# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_631
_database_code_depnum_ccdc_archive 'CCDC 2010957'
loop_
_audit_author_name
_audit_author_address
'Anna Makal'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H22 Fe N2 O3 S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C23.50 H23 Cl Fe N2 O3 S'
_chemical_formula_weight         504.80
_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'
Cl Cl 0.1484 0.1585 '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                   13.9949(10)
_cell_length_b                   11.5388(5)
_cell_length_c                   15.5543(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.060(7)
_cell_angle_gamma                90
_cell_volume                     2413.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.6630
_cell_measurement_theta_min      2.2110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.5468
_exptl_crystal_size_mid          0.1944
_exptl_crystal_size_min          0.0275
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00   66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4145  -57.0000   90.0000 136

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4145  -99.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00  126.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4145   77.0000  120.0000 147

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4145   57.0000 -120.0000 137

#__ type_ start__ end____ width___ exp.time_
  5 omega  -26.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4145   37.0000   30.0000 142

#__ type_ start__ end____ width___ exp.time_
  6 omega -125.00  -55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6645  178.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega  -68.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6645   57.0000 -120.0000 137

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6645  -99.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.4145 -178.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.6645  -99.0000 -120.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4252
_reflns_number_total             5320
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.096
_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)+(0.0666P)²+4.6726P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1584
_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, All O(H) groups
2. Restrained distances
 C31-Cl1
 1.6 with sigma of 0.02
 O3-H3
 0.82 with sigma of 0.02
 N2-H2A = N1-H1
 0.88 with sigma of 0.02
 C31-Cl2
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl2A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C31A \\sim C31: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl1A \\sim Cl1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C31A) = Uanis(C31)
4. Rigid body (RIGU) restrains
 C31, Cl1, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2A, C31A, Cl1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, C31, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C31, Cl1, Cl2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C31A, Cl1A, Cl2A}
6. Others
 Fixed Sof: C31(0.25) H31A(0.25) H31B(0.25) Cl1(0.25) Cl2(0.25) C31A(0.25)
 H31C(0.25) H31D(0.25) Cl1A(0.25) Cl2A(0.25)
7.a Ternary CH refined with riding coordinates:
 C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C31(H31A,H31B), C31A(H31C,H31D)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C21(H21), C22(H22), C23(H23)
7.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3296(3) 0.8385(3) 0.0899(2) 0.0183(7) Uani 1 1 d . . . . .
C4 C 0.3645(2) 0.6852(3) 0.2024(2) 0.0157(7) Uani 1 1 d . . . . .
C3 C 0.4216(3) 0.7583(3) 0.2635(2) 0.0154(7) Uani 1 1 d . . . . .
C2 C 0.4046(3) 0.8876(3) 0.2460(2) 0.0148(7) Uani 1 1 d . . . . .
H2 H 0.4657 0.9301 0.2798 0.018 Uiso 1 1 calc R U . . .
C5 C 0.3510(2) 0.5596(3) 0.2098(2) 0.0164(7) Uani 1 1 d . . . . .
C6 C 0.3233(3) 0.4801(3) 0.1351(3) 0.0196(7) Uani 1 1 d . . . . .
H6 H 0.3164 0.4984 0.0741 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3083(3) 0.3695(3) 0.1697(3) 0.0241(8) Uani 1 1 d . . . . .
H7 H 0.2898 0.3007 0.1357 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3256(3) 0.3796(3) 0.2637(3) 0.0234(8) Uani 1 1 d . . . . .
H8 H 0.3208 0.3183 0.3032 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3512(3) 0.4964(3) 0.2892(2) 0.0197(7) Uani 1 1 d . . . . .
H9 H 0.3659 0.5270 0.3481 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1119(3) 0.6221(3) 0.1856(3) 0.0294(9) Uani 1 1 d . . . . .
H10 H 0.1255 0.7029 0.1872 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0881(3) 0.5520(4) 0.1086(3) 0.0303(9) Uani 1 1 d . . . . .
