# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_arrancibia_1_rt_0m
_database_code_depnum_ccdc_archive 'CCDC 2003815'
loop_
_audit_author_name
_audit_author_address
'Pascal Roussel'
;Universite Lille Nord de France
France
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2016-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 Fe N2 O2 S'
_chemical_formula_sum            'C13 H16 Fe N2 O2 S'
_chemical_formula_weight         320.20
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   20.8459(10)
_cell_length_b                   9.8908(5)
_cell_length_c                   13.3379(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.843(3)
_cell_angle_gamma                90
_cell_volume                     2735.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.652
_cell_measurement_theta_min      2.693
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0757 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.8805.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1328
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45313
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.853
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             3863
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+4.4044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1), C4(H4), C9(H9), C12(H12), C13(H13), C2(H2), C11(H11), C10(H10),
 C5(H5), C3(H3)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.36835(2) -0.11857(3) 0.29393(2) 0.04240(11) Uani 1 1 d . . . . .
S1 S 0.40500(3) 0.21162(6) 0.31486(4) 0.04210(14) Uani 1 1 d . . . . .
O1 O 0.46949(9) 0.18178(19) 0.35667(13) 0.0537(4) Uani 1 1 d . . . . .
O2 O 0.35873(10) 0.2574(2) 0.37848(15) 0.0632(5) Uani 1 1 d . . . . .
N1 N 0.41600(9) 0.3311(2) 0.23263(15) 0.0450(4) Uani 1 1 d . . . . .
H1 H 0.4442 0.3091 0.1928 0.054 Uiso 1 1 d R . . . .
N2 N 0.35850(9) 0.38032(18) 0.17994(15) 0.0420(4) Uani 1 1 d . . . . .
C4 C 0.30158(16) -0.0817(3) 0.1742(2) 0.0730(10) Uani 1 1 d . . . . .
H4 H 0.2641 -0.1309 0.1568 0.088 Uiso 1 1 d R . . . .
C9 C 0.42277(16) -0.1442(4) 0.4290(2) 0.0709(9) Uani 1 1 d . . . . .
H9 H 0.4529 -0.0835 0.4589 0.085 Uiso 1 1 d R . . . .
C12 C 0.32915(18) -0.2503(3) 0.3876(2) 0.0688(8) Uani 1 1 d . . . . .
H12 H 0.2855 -0.2713 0.3853 0.083 Uiso 1 1 d R . . . .
C6 C 0.36634(11) 0.4581(2) 0.10644(17) 0.0402(4) Uani 1 1 d . . . . .
C13 C 0.35964(16) -0.1498(3) 0.4441(2) 0.0608(7) Uani 1 1 d . . . . .
H13 H 0.3397 -0.0929 0.4871 0.073 Uiso 1 1 d R . . . .
C7 C 0.42996(13) 0.4951(3) 0.0718(2) 0.0595(6) Uani 1 1 d . . . . .
H7A H 0.4589 0.5235 0.1285 0.089 Uiso 1 1 calc GR . . . .
H7B H 0.4241 0.5676 0.0238 0.089 Uiso 1 1 calc GR . . . .
H7C H 0.4478 0.4180 0.0407 0.089 Uiso 1 1 calc GR . . . .
C2 C 0.40681(13) -0.0118(2) 0.18374(17) 0.0484(5) Uani 1 1 d . . . . .
H2 H 0.4502 -0.0059 0.1737 0.058 Uiso 1 1 d R . . . .
C11 C 0.3728(3) -0.3152(3) 0.3351(2) 0.0936(15) Uani 1 1 d . . . . .
H11 H 0.3647 -0.3885 0.2921 0.112 Uiso 1 1 d R . . . .
C10 C 0.4349(2) -0.2477(6) 0.3593(3) 0.116(2) Uani 1 1 d . . . . .
H10 H 0.4739 -0.2680 0.3344 0.139 Uiso 1 1 d R . . . .
C1 C 0.37266(11) 0.0738(2) 0.24630(16) 0.0408(4) Uani 1 1 d . . . . .
C5 C 0.30718(12) 0.0314(3) 0.2396(2) 0.0596(7) Uani 1 1 d . . . . .
H5 H 0.2743 0.0705 0.2719 0.072 Uiso 1 1 d R . . . .
C8 C 0.30740(13) 0.5183(3) 0.0511(2) 0.0521(6) Uani 1 1 d . . . . .
H8A H 0.2697 0.4792 0.0752 0.078 Uiso 1 1 calc GR . . . .
H8B H 0.3072 0.5003 -0.0197 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.3073 0.6142 0.0620 0.078 Uiso 1 1 calc GR . . . .
C3 C 0.36174(17) -0.1074(3) 0.13998(19) 0.0618(8) Uani 1 1 d . . . . .
H3 H 0.3706 -0.1760 0.0958 0.074 Uiso 1 1 d R . . . .


_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 C4 2.042(3) . ?
Fe1 C9 2.045(3) . ?
Fe1 C12 2.034(3) . ?
Fe1 C13 2.053(3) . ?
Fe1 C2 2.039(2) . ?
Fe1 C11 2.020(3) . ?
Fe1 C10 2.017(3) . ?
Fe1 C1 2.010(2) . ?
Fe1 C5 2.041(3) . ?
Fe1 C3 2.047(3) . ?
S1 O1 1.4327(18) . ?
S1 O2 1.4220(19) . ?
S1 N1 1.644(2) . ?
S1 C1 1.739(2) . ?
N1 H1 0.8599 . ?
N1 N2 1.413(3) . ?
N2 C6 1.270(3) . ?
C4 H4 0.9296 . ?
C4 C5 1.416(5) . ?
C4 C3 1.401(5) . ?
C9 H9 0.9291 . ?
C9 C13 1.353(5) . ?
C9 C10 1.423(6) . ?
C12 H12 0.9308 . ?
C12 C13 1.365(4) . ?
C12 C11 1.364(6) . ?
C6 C7 1.494(3) . ?
C6 C8 1.492(3) . ?
C13 H13 0.9312 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C2 H2 0.9298 . ?
C2 C1 1.428(3) . ?
C2 C3 1.416(4) . ?
C11 H11 0.9295 . ?
C11 C10 1.463(7) . ?
C10 H10 0.9309 . ?
C1 C5 1.422(3) . ?
C5 H5 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C3 H3 0.9295 . ?

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
C4 Fe1 C9 169.83(16) . . ?
C4 Fe1 C13 132.00(15) . . ?
C4 Fe1 C3 40.07(15) . . ?
C9 Fe1 C13 38.55(13) . . ?
C9 Fe1 C3 149.91(15) . . ?
C12 Fe1 C4 108.10(13) . . ?
C12 Fe1 C9 66.46(13) . . ?
C12 Fe1 C13 39.02(12) . . ?
C12 Fe1 C2 170.70(12) . . ?
C12 Fe1 C5 114.11(14) . . ?
C12 Fe1 C3 131.37(12) . . ?
C2 Fe1 C4 68.31(12) . . ?
C2 Fe1 C9 118.42(12) . . ?
C2 Fe1 C13 149.48(11) . . ?
C2 Fe1 C5 69.19(11) . . ?
C2 Fe1 C3 40.55(10) . . ?
C11 Fe1 C4 113.19(16) . . ?
C11 Fe1 C9 68.57(15) . . ?
C11 Fe1 C12 39.32(17) . . ?
C11 Fe1 C13 66.18(13) . . ?
C11 Fe1 C2 133.15(15) . . ?
C11 Fe1 C5 143.73(18) . . ?
C11 Fe1 C3 108.76(13) . . ?
C10 Fe1 C4 146.6(2) . . ?
