
Uanis(C17A) = Uanis(C17B)
4. Others
 Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(O19B)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(O19A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C16(H16A,H16B), C16(H16C,H16D), C17A(H17A,H17B), C17B(H17C,
 H17D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), N15(H15)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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
Fe1 Fe 0.500000 0.500000 1.000000 0.0292(3) Uani 1 2 d S . P . .
S1 S 0.81545(14) 0.49140(15) 0.81475(19) 0.0463(5) Uani 1 1 d . . . . .
N1 N 0.5605(4) 0.6571(4) 1.0386(5) 0.0309(12) Uani 1 1 d . . . . .
C2 C 0.6319(5) 0.6866(5) 1.1436(7) 0.0327(15) Uani 1 1 d . . . . .
H2 H 0.661153 0.637260 1.210839 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6664(5) 0.7866(5) 1.1605(7) 0.0415(17) Uani 1 1 d . . . . .
H3 H 0.719024 0.804780 1.236388 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6226(5) 0.8584(5) 1.0650(7) 0.0402(17) Uani 1 1 d . . . . .
H4 H 0.643772 0.927441 1.074479 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5476(5) 0.8286(5) 0.9555(7) 0.0371(16) Uani 1 1 d . . . . .
H5 H 0.515845 0.877304 0.889157 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5186(5) 0.7273(4) 0.9423(6) 0.0290(14) Uani 1 1 d . . . . .
C7 C 0.4452(5) 0.6868(4) 0.8253(6) 0.0269(14) Uani 1 1 d . . . . .
C8 C 0.3858(5) 0.7323(5) 0.7119(6) 0.0319(15) Uani 1 1 d . . . . .
H8 H 0.381894 0.802819 0.690082 0.038 Uiso 1 1 calc R U . . .
N9 N 0.3342(4) 0.6563(4) 0.6377(5) 0.0307(12) Uani 1 1 d . . . . .
N10 N 0.3591(4) 0.5656(4) 0.7019(6) 0.0346(13) Uani 1 1 d . . . . .
N11 N 0.4266(4) 0.5853(3) 0.8139(5) 0.0311(12) Uani 1 1 d . . . . .
C12 C 0.2549(5) 0.6636(5) 0.5156(6) 0.0336(15) Uani 1 1 d . . . . .
H12A H 0.239666 0.595111 0.474394 0.040 Uiso 1 1 calc R U . . .
H12B H 0.278304 0.707157 0.443421 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1584(5) 0.7089(4) 0.5572(6) 0.0307(14) Uani 1 1 d . . . . .
O14 O 0.1483(4) 0.7159(3) 0.6798(4) 0.0388(11) Uani 1 1 d . . . . .
N15 N 0.0888(4) 0.7364(4) 0.4472(5) 0.0348(13) Uani 1 1 d . . . . .
H15 H 0.102066 0.726545 0.361706 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0081(5) 0.7820(5) 0.4628(7) 0.0413(17) Uani 1 1 d D . . . .
H16A H -0.042737 0.809283 0.371056 0.050 Uiso 0.70(5) 1 calc R U P A 1
H16B H 0.003493 0.838805 0.531305 0.050 Uiso 0.70(5) 1 calc R U P A 1
H16C H -0.035332 0.814729 0.371411 0.050 Uiso 0.30(5) 1 calc R U P A 2
H16D H 0.008074 0.837627 0.532489 0.050 Uiso 0.30(5) 1 calc R U P A 2
C17A C -0.0745(14) 0.7007(14) 0.5150(19) 0.042(3) Uani 0.70(5) 1 d D U P A 1
H17A H -0.039538 0.678422 0.609443 0.050 Uiso 0.70(5) 1 calc R U P A 1
H17B H -0.139464 0.733327 0.527955 0.050 Uiso 0.70(5) 1 calc R U P A 1
C18A C -0.100(3) 0.6089(16) 0.428(3) 0.053(3) Uani 0.70(5) 1 d D . P A 1
O19A O -0.104(2) 0.5269(13) 0.4847(13) 0.087(7) Uani 0.70(5) 1 d D U P A 1
C17B C -0.095(3) 0.723(3) 0.505(5) 0.042(3) Uani 0.30(5) 1 d D U P A 2
H17C H -0.082854 0.713714 0.608597 0.050 Uiso 0.30(5) 1 calc R U P A 2
H17D H -0.159566 0.761982 0.478123 0.050 Uiso 0.30(5) 1 calc R U P A 2
C18B C -0.104(6) 0.623(4) 0.433(8) 0.053(3) Uani 0.30(5) 1 d D . P A 2
O19B O -0.162(4) 0.557(3) 0.456(5) 0.083(12) Uani 0.30(5) 1 d D U P A 2
O20 O -0.1004(4) 0.6234(4) 0.2953(5) 0.0553(14) Uani 1 1 d . . . . .