H11 H 0.0834 0.5769 0.0493 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0722(3) 0.4374(4) 0.1351(3) 0.0306(9) Uani 1 1 d . . . . .
H12 H 0.0547 0.3723 0.0967 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0870(3) 0.4373(4) 0.2287(3) 0.0310(9) Uani 1 1 d . . . . .
H13 H 0.0812 0.3721 0.2642 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1122(3) 0.5518(4) 0.2604(3) 0.0306(9) Uani 1 1 d . . . . .
H14 H 0.1267 0.5767 0.3209 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4924(3) 0.7196(3) 0.3476(2) 0.0177(7) Uani 1 1 d . . . . .
C16 C 0.5582(3) 0.7663(3) 0.5014(2) 0.0255(8) Uani 1 1 d . . . . .
H16A H 0.6299 0.7625 0.5051 0.031 Uiso 1 1 calc R U . . .
H16B H 0.5367 0.6894 0.5172 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5395(3) 0.8576(3) 0.5637(3) 0.0297(9) Uani 1 1 d . . . . .
H17A H 0.4677 0.8677 0.5535 0.045 Uiso 1 1 calc R U . . .
H17B H 0.5691 0.9310 0.5525 0.045 Uiso 1 1 calc R U . . .
H17C H 0.5694 0.8335 0.6258 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3155(3) 0.9350(3) 0.2745(2) 0.0167(7) Uani 1 1 d . . . . .
C19 C 0.2781(3) 0.8737(3) 0.3353(2) 0.0184(7) Uani 1 1 d . . . . .
H19 H 0.3053 0.8001 0.3561 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2014(3) 0.9195(3) 0.3658(2) 0.0219(8) Uani 1 1 d . . . . .
C21 C 0.1608(3) 1.0265(3) 0.3354(3) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.1089 1.0583 0.3566 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1970(3) 1.0869(3) 0.2734(3) 0.0295(9) Uani 1 1 d . . . . .
H22 H 0.1687 1.1597 0.2517 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2738(3) 1.0422(3) 0.2428(3) 0.0241(8) Uani 1 1 d . . . . .
H23 H 0.2980 1.0843 0.2007 0.029 Uiso 1 1 calc R U . . .
Fe1 Fe 0.21387(4) 0.48999(4) 0.19846(3) 0.01718(15) Uani 1 1 d . . . . .
N2 N 0.3080(2) 0.7339(2) 0.12176(19) 0.0181(6) Uani 1 1 d D . . . .
H2A H 0.260(2) 0.693(3) 0.087(2) 0.022 Uiso 1 1 d D U . . .
N1 N 0.3911(2) 0.9050(2) 0.1501(2) 0.0186(6) Uani 1 1 d D . . . .
H1 H 0.414(3) 0.970(2) 0.135(3) 0.022 Uiso 1 1 d D U . . .
O1 O 0.50080(18) 0.7997(2) 0.41180(16) 0.0198(5) Uani 1 1 d . . . . .
O2 O 0.53823(19) 0.6293(2) 0.35948(18) 0.0250(6) Uani 1 1 d . . . . .
O3 O 0.1645(2) 0.8604(2) 0.42626(19) 0.0285(6) Uani 1 1 d D . . . .
H3 H 0.190(3) 0.797(2) 0.430(3) 0.043 Uiso 1 1 d D U . . .
S1 S 0.28236(8) 0.87831(8) -0.01805(6) 0.0256(2) Uani 1 1 d . . . . .
C31 C 0.0958(11) 0.3674(14) 0.5033(14) 0.038(3) Uani 0.25 1 d D U P A -1
H31A H 0.1392 0.3752 0.5652 0.046 Uiso 0.25 1 calc R U P A -1
H31B H 0.0977 0.4429 0.4737 0.046 Uiso 0.25 1 calc R U P A -1
Cl1 Cl -0.0143(4) 0.3520(4) 0.5108(4) 0.0492(13) Uani 0.25 1 d D U P A -1
Cl2 Cl 0.1524(7) 0.2692(9) 0.4507(8) 0.0383(16) Uani 0.25 1 d D U P A -1
C31A C 0.0543(16) 0.3509(13) 0.5117(13) 0.038(3) Uani 0.25 1 d D U P B -2
H31C H -0.0021 0.2977 0.5084 0.046 Uiso 0.25 1 calc R U P B -2
H31D H 0.0876 0.3663 0.5756 0.046 Uiso 0.25 1 calc R U P B -2
Cl1A Cl 0.0151(13) 0.4639(11) 0.4654(10) 0.180(6) Uani 0.25 1 d D U P B -2
Cl2A Cl 0.1349(11) 0.2876(13) 0.4644(10) 0.076(4) Uani 0.25 1 d D U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.370(4) . ?
C1 N1 1.327(5) . ?
C1 S1 1.689(4) . ?
C4 C3 1.354(5) . ?
C4 C5 1.470(4) . ?
C4 N2 1.402(4) . ?
C3 C2 1.523(4) . ?
C3 C15 1.475(5) . ?
C2 H2 1.0000 . ?
C2 C18 1.535(5) . ?
C2 N1 1.466(4) . ?
C5 C6 1.447(5) . ?
C5 C9 1.433(5) . ?
C5 Fe1 2.042(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.423(5) . ?
C6 Fe1 2.041(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(5) . ?
C7 Fe1 2.050(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(5) . ?
C8 Fe1 2.054(4) . ?
C9 H9 0.9500 . ?
C9 Fe1 2.047(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(6) . ?
C10 C14 1.418(6) . ?
C10 Fe1 2.060(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(6) . ?
C11 Fe1 2.050(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(6) . ?
C12 Fe1 2.046(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.420(6) . ?
C13 Fe1 2.050(4) . ?
C14 H14 0.9500 . ?
C14 Fe1 2.054(4) . ?
C15 O1 1.342(4) . ?
C15 O2 1.211(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(5) . ?
C16 O1 1.455(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.393(5) . ?
C18 C23 1.398(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(5) . ?
C20 C21 1.387(5) . ?
C20 O3 1.372(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 H23 0.9500 . ?
N2 H2A 0.876(18) . ?
N1 H1 0.876(19) . ?
O3 H3 0.806(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 Cl1 1.588(12) . ?
C31 Cl2 1.714(12) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A Cl1A 1.517(16) . ?
C31A Cl2A 1.676(16) . ?