C10 Fe1 C9 41.00(19) . . ?
C10 Fe1 C12 68.33(17) . . ?
C10 Fe1 C13 66.97(14) . . ?
C10 Fe1 C2 109.61(15) . . ?
C10 Fe1 C11 42.5(2) . . ?
C10 Fe1 C5 172.4(2) . . ?
C10 Fe1 C3 116.15(16) . . ?
C1 Fe1 C4 68.44(10) . . ?
C1 Fe1 C9 110.93(12) . . ?
C1 Fe1 C12 146.52(13) . . ?
C1 Fe1 C13 117.49(11) . . ?
C1 Fe1 C2 41.30(10) . . ?
C1 Fe1 C11 173.92(17) . . ?
C1 Fe1 C10 133.2(2) . . ?
C1 Fe1 C5 41.09(9) . . ?
C1 Fe1 C3 68.43(10) . . ?
C5 Fe1 C4 40.59(14) . . ?
C5 Fe1 C9 132.37(15) . . ?
C5 Fe1 C13 109.98(13) . . ?
C5 Fe1 C3 68.19(14) . . ?
C3 Fe1 C13 169.51(13) . . ?
O1 S1 N1 102.63(11) . . ?
O1 S1 C1 109.96(11) . . ?
O2 S1 O1 119.99(12) . . ?
O2 S1 N1 108.56(12) . . ?
O2 S1 C1 108.26(13) . . ?
N1 S1 C1 106.61(10) . . ?
S1 N1 H1 112.4 . . ?
N2 N1 S1 114.24(15) . . ?
N2 N1 H1 112.3 . . ?
C6 N2 N1 115.04(19) . . ?
Fe1 C4 H4 126.2 . . ?
C5 C4 Fe1 69.66(14) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 Fe1 70.16(15) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.9(2) . . ?
Fe1 C9 H9 126.0 . . ?
C13 C9 Fe1 71.06(16) . . ?
C13 C9 H9 126.0 . . ?
C13 C9 C10 108.0(3) . . ?
C10 C9 Fe1 68.47(18) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C12 H12 125.1 . . ?
C13 C12 Fe1 71.26(17) . . ?
C13 C12 H12 125.4 . . ?
C11 C12 Fe1 69.81(19) . . ?
C11 C12 H12 125.4 . . ?
C11 C12 C13 109.2(4) . . ?
N2 C6 C7 125.1(2) . . ?
N2 C6 C8 117.4(2) . . ?
C8 C6 C7 117.5(2) . . ?
Fe1 C13 H13 126.8 . . ?
C9 C13 Fe1 70.39(17) . . ?
C9 C13 C12 110.6(3) . . ?
C9 C13 H13 124.7 . . ?
C12 C13 Fe1 69.72(16) . . ?
C12 C13 H13 124.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Fe1 C2 H2 126.6 . . ?
C1 C2 Fe1 68.28(13) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 Fe1 70.03(15) . . ?
C3 C2 H2 126.7 . . ?
C3 C2 C1 106.7(2) . . ?
Fe1 C11 H11 125.6 . . ?
C12 C11 Fe1 70.87(17) . . ?
C12 C11 H11 126.5 . . ?
C12 C11 C10 107.1(3) . . ?
C10 C11 Fe1 68.66(19) . . ?
C10 C11 H11 126.4 . . ?
Fe1 C10 H10 124.7 . . ?
C9 C10 Fe1 70.53(17) . . ?
C9 C10 C11 105.0(3) . . ?
C9 C10 H10 127.5 . . ?
C11 C10 Fe1 68.86(18) . . ?
C11 C10 H10 127.5 . . ?
S1 C1 Fe1 127.09(12) . . ?
C2 C1 Fe1 70.41(13) . . ?
C2 C1 S1 125.61(18) . . ?
C5 C1 Fe1 70.60(14) . . ?
C5 C1 S1 125.6(2) . . ?
C5 C1 C2 108.7(2) . . ?
Fe1 C5 H5 126.9 . . ?
C4 C5 Fe1 69.75(16) . . ?
C4 C5 C1 106.9(3) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 Fe1 68.32(13) . . ?
C1 C5 H5 126.6 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Fe1 C3 H3 126.8 . . ?
C4 C3 Fe1 69.77(16) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 Fe1 69.42(13) . . ?
C2 C3 H3 125.6 . . ?

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 C4 C5 C1 58.44(16) . . . . ?
Fe1 C4 C3 C2 -58.55(18) . . . . ?
Fe1 C9 C13 C12 58.2(2) . . . . ?
Fe1 C9 C10 C11 -60.6(2) . . . . ?
Fe1 C12 C13 C9 -58.6(2) . . . . ?
Fe1 C12 C11 C10 59.3(2) . . . . ?
Fe1 C2 C1 S1 122.18(17) . . . . ?
Fe1 C2 C1 C5 -60.48(16) . . . . ?
Fe1 C2 C3 C4 58.77(18) . . . . ?
Fe1 C11 C10 C9 61.7(2) . . . . ?
Fe1 C1 C5 C4 -59.35(17) . . . . ?
S1 N1 N2 C6 -170.32(16) . . . . ?
S1 C1 C5 Fe1 -122.30(18) . . . . ?
S1 C1 C5 C4 178.35(17) . . . . ?
O1 S1 N1 N2 -179.65(16) . . . . ?
O1 S1 C1 Fe1 52.78(18) . . . . ?
O1 S1 C1 C2 -38.6(2) . . . . ?
O1 S1 C1 C5 144.5(2) . . . . ?
O2 S1 N1 N2 -51.66(19) . . . . ?
O2 S1 C1 Fe1 -80.04(17) . . . . ?
O2 S1 C1 C2 -171.45(19) . . . . ?
O2 S1 C1 C5 11.6(2) . . . . ?
N1 S1 C1 Fe1 163.33(14) . . . . ?
N1 S1 C1 C2 71.9(2) . . . . ?
N1 S1 C1 C5 -105.0(2) . . . . ?
N1 N2 C6 C7 2.1(3) . . . . ?
N1 N2 C6 C8 -177.17(19) . . . . ?
C12 C11 C10 Fe1 -60.8(2) . . . . ?
C12 C11 C10 C9 1.0(3) . . . . ?
C13 C9 C10 Fe1 60.3(2) . . . . ?
C13 C9 C10 C11 -0.3(3) . . . . ?
C13 C12 C11 Fe1 -60.6(2) . . . . ?
C13 C12 C11 C10 -1.3(3) . . . . ?
C2 C1 C5 Fe1 60.36(16) . . . . ?
C2 C1 C5 C4 1.0(3) . . . . ?
C11 C12 C13 Fe1 59.7(2) . . . . ?
C11 C12 C13 C9 1.2(3) . . . . ?
C10 C9 C13 Fe1 -58.7(2) . . . . ?
C10 C9 C13 C12 -0.5(3) . . . . ?
C1 S1 N1 N2 64.77(18) . . . . ?
C1 C2 C3 Fe1 -58.67(15) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C5 C4 C3 Fe1 59.08(18) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C3 C4 C5 Fe1 -59.39(19) . . . . ?
C3 C4 C5 C1 -0.9(3) . . . . ?
C3 C2 C1 Fe1 59.79(16) . . . . ?
C3 C2 C1 S1 -178.03(17) . . . . ?