C21 C -0.1141(7) 0.5312(6) 0.2109(8) 0.059(2) Uani 1 1 d . . . . .
H21A H -0.054610 0.486783 0.237504 0.089 Uiso 1 1 calc R U . . .
H21B H -0.121083 0.548914 0.110751 0.089 Uiso 1 1 calc R U . . .
H21C H -0.175903 0.495774 0.227575 0.089 Uiso 1 1 calc R U . . .
N22 N 0.6277(5) 0.4701(4) 0.9044(6) 0.0400(14) Uani 1 1 d . . . . .
C23 C 0.7077(5) 0.4796(4) 0.8687(6) 0.0300(15) Uani 1 1 d . . . . .


_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 N1 2.222(5) . ?
Fe1 N1 2.222(5) 3_667 ?
Fe1 N11 2.193(5) . ?
Fe1 N11 2.193(5) 3_667 ?
Fe1 N22 2.100(6) . ?
Fe1 N22 2.100(6) 3_667 ?
S1 C23 1.610(7) . ?
N1 C2 1.319(8) . ?
N1 C6 1.357(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 C7 1.456(8) . ?
C7 C8 1.368(8) . ?
C7 N11 1.358(7) . ?
C8 H8 0.9500 . ?
C8 N9 1.343(8) . ?
N9 N10 1.357(7) . ?
N9 C12 1.439(8) . ?
N10 N11 1.303(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(9) . ?
C13 O14 1.213(7) . ?
C13 N15 1.329(8) . ?
N15 H15 0.8800 . ?
N15 C16 1.450(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17A 1.524(12) . ?
C16 C17B 1.499(19) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.472(15) . ?
C18A O19A 1.21(2) . ?
C18A O20 1.29(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.49(2) . ?
C18B O19B 1.20(2) . ?
C18B O20 1.33(7) . ?
O20 C21 1.452(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N22 C23 1.177(8) . ?

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
N1 Fe1 N1 180.0 . 3_667 ?
N11 Fe1 N1 103.96(18) 3_667 . ?
N11 Fe1 N1 76.04(18) . . ?
N11 Fe1 N1 103.96(18) . 3_667 ?
N11 Fe1 N1 76.04(18) 3_667 3_667 ?
N11 Fe1 N11 180.0 3_667 . ?
N22 Fe1 N1 87.22(19) . . ?
N22 Fe1 N1 92.78(19) . 3_667 ?
N22 Fe1 N1 87.22(19) 3_667 3_667 ?
N22 Fe1 N1 92.79(19) 3_667 . ?
N22 Fe1 N11 89.0(2) 3_667 . ?
N22 Fe1 N11 91.0(2) . . ?
N22 Fe1 N11 89.0(2) . 3_667 ?
N22 Fe1 N11 91.0(2) 3_667 3_667 ?
N22 Fe1 N22 180.0 . 3_667 ?
C2 N1 Fe1 126.3(4) . . ?
C2 N1 C6 118.6(5) . . ?
C6 N1 Fe1 115.1(4) . . ?
N1 C2 H2 118.5 . . ?
N1 C2 C3 123.1(6) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.1(6) . . ?
N1 C6 C7 114.8(5) . . ?
C5 C6 C7 124.1(6) . . ?
C8 C7 C6 132.4(5) . . ?
N11 C7 C6 120.7(5) . . ?
N11 C7 C8 107.0(5) . . ?
C7 C8 H8 127.1 . . ?
N9 C8 C7 105.7(5) . . ?
N9 C8 H8 127.1 . . ?
C8 N9 N10 110.4(5) . . ?
C8 N9 C12 128.2(5) . . ?
N10 N9 C12 121.1(5) . . ?
N11 N10 N9 106.3(5) . . ?
C7 N11 Fe1 112.8(4) . . ?
N10 N11 Fe1 136.0(4) . . ?
N10 N11 C7 110.6(5) . . ?
N9 C12 H12A 109.7 . . ?
N9 C12 H12B 109.7 . . ?
N9 C12 C13 109.9(5) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
O14 C13 C12 121.5(6) . . ?
O14 C13 N15 125.1(6) . . ?
N15 C13 C12 113.4(5) . . ?
C13 N15 H15 118.8 . . ?
C13 N15 C16 122.5(5) . . ?
C16 N15 H15 118.8 . . ?
N15 C16 H16A 110.0 . . ?
N15 C16 H16B 110.0 . . ?
N15 C16 H16C 106.4 . . ?
N15 C16 H16D 106.4 . . ?
N15 C16 C17A 108.6(10) . . ?
N15 C16 C17B 123.6(19) . . ?
H16A C16 H16B 108.4 . . ?
H16C C16 H16D 106.5 . . ?
C17A C16 H16A 110.0 . . ?
C17A C16 H16B 110.0 . . ?
C17B C16 H16C 106.4 . . ?