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 C1 S1 122.3(3) . . ?
N1 C1 N2 114.8(3) . . ?
N1 C1 S1 122.9(3) . . ?
C3 C4 C5 128.6(3) . . ?
C3 C4 N2 117.1(3) . . ?
N2 C4 C5 114.3(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C15 123.7(3) . . ?
C15 C3 C2 119.2(3) . . ?
C3 C2 H2 108.6 . . ?
C3 C2 C18 113.4(3) . . ?
C18 C2 H2 108.6 . . ?
N1 C2 C3 106.6(3) . . ?
N1 C2 H2 108.6 . . ?
N1 C2 C18 111.0(3) . . ?
C4 C5 Fe1 121.3(2) . . ?
C6 C5 C4 125.0(3) . . ?
C6 C5 Fe1 69.21(19) . . ?
C9 C5 C4 126.8(3) . . ?
C9 C5 C6 107.8(3) . . ?
C9 C5 Fe1 69.70(19) . . ?
C5 C6 H6 126.3 . . ?
C5 C6 Fe1 69.28(19) . . ?
C7 C6 C5 107.4(3) . . ?
C7 C6 H6 126.3 . . ?
C7 C6 Fe1 70.0(2) . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 H7 125.8 . . ?
C6 C7 Fe1 69.29(19) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 H7 125.8 . . ?
C8 C7 Fe1 69.9(2) . . ?
Fe1 C7 H7 126.6 . . ?
C7 C8 H8 125.6 . . ?
C7 C8 C9 108.8(3) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 H8 125.6 . . ?
C9 C8 Fe1 69.4(2) . . ?
Fe1 C8 H8 126.9 . . ?
C5 C9 H9 126.2 . . ?
C5 C9 Fe1 69.3(2) . . ?
C8 C9 C5 107.6(3) . . ?
C8 C9 H9 126.2 . . ?
C8 C9 Fe1 70.0(2) . . ?
Fe1 C9 H9 126.1 . . ?
C11 C10 H10 125.8 . . ?
C11 C10 C14 108.4(4) . . ?
C11 C10 Fe1 69.6(2) . . ?
C14 C10 H10 125.8 . . ?
C14 C10 Fe1 69.6(2) . . ?
Fe1 C10 H10 126.5 . . ?
C10 C11 H11 126.1 . . ?
C10 C11 C12 107.9(4) . . ?
C10 C11 Fe1 70.3(2) . . ?
C12 C11 H11 126.1 . . ?
C12 C11 Fe1 69.6(2) . . ?
Fe1 C11 H11 125.6 . . ?
C11 C12 H12 126.0 . . ?
C11 C12 Fe1 69.8(2) . . ?
C13 C12 C11 108.1(4) . . ?
C13 C12 H12 126.0 . . ?
C13 C12 Fe1 70.0(2) . . ?
Fe1 C12 H12 125.8 . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 Fe1 69.7(2) . . ?
C14 C13 H13 126.0 . . ?
C14 C13 Fe1 69.9(2) . . ?
Fe1 C13 H13 126.0 . . ?
C10 C14 C13 107.7(4) . . ?
C10 C14 H14 126.2 . . ?
C10 C14 Fe1 70.1(2) . . ?
C13 C14 H14 126.2 . . ?
C13 C14 Fe1 69.6(2) . . ?
Fe1 C14 H14 125.7 . . ?
O1 C15 C3 110.5(3) . . ?
O2 C15 C3 126.4(3) . . ?
O2 C15 O1 123.0(3) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
O1 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
O1 C16 C17 106.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C2 120.1(3) . . ?
C19 C18 C23 119.4(3) . . ?
C23 C18 C2 120.4(3) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.2(3) . . ?
O3 C20 C19 121.1(3) . . ?
O3 C20 C21 118.7(3) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C5 Fe1 C7 68.82(13) . . ?
C5 Fe1 C8 68.45(14) . . ?
C5 Fe1 C9 41.02(14) . . ?
C5 Fe1 C10 109.04(14) . . ?
C5 Fe1 C11 122.05(15) . . ?
C5 Fe1 C12 156.96(16) . . ?
C5 Fe1 C13 161.63(16) . . ?
C5 Fe1 C14 125.38(15) . . ?
C6 Fe1 C5 41.51(13) . . ?
C6 Fe1 C7 40.71(14) . . ?
C6 Fe1 C8 68.52(15) . . ?
C6 Fe1 C9 69.39(15) . . ?
C6 Fe1 C10 125.91(15) . . ?
C6 Fe1 C11 107.92(15) . . ?
C6 Fe1 C12 120.50(16) . . ?
C6 Fe1 C13 155.13(16) . . ?
C6 Fe1 C14 162.86(15) . . ?
C7 Fe1 C8 40.44(15) . . ?
C7 Fe1 C10 162.08(17) . . ?
C7 Fe1 C13 120.00(15) . . ?
C7 Fe1 C14 155.39(16) . . ?
C8 Fe1 C10 156.80(17) . . ?
C9 Fe1 C7 68.64(15) . . ?
C9 Fe1 C8 40.60(14) . . ?
C9 Fe1 C10 122.22(15) . . ?
C9 Fe1 C11 157.32(16) . . ?
C9 Fe1 C13 124.04(16) . . ?
C9 Fe1 C14 107.70(15) . . ?
C11 Fe1 C7 124.87(17) . . ?
C11 Fe1 C8 161.07(17) . . ?
C11 Fe1 C10 40.04(17) . . ?
C11 Fe1 C13 68.01(16) . . ?
C11 Fe1 C14 67.87(16) . . ?
C12 Fe1 C7 106.92(16) . . ?
C12 Fe1 C8 123.87(16) . . ?
C12 Fe1 C9 160.44(16) . . ?
C12 Fe1 C10 67.67(16) . . ?
C12 Fe1 C11 40.60(17) . . ?
C12 Fe1 C13 40.34(17) . . ?
C12 Fe1 C14 67.93(16) . . ?
C13 Fe1 C8 106.94(15) . . ?
C13 Fe1 C10 67.76(16) . . ?
C13 Fe1 C14 40.47(17) . . ?
C14 Fe1 C8 120.97(16) . . ?
C14 Fe1 C10 40.33(16) . . ?
C1 N2 C4 123.4(3) . . ?
C1 N2 H2A 118(3) . . ?
C4 N2 H2A 118(3) . . ?
C1 N1 C2 121.0(3) . . ?
C1 N1 H1 121(3) . . ?
C2 N1 H1 116(3) . . ?
C15 O1 C16 116.2(3) . . ?
C20 O3 H3 105(3) . . ?
H31A C31 H31B 106.5 . . ?
Cl1 C31 H31A 106.5 . . ?
Cl1 C31 H31B 106.5 . . ?
Cl1 C31 Cl2 123.2(10) . . ?
Cl2 C31 H31A 106.5 . . ?
Cl2 C31 H31B 106.5 . . ?
H31C C31A H31D 108.0 . . ?
Cl1A C31A H31C 109.3 . . ?
Cl1A C31A H31D 109.3 . . ?
Cl1A C31A Cl2A 111.4(12) . . ?
Cl2A C31A H31C 109.3 . . ?
Cl2A C31A H31D 109.3 . . ?