C3 C2 C1 C5 -0.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'Mitegen Loop'
_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_mo_arrancibia_5_rt_0m
_database_code_depnum_ccdc_archive 'CCDC 2003816'
loop_
_audit_author_name
_audit_author_address
'Pascal Roussel'
;Universite Lille Nord de France
France
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2016-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 Fe N2 O5 Re S'
_chemical_formula_sum            'C19 H15 Fe N2 O5 Re S'
_chemical_formula_weight         625.44
_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'
Re Re -1.0185 7.2310 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6127(8)
_cell_length_b                   7.7038(5)
_cell_length_c                   22.0053(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.323(2)
_cell_angle_gamma                90
_cell_volume                     2109.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.550
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.6823.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38721
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         1.749
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4305
_reflns_number_total             4843
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+2.3111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C4(H4), C11(H11), C9(H9), C17(H17), C18(H18), C15(H15),
 C2(H2A), C3(H3), C13(H13), C12(H12), C19(H19), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Re1 Re 0.89369(2) 0.65111(2) 0.37995(2) 0.05179(6) Uani 1 1 d . . . . .
Fe1 Fe 0.59551(4) 0.62067(6) 0.65861(2) 0.04860(12) Uani 1 1 d . . . . .
S1 S 0.63144(6) 0.97636(10) 0.58249(3) 0.03982(16) Uani 1 1 d . . . . .
O1 O 0.7425(3) 0.6748(6) 0.25670(17) 0.1080(13) Uani 1 1 d . . . . .
O5 O 0.52293(17) 1.0374(3) 0.57859(10) 0.0492(5) Uani 1 1 d . . . . .
C5 C 0.9520(3) 0.7872(6) 0.47247(17) 0.0595(9) Uani 1 1 d . . . . .
H5 H 0.941733 0.738126 0.509687 0.071 Uiso 1 1 calc R . . . .
O4 O 0.71299(19) 1.0456(3) 0.62802(11) 0.0578(6) Uani 1 1 d . . . . .
C6 C 0.7981(3) 0.6631(6) 0.3033(2) 0.0679(11) Uani 1 1 d . . . . .
N2 N 0.6621(2) 1.0281(4) 0.51465(13) 0.0468(6) Uani 1 1 d . . . . .
C10 C 0.6324(3) 0.7530(4) 0.58762(13) 0.0414(7) Uani 1 1 d . . . . .
N1 N 0.7608(2) 0.9590(4) 0.50481(13) 0.0472(6) Uani 1 1 d . . . . .
C14 C 0.5447(4) 0.6408(4) 0.56674(15) 0.0571(9) Uani 1 1 d . . . . .
H14 H 0.476699 0.673171 0.547047 0.069 Uiso 1 1 calc R . . . .
O2 O 1.0072(3) 0.3485(5) 0.3282(3) 0.1316(18) Uani 1 1 d . . . . .
C4 C 1.0420(3) 0.7618(7) 0.4433(2) 0.0741(12) Uani 1 1 d . . . . .
H4 H 1.101178 0.692876 0.457836 0.089 Uiso 1 1 calc R . . . .
C11 C 0.7241(3) 0.6527(5) 0.61467(18) 0.0592(9) Uani 1 1 d . . . . .
H11 H 0.791455 0.694697 0.631835 0.071 Uiso 1 1 calc R . . . .
C1 C 0.8797(3) 0.8999(5) 0.43572(16) 0.0506(8) Uani 1 1 d . . . . .
C9 C 0.7786(3) 0.9680(4) 0.45033(16) 0.0497(8) Uani 1 1 d . . . . .
H9 H 0.728168 1.017342 0.419700 0.060 Uiso 1 1 calc R . . . .
C7 C 0.9627(3) 0.4614(7) 0.3477(3) 0.0856(14) Uani 1 1 d . . . . .
O3 O 0.7426(3) 0.4058(6) 0.4334(2) 0.1234(15) Uani 1 1 d . . . . .
C17 C 0.6045(5) 0.5158(9) 0.7435(2) 0.0998(18) Uani 1 1 d . . . . .
H17 H 0.644415 0.418230 0.757597 0.120 Uiso 1 1 calc R . . . .
C18 C 0.6401(5) 0.6839(10) 0.7481(2) 0.101(2) Uani 1 1 d . . . . .
H18 H 0.708355 0.720080 0.766048 0.121 Uiso 1 1 calc R . . . .
C15 C 0.4713(5) 0.6833(14) 0.7006(3) 0.122(3) Uani 1 1 d . . . . .
H15 H 0.404709 0.720119 0.680246 0.147 Uiso 1 1 calc R . . . .
C2 C 0.9277(3) 0.9420(6) 0.38321(18) 0.0640(10) Uani 1 1 d . . . . .
H2A H 0.897761 1.013165 0.350800 0.077 Uiso 1 1 calc R . . . .
C3 C 1.0271(3) 0.8585(6) 0.3885(2) 0.0752(13) Uani 1 1 d . . . . .
H3 H 1.075031 0.865748 0.360609 0.090 Uiso 1 1 calc R . . . .
C13 C 0.5809(4) 0.4716(5) 0.58170(19) 0.0782(13) Uani 1 1 d . . . . .
H13 H 0.539743 0.371226 0.574457 0.094 Uiso 1 1 calc R . . . .
C12 C 0.6912(4) 0.4783(5) 0.6099(2) 0.0764(13) Uani 1 1 d . . . . .
H12 H 0.734174 0.382959 0.622952 0.092 Uiso 1 1 calc R . . . .
C19 C 0.5587(8) 0.7888(8) 0.7219(3) 0.114(2) Uani 1 1 d . . . . .
H19 H 0.561132 0.909065 0.718910 0.137 Uiso 1 1 calc R . . . .
C16 C 0.5008(6) 0.5164(11) 0.7148(3) 0.119(2) Uani 1 1 d . . . . .
H16 H 0.457278 0.419096 0.706288 0.142 Uiso 1 1 calc R . . . .
C8 C 0.7987(4) 0.4962(7) 0.4119(2) 0.0793(13) Uani 1 1 d . . . . .
H2 H 0.613(3) 1.014(5) 0.4882(17) 0.051(11) Uiso 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
Re1 C5 2.302(4) . ?
Re1 C6 1.911(4) . ?
Re1 C4 2.308(4) . ?
Re1 C1 2.298(4) . ?
Re1 C7 1.896(5) . ?
Re1 C2 2.280(4) . ?
Re1 C3 2.306(4) . ?
Re1 C8 1.904(4) . ?
Fe1 C10 1.983(3) . ?
Fe1 C14 2.025(3) . ?
Fe1 C11 2.033(4) . ?
Fe1 C17 2.021(4) . ?
Fe1 C18 2.018(5) . ?
Fe1 C15 2.002(5) . ?
Fe1 C13 2.029(4) . ?
Fe1 C12 2.056(4) . ?
Fe1 C19 2.011(5) . ?
Fe1 C16 2.020(5) . ?
S1 O5 1.436(2) . ?
S1 O4 1.419(2) . ?
S1 N2 1.651(3) . ?
S1 C10 1.724(3) . ?
O1 C6 1.147(5) . ?
C5 C4 1.404(5) . ?
C5 C1 1.414(5) . ?
N2 N1 1.402(4) . ?
C10 C14 1.421(5) . ?
C10 C11 1.437(5) . ?
N1 C9 1.257(4) . ?
C14 C13 1.403(5) . ?
O2 C7 1.156(6) . ?
C4 C3 1.404(7) . ?
C11 C12 1.405(6) . ?
C1 C9 1.462(5) . ?
C1 C2 1.426(5) . ?
O3 C8 1.149(5) . ?
C17 C18 1.369(8) . ?
C17 C16 1.357(8) . ?
C18 C19 1.359(9) . ?
C15 C19 1.389(10) . ?
C15 C16 1.361(10) . ?
C2 C3 1.397(6) . ?
C13 C12 1.430(7) . ?