C17B C16 H16D 106.4 . . ?
C16 C17A H17A 107.7 . . ?
C16 C17A H17B 107.7 . . ?
H17A C17A H17B 107.1 . . ?
C18A C17A C16 118.6(12) . . ?
C18A C17A H17A 107.7 . . ?
C18A C17A H17B 107.7 . . ?
O19A C18A C17A 120(2) . . ?
O19A C18A O20 125.5(19) . . ?
O20 C18A C17A 113.6(15) . . ?
C16 C17B H17C 109.8 . . ?
C16 C17B H17D 109.8 . . ?
H17C C17B H17D 108.2 . . ?
C18B C17B C16 109(2) . . ?
C18B C17B H17C 109.8 . . ?
C18B C17B H17D 109.8 . . ?
O19B C18B C17B 124(5) . . ?
O19B C18B O20 108(5) . . ?
O20 C18B C17B 116(4) . . ?
C18A O20 C21 114.1(9) . . ?
C18B O20 C21 121.9(17) . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 N22 Fe1 160.8(5) . . ?
N22 C23 S1 178.1(6) . . ?

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 N1 C2 C3 179.6(5) . . . . ?
Fe1 N1 C6 C5 178.5(5) . . . . ?
Fe1 N1 C6 C7 -3.3(6) . . . . ?
N1 C2 C3 C4 1.3(10) . . . . ?
N1 C6 C7 C8 177.8(6) . . . . ?
N1 C6 C7 N11 -3.3(8) . . . . ?
C2 N1 C6 C5 -1.9(9) . . . . ?
C2 N1 C6 C7 176.2(5) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C4 C5 C6 N1 2.3(10) . . . . ?
C4 C5 C6 C7 -175.7(6) . . . . ?
C5 C6 C7 C8 -4.1(11) . . . . ?
C5 C6 C7 N11 174.8(6) . . . . ?
C6 N1 C2 C3 0.1(9) . . . . ?
C6 C7 C8 N9 179.1(6) . . . . ?
C6 C7 N11 Fe1 8.1(7) . . . . ?
C6 C7 N11 N10 -179.7(5) . . . . ?
C7 C8 N9 N10 0.5(7) . . . . ?
C7 C8 N9 C12 174.1(5) . . . . ?
C8 C7 N11 Fe1 -172.8(4) . . . . ?
C8 C7 N11 N10 -0.6(7) . . . . ?
C8 N9 N10 N11 -0.8(6) . . . . ?
C8 N9 C12 C13 -68.9(8) . . . . ?
N9 N10 N11 Fe1 170.5(4) . . . . ?
N9 N10 N11 C7 0.9(7) . . . . ?
N9 C12 C13 O14 -13.8(8) . . . . ?
N9 C12 C13 N15 167.6(5) . . . . ?
N10 N9 C12 C13 104.1(6) . . . . ?
N11 C7 C8 N9 0.1(7) . . . . ?
C12 N9 N10 N11 -175.0(5) . . . . ?
C12 C13 N15 C16 -179.4(5) . . . . ?
C13 N15 C16 C17A -70.9(10) . . . . ?
C13 N15 C16 C17B -74(2) . . . . ?
O14 C13 N15 C16 2.1(10) . . . . ?
N15 C16 C17A C18A -59(2) . . . . ?
N15 C16 C17B C18B -40(5) . . . . ?
C16 C17A C18A O19A 142(2) . . . . ?
C16 C17A C18A O20 -27(4) . . . . ?
C16 C17B C18B O19B 174(8) . . . . ?
C16 C17B C18B O20 -47(8) . . . . ?
C17A C18A O20 C21 173.3(18) . . . . ?
O19A C18A O20 C21 5(4) . . . . ?
C17B C18B O20 C21 -176(3) . . . . ?
O19B C18B O20 C21 -31(8) . . . . ?

_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_ec103-b2-200k
_database_code_depnum_ccdc_archive 'CCDC 2403577'
loop_
_audit_author_name
_audit_author_address
'CUZA E.'
;Ecole Normale Superieure de Paris
France
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
antoine.tissot@ens.psl.eu
_chemical_name_common            ?
_chemical_name_systematic        ec103-b2-200K
_chemical_formula_moiety         'C28 H30 Fe N12 O6 S2'
_chemical_formula_sum            'C28 H30 Fe N12 O6 S2'
_chemical_formula_weight         750.61
_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 0.0024 0.0017 '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 0.3051 0.8883 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0086 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1163 0.1306 '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                   13.5277(8)
_cell_length_b                   14.6210(7)
_cell_length_c                   9.2130(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.732(5)
_cell_angle_gamma                90
_cell_volume                     1770.14(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2628
_cell_measurement_temperature    200
_cell_measurement_theta_max      46.23
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_preparation       'In fine glass tube'
_exptl_crystal_recrystallization_method 'MeOH H2O'
_exptl_crystal_size_max          0.0728
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.0256
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16974
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      200
_diffrn_detector                 'pixel array detector'
_diffrn_detector_area_resol_mean 0.075
_diffrn_detector_type            'DECTRIS EIGER-9M'
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'omega rotation shutterless scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_target            Mo
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1583
_reflns_number_total             2920
_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       'CrystFEL (White, 2018)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'CrystFEL (White, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      0.862
_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)+(0.1341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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
Fe01 Fe 0.500000 0.500000 0.500000 0.0453(4) Uani 1 2 d S . P . .