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
N1 H1 O2 0.876(19) 1.95(2) 2.790(4) 160(4) 2_655
O3 H3 S1 0.806(19) 2.42(2) 3.204(3) 165(5) 4_576

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
C4 C3 C2 C18 81.2(4) . . . . ?
C4 C3 C2 N1 -41.2(4) . . . . ?
C4 C3 C15 O1 -149.3(3) . . . . ?
C4 C3 C15 O2 31.0(5) . . . . ?
C4 C5 C6 C7 -174.2(3) . . . . ?
C4 C5 C6 Fe1 -114.4(3) . . . . ?
C4 C5 C9 C8 174.2(3) . . . . ?
C4 C5 C9 Fe1 114.5(3) . . . . ?
C3 C4 C5 C6 -154.1(4) . . . . ?
C3 C4 C5 C9 33.6(6) . . . . ?
C3 C4 C5 Fe1 120.6(3) . . . . ?
C3 C4 N2 C1 21.2(5) . . . . ?
C3 C2 C18 C19 19.6(4) . . . . ?
C3 C2 C18 C23 -163.3(3) . . . . ?
C3 C2 N1 C1 48.1(4) . . . . ?
C3 C15 O1 C16 172.2(3) . . . . ?
C2 C3 C15 O1 25.8(4) . . . . ?
C2 C3 C15 O2 -153.9(3) . . . . ?
C2 C18 C19 C20 175.9(3) . . . . ?
C2 C18 C23 C22 -176.2(3) . . . . ?
C5 C4 C3 C2 -167.2(3) . . . . ?
C5 C4 C3 C15 8.0(5) . . . . ?
C5 C4 N2 C1 -160.3(3) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C5 C6 C7 Fe1 59.4(2) . . . . ?
C6 C5 C9 C8 0.8(4) . . . . ?
C6 C5 C9 Fe1 -58.9(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C6 C7 C8 Fe1 58.8(3) . . . . ?
C7 C8 C9 C5 -0.7(4) . . . . ?
C7 C8 C9 Fe1 58.7(3) . . . . ?
C9 C5 C6 C7 -0.7(4) . . . . ?
C9 C5 C6 Fe1 59.2(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C11 C12 Fe1 -60.2(3) . . . . ?
C11 C10 C14 C13 -0.7(4) . . . . ?
C11 C10 C14 Fe1 59.0(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 Fe1 -59.7(3) . . . . ?
C12 C13 C14 C10 0.5(4) . . . . ?
C12 C13 C14 Fe1 -59.5(3) . . . . ?
C14 C10 C11 C12 0.7(4) . . . . ?
C14 C10 C11 Fe1 -59.0(3) . . . . ?
C15 C3 C2 C18 -94.2(4) . . . . ?
C15 C3 C2 N1 143.4(3) . . . . ?
C17 C16 O1 C15 -168.4(3) . . . . ?
C18 C2 N1 C1 -75.8(4) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C18 C19 C20 O3 -179.4(3) . . . . ?
C19 C18 C23 C22 0.9(6) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C20 C21 C22 C23 -1.0(6) . . . . ?
C21 C22 C23 C18 0.2(6) . . . . ?
C23 C18 C19 C20 -1.2(5) . . . . ?
Fe1 C5 C6 C7 -59.9(2) . . . . ?
Fe1 C5 C9 C8 59.7(2) . . . . ?
Fe1 C6 C7 C8 -59.2(3) . . . . ?
Fe1 C7 C8 C9 -58.5(3) . . . . ?
Fe1 C8 C9 C5 -59.3(2) . . . . ?
Fe1 C10 C11 C12 59.7(3) . . . . ?
Fe1 C10 C14 C13 -59.7(3) . . . . ?
Fe1 C11 C12 C13 59.8(3) . . . . ?
Fe1 C12 C13 C14 59.6(3) . . . . ?
Fe1 C13 C14 C10 60.0(3) . . . . ?
N2 C1 N1 C2 -21.2(5) . . . . ?
N2 C4 C3 C2 10.9(4) . . . . ?
N2 C4 C3 C15 -173.9(3) . . . . ?
N2 C4 C5 C6 27.7(5) . . . . ?
N2 C4 C5 C9 -144.6(3) . . . . ?
N2 C4 C5 Fe1 -57.6(4) . . . . ?
N1 C1 N2 C4 -16.7(5) . . . . ?
N1 C2 C18 C19 139.5(3) . . . . ?
N1 C2 C18 C23 -43.4(4) . . . . ?
O2 C15 O1 C16 -8.1(5) . . . . ?
O3 C20 C21 C22 -179.5(4) . . . . ?
S1 C1 N2 C4 162.5(3) . . . . ?
S1 C1 N1 C2 159.6(3) . . . . ?


