# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_yg_ls6_100k
_database_code_depnum_ccdc_archive 'CCDC 2299643'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_yg_ls6_100k         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A data cut-off of 0.95A was imposed during integration 
beyond which the crystal diffracted poorly.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Fe N7, 6(C H Cl3), Cl O4 [+ solvent]'
_chemical_formula_sum            'C32 H26 Cl19 Fe N7 O4'
_chemical_formula_weight         1302.00

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.839(3)
_cell_length_b                   16.9029(16)
_cell_length_c                   26.852(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.764(10)
_cell_angle_gamma                90
_cell_volume                     11724(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1878
_cell_measurement_theta_min      2.9220
_cell_measurement_theta_max      20.0880

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             5184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.30472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'120 images, ΔΦ 1.5° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7468
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.871
_diffrn_reflns_theta_max         21.977
_diffrn_reflns_theta_full        21.977
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7468
_reflns_number_gt                3857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;

_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7468
_refine_ls_number_parameters     652
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.2262
_refine_ls_R_factor_gt           0.1439
_refine_ls_wR_factor_ref         0.3487
_refine_ls_wR_factor_gt          0.3139
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_restrained_S_all      1.356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74464(9) 0.25013(14) 0.74805(8) 0.0350(6) Uani 1 1 d . U . . .
N2 N 0.6688(5) 0.2585(7) 0.7386(4) 0.039(3) Uani 1 1 d . U . . .
C3 C 0.6389(6) 0.3130(9) 0.7068(6) 0.037(4) Uani 1 1 d . U . . .
H3 H 0.654396 0.345762 0.686389 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5848(6) 0.3229(10) 0.7029(6) 0.036(4) Uani 1 1 d . U . . .
H4 H 0.565358 0.362543 0.680940 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5609(7) 0.2746(10) 0.7313(6) 0.043(4) Uani 1 1 d . U . . .
C6 C 0.5918(7) 0.2148(10) 0.7617(6) 0.046(5) Uani 1 1 d . U . . .
H6 H 0.576823 0.177596 0.779908 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6426(7) 0.2116(10) 0.7644(6) 0.045(5) Uani 1 1 d . U . . .
H7 H 0.662332 0.172419 0.786637 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5066(7) 0.2851(10) 0.7287(7) 0.049(5) Uani 1 1 d . U . . .
H8 H 0.486215 0.315218 0.700619 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4819(7) 0.2551(11) 0.7636(7) 0.050(5) Uani 1 1 d . U . . .
H9 H 0.503096 0.226582 0.792022 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4286(6) 0.2615(10) 0.7622(6) 0.040(4) Uani 1 1 d . U . . .
C11 C 0.3931(6) 0.3115(10) 0.7302(6) 0.041(4) Uani 1 1 d . U . . .
H11 H 0.404756 0.348692 0.709315 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3421(6) 0.3084(9) 0.7281(6) 0.036(4) Uani 1 1 d . U . . .
H12 H 0.319144 0.342335 0.704230 0.043 Uiso 1 1 calc R U . . .
N13 N 0.3210(6) 0.2588(7) 0.7584(4) 0.046(4) Uani 1 1 d . U . . .
C14 C 0.3554(6) 0.2142(9) 0.7915(6) 0.037(4) Uani 1 1 d . U . . .
H14 H 0.343054 0.181497 0.814429 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4079(6) 0.2117(9) 0.7950(6) 0.038(4) Uani 1 1 d . U . . .
H15 H 0.430075 0.177185 0.819085 0.046 Uiso 1 1 calc R U . . .
N22 N 0.7338(5) 0.2525(8) 0.6712(5) 0.047(4) Uani 1 1 d . U . . .
C23 C 0.7045(6) 0.2000(10) 0.6391(6) 0.043(4) Uani 1 1 d . U . . .
H23 H 0.684718 0.163820 0.653065 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7009(7) 0.1947(11) 0.5866(6) 0.050(5) Uani 1 1 d . U . . .
H24 H 0.676673 0.159685 0.565083 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7332(7) 0.2414(11) 0.5658(6) 0.055(5) Uani 1 1 d . U . . .
C26 C 0.7618(7) 0.2996(10) 0.5979(6) 0.047(5) Uani 1 1 d . U . . .
H26 H 0.780128 0.337839 0.583847 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7641(6) 0.3028(10) 0.6504(6) 0.038(4) Uani 1 1 d . U . . .
H27 H 0.786538 0.339693 0.672196 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7325(7) 0.2324(10) 0.5108(6) 0.053(5) Uani 1 1 d . U . . .