S1 S 0.26901(17) 0.49559(11) 0.0059(2) 0.0874(6) Uani 1 1 d . . . . .
O1 O 0.8454(3) 0.7569(3) 0.5546(4) 0.0703(12) Uani 1 1 d . . . . .
O2 O 1.0577(5) 0.6384(4) 0.5503(7) 0.129(2) Uani 1 1 d . . . . .
O3 O 1.1303(5) 0.6182(6) 0.3469(9) 0.160(3) Uani 1 1 d . . . . .
N1 N 0.3899(4) 0.5034(3) 0.2974(6) 0.0595(12) Uani 1 1 d . . . . .
N2 N 0.4289(3) 0.6135(2) 0.5908(4) 0.0452(10) Uani 1 1 d . . . . .
N3 N 0.5722(3) 0.6205(2) 0.4353(4) 0.0480(10) Uani 1 1 d . . . . .
N4 N 0.6448(3) 0.6362(3) 0.3669(5) 0.0509(10) Uani 1 1 d . . . . .
N5 N 0.6599(3) 0.7261(3) 0.3697(4) 0.0467(10) Uani 1 1 d . . . . .
N6 N 0.9158(3) 0.7982(3) 0.3664(5) 0.0646(13) Uani 1 1 d . . . . .
H6 H 0.905943 0.802319 0.268679 0.077 Uiso 1 1 calc R U . . .
C1 C 0.3396(5) 0.5007(3) 0.1751(7) 0.0592(14) Uani 1 1 d . . . . .
C2 C 0.3586(4) 0.6051(3) 0.6704(6) 0.0571(14) Uani 1 1 d . . . . .
H2 H 0.338257 0.545490 0.692060 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3138(4) 0.6804(3) 0.7230(6) 0.0542(13) Uani 1 1 d . . . . .
H3 H 0.263592 0.672563 0.778744 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3446(4) 0.7659(3) 0.6916(6) 0.0526(13) Uani 1 1 d . . . . .
H4 H 0.314970 0.818388 0.725050 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4173(4) 0.7764(3) 0.6128(5) 0.0481(12) Uani 1 1 d . . . . .
H5 H 0.438844 0.835656 0.591371 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4593(3) 0.6989(3) 0.5643(5) 0.0419(11) Uani 1 1 d . . . . .
C7 C 0.5407(4) 0.7007(3) 0.4838(5) 0.0430(11) Uani 1 1 d . . . . .
C8 C 0.5975(4) 0.7687(3) 0.4426(5) 0.0462(12) Uani 1 1 d . . . . .
H8 H 0.593879 0.832362 0.461280 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7404(3) 0.7627(3) 0.3080(5) 0.0479(12) Uani 1 1 d . . . . .
H9A H 0.720039 0.823867 0.265150 0.057 Uiso 1 1 calc R U . . .
H9B H 0.749995 0.722464 0.226026 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8396(4) 0.7707(4) 0.4234(6) 0.0519(13) Uani 1 1 d . . . . .
C11 C 1.0154(4) 0.8219(5) 0.4603(7) 0.0775(18) Uani 1 1 d . . . . .
H11A H 1.027815 0.888211 0.451524 0.093 Uiso 1 1 calc R U . . .
H11B H 1.016793 0.808470 0.566023 0.093 Uiso 1 1 calc R U . . .
C12 C 1.0951(6) 0.7703(6) 0.4155(8) 0.102(3) Uani 1 1 d . . . . .
H12A H 1.161966 0.794773 0.469550 0.122 Uiso 1 1 calc R U . . .
H12B H 1.089007 0.780117 0.307382 0.122 Uiso 1 1 calc R U . . .
C13 C 1.0931(6) 0.6659(7) 0.4451(11) 0.115(3) Uani 1 1 d . . . . .
C14 C 1.1248(11) 0.5123(7) 0.3723(19) 0.211(8) Uani 1 1 d . . . . .
H14A H 1.088273 0.482952 0.279428 0.316 Uiso 1 1 calc R U . . .
H14B H 1.088768 0.500557 0.451042 0.316 Uiso 1 1 calc R U . . .
H14C H 1.193871 0.487345 0.402476 0.316 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
Fe01 N1 2.094(5) . ?