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
C5 Re1 C4 35.47(13) . . ?
C5 Re1 C3 59.20(15) . . ?
C6 Re1 C5 145.54(17) . . ?
C6 Re1 C4 148.16(18) . . ?
C6 Re1 C1 109.83(17) . . ?
C6 Re1 C2 93.94(17) . . ?
C6 Re1 C3 112.72(18) . . ?
C1 Re1 C5 35.81(14) . . ?
C1 Re1 C4 59.57(15) . . ?
C1 Re1 C3 59.77(14) . . ?
C7 Re1 C5 125.54(18) . . ?
C7 Re1 C6 88.3(2) . . ?
C7 Re1 C4 97.75(18) . . ?
C7 Re1 C1 157.22(16) . . ?
C7 Re1 C2 132.36(18) . . ?
C7 Re1 C3 101.04(18) . . ?
C7 Re1 C8 90.5(2) . . ?
C2 Re1 C5 59.55(15) . . ?
C2 Re1 C4 59.19(18) . . ?
C2 Re1 C1 36.28(12) . . ?
C2 Re1 C3 35.46(16) . . ?
C3 Re1 C4 35.45(17) . . ?
C8 Re1 C5 95.11(18) . . ?
C8 Re1 C6 90.66(18) . . ?
C8 Re1 C4 120.36(18) . . ?
C8 Re1 C1 102.62(18) . . ?
C8 Re1 C2 136.93(19) . . ?
C8 Re1 C3 153.98(18) . . ?
C10 Fe1 C14 41.50(14) . . ?
C10 Fe1 C11 41.91(13) . . ?
C10 Fe1 C17 161.5(2) . . ?
C10 Fe1 C18 125.5(2) . . ?
C10 Fe1 C15 122.7(3) . . ?
C10 Fe1 C13 68.61(15) . . ?
C10 Fe1 C12 68.35(15) . . ?
C10 Fe1 C19 108.95(19) . . ?
C10 Fe1 C16 157.6(3) . . ?
C14 Fe1 C11 70.36(17) . . ?
C14 Fe1 C13 40.49(15) . . ?
C14 Fe1 C12 68.79(18) . . ?
C11 Fe1 C12 40.18(17) . . ?
C17 Fe1 C14 156.1(2) . . ?
C17 Fe1 C11 123.9(2) . . ?
C17 Fe1 C13 121.9(2) . . ?
C17 Fe1 C12 108.6(2) . . ?
C18 Fe1 C14 161.6(3) . . ?
C18 Fe1 C11 108.5(2) . . ?
C18 Fe1 C17 39.6(2) . . ?
C18 Fe1 C13 157.5(3) . . ?
C18 Fe1 C12 122.9(3) . . ?
C18 Fe1 C16 66.3(2) . . ?
C15 Fe1 C14 107.3(2) . . ?
C15 Fe1 C11 159.1(3) . . ?
C15 Fe1 C17 66.5(2) . . ?
C15 Fe1 C18 66.8(3) . . ?
C15 Fe1 C13 123.3(3) . . ?
C15 Fe1 C12 159.8(4) . . ?
C15 Fe1 C19 40.5(3) . . ?
C15 Fe1 C16 39.6(3) . . ?
C13 Fe1 C11 69.14(19) . . ?
C13 Fe1 C12 40.99(19) . . ?
C19 Fe1 C14 124.8(3) . . ?
C19 Fe1 C11 122.9(3) . . ?
C19 Fe1 C17 66.5(3) . . ?
C19 Fe1 C18 39.4(3) . . ?
C19 Fe1 C13 160.5(3) . . ?
C19 Fe1 C12 157.7(3) . . ?
C19 Fe1 C16 66.8(3) . . ?
C16 Fe1 C14 121.2(2) . . ?
C16 Fe1 C11 159.3(3) . . ?
C16 Fe1 C17 39.2(2) . . ?
C16 Fe1 C13 107.6(2) . . ?
C16 Fe1 C12 124.2(3) . . ?
O5 S1 N2 103.17(14) . . ?
O5 S1 C10 109.10(15) . . ?
O4 S1 O5 119.60(15) . . ?
O4 S1 N2 107.37(15) . . ?
O4 S1 C10 109.39(15) . . ?
N2 S1 C10 107.44(15) . . ?
C4 C5 Re1 72.5(2) . . ?
C4 C5 C1 108.5(4) . . ?
C1 C5 Re1 71.9(2) . . ?
O1 C6 Re1 177.8(4) . . ?
N1 N2 S1 113.1(2) . . ?
S1 C10 Fe1 124.37(16) . . ?
C14 C10 Fe1 70.84(19) . . ?
C14 C10 S1 126.1(3) . . ?
C14 C10 C11 109.8(3) . . ?
C11 C10 Fe1 70.91(19) . . ?
C11 C10 S1 124.1(3) . . ?
C9 N1 N2 115.3(3) . . ?
C10 C14 Fe1 67.66(18) . . ?
C13 C14 Fe1 69.9(2) . . ?
C13 C14 C10 106.4(4) . . ?
C5 C4 Re1 72.1(2) . . ?
C5 C4 C3 108.3(4) . . ?
C3 C4 Re1 72.2(2) . . ?
C10 C11 Fe1 67.18(19) . . ?
C12 C11 Fe1 70.8(2) . . ?
C12 C11 C10 106.0(4) . . ?
C5 C1 Re1 72.3(2) . . ?
C5 C1 C9 126.8(3) . . ?
C5 C1 C2 106.5(3) . . ?
C9 C1 Re1 124.2(2) . . ?
C2 C1 Re1 71.2(2) . . ?
C2 C1 C9 126.6(4) . . ?
N1 C9 C1 119.2(3) . . ?
O2 C7 Re1 178.2(4) . . ?
C18 C17 Fe1 70.1(3) . . ?
C16 C17 Fe1 70.3(3) . . ?
C16 C17 C18 108.2(6) . . ?
C17 C18 Fe1 70.3(3) . . ?
C19 C18 Fe1 70.0(3) . . ?
C19 C18 C17 108.4(6) . . ?
C19 C15 Fe1 70.1(3) . . ?
C16 C15 Fe1 70.9(3) . . ?
C16 C15 C19 107.6(6) . . ?
C1 C2 Re1 72.5(2) . . ?
C3 C2 Re1 73.3(2) . . ?
C3 C2 C1 108.7(4) . . ?
C4 C3 Re1 72.3(2) . . ?
C2 C3 Re1 71.3(2) . . ?
C2 C3 C4 108.0(4) . . ?
C14 C13 Fe1 69.6(2) . . ?
C14 C13 C12 108.9(4) . . ?
C12 C13 Fe1 70.5(2) . . ?
C11 C12 Fe1 69.0(2) . . ?
C11 C12 C13 108.8(4) . . ?
C13 C12 Fe1 68.5(2) . . ?
C18 C19 Fe1 70.6(3) . . ?
C18 C19 C15 107.4(6) . . ?
C15 C19 Fe1 69.4(3) . . ?
C17 C16 Fe1 70.4(3) . . ?
C17 C16 C15 108.5(6) . . ?
C15 C16 Fe1 69.5(3) . . ?
O3 C8 Re1 177.3(5) . . ?