H28 H 0.706190 0.200366 0.489280 0.064 Uiso 1 1 calc R U . . .
N32 N 0.7560(4) 0.2473(8) 0.8239(4) 0.031(3) Uani 1 1 d . U . . .
C33 C 0.7310(7) 0.3010(11) 0.8491(6) 0.052(5) Uani 1 1 d . U . . .
H33 H 0.711284 0.342438 0.829231 0.062 Uiso 1 1 calc R U . . .
C34 C 0.7334(6) 0.2970(11) 0.9008(6) 0.044(4) Uani 1 1 d . U . . .
H34 H 0.717258 0.336766 0.916003 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7590(6) 0.2363(10) 0.9304(6) 0.041(4) Uani 1 1 d . U . . .
C36 C 0.7861(6) 0.1852(10) 0.9080(6) 0.040(4) Uani 1 1 d . U . . .
H36 H 0.807425 0.145879 0.928587 0.048 Uiso 1 1 calc R U . . .
C37 C 0.7826(6) 0.1903(10) 0.8552(6) 0.041(4) Uani 1 1 d . U . . .
H37 H 0.799871 0.151432 0.840572 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7620(6) 0.2280(9) 0.9867(6) 0.041(4) Uani 1 1 d . U . . .
H38 H 0.783458 0.186874 1.004954 0.049 Uiso 1 1 calc R U . . .
N41 N 0.7522(5) 0.3644(7) 0.7516(5) 0.041(4) Uani 1 1 d D U . . .
C42 C 0.7634(6) 0.4297(9) 0.7603(6) 0.037(4) Uani 1 1 d D U . . .
N43 N 0.7844(9) 0.500000 0.7727(9) 0.079(8) Uani 1 2 d DS TU P . .
N44 N 0.7375(5) 0.1363(7) 0.7457(5) 0.045(4) Uani 1 1 d D U . . .
C45 C 0.7292(7) 0.0690(10) 0.7448(7) 0.064(5) Uani 1 1 d D U . . .
N46 N 0.7049(10) 0.000000 0.7354(11) 0.091(7) Uani 1 2 d DS TU P . .
Cl51 Cl 0.8279(3) 0.500000 0.5373(3) 0.072(2) Uani 1 2 d S TU P . .
O52 O 0.7785(11) 0.500000 0.5418(11) 0.135(8) Uani 1 2 d S TU P . .
O53 O 0.8267(10) 0.500000 0.4808(9) 0.108(7) Uani 1 2 d S TU P . .
O54 O 0.8560(8) 0.4294(11) 0.5594(7) 0.131(6) Uani 1 1 d . U . . .
Cl55 Cl 0.6650(4) 0.500000 0.9808(3) 0.088(3) Uani 1 2 d DS TU P . .
O56 O 0.6228(8) 0.500000 0.9970(11) 0.236(13) Uani 1 2 d DS TU P . .
O57 O 0.6651(6) 0.5635(6) 0.9534(5) 0.146(7) Uani 1 1 d D U . . .
O58 O 0.7053(9) 0.500000 1.0213(8) 0.194(11) Uani 1 2 d DS TU P . .
C61 C 0.9395(9) 0.3058(16) 0.5694(8) 0.096(5) Uani 1 1 d . U . . .
H61 H 0.930796 0.363114 0.570763 0.115 Uiso 1 1 calc R U . . .
Cl62 Cl 0.8991(3) 0.2518(6) 0.5982(3) 0.168(4) Uani 1 1 d . U . . .
Cl63 Cl 0.9256(3) 0.2776(5) 0.5030(2) 0.122(3) Uani 1 1 d . U . . .
Cl64 Cl 1.0048(3) 0.2942(6) 0.6002(2) 0.135(3) Uani 1 1 d . U . . .
C65 C 1.0676(12) 0.1954(19) 0.9426(11) 0.137(6) Uani 1 1 d . U . . .
H65 H 1.082022 0.140867 0.942340 0.165 Uiso 1 1 calc R U . . .
Cl66 Cl 1.1025(4) 0.2659(7) 0.9111(4) 0.175(4) Uani 1 1 d . U . . .
Cl67 Cl 1.0794(4) 0.2293(7) 1.0045(3) 0.169(4) Uani 1 1 d . U . . .
Cl68 Cl 1.0044(3) 0.1982(7) 0.9064(3) 0.159(3) Uani 1 1 d . U . . .