Fe01 N1 2.094(5) 3_666 ?
Fe01 N2 2.182(4) 3_666 ?
Fe01 N2 2.182(4) . ?
Fe01 N3 2.166(4) 3_666 ?
Fe01 N3 2.166(4) . ?
S1 C1 1.624(7) . ?
O1 C10 1.210(6) . ?
O2 C13 1.245(9) . ?
O3 C13 1.333(11) . ?
O3 C14 1.570(13) . ?
N1 C1 1.171(7) . ?
N2 C2 1.337(6) . ?
N2 C6 1.354(5) . ?
N3 N4 1.307(5) . ?
N3 C7 1.359(6) . ?
N4 N5 1.329(5) . ?
N5 C8 1.350(6) . ?
N5 C9 1.445(6) . ?
N6 H6 0.8800 . ?
N6 C10 1.326(6) . ?
N6 C11 1.461(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(6) . ?
C6 C7 1.467(7) . ?
C7 C8 1.365(6) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.454(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.552(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N1 Fe01 N1 180.0 . 3_666 ?
N1 Fe01 N2 87.79(16) . 3_666 ?
N1 Fe01 N2 92.21(16) 3_666 3_666 ?
N1 Fe01 N2 87.79(16) 3_666 . ?
N1 Fe01 N2 92.21(16) . . ?
N1 Fe01 N3 89.58(16) . 3_666 ?
N1 Fe01 N3 90.42(16) 3_666 3_666 ?
N1 Fe01 N3 90.42(16) . . ?
N1 Fe01 N3 89.58(16) 3_666 . ?
N2 Fe01 N2 180.00(18) 3_666 . ?
N3 Fe01 N2 75.84(14) . . ?
N3 Fe01 N2 104.16(14) 3_666 . ?
N3 Fe01 N2 75.84(14) 3_666 3_666 ?
N3 Fe01 N2 104.16(14) . 3_666 ?
N3 Fe01 N3 180.0 3_666 . ?
C13 O3 C14 112.0(9) . . ?
C1 N1 Fe01 170.1(5) . . ?
C2 N2 Fe01 125.2(3) . . ?
C2 N2 C6 118.0(4) . . ?
C6 N2 Fe01 116.9(3) . . ?
N4 N3 Fe01 135.6(3) . . ?
N4 N3 C7 109.8(4) . . ?
C7 N3 Fe01 114.4(3) . . ?
N3 N4 N5 107.0(4) . . ?
N4 N5 C8 110.8(4) . . ?
N4 N5 C9 119.0(4) . . ?
C8 N5 C9 130.0(4) . . ?
C10 N6 H6 118.9 . . ?
C10 N6 C11 122.2(5) . . ?
C11 N6 H6 118.9 . . ?
N1 C1 S1 179.2(5) . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.8(4) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(5) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 122.0(4) . . ?
N2 C6 C7 113.8(4) . . ?
C5 C6 C7 124.2(4) . . ?
N3 C7 C6 118.9(4) . . ?
N3 C7 C8 107.2(4) . . ?
C8 C7 C6 133.9(4) . . ?
N5 C8 C7 105.2(4) . . ?
N5 C8 H8 127.4 . . ?
C7 C8 H8 127.4 . . ?
N5 C9 H9A 109.1 . . ?
N5 C9 H9B 109.1 . . ?
N5 C9 C10 112.3(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
O1 C10 N6 125.1(5) . . ?
O1 C10 C9 121.9(4) . . ?
N6 C10 C9 113.0(4) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 N6 110.6(6) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.6(7) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
O2 C13 O3 129.5(10) . . ?
O2 C13 C12 118.8(10) . . ?
O3 C13 C12 111.7(8) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6 O1 0.88 2.13 2.916(6) 148.2 4_575 yes
C9 H9B O1 0.99 2.28 3.021(6) 130.3 4_575 yes

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
Fe01 N2 C2 C3 -178.5(4) . . . . ?
Fe01 N2 C6 C5 178.1(4) . . . . ?
Fe01 N2 C6 C7 -3.1(5) . . . . ?
Fe01 N3 N4 N5 -175.6(3) . . . . ?
Fe01 N3 C7 C6 -3.6(5) . . . . ?
Fe01 N3 C7 C8 176.1(3) . . . . ?
N2 C2 C3 C4 -0.5(8) . . . . ?
N2 C6 C7 N3 4.5(6) . . . . ?
N2 C6 C7 C8 -175.2(5) . . . . ?
N3 N4 N5 C8 0.9(5) . . . . ?
N3 N4 N5 C9 176.8(4) . . . . ?
N3 C7 C8 N5 0.7(5) . . . . ?
N4 N3 C7 C6 -179.9(4) . . . . ?
N4 N3 C7 C8 -0.1(5) . . . . ?
N4 N5 C8 C7 -1.0(5) . . . . ?