_shelx_SHELXL_version_number     2016/4
_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_mo_arrancibia_4_rt_0m
_database_code_depnum_ccdc_archive 'CCDC 2003817'
loop_
_audit_author_name
_audit_author_address
'Pascal Roussel'
;Universite Lille Nord de France
France
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_audit_creation_date             2016-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 Fe Mn N2 O5 S'
_chemical_formula_sum            'C19 H15 Fe Mn N2 O5 S'
_chemical_formula_weight         494.18
_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'
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                   7.1339(3)
_cell_length_b                   15.3593(6)
_cell_length_c                   18.4395(7)
_cell_angle_alpha                80.8480(19)
_cell_angle_beta                 84.4154(17)
_cell_angle_gamma                81.2946(17)
_cell_volume                     1966.19(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0377 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38060
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.590
_diffrn_reflns_theta_min         1.356
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9003
_reflns_number_total             10926
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.7291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N2B(H2B), N2A(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C9B(H9B), C11B(H11B), C11A(H11A), C12B(H12B), C4A(H4A), C14B(H14B),
 C2A(H2AA), C16A(H16A), C5B(H5B), C3A(H3A), C14A(H14A), C17B(H17B), C17A(H17A),
 C13A(H13A), C12A(H12A), C15A(H15A), C13B(H13B), C5A(H5A), C2B(H2BA),
 C18A(H18A), C4B(H4B), C19A(H19A), C3B(H3B), C16B(H16B), C15B(H15B), C18B(H18B),
  C19B(H19B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Fe1B Fe 0.65516(4) 0.95886(2) 0.35331(2) 0.04121(7) Uani 1 1 d . . . . .
Mn1B Mn 0.12379(4) 0.65731(2) 0.60959(2) 0.03643(7) Uani 1 1 d . . . . .
Fe1A Fe 0.32903(4) 0.55025(2) 0.14985(2) 0.04408(8) Uani 1 1 d . . . . .
Mn1A Mn -0.22273(4) 0.83533(2) -0.09902(2) 0.03837(7) Uani 1 1 d . . . . .
S1B S 0.64175(6) 0.74484(3) 0.34050(2) 0.03251(9) Uani 1 1 d . . . . .
S1A S 0.18239(6) 0.76212(3) 0.17117(2) 0.03493(9) Uani 1 1 d . . . . .
N2B N 0.4739(2) 0.67969(10) 0.35290(8) 0.0344(3) Uani 1 1 d . . . . .
H2B H 0.379308 0.702027 0.327099 0.041 Uiso 1 1 d R . . . .
N2A N -0.0190(2) 0.82989(10) 0.15941(8) 0.0370(3) Uani 1 1 d . . . . .
H2A H -0.114005 0.809400 0.185304 0.044 Uiso 1 1 d R . . . .
N1B N 0.4138(2) 0.65019(10) 0.42593(8) 0.0354(3) Uani 1 1 d . . . . .
N1A N -0.0567(2) 0.85860(10) 0.08556(8) 0.0373(3) Uani 1 1 d . . . . .
O1B O 0.0701(4) 0.66115(15) 0.76897(9) 0.0910(7) Uani 1 1 d . . . . .
C10B C 0.5339(2) 0.84800(11) 0.35970(9) 0.0337(3) Uani 1 1 d . . . . .
O2A O -0.2566(5) 0.65335(13) -0.02923(15) 0.1200(10) Uani 1 1 d . . . . .
C9A C -0.2282(3) 0.86311(12) 0.07092(9) 0.0363(3) Uani 1 1 d . . . . .
H9A H -0.317934 0.842846 0.107207 0.044 Uiso 1 1 calc R . . . .
C10A C 0.1554(2) 0.66575(12) 0.13818(11) 0.0403(4) Uani 1 1 d . . . . .
O3A O 0.1917(3) 0.7920(2) -0.11958(17) 0.1196(9) Uani 1 1 d . . . . .
O2B O -0.1215(3) 0.82780(12) 0.57504(12) 0.0854(6) Uani 1 1 d . . . . .
C9B C 0.2386(3) 0.64142(11) 0.43758(9) 0.0354(3) Uani 1 1 d . . . . .
H9B H 0.156572 0.661378 0.400332 0.042 Uiso 1 1 calc R . . . .
C1A C -0.2848(3) 0.90013(12) -0.00293(10) 0.0388(4) Uani 1 1 d . . . . .
C11B C 0.5076(3) 0.87901(13) 0.42948(11) 0.0443(4) Uani 1 1 d . . . . .
H11B H 0.549869 0.848322 0.473844 0.053 Uiso 1 1 calc R . . . .
C11A C 0.0547(3) 0.59725(15) 0.17695(17) 0.0628(7) Uani 1 1 d . . . . .
H11A H -0.004758 0.595058 0.224260 0.075 Uiso 1 1 calc R . . . .
C12B C 0.4043(3) 0.96570(15) 0.41780(15) 0.0591(6) Uani 1 1 d . . . . .
H12B H 0.367254 1.002282 0.453769 0.071 Uiso 1 1 calc R . . . .
C4A C -0.4573(4) 0.93951(15) -0.10442(13) 0.0581(6) Uani 1 1 d . . . . .
H4A H -0.553540 0.944871 -0.136105 0.070 Uiso 1 1 calc R . . . .
O1A O -0.3017(4) 0.79361(16) -0.24202(11) 0.1108(9) Uani 1 1 d . . . . .
C1B C 0.1663(3) 0.59986(11) 0.50973(10) 0.0378(4) Uani 1 1 d . . . . .
C6B C 0.0898(4) 0.66061(16) 0.70672(12) 0.0573(5) Uani 1 1 d . . . . .
C14B C 0.4455(3) 0.91565(13) 0.30624(13) 0.0480(5) Uani 1 1 d . . . . .
H14B H 0.441017 0.912651 0.256472 0.058 Uiso 1 1 calc R . . . .
C2A C -0.1793(3) 0.95263(13) -0.05851(11) 0.0487(5) Uani 1 1 d . . . . .
H2AA H -0.060098 0.968106 -0.054477 0.058 Uiso 1 1 calc R . . . .
C6A C -0.2681(4) 0.80882(17) -0.18650(13) 0.0662(7) Uani 1 1 d . . . . .
C16A C 0.5705(3) 0.56552(17) 0.19464(14) 0.0571(6) Uani 1 1 d . . . . .
H16A H 0.604512 0.619059 0.202818 0.068 Uiso 1 1 calc R . . . .
C7B C -0.0244(3) 0.76221(14) 0.58938(13) 0.0527(5) Uani 1 1 d . . . . .
C5B C -0.0274(3) 0.60178(14) 0.53675(11) 0.0463(4) Uani 1 1 d . . . . .
H5B H -0.131785 0.631763 0.512315 0.056 Uiso 1 1 calc R . . . .
C3A C -0.2871(4) 0.97699(14) -0.12061(13) 0.0587(6) Uani 1 1 d . . . . .
H3A H -0.251843 1.011666 -0.164479 0.070 Uiso 1 1 calc R . . . .
C7A C -0.2435(4) 0.72446(15) -0.05671(14) 0.0638(6) Uani 1 1 d . . . . .
C14A C 0.2208(4) 0.64344(16) 0.06715(13) 0.0598(6) Uani 1 1 d . . . . .
H14A H 0.288798 0.677157 0.030328 0.072 Uiso 1 1 calc R . . . .
C8B C 0.3388(3) 0.70564(16) 0.60332(13) 0.0563(5) Uani 1 1 d . . . . .
C8A C 0.0296(4) 0.80765(19) -0.11286(16) 0.0688(7) Uani 1 1 d . . . . .
C17B C 0.9070(3) 0.9639(2) 0.39458(17) 0.0710(7) Uani 1 1 d . . . . .
H17B H 0.946707 0.933940 0.439546 0.085 Uiso 1 1 calc R . . . .
C17A C 0.4682(4) 0.51025(18) 0.24434(16) 0.0657(6) Uani 1 1 d . . . . .
H17A H 0.421681 0.520799 0.291498 0.079 Uiso 1 1 calc R . . . .