C69 C 0.922(2) 0.500000 0.359(2) 0.098(7) Uani 0.601(10) 2 d DS TU P A 1
H69 H 0.959803 0.500000 0.375194 0.118 Uiso 0.601(10) 2 calc R U P A 1
Cl70 Cl 0.9084(9) 0.4133(6) 0.3193(6) 0.191(6) Uani 0.601(10) 1 d D U P A 1
Cl71 Cl 0.8945(5) 0.500000 0.4098(5) 0.088(3) Uani 0.601(10) 2 d DS TU P A 1
C69B C 0.941(2) 0.500000 0.387(2) 0.098(7) Uani 0.399(10) 2 d DS TU P A 2
H69B H 0.917912 0.500000 0.410130 0.118 Uiso 0.399(10) 2 calc R U P A 2
Cl7A Cl 0.9262(12) 0.4137(7) 0.3466(10) 0.191(6) Uani 0.399(10) 1 d D U P A 2
Cl7B Cl 1.0034(7) 0.500000 0.4256(8) 0.088(3) Uani 0.399(10) 2 d DS TU P A 2
C72 C 0.7066(13) 0.500000 0.4134(12) 0.084(7) Uani 1 2 d S TU P . .
H72 H 0.737755 0.500001 0.443967 0.101 Uiso 1 2 calc R U P . .
Cl73 Cl 0.6715(3) 0.4145(4) 0.4158(3) 0.117(3) Uani 1 1 d . U . . .
Cl74 Cl 0.7284(4) 0.500000 0.3561(4) 0.103(3) Uani 1 2 d S TU P . .
C75 C 0.9215(14) 0.500000 0.6817(14) 0.097(7) Uani 1 2 d S TU P . .
H75 H 0.906255 0.500000 0.643329 0.117 Uiso 1 2 calc R U P . .
Cl76 Cl 0.8685(4) 0.500000 0.7109(4) 0.114(3) Uani 1 2 d S TU P . .
Cl77 Cl 0.9573(3) 0.5849(5) 0.6973(3) 0.139(3) Uani 1 1 d . U . . .
C78 C 0.6094(16) 0.500000 0.8315(16) 0.080(8) Uani 0.775(16) 2 d DS TU P B 3
H78 H 0.635712 0.500000 0.865966 0.096 Uiso 0.775(16) 2 calc R U P B 3
Cl79 Cl 0.6541(7) 0.500000 0.7869(6) 0.094(5) Uani 0.775(16) 2 d DS TU P B 3
Cl80 Cl 0.5872(5) 0.4094(6) 0.8309(3) 0.137(5) Uani 0.775(16) 1 d D U P B 3
C78B C 0.584(3) 0.500000 0.758(2) 0.19(3) Uani 0.225(16) 2 d DS TU P B 4
H78B H 0.574115 0.499994 0.719462 0.234 Uiso 0.225(16) 2 calc R U P B 4
Cl9B Cl 0.538(2) 0.500000 0.801(2) 0.18(3) Uani 0.225(16) 2 d DS TU P B 4
Cl0B Cl 0.642(2) 0.483(6) 0.797(3) 0.20(3) Uani 0.225(16) 1 d D U P B 4
C81 C 1.1296(10) 0.500000 0.8778(15) 0.112(6) Uani 0.642(3) 2 d DS TU P C 5
H81 H 1.112005 0.500000 0.906166 0.134 Uiso 0.642(3) 2 calc R U P C 5
Cl82 Cl 1.0822(5) 0.500000 0.8161(5) 0.096(4) Uani 0.642(3) 2 d DS TU P C 5
Cl83 Cl 1.1696(4) 0.4137(4) 0.8826(4) 0.118(3) Uani 0.642(3) 1 d D U P C 5
C81B C 1.169(3) 0.500000 0.882(2) 0.112(6) Uani 0.121(3) 2 d DS TU P D 6
H81B H 1.204610 0.500000 0.904942 0.134 Uiso 0.121(3) 2 calc R U P D 6
Cl8B Cl 1.170(3) 0.500000 0.815(2) 0.096(4) Uani 0.121(3) 2 d DS TU P D 6
Cl8C Cl 1.135(3) 0.4135(5) 0.893(2) 0.118(3) Uani 0.121(3) 1 d D U P D 6
C81C C 1.195(2) 0.500000 0.9098(16) 0.112(6) Uani 0.236(3) 2 d DS TU P E 7
H81C H 1.230065 0.500000 0.934236 0.134 Uiso 0.236(3) 2 calc R U P E 7
Cl8D Cl 1.1989(15) 0.500000 0.8443(12) 0.096(4) Uani 0.236(3) 2 d DS TU P E 7
Cl8E Cl 1.1599(13) 0.4136(5) 0.9202(11) 0.118(3) Uani 0.236(3) 1 d D U P E 7
C84 C 0.9650(13) 0.000000 0.5924(12) 0.087(7) Uani 1 2 d S TU P . .