N4 N5 C9 C10 -90.9(5) . . . . ?
N5 C9 C10 O1 -7.5(7) . . . . ?
N5 C9 C10 N6 175.6(4) . . . . ?
N6 C11 C12 C13 -67.4(8) . . . . ?
C2 N2 C6 C5 -2.2(7) . . . . ?
C2 N2 C6 C7 176.7(4) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 N2 1.2(7) . . . . ?
C4 C5 C6 C7 -177.5(5) . . . . ?
C5 C6 C7 N3 -176.7(4) . . . . ?
C5 C6 C7 C8 3.6(8) . . . . ?
C6 N2 C2 C3 1.8(8) . . . . ?
C6 C7 C8 N5 -179.6(5) . . . . ?
C7 N3 N4 N5 -0.5(5) . . . . ?
C8 N5 C9 C10 84.1(6) . . . . ?
C9 N5 C8 C7 -176.3(4) . . . . ?
C10 N6 C11 C12 126.1(7) . . . . ?
C11 N6 C10 O1 -4.8(9) . . . . ?
C11 N6 C10 C9 171.9(5) . . . . ?
C11 C12 C13 O2 -28.5(10) . . . . ?
C11 C12 C13 O3 150.6(7) . . . . ?
C14 O3 C13 O2 1.1(14) . . . . ?
C14 O3 C13 C12 -177.8(8) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id ec103-b2-200K
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_ec103-b2-200k       
;
PROBLEM:  _diffrn_measured_fraction_theta_full value Low 
RESPONSE: Use of Proxima Line 2 Synchrotron 180 degree sphere could not allow better data, due to the geometry of the beam line and the size and quality of the crystal
;

# start Validation Reply Form
_vrf_PLAT911_ec103-b2-200k       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600 
RESPONSE: the missing FCF refl are due to geometrical limitation due to beamline 
;



####################################################################### 
# 
# 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_ec103-b1-110k
_database_code_depnum_ccdc_archive 'CCDC 2403573'
loop_
_audit_author_name
_audit_author_address
'CUZA E.'
;Ecole Normale Superieure de Paris
France
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             20245-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
antoine.tissot@ens.psl.eu
_chemical_name_common            ?
_chemical_name_systematic        ec103-b1-110k
_chemical_formula_moiety         'C28 H30 Fe N12 O6 S2'
_chemical_formula_sum            'C28 H30 Fe N12 O6 S2'
_chemical_formula_weight         750.61
_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 0.0034 0.0017 '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 0.3512 0.8903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1301 0.1311 '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                   13.4990(4)
_cell_length_b                   14.2794(6)
_cell_length_c                   9.1679(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.635(3)
_cell_angle_gamma                90
_cell_volume                     1717.38(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    110
_cell_measurement_theta_max      46.23
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_preparation       'In fine glass tube'
_exptl_crystal_recrystallization_method 'MeOH H2O'
_exptl_crystal_size_max          0.0728
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.0256
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17135
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         27.766
_diffrn_reflns_theta_min         1.593
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean 0.075
_diffrn_detector_type            'DECTRIS EIGER-9M'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'omega rotation shutterless scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_source                   'Synchrotron SOLEIL'
_diffrn_source_target            Mo
_diffrn_source_type              'U24 Undulator, PROXIMA-2 Beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2065
_reflns_number_total             3006
_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       'CrystFEL (White, 2018)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'CrystFEL (White, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.015
_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)+(0.1724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C5(H5), C3(H3), C4(H4), C8(H8), C2(H2)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.500000 0.500000 0.500000 0.0422(3) Uani 1 2 d S . P . .
S1 S 0.26941(12) 0.49191(9) 0.01730(16) 0.0702(5) Uani 1 1 d . . . . .
O1 O 0.1588(2) 0.2547(3) 0.4538(3) 0.0683(10) Uani 1 1 d . . . . .
N2 N 0.5715(2) 0.3931(2) 0.4148(3) 0.0433(8) Uani 1 1 d . . . . .
N1 N 0.3962(3) 0.5016(2) 0.3070(5) 0.0502(9) Uani 1 1 d . . . . .
N3 N 0.4313(2) 0.3877(3) 0.5651(4) 0.0474(8) Uani 1 1 d . . . . .
N5 N 0.3440(2) 0.2827(3) 0.6391(3) 0.0479(9) Uani 1 1 d . . . . .
N4 N 0.3582(3) 0.3742(3) 0.6347(4) 0.0510(9) Uani 1 1 d . . . . .
N6 N 0.0866(3) 0.2049(3) 0.6389(4) 0.0633(11) Uani 1 1 d . . . . .
H6 H 0.095724 0.200276 0.736925 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5447(3) 0.3048(3) 0.4425(4) 0.0426(9) Uani 1 1 d . . . . .