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

data_2016_03_09_sp_dp117_n
_database_code_depnum_ccdc_archive 'CCDC 2010958'
loop_
_audit_author_name
_audit_author_address
'Sylwia Pawledzio'
;University of Warsaw, Chemistry Department
Poland
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2018-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 Fe N2 O2 S'
_chemical_formula_sum            'C18 H20 Fe N2 O2 S'
_chemical_formula_weight         384.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H20 N2 O2 S Fe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   18.7579(2)
_cell_length_b                   7.28947(8)
_cell_length_c                   24.6904(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4762(11)
_cell_angle_gamma                90
_cell_volume                     3347.36(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.2500
_cell_measurement_theta_min      3.6030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.498
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1389
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.0356
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.354
_diffrn_reflns_theta_min         3.611
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   92.00   1.0000    3.9350
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 134

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   51.00   1.0000    3.9350
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega -151.00  -80.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      -55.2002  -94.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   37.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      -55.2002   30.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega -151.00  -80.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      -55.2002  -94.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega  -96.00   -2.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      -55.2002  125.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega -151.00  -80.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      -55.2002  -94.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  146.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -       55.2002  125.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00  116.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004 -111.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00   93.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004  -25.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00   93.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004  -25.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega  100.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004  111.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega  100.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004  111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   63.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004   37.0000  -90.0000 115

#__ type_ start__ end____ width___ exp.time_
 15 omega   20.00   92.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004  -37.0000  134.0000 72

#__ type_ start__ end____ width___ exp.time_
 16 omega   63.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004   37.0000    0.0000 115

#__ type_ start__ end____ width___ exp.time_
 17 omega -101.00  -35.00   1.0000    3.9350
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 18 omega    1.00   51.00   1.0000    3.9350
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega -150.00   48.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      -55.2002  -15.0000 -150.0000 198

#__ type_ start__ end____ width___ exp.time_
 20 omega   10.00   36.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -       55.2002   85.0000 -141.4200 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   11.00   45.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -       55.2002   82.0000  150.8976 34

#__ type_ start__ end____ width___ exp.time_
 22 omega   11.00   40.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -       55.2002   83.0000  -26.8208 29

#__ type_ start__ end____ width___ exp.time_
 23 omega   10.00   36.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -       55.2002   85.0000  -65.2487 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   11.00   45.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -       55.2002   82.0000   59.4212 34

#__ type_ start__ end____ width___ exp.time_
 25 omega   67.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004   77.0000 -180.0000 111

#__ type_ start__ end____ width___ exp.time_
 26 omega   19.00  104.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004  -50.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 27 omega   67.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004   63.0000   53.3625 111

#__ type_ start__ end____ width___ exp.time_
 28 omega   67.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004   63.0000  150.0000 111