C13A C 0.1633(5) 0.56105(19) 0.0631(2) 0.0840(10) Uani 1 1 d . . . . .
H13A H 0.188234 0.530344 0.022828 0.101 Uiso 1 1 calc R . . . .
C12A C 0.0631(4) 0.53282(17) 0.1288(2) 0.0863(11) Uani 1 1 d . . . . .
H12A H 0.010019 0.480140 0.139647 0.104 Uiso 1 1 calc R . . . .
C15A C 0.6144(3) 0.5276(2) 0.12990(17) 0.0742(8) Uani 1 1 d . . . . .
H15A H 0.681695 0.551152 0.087388 0.089 Uiso 1 1 calc R . . . .
O3B O 0.4795(3) 0.73419(17) 0.59954(14) 0.0978(7) Uani 1 1 d . . . . .
C13B C 0.3666(3) 0.98766(15) 0.34325(16) 0.0619(6) Uani 1 1 d . . . . .
H13B H 0.300464 1.040959 0.321863 0.074 Uiso 1 1 calc R . . . .
C5A C -0.4579(3) 0.89246(14) -0.03216(12) 0.0492(5) Uani 1 1 d . . . . .
H5A H -0.554291 0.861855 -0.007948 0.059 Uiso 1 1 calc R . . . .
C2B C 0.2782(3) 0.54558(13) 0.56499(11) 0.0473(5) Uani 1 1 d . . . . .
H2BA H 0.410118 0.532741 0.562023 0.057 Uiso 1 1 calc R . . . .
C18A C 0.4455(4) 0.43664(18) 0.2131(2) 0.0824(9) Uani 1 1 d . . . . .
H18A H 0.381948 0.389630 0.235447 0.099 Uiso 1 1 calc R . . . .
C4B C -0.0335(4) 0.55008(15) 0.60729(12) 0.0577(6) Uani 1 1 d . . . . .
H4B H -0.142925 0.540607 0.637498 0.069 Uiso 1 1 calc R . . . .
C19A C 0.5359(4) 0.4457(2) 0.1416(2) 0.0852(10) Uani 1 1 d . . . . .
H19A H 0.543278 0.405755 0.108135 0.102 Uiso 1 1 calc R . . . .
C3B C 0.1545(4) 0.51519(14) 0.62426(12) 0.0572(6) Uani 1 1 d . . . . .
H3B H 0.190066 0.478458 0.667265 0.069 Uiso 1 1 calc R . . . .
C16B C 0.9393(3) 0.93088(18) 0.32572(16) 0.0650(7) Uani 1 1 d . . . . .
H16B H 1.003865 0.875477 0.317843 0.078 Uiso 1 1 calc R . . . .
C15B C 0.8572(4) 0.99614(18) 0.27248(16) 0.0678(7) Uani 1 1 d . . . . .
H15B H 0.857280 0.992144 0.222683 0.081 Uiso 1 1 calc R . . . .
C18B C 0.8055(4) 1.04909(19) 0.38246(18) 0.0765(8) Uani 1 1 d . . . . .
H18B H 0.765496 1.086060 0.417952 0.092 Uiso 1 1 calc R . . . .
C19B C 0.7739(4) 1.06943(17) 0.30732(19) 0.0772(8) Uani 1 1 d . . . . .
H19B H 0.709120 1.122229 0.284433 0.093 Uiso 1 1 calc R . . . .
O5B O 0.6902(2) 0.75201(10) 0.26260(7) 0.0480(3) Uani 1 1 d . . . . .
O4B O 0.78187(19) 0.70852(9) 0.39092(8) 0.0493(3) Uani 1 1 d . . . . .
O4A O 0.3316(2) 0.80252(10) 0.12835(9) 0.0519(3) Uani 1 1 d . . . . .
O5A O 0.1840(2) 0.74363(11) 0.24976(7) 0.0541(4) 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
Fe1B C10B 2.0058(17) . ?
Fe1B C11B 2.0349(19) . ?
Fe1B C12B 2.049(2) . ?
Fe1B C14B 2.041(2) . ?
Fe1B C17B 2.035(2) . ?
Fe1B C13B 2.059(2) . ?
Fe1B C16B 2.039(2) . ?
Fe1B C15B 2.046(2) . ?
Fe1B C18B 2.039(2) . ?
Fe1B C19B 2.039(2) . ?
Mn1B C1B 2.1420(18) . ?
Mn1B C6B 1.792(2) . ?
Mn1B C7B 1.795(2) . ?
Mn1B C5B 2.149(2) . ?
Mn1B C8B 1.789(2) . ?
Mn1B C2B 2.1295(19) . ?
Mn1B C4B 2.136(2) . ?
Mn1B C3B 2.137(2) . ?
Fe1A C10A 1.9981(18) . ?
Fe1A C11A 2.024(2) . ?
Fe1A C16A 2.041(2) . ?
Fe1A C14A 2.042(2) . ?
Fe1A C17A 2.052(3) . ?
Fe1A C13A 2.052(3) . ?
Fe1A C12A 2.037(2) . ?
Fe1A C15A 2.020(2) . ?
Fe1A C18A 2.049(3) . ?
Fe1A C19A 2.024(2) . ?
Mn1A C1A 2.1451(18) . ?
Mn1A C4A 2.131(2) . ?
Mn1A C2A 2.1310(19) . ?
Mn1A C6A 1.795(2) . ?
Mn1A C3A 2.136(2) . ?
Mn1A C7A 1.778(2) . ?
Mn1A C8A 1.789(3) . ?
Mn1A C5A 2.145(2) . ?
S1B N2B 1.6507(14) . ?
S1B C10B 1.7274(17) . ?
S1B O5B 1.4350(13) . ?
S1B O4B 1.4219(14) . ?
S1A N2A 1.6527(15) . ?
S1A C10A 1.7301(19) . ?
S1A O4A 1.4222(14) . ?
S1A O5A 1.4326(14) . ?
N2B N1B 1.3981(19) . ?
N2A N1A 1.402(2) . ?
N1B C9B 1.271(2) . ?
N1A C9A 1.268(2) . ?
O1B C6B 1.144(3) . ?
C10B C11B 1.428(3) . ?
C10B C14B 1.430(3) . ?
O2A C7A 1.142(3) . ?
C9A C1A 1.460(2) . ?
C10A C11A 1.423(3) . ?
C10A C14A 1.423(3) . ?
O3A C8A 1.144(3) . ?
O2B C7B 1.142(3) . ?
C9B C1B 1.463(2) . ?
C1A C2A 1.427(3) . ?
C1A C5A 1.422(3) . ?
C11B C12B 1.416(3) . ?
C11A C12A 1.422(4) . ?
C12B C13B 1.404(4) . ?
C4A C3A 1.408(4) . ?
C4A C5A 1.411(3) . ?
O1A C6A 1.141(3) . ?
C1B C5B 1.421(3) . ?
C1B C2B 1.434(3) . ?
C14B C13B 1.408(3) . ?
C2A C3A 1.411(3) . ?
C16A C17A 1.379(4) . ?
C16A C15A 1.398(4) . ?
C5B C4B 1.413(3) . ?
C14A C13A 1.403(4) . ?
C8B O3B 1.147(3) . ?
C17B C16B 1.427(4) . ?
C17B C18B 1.392(4) . ?
C17A C18A 1.384(4) . ?
C13A C12A 1.388(5) . ?
C15A C19A 1.431(4) . ?
C2B C3B 1.402(3) . ?
C18A C19A 1.406(5) . ?
C4B C3B 1.412(4) . ?
C16B C15B 1.390(4) . ?
C15B C19B 1.409(4) . ?