C7 C 0.4629(3) 0.3032(3) 0.5234(4) 0.0430(9) Uani 1 1 d . . . . .
C5 C 0.5878(3) 0.2257(3) 0.3955(4) 0.0472(10) Uani 1 1 d . . . . .
H5 H 0.567964 0.164804 0.419304 0.057 Uiso 1 1 calc R U . . .
C3 C 0.6866(3) 0.3273(3) 0.2803(5) 0.0517(11) Uani 1 1 d . . . . .
H3 H 0.735450 0.336902 0.222273 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6605(3) 0.2376(3) 0.3129(4) 0.0522(11) Uani 1 1 d . . . . .
H4 H 0.691981 0.184933 0.279229 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4065(3) 0.2341(3) 0.5699(4) 0.0476(10) Uani 1 1 d . . . . .
H8 H 0.410322 0.168335 0.556899 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6416(3) 0.4028(3) 0.3318(5) 0.0510(10) Uani 1 1 d . . . . .
H2 H 0.660481 0.464100 0.308346 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2622(3) 0.2459(3) 0.7045(4) 0.0508(11) Uani 1 1 d . . . . .
H9A H 0.251824 0.288679 0.784570 0.061 Uiso 1 1 calc R U . . .
H9B H 0.282362 0.183926 0.750176 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1632(3) 0.2366(3) 0.5850(5) 0.0544(11) Uani 1 1 d . . . . .
O3 O -0.1318(3) 0.3828(5) 0.6516(6) 0.1196(18) Uani 1 1 d . . . . .
C1 C 0.3436(4) 0.4980(3) 0.1861(6) 0.0517(11) Uani 1 1 d . . . . .
O2 O -0.0615(3) 0.3639(4) 0.4486(5) 0.1024(14) Uani 1 1 d . . . . .
C11 C -0.0118(3) 0.1774(5) 0.5449(6) 0.0750(16) Uani 1 1 d . . . . .
H11A H -0.022027 0.109364 0.555962 0.090 Uiso 1 1 calc R U . . .
H11B H -0.012901 0.190093 0.438387 0.090 Uiso 1 1 calc R U . . .
C12 C -0.0950(4) 0.2294(5) 0.5875(6) 0.0862(18) Uani 1 1 d . . . . .
H12A H -0.089579 0.221242 0.696374 0.103 Uiso 1 1 calc R U . . .
H12B H -0.161211 0.202891 0.533156 0.103 Uiso 1 1 calc R U . . .
C13 C -0.0930(4) 0.3325(6) 0.5529(6) 0.0898(19) Uani 1 1 d . . . . .
C14 C -0.1307(8) 0.4897(5) 0.6243(14) 0.134(4) Uani 1 1 d . . . . .
H14A H -0.099743 0.502471 0.539850 0.202 Uiso 1 1 calc R U . . .
H14B H -0.091033 0.520741 0.714645 0.202 Uiso 1 1 calc R U . . .
H14C H -0.200761 0.513600 0.601098 0.202 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 N2 2.055(3) 3_666 ?
Fe1 N2 2.056(3) . ?
Fe1 N1 1.981(5) 3_666 ?
Fe1 N1 1.981(5) . ?
Fe1 N3 2.012(3) . ?
Fe1 N3 2.013(3) 3_666 ?
S1 C1 1.636(6) . ?
O1 C10 1.218(5) . ?
N2 C6 1.353(5) . ?
N2 C2 1.354(5) . ?
N1 C1 1.168(7) . ?
N3 N4 1.310(4) . ?
N3 C7 1.364(5) . ?
N5 N4 1.323(5) . ?
N5 C8 1.359(5) . ?
N5 C9 1.471(5) . ?
N6 H6 0.8800 . ?
N6 C10 1.326(5) . ?
N6 C11 1.457(6) . ?
C6 C7 1.468(5) . ?
C6 C5 1.385(6) . ?
C7 C8 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(7) . ?
C3 C2 1.374(6) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(6) . ?
O3 C13 1.354(7) . ?
O3 C14 1.547(9) . ?
O2 C13 1.220(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.475(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N2 Fe1 N2 180.0 3_666 . ?
N1 Fe1 N2 91.96(13) 3_666 . ?
N1 Fe1 N2 88.04(13) . . ?
N1 Fe1 N2 88.04(13) 3_666 3_666 ?
N1 Fe1 N2 91.96(13) . 3_666 ?
N1 Fe1 N1 180.0 3_666 . ?
N1 Fe1 N3 90.26(14) 3_666 . ?
N1 Fe1 N3 90.26(14) . 3_666 ?
N1 Fe1 N3 89.74(14) 3_666 3_666 ?
N1 Fe1 N3 89.74(14) . . ?
N3 Fe1 N2 79.15(14) . . ?
N3 Fe1 N2 100.85(14) . 3_666 ?
N3 Fe1 N2 79.15(14) 3_666 3_666 ?