#__ type_ start__ end____ width___ exp.time_
 29 omega  100.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004  111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 30 omega   19.00  110.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004 -111.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 31 omega   67.00  178.00   1.0000   15.7350
omega____ theta____ kappa____ phi______ frames
    -      110.4004   77.0000   90.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0367409000
_diffrn_orient_matrix_UB_12      0.0841623000
_diffrn_orient_matrix_UB_13      -0.0537740000
_diffrn_orient_matrix_UB_21      -0.0653215000
_diffrn_orient_matrix_UB_22      0.0534234000
_diffrn_orient_matrix_UB_23      0.0284955000
_diffrn_orient_matrix_UB_31      0.0352891000
_diffrn_orient_matrix_UB_32      0.1863275000
_diffrn_orient_matrix_UB_33      0.0160414000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3049
_reflns_number_total             3233
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.040
_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)+(0.0265P)²+4.5891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
 N2-H2
 0.88 with sigma of 0.02
 C18-H18A \\sim C18-H18E
 with sigma of 0.02
 C18-H18B \\sim C18-H18D
 with sigma of 0.02
 C18-H18C \\sim C18-H18F
 with sigma of 0.02
3. Others
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C2(H2A)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C10(H10), C14(H14), C7(H7), C11(H11), C9(H9), C12(H12),
 C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_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 0.12571(2) 0.92022(4) 0.18892(2) 0.01509(8) Uani 1 1 d . . . . .
S1 S 0.06335(2) 0.24731(6) 0.01283(2) 0.01742(10) Uani 1 1 d . . . . .
O2 O 0.24991(6) 1.01047(17) 0.06111(5) 0.0193(3) Uani 1 1 d . . . . .
O1 O 0.33053(6) 0.81842(16) 0.10611(5) 0.0195(3) Uani 1 1 d . . . . .
N1 N 0.09819(8) 0.59820(19) 0.03382(6) 0.0153(3) Uani 1 1 d D . . . .
N2 N 0.18653(7) 0.3874(2) 0.05903(6) 0.0149(3) Uani 1 1 d D . . . .
C4 C 0.23880(9) 0.5234(2) 0.07018(6) 0.0147(3) Uani 1 1 d . . . . .
C1 C 0.11730(9) 0.4224(2) 0.03679(6) 0.0143(3) Uani 1 1 d . . . . .
C5 C 0.10754(9) 0.7544(2) 0.12113(7) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.02621(9) 0.8033(2) 0.18227(7) 0.0203(4) Uani 1 1 d . . . . .
H8 H -0.0139 0.8473 0.1983 0.024 Uiso 1 1 calc R . . . .
C2 C 0.13756(8) 0.7436(2) 0.06722(6) 0.0135(3) Uani 1 1 d . . . . .
H2A H 0.1290 0.8635 0.0478 0.016 Uiso 1 1 calc R . . . .
C15 C 0.26607(9) 0.8581(2) 0.07863(6) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.21711(8) 0.6999(2) 0.07268(6) 0.0142(3) Uani 1 1 d . . . . .
C6 C 0.13004(9) 0.6489(2) 0.16920(7) 0.0169(3) Uani 1 1 d . . . . .
H6 H 0.1713 0.5723 0.1750 0.020 Uiso 1 1 calc R . . . .
C10 C 0.20313(10) 1.1120(2) 0.17943(7) 0.0225(4) Uani 1 1 d . . . . .
H10 H 0.2280 1.1274 0.1486 0.027 Uiso 1 1 calc R . . . .
C14 C 0.13834(11) 1.1971(3) 0.18718(10) 0.0355(5) Uani 1 1 d . . . . .
H14 H 0.1115 1.2783 0.1623 0.043 Uiso 1 1 calc R . . . .
C18 C 0.31388(9) 0.4498(3) 0.07521(8) 0.0189(4) Uani 1 1 d D . . . .
C17 C 0.45524(10) 0.8716(3) 0.12870(9) 0.0257(4) Uani 1 1 d . . . . .
C7 C 0.07961(10) 0.6791(2) 0.20676(7) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.0813 0.6257 0.2420 0.024 Uiso 1 1 calc R . . . .
C11 C 0.22537(11) 1.0002(3) 0.22482(8) 0.0311(5) Uani 1 1 d . . . . .
H11 H 0.2673 0.9257 0.2300 0.037 Uiso 1 1 calc R . . . .
C9 C 0.04355(9) 0.8499(2) 0.12955(7) 0.0168(3) Uani 1 1 d . . . . .
H9 H 0.0170 0.9307 0.1043 0.020 Uiso 1 1 calc R . . . .
C16 C 0.38430(9) 0.9634(2) 0.11188(8) 0.0198(4) Uani 1 1 d . . . . .
H16A H 0.3739 1.0529 0.1400 0.024 Uiso 1 1 calc R . . . .
H16B H 0.3847 1.0289 0.0768 0.024 Uiso 1 1 calc R . . . .
C12 C 0.17343(16) 1.0194(4) 0.26144(8) 0.0518(8) Uani 1 1 d . . . . .
H12 H 0.1744 0.9603 0.2958 0.062 Uiso 1 1 calc R . . . .
C13 C 0.12000(14) 1.1424(4) 0.23756(12) 0.0519(8) Uani 1 1 d . . . . .
H13 H 0.0788 1.1809 0.2532 0.062 Uiso 1 1 calc R . . . .
H2 H 0.2007(10) 0.278(2) 0.0587(8) 0.018(5) Uiso 1 1 d D . . . .
H1 H 0.0545(9) 0.624(3) 0.0201(8) 0.026(6) Uiso 1 1 d D . . . .
H17A H 0.4911(13) 0.962(3) 0.1327(9) 0.035(6) Uiso 1 1 d . . . . .
H17B H 0.4654(13) 0.781(4) 0.1005(10) 0.041(7) Uiso 1 1 d . . . . .
H17C H 0.4558(13) 0.811(4) 0.1643(10) 0.045(7) Uiso 1 1 d . . . . .
H18A H 0.3426(17) 0.521(5) 0.0526(15) 0.022(11) Uiso 0.65(5) 1 d D . P A 1
H18B H 0.3388(17) 0.468(5) 0.1114(12) 0.013(9) Uiso 0.65(5) 1 d D . P A 1
H18C H 0.3144(18) 0.326(4) 0.0659(17) 0.026(11) Uiso 0.65(5) 1 d D . P A 1
H18D H 0.321(4) 0.364(9) 0.105(2) 0.03(2) Uiso 0.35(5) 1 d D . P A 2
H18E H 0.353(3) 0.538(7) 0.085(3) 0.021(19) Uiso 0.35(5) 1 d D . P A 2
H18F H 0.323(3) 0.387(9) 0.0439(18) 0.012(17) Uiso 0.35(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C5 2.0569(16) . ?
Fe1 C8 2.0388(17) . ?
Fe1 C6 2.0411(17) . ?
Fe1 C10 2.0510(18) . ?
Fe1 C14 2.033(2) . ?
Fe1 C7 2.0324(18) . ?
Fe1 C11 2.0467(19) . ?
Fe1 C9 2.0491(16) . ?
Fe1 C12 2.028(2) . ?
Fe1 C13 2.027(2) . ?
S1 C1 1.6871(17) . ?
O2 C15 1.216(2) . ?
O1 C15 1.339(2) . ?
O1 C16 1.455(2) . ?
N1 C1 1.330(2) . ?
N1 C2 1.480(2) . ?
N1 H1 0.868(15) . ?
N2 C4 1.397(2) . ?
N2 C1 1.367(2) . ?
N2 H2 0.840(15) . ?
C4 C3 1.353(2) . ?
C4 C18 1.497(2) . ?
C5 C2 1.513(2) . ?
C5 C6 1.431(2) . ?
C5 C9 1.426(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.425(3) . ?
C8 C9 1.423(2) . ?
C2 H2A 1.0000 . ?
C2 C3 1.515(2) . ?
C15 C3 1.470(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.425(2) . ?
C10 H10 0.9500 . ?
C10 C14 1.399(3) . ?
C10 C11 1.405(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(4) . ?
C18 H18A 0.98(3) . ?
C18 H18B 0.96(3) . ?
C18 H18C 0.93(3) . ?
C18 H18D 0.96(3) . ?
C18 H18E 0.98(3) . ?
C18 H18F 0.93(3) . ?
C17 C16 1.499(3) . ?
C17 H17A 0.94(2) . ?
C17 H17B 1.00(3) . ?
C17 H17C 0.98(3) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.420(3) . ?
C9 H9 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.415(4) . ?
C13 H13 0.9500 . ?