C18B C19B 1.403(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10B Fe1B C11B 41.38(7) . . ?
C10B Fe1B C12B 68.35(8) . . ?
C10B Fe1B C14B 41.38(7) . . ?
C10B Fe1B C17B 124.61(10) . . ?
C10B Fe1B C13B 68.28(8) . . ?
C10B Fe1B C16B 109.30(9) . . ?
C10B Fe1B C15B 123.87(9) . . ?
C10B Fe1B C18B 159.62(11) . . ?
C10B Fe1B C19B 159.14(11) . . ?
C11B Fe1B C12B 40.58(9) . . ?
C11B Fe1B C14B 69.44(9) . . ?
C11B Fe1B C13B 68.31(9) . . ?
C11B Fe1B C16B 123.62(10) . . ?
C11B Fe1B C15B 159.64(10) . . ?
C11B Fe1B C18B 121.98(10) . . ?
C11B Fe1B C19B 157.96(10) . . ?
C12B Fe1B C13B 39.98(11) . . ?
C14B Fe1B C12B 67.96(10) . . ?
C14B Fe1B C13B 40.17(9) . . ?
C14B Fe1B C15B 108.76(11) . . ?
C17B Fe1B C11B 107.25(11) . . ?
C17B Fe1B C12B 121.73(11) . . ?
C17B Fe1B C14B 162.03(11) . . ?
C17B Fe1B C13B 156.51(12) . . ?
C17B Fe1B C16B 41.01(11) . . ?
C17B Fe1B C15B 67.85(12) . . ?
C17B Fe1B C18B 39.95(12) . . ?
C17B Fe1B C19B 67.46(13) . . ?
C16B Fe1B C12B 158.86(12) . . ?
C16B Fe1B C14B 125.13(10) . . ?
C16B Fe1B C13B 160.45(12) . . ?
C16B Fe1B C15B 39.78(11) . . ?
C16B Fe1B C18B 67.91(11) . . ?
C16B Fe1B C19B 67.43(11) . . ?
C15B Fe1B C12B 159.03(11) . . ?
C15B Fe1B C13B 124.21(12) . . ?
C18B Fe1B C12B 106.57(10) . . ?
C18B Fe1B C14B 156.88(12) . . ?
C18B Fe1B C13B 121.34(11) . . ?
C18B Fe1B C15B 67.84(11) . . ?
C18B Fe1B C19B 40.26(12) . . ?
C19B Fe1B C12B 122.42(11) . . ?
C19B Fe1B C14B 122.24(12) . . ?
C19B Fe1B C13B 107.50(12) . . ?
C19B Fe1B C15B 40.36(11) . . ?
C1B Mn1B C5B 38.66(7) . . ?
C6B Mn1B C1B 157.73(9) . . ?
C6B Mn1B C7B 92.07(10) . . ?
C6B Mn1B C5B 131.95(10) . . ?
C6B Mn1B C2B 122.31(9) . . ?
C6B Mn1B C4B 97.50(10) . . ?
C6B Mn1B C3B 92.77(10) . . ?
C7B Mn1B C1B 106.35(9) . . ?
C7B Mn1B C5B 89.64(10) . . ?
C7B Mn1B C2B 145.33(9) . . ?
C7B Mn1B C4B 110.28(11) . . ?
C7B Mn1B C3B 148.88(11) . . ?
C8B Mn1B C1B 99.41(9) . . ?
C8B Mn1B C6B 91.36(12) . . ?
C8B Mn1B C7B 94.38(11) . . ?
C8B Mn1B C5B 136.37(9) . . ?
C8B Mn1B C2B 89.47(10) . . ?
C8B Mn1B C4B 153.35(11) . . ?
C8B Mn1B C3B 116.21(11) . . ?
C2B Mn1B C1B 39.23(7) . . ?
C2B Mn1B C5B 64.94(9) . . ?
C2B Mn1B C4B 64.56(9) . . ?
C2B Mn1B C3B 38.37(8) . . ?
C4B Mn1B C1B 64.74(8) . . ?
C4B Mn1B C5B 38.49(8) . . ?
C4B Mn1B C3B 38.60(10) . . ?
C3B Mn1B C1B 64.99(8) . . ?
C3B Mn1B C5B 64.70(9) . . ?
C10A Fe1A C11A 41.42(8) . . ?
C10A Fe1A C16A 109.87(9) . . ?
C10A Fe1A C14A 41.24(8) . . ?
C10A Fe1A C17A 119.68(10) . . ?
C10A Fe1A C13A 68.32(9) . . ?
C10A Fe1A C12A 68.61(9) . . ?
C10A Fe1A C15A 128.94(11) . . ?
C10A Fe1A C18A 151.39(12) . . ?
C10A Fe1A C19A 167.44(13) . . ?
C11A Fe1A C16A 129.54(11) . . ?
C11A Fe1A C14A 69.23(11) . . ?
C11A Fe1A C17A 109.07(12) . . ?
C11A Fe1A C13A 68.35(13) . . ?
C11A Fe1A C12A 40.99(12) . . ?
C11A Fe1A C18A 116.98(12) . . ?
C16A Fe1A C14A 120.17(11) . . ?
C16A Fe1A C17A 39.39(10) . . ?
C16A Fe1A C13A 152.64(14) . . ?
C16A Fe1A C18A 66.95(11) . . ?
C14A Fe1A C17A 153.45(10) . . ?
C14A Fe1A C13A 40.08(11) . . ?
C14A Fe1A C18A 165.79(12) . . ?
C17A Fe1A C13A 165.80(13) . . ?
C12A Fe1A C16A 167.23(14) . . ?
C12A Fe1A C14A 67.66(13) . . ?
C12A Fe1A C17A 129.41(14) . . ?
C12A Fe1A C13A 39.67(14) . . ?
C12A Fe1A C18A 107.91(12) . . ?
C15A Fe1A C11A 167.61(12) . . ?
C15A Fe1A C16A 40.27(10) . . ?
C15A Fe1A C14A 108.39(12) . . ?
C15A Fe1A C17A 67.27(12) . . ?
C15A Fe1A C13A 118.20(14) . . ?
C15A Fe1A C12A 150.46(14) . . ?
C15A Fe1A C18A 68.35(13) . . ?
C15A Fe1A C19A 41.45(13) . . ?
C18A Fe1A C17A 39.45(12) . . ?
C18A Fe1A C13A 128.11(12) . . ?
C19A Fe1A C11A 149.51(12) . . ?
C19A Fe1A C16A 67.96(10) . . ?
C19A Fe1A C14A 128.14(13) . . ?
C19A Fe1A C17A 67.12(12) . . ?
C19A Fe1A C13A 107.55(12) . . ?
C19A Fe1A C12A 116.37(11) . . ?
C19A Fe1A C18A 40.37(13) . . ?
C4A Mn1A C1A 64.77(8) . . ?
C4A Mn1A C3A 38.54(10) . . ?
C4A Mn1A C5A 38.53(9) . . ?
C2A Mn1A C1A 39.00(7) . . ?
C2A Mn1A C4A 64.63(9) . . ?
C2A Mn1A C3A 38.61(8) . . ?
C2A Mn1A C5A 64.90(9) . . ?
C6A Mn1A C1A 155.28(10) . . ?
C6A Mn1A C4A 90.94(10) . . ?
C6A Mn1A C2A 135.50(10) . . ?
C6A Mn1A C3A 99.33(10) . . ?
C6A Mn1A C5A 118.26(11) . . ?
C3A Mn1A C1A 64.99(8) . . ?
C3A Mn1A C5A 64.72(10) . . ?
C7A Mn1A C1A 98.60(10) . . ?