N3 Fe1 N2 100.85(14) 3_666 . ?
N3 Fe1 N3 180.0 . 3_666 ?
C6 N2 Fe1 116.8(2) . . ?
C6 N2 C2 117.0(3) . . ?
C2 N2 Fe1 126.2(3) . . ?
C1 N1 Fe1 172.1(4) . . ?
N4 N3 Fe1 135.6(3) . . ?
N4 N3 C7 109.2(3) . . ?
C7 N3 Fe1 115.2(2) . . ?
N4 N5 C8 112.3(3) . . ?
N4 N5 C9 119.5(3) . . ?
C8 N5 C9 128.0(4) . . ?
N3 N4 N5 106.9(3) . . ?
C10 N6 H6 118.2 . . ?
C10 N6 C11 123.6(4) . . ?
C11 N6 H6 118.2 . . ?
N2 C6 C7 112.0(3) . . ?
N2 C6 C5 123.5(3) . . ?
C5 C6 C7 124.5(4) . . ?
N3 C7 C6 116.8(3) . . ?
N3 C7 C8 108.4(3) . . ?
C8 C7 C6 134.8(4) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.9 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
N5 C8 C7 103.2(4) . . ?
N5 C8 H8 128.4 . . ?
C7 C8 H8 128.4 . . ?
N2 C2 C3 122.5(4) . . ?
N2 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 C10 110.8(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
O1 C10 N6 125.4(4) . . ?
O1 C10 C9 121.5(4) . . ?
N6 C10 C9 113.0(4) . . ?
C13 O3 C14 113.3(6) . . ?
N1 C1 S1 179.4(4) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
N6 C11 C12 110.7(5) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.5(5) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
O3 C13 C12 110.4(5) . . ?
O2 C13 O3 126.1(8) . . ?
O2 C13 C12 123.5(6) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 N2 C6 C7 3.3(4) . . . . ?
Fe1 N2 C6 C5 -178.5(3) . . . . ?
Fe1 N2 C2 C3 179.4(3) . . . . ?
Fe1 N3 N4 N5 177.3(3) . . . . ?
Fe1 N3 C7 C6 2.3(4) . . . . ?
Fe1 N3 C7 C8 -177.5(3) . . . . ?
N2 C6 C7 N3 -3.6(5) . . . . ?
N2 C6 C7 C8 176.0(4) . . . . ?
N2 C6 C5 C4 -1.6(6) . . . . ?
N3 C7 C8 N5 -0.5(4) . . . . ?
N5 C9 C10 O1 2.8(6) . . . . ?
N5 C9 C10 N6 -179.1(4) . . . . ?
N4 N3 C7 C6 179.6(3) . . . . ?
N4 N3 C7 C8 -0.2(4) . . . . ?
N4 N5 C8 C7 1.0(4) . . . . ?
N4 N5 C9 C10 89.9(5) . . . . ?
N6 C11 C12 C13 67.3(6) . . . . ?
C6 N2 C2 C3 -1.7(6) . . . . ?
C6 C7 C8 N5 179.8(4) . . . . ?
C6 C5 C4 C3 -0.3(6) . . . . ?
C7 N3 N4 N5 0.8(4) . . . . ?
C7 C6 C5 C4 176.5(4) . . . . ?
C5 C6 C7 N3 178.1(3) . . . . ?
C5 C6 C7 C8 -2.2(7) . . . . ?
C4 C3 C2 N2 0.0(7) . . . . ?
C8 N5 N4 N3 -1.1(4) . . . . ?
C8 N5 C9 C10 -85.2(5) . . . . ?
C2 N2 C6 C7 -175.7(3) . . . . ?
C2 N2 C6 C5 2.6(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C9 N5 N4 N3 -176.9(3) . . . . ?
C9 N5 C8 C7 176.3(3) . . . . ?
C10 N6 C11 C12 -124.5(5) . . . . ?
C11 N6 C10 O1 6.9(8) . . . . ?
C11 N6 C10 C9 -171.0(5) . . . . ?
C11 C12 C13 O3 -150.0(5) . . . . ?
C11 C12 C13 O2 30.8(8) . . . . ?
C14 O3 C13 O2 -1.7(10) . . . . ?
C14 O3 C13 C12 179.2(6) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_olex2_submission_original_sample_id ec103-b1-110K

# start Validation Reply Form
_vrf_PLAT029_ec103-b1-110k       
;
PROBLEM:  _diffrn_measured_fraction_theta_full value Low 
RESPONSE: Use of Proxima Line 2 Synchrotron 180 degree sphere could not allow better data, due to the geometry of the beam line and the size and quality of the crystal
;

# start Validation Reply Form
_vrf_PLAT911_ec103-b1-110k       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600 
RESPONSE: the missing FCF refl are due to geometrical limitation due to beamline 
;