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
C8 Fe1 C5 68.64(7) . . ?
C8 Fe1 C6 68.91(7) . . ?
C8 Fe1 C10 158.44(8) . . ?
C8 Fe1 C11 158.26(8) . . ?
C8 Fe1 C9 40.75(7) . . ?
C6 Fe1 C5 40.88(6) . . ?
C6 Fe1 C10 125.63(7) . . ?
C6 Fe1 C11 108.47(8) . . ?
C6 Fe1 C9 68.68(7) . . ?
C10 Fe1 C5 110.64(7) . . ?
C14 Fe1 C5 125.01(8) . . ?
C14 Fe1 C8 121.41(8) . . ?
C14 Fe1 C6 161.54(9) . . ?
C14 Fe1 C10 40.08(8) . . ?
C14 Fe1 C11 67.92(8) . . ?
C14 Fe1 C9 108.19(8) . . ?
C7 Fe1 C5 68.77(7) . . ?
C7 Fe1 C8 40.98(7) . . ?
C7 Fe1 C6 40.96(7) . . ?
C7 Fe1 C10 160.36(8) . . ?
C7 Fe1 C14 156.50(8) . . ?
C7 Fe1 C11 122.88(8) . . ?
C7 Fe1 C9 68.72(7) . . ?
C11 Fe1 C5 124.41(8) . . ?
C11 Fe1 C10 40.09(8) . . ?
C11 Fe1 C9 160.16(8) . . ?
C9 Fe1 C5 40.65(6) . . ?
C9 Fe1 C10 124.52(7) . . ?
C12 Fe1 C5 159.28(11) . . ?
C12 Fe1 C8 120.95(9) . . ?
C12 Fe1 C6 121.96(10) . . ?
C12 Fe1 C10 67.67(8) . . ?
C12 Fe1 C14 68.00(10) . . ?
C12 Fe1 C7 105.56(8) . . ?
C12 Fe1 C11 40.77(10) . . ?
C12 Fe1 C9 157.71(10) . . ?
C13 Fe1 C5 159.33(11) . . ?
C13 Fe1 C8 105.26(8) . . ?
C13 Fe1 C6 157.25(10) . . ?
C13 Fe1 C10 67.41(9) . . ?
C13 Fe1 C14 40.07(10) . . ?
C13 Fe1 C7 120.38(9) . . ?
C13 Fe1 C11 68.38(10) . . ?
C13 Fe1 C9 122.06(10) . . ?
C13 Fe1 C12 40.84(12) . . ?
C15 O1 C16 117.48(13) . . ?
C1 N1 C2 123.22(14) . . ?
C1 N1 H1 117.9(15) . . ?
C2 N1 H1 116.0(15) . . ?
C4 N2 H2 117.4(14) . . ?
C1 N2 C4 123.55(14) . . ?
C1 N2 H2 117.3(14) . . ?
N2 C4 C18 112.98(15) . . ?
C3 C4 N2 118.47(15) . . ?
C3 C4 C18 128.49(16) . . ?
N1 C1 S1 124.36(13) . . ?
N1 C1 N2 115.92(15) . . ?
N2 C1 S1 119.67(13) . . ?
C2 C5 Fe1 134.84(11) . . ?
C6 C5 Fe1 68.97(9) . . ?
C6 C5 C2 126.75(15) . . ?
C9 C5 Fe1 69.39(9) . . ?
C9 C5 C2 124.76(14) . . ?
C9 C5 C6 107.72(14) . . ?
Fe1 C8 H8 126.3 . . ?
C7 C8 Fe1 69.27(10) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 70.01(10) . . ?
C9 C8 H8 126.0 . . ?
C9 C8 C7 107.93(15) . . ?
N1 C2 C5 108.16(13) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 C3 108.27(13) . . ?
C5 C2 H2A 108.7 . . ?
C5 C2 C3 114.06(13) . . ?
C3 C2 H2A 108.7 . . ?
O2 C15 O1 123.00(15) . . ?
O2 C15 C3 123.89(15) . . ?
O1 C15 C3 113.10(14) . . ?
C4 C3 C2 119.63(15) . . ?
C4 C3 C15 124.26(15) . . ?
C15 C3 C2 116.07(14) . . ?
Fe1 C6 H6 126.2 . . ?
C5 C6 Fe1 70.15(9) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 Fe1 69.19(10) . . ?
C7 C6 C5 107.91(15) . . ?
C7 C6 H6 126.0 . . ?
Fe1 C10 H10 126.9 . . ?
C14 C10 Fe1 69.27(11) . . ?
C14 C10 H10 125.6 . . ?
C14 C10 C11 108.72(19) . . ?
C11 C10 Fe1 69.79(11) . . ?
C11 C10 H10 125.6 . . ?
Fe1 C14 H14 125.4 . . ?
C10 C14 Fe1 70.65(11) . . ?
C10 C14 H14 125.8 . . ?
C13 C14 Fe1 69.74(13) . . ?
C13 C14 C10 108.4(2) . . ?
C13 C14 H14 125.8 . . ?
C4 C18 H18A 110(2) . . ?
C4 C18 H18B 111.4(19) . . ?
C4 C18 H18C 112(2) . . ?
C4 C18 H18D 109(4) . . ?
C4 C18 H18E 117(4) . . ?
C4 C18 H18F 112(3) . . ?
H18A C18 H18B 103(3) . . ?
H18A C18 H18C 111(3) . . ?
H18B C18 H18C 110(3) . . ?
H18D C18 H18E 102(6) . . ?
H18D C18 H18F 107(5) . . ?
H18E C18 H18F 109(5) . . ?
C16 C17 H17A 108.3(15) . . ?
C16 C17 H17B 110.3(14) . . ?
C16 C17 H17C 110.7(14) . . ?
H17A C17 H17B 109.9(19) . . ?
H17A C17 H17C 107(2) . . ?
H17B C17 H17C 110(2) . . ?
Fe1 C7 H7 126.1 . . ?
C8 C7 Fe1 69.75(10) . . ?
C8 C7 C6 108.15(15) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 Fe1 69.85(10) . . ?
C6 C7 H7 125.9 . . ?
Fe1 C11 H11 126.1 . . ?
C10 C11 Fe1 70.12(10) . . ?
C10 C11 H11 126.5 . . ?
C10 C11 C12 107.1(2) . . ?
C12 C11 Fe1 68.91(12) . . ?
C12 C11 H11 126.5 . . ?
Fe1 C9 H9 126.5 . . ?
C5 C9 Fe1 69.97(9) . . ?
C5 C9 H9 125.9 . . ?
C8 C9 Fe1 69.24(10) . . ?
C8 C9 C5 108.29(15) . . ?
C8 C9 H9 125.9 . . ?
O1 C16 C17 106.39(14) . . ?
O1 C16 H16A 110.5 . . ?
O1 C16 H16B 110.5 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.6 . . ?
Fe1 C12 H12 125.6 . . ?
C11 C12 Fe1 70.31(11) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 Fe1 69.54(13) . . ?
C13 C12 C11 107.7(2) . . ?
C13 C12 H12 126.1 . . ?
Fe1 C13 H13 125.8 . . ?
C14 C13 Fe1 70.19(12) . . ?
C14 C13 C12 108.1(2) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 Fe1 69.62(13) . . ?
C12 C13 H13 126.0 . . ?