C7A Mn1A C4A 122.91(12) . . ?
C7A Mn1A C2A 133.69(10) . . ?
C7A Mn1A C6A 90.71(12) . . ?
C7A Mn1A C3A 158.35(12) . . ?
C7A Mn1A C8A 90.71(13) . . ?
C7A Mn1A C5A 93.63(11) . . ?
C8A Mn1A C1A 108.40(10) . . ?
C8A Mn1A C4A 145.93(12) . . ?
C8A Mn1A C2A 88.93(11) . . ?
C8A Mn1A C6A 94.24(13) . . ?
C8A Mn1A C3A 107.47(12) . . ?
C8A Mn1A C5A 147.11(11) . . ?
C5A Mn1A C1A 38.72(7) . . ?
N2B S1B C10B 106.53(8) . . ?
O5B S1B N2B 102.60(8) . . ?
O5B S1B C10B 108.00(9) . . ?
O4B S1B N2B 108.15(8) . . ?
O4B S1B C10B 110.28(9) . . ?
O4B S1B O5B 120.28(9) . . ?
N2A S1A C10A 106.28(8) . . ?
O4A S1A N2A 108.45(9) . . ?
O4A S1A C10A 109.51(9) . . ?
O4A S1A O5A 120.20(10) . . ?
O5A S1A N2A 102.59(8) . . ?
O5A S1A C10A 108.82(10) . . ?
N1B N2B S1B 116.35(11) . . ?
N1A N2A S1A 114.41(11) . . ?
C9B N1B N2B 115.44(14) . . ?
C9A N1A N2A 115.93(15) . . ?
S1B C10B Fe1B 127.41(9) . . ?
C11B C10B Fe1B 70.40(10) . . ?
C11B C10B S1B 127.53(14) . . ?
C11B C10B C14B 108.64(17) . . ?
C14B C10B Fe1B 70.64(11) . . ?
C14B C10B S1B 123.74(15) . . ?
N1A C9A C1A 119.97(16) . . ?
S1A C10A Fe1A 126.89(10) . . ?
C11A C10A Fe1A 70.28(12) . . ?
C11A C10A S1A 125.09(18) . . ?
C11A C10A C14A 108.5(2) . . ?
C14A C10A Fe1A 71.05(12) . . ?
C14A C10A S1A 126.32(16) . . ?
N1B C9B C1B 119.81(16) . . ?
C9A C1A Mn1A 125.83(12) . . ?
C2A C1A Mn1A 69.97(11) . . ?
C2A C1A C9A 126.48(18) . . ?
C5A C1A Mn1A 70.62(11) . . ?
C5A C1A C9A 126.26(18) . . ?
C5A C1A C2A 107.24(17) . . ?
C10B C11B Fe1B 68.22(10) . . ?
C12B C11B Fe1B 70.24(12) . . ?
C12B C11B C10B 106.45(19) . . ?
C10A C11A Fe1A 68.30(11) . . ?
C12A C11A Fe1A 69.99(14) . . ?
C12A C11A C10A 106.2(2) . . ?
C11B C12B Fe1B 69.19(11) . . ?
C13B C12B Fe1B 70.41(13) . . ?
C13B C12B C11B 109.2(2) . . ?
C3A C4A Mn1A 70.90(13) . . ?
C3A C4A C5A 108.72(19) . . ?
C5A C4A Mn1A 71.25(12) . . ?
C9B C1B Mn1B 126.68(12) . . ?
C5B C1B Mn1B 70.95(11) . . ?
C5B C1B C9B 126.61(18) . . ?
C5B C1B C2B 107.18(17) . . ?
C2B C1B Mn1B 69.91(11) . . ?
C2B C1B C9B 126.14(17) . . ?
O1B C6B Mn1B 178.7(2) . . ?
C10B C14B Fe1B 67.98(10) . . ?
C13B C14B Fe1B 70.60(13) . . ?
C13B C14B C10B 107.0(2) . . ?
C1A C2A Mn1A 71.03(11) . . ?
C3A C2A Mn1A 70.87(12) . . ?
C3A C2A C1A 108.3(2) . . ?
O1A C6A Mn1A 178.0(3) . . ?
C17A C16A Fe1A 70.74(14) . . ?
C17A C16A C15A 108.6(2) . . ?
C15A C16A Fe1A 69.07(13) . . ?
O2B C7B Mn1B 177.9(2) . . ?
C1B C5B Mn1B 70.39(11) . . ?
C4B C5B Mn1B 70.25(12) . . ?
C4B C5B C1B 107.9(2) . . ?
C4A C3A Mn1A 70.56(12) . . ?
C4A C3A C2A 107.9(2) . . ?
C2A C3A Mn1A 70.52(12) . . ?
O2A C7A Mn1A 179.7(3) . . ?
C10A C14A Fe1A 67.72(12) . . ?
C13A C14A Fe1A 70.33(16) . . ?
C13A C14A C10A 107.2(3) . . ?
O3B C8B Mn1B 178.0(3) . . ?
O3A C8A Mn1A 177.2(3) . . ?
C16B C17B Fe1B 69.66(14) . . ?
C18B C17B Fe1B 70.20(16) . . ?
C18B C17B C16B 107.8(3) . . ?
C16A C17A Fe1A 69.86(14) . . ?
C16A C17A C18A 109.4(3) . . ?
C18A C17A Fe1A 70.16(16) . . ?
C14A C13A Fe1A 69.59(14) . . ?
C12A C13A Fe1A 69.59(16) . . ?
C12A C13A C14A 109.0(3) . . ?
C11A C12A Fe1A 69.02(13) . . ?
C13A C12A Fe1A 70.74(15) . . ?
C13A C12A C11A 109.2(2) . . ?
C16A C15A Fe1A 70.66(13) . . ?
C16A C15A C19A 106.8(3) . . ?
C19A C15A Fe1A 69.42(14) . . ?
C12B C13B Fe1B 69.61(13) . . ?
C12B C13B C14B 108.74(19) . . ?
C14B C13B Fe1B 69.23(12) . . ?
C1A C5A Mn1A 70.66(11) . . ?
C4A C5A Mn1A 70.22(13) . . ?
C4A C5A C1A 107.9(2) . . ?
C1B C2B Mn1B 70.85(10) . . ?
C3B C2B Mn1B 71.09(12) . . ?
C3B C2B C1B 108.3(2) . . ?
C17A C18A Fe1A 70.38(15) . . ?
C17A C18A C19A 107.7(3) . . ?
C19A C18A Fe1A 68.85(16) . . ?
C5B C4B Mn1B 71.26(11) . . ?
C3B C4B Mn1B 70.71(13) . . ?
C3B C4B C5B 108.56(19) . . ?
C15A C19A Fe1A 69.13(14) . . ?
C18A C19A Fe1A 70.78(15) . . ?
C18A C19A C15A 107.4(3) . . ?
C2B C3B Mn1B 70.54(11) . . ?
C2B C3B C4B 108.10(19) . . ?
C4B C3B Mn1B 70.69(12) . . ?
C17B C16B Fe1B 69.33(13) . . ?
C15B C16B Fe1B 70.39(14) . . ?
C15B C16B C17B 107.9(2) . . ?
C16B C15B Fe1B 69.83(13) . . ?
C16B C15B C19B 107.9(3) . . ?
C19B C15B Fe1B 69.55(14) . . ?
C17B C18B Fe1B 69.85(13) . . ?
C17B C18B C19B 108.1(2) . . ?
C19B C18B Fe1B 69.88(15) . . ?
C15B C19B Fe1B 70.09(14) . . ?
C18B C19B Fe1B 69.87(14) . . ?
C18B C19B C15B 108.3(3) . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