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
N2 H2 O2 0.840(15) 2.156(16) 2.9914(19) 173.1(19) 1_545
N1 H1 S1 0.868(15) 2.439(16) 3.2969(15) 170(2) 5_565

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 C5 C2 N1 -176.43(12) . . . . ?
Fe1 C5 C2 C3 63.1(2) . . . . ?
Fe1 C5 C6 C7 59.09(12) . . . . ?
Fe1 C5 C9 C8 -58.81(12) . . . . ?
Fe1 C8 C7 C6 -59.52(12) . . . . ?
Fe1 C8 C9 C5 59.26(12) . . . . ?
Fe1 C6 C7 C8 59.45(12) . . . . ?
Fe1 C10 C14 C13 59.77(14) . . . . ?
Fe1 C10 C11 C12 -59.25(14) . . . . ?
Fe1 C14 C13 C12 59.54(16) . . . . ?
Fe1 C11 C12 C13 -59.72(15) . . . . ?
Fe1 C12 C13 C14 -59.90(15) . . . . ?
O2 C15 C3 C4 151.13(17) . . . . ?
O2 C15 C3 C2 -26.7(2) . . . . ?
O1 C15 C3 C4 -29.7(2) . . . . ?
O1 C15 C3 C2 152.43(14) . . . . ?
N1 C2 C3 C4 -27.8(2) . . . . ?
N1 C2 C3 C15 150.16(14) . . . . ?
N2 C4 C3 C2 4.1(2) . . . . ?
N2 C4 C3 C15 -173.71(14) . . . . ?
C4 N2 C1 S1 167.26(12) . . . . ?
C4 N2 C1 N1 -10.2(2) . . . . ?
C1 N1 C2 C5 -87.06(18) . . . . ?
C1 N1 C2 C3 37.0(2) . . . . ?
C1 N2 C4 C3 17.6(2) . . . . ?
C1 N2 C4 C18 -159.56(15) . . . . ?
C5 C2 C3 C4 92.64(18) . . . . ?
C5 C2 C3 C15 -89.39(17) . . . . ?
C5 C6 C7 Fe1 -59.70(11) . . . . ?
C5 C6 C7 C8 -0.24(19) . . . . ?
C2 N1 C1 S1 163.11(12) . . . . ?
C2 N1 C1 N2 -19.6(2) . . . . ?
C2 C5 C6 Fe1 130.97(16) . . . . ?
C2 C5 C6 C7 -169.93(15) . . . . ?
C2 C5 C9 Fe1 -130.99(16) . . . . ?
C2 C5 C9 C8 170.20(15) . . . . ?
C15 O1 C16 C17 -163.79(15) . . . . ?
C6 C5 C2 N1 87.21(19) . . . . ?
C6 C5 C2 C3 -33.3(2) . . . . ?
C6 C5 C9 Fe1 58.49(11) . . . . ?
C6 C5 C9 C8 -0.32(19) . . . . ?
C10 C14 C13 Fe1 -60.34(14) . . . . ?
C10 C14 C13 C12 -0.8(2) . . . . ?
C10 C11 C12 Fe1 60.02(13) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C14 C10 C11 Fe1 58.46(13) . . . . ?
C14 C10 C11 C12 -0.8(2) . . . . ?
C18 C4 C3 C2 -179.20(16) . . . . ?
C18 C4 C3 C15 3.0(3) . . . . ?
C7 C8 C9 Fe1 -59.09(12) . . . . ?
C7 C8 C9 C5 0.17(19) . . . . ?
C11 C10 C14 Fe1 -58.78(13) . . . . ?
C11 C10 C14 C13 1.0(2) . . . . ?
C11 C12 C13 Fe1 60.21(15) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C9 C5 C2 N1 -81.51(19) . . . . ?
C9 C5 C2 C3 157.98(15) . . . . ?
C9 C5 C6 Fe1 -58.75(11) . . . . ?
C9 C5 C6 C7 0.35(19) . . . . ?
C9 C8 C7 Fe1 59.56(12) . . . . ?
C9 C8 C7 C6 0.05(19) . . . . ?
C16 O1 C15 O2 -3.9(2) . . . . ?
C16 O1 C15 C3 176.96(14) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 0 15 0.0104 1.8426 -0.0223 15.3893 -0.8971 0.3170 0.3077
-2 0 -15 0.0228 -2.0442 -0.1772 -15.3018 0.8830 -0.3120 -0.3506
0 5 5 0.0667 -0.3904 4.5240 4.7167 0.1415 0.4016 0.9048
-12 -1 2 0.0374 -12.1042 -0.5139 2.0571 0.2909 0.8218 -0.4899
3 -4 -5 0.0525 3.3180 -4.3444 -5.1577 -0.2102 -0.5958 -0.7751
12 1 -2 0.0346 12.0337 0.7189 -1.8321 -0.2831 -0.7999 0.5292
3 4 -10 0.0581 3.0000 4.0000 -9.9999 0.7642 -0.2672 0.6908
-4 -4 6 0.0600 -4.0000 -4.0000 5.9998 -0.5123 0.2186 -0.7902

_olex2_date_sample_data_collection 1457518857.48
_olex2_submission_special_instructions 'No special instructions were received'