H84 H 0.926981 0.000000 0.574828 0.105 Uiso 1 2 calc R U P . .
Cl85 Cl 0.9887(5) 0.0849(7) 0.5730(3) 0.206(5) Uani 1 1 d . U . . .
Cl86 Cl 0.9703(4) 0.000000 0.6569(3) 0.103(3) Uani 1 2 d S TU P . .
C87 C 0.9595(16) 0.500000 0.9146(16) 0.129(8) Uani 1 2 d S TU P . .
H87 H 0.937052 0.500000 0.938811 0.154 Uiso 1 2 calc R U P . .
Cl88 Cl 0.9237(6) 0.500000 0.8529(5) 0.162(5) Uani 1 2 d S TU P . .
Cl89 Cl 1.0024(4) 0.4147(6) 0.9259(4) 0.186(4) Uani 1 1 d . U . . .
C90 C 0.6691(11) 0.500000 0.5732(10) 0.064(6) Uani 1 2 d S TU P . .
H90 H 0.701471 0.500001 0.561552 0.077 Uiso 1 2 calc R U P . .
Cl91 Cl 0.6352(3) 0.4147(4) 0.5493(3) 0.123(3) Uani 1 1 d . U . . .
Cl92 Cl 0.6877(4) 0.500000 0.6407(3) 0.098(3) Uani 1 2 d S TU P . .


_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 N44 1.933(13) . ?
Fe1 N41 1.941(13) . ?
Fe1 N32 1.976(11) . ?
Fe1 N2 1.986(14) . ?
Fe1 N13 1.999(15) 8 ?
Fe1 N22 2.004(12) . ?
N2 C3 1.360(18) . ?
N2 C7 1.37(2) . ?
C3 C4 1.44(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.42(2) . ?
C5 C8 1.45(2) . ?
C6 C7 1.35(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.42(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 C15 1.44(2) . ?
C11 C12 1.36(2) . ?
C11 H11 0.9500 . ?
C12 N13 1.391(19) . ?
C12 H12 0.9500 . ?
N13 C14 1.328(19) . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N22 C23 1.336(19) . ?
N22 C27 1.394(19) . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.40(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 C28 1.48(2) . ?
C26 C27 1.394(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C28 1.37(3) 7_656 ?
C28 H28 0.9500 . ?
N32 C37 1.348(19) . ?
N32 C33 1.41(2) . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 C38 1.50(2) . ?
C36 C37 1.399(19) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C38 1.32(3) 7_657 ?
C38 H38 0.9500 . ?
N41 C42 1.150(15) . ?
C42 N43 1.320(16) . ?
N44 C45 1.158(15) . ?
C45 N46 1.327(16) . ?
Cl51 O52 1.37(3) . ?
Cl51 O54 1.448(17) 6_565 ?
Cl51 O54 1.448(17) . ?
Cl51 O53 1.51(2) . ?
Cl55 O57 1.300(13) 6_565 ?
Cl55 O57 1.300(13) . ?
Cl55 O58 1.309(15) . ?
Cl55 O56 1.320(15) . ?
C61 Cl64 1.73(2) . ?
C61 Cl62 1.75(2) . ?
C61 Cl63 1.78(2) . ?
C61 H61 1.0000 . ?
C65 Cl67 1.71(3) . ?
C65 Cl68 1.71(3) . ?
C65 Cl66 1.85(3) . ?
C65 H65 1.0000 . ?
C69 Cl71 1.70(6) . ?
C69 Cl70 1.79(3) . ?
C69 Cl70 1.79(3) 6_565 ?
C69 H69 1.0000 . ?
C69B Cl7B 1.71(6) . ?
C69B Cl7A 1.80(3) . ?
C69B Cl7A 1.80(3) 6_565 ?
C69B H69B 1.0000 . ?
C72 Cl73 1.736(18) . ?
C72 Cl73 1.736(18) 6_565 ?
C72 Cl74 1.79(3) . ?
C72 H72 1.0000 . ?
C75 Cl77 1.71(2) 6_565 ?
C75 Cl77 1.71(2) . ?
C75 Cl76 1.80(4) . ?
C75 H75 1.0000 . ?
C78 Cl80 1.640(17) . ?
C78 Cl80 1.640(17) 6_565 ?
C78 Cl79 1.91(5) . ?
C78 H78 1.0000 . ?
C78B Cl0B 1.64(2) 6_565 ?
C78B Cl0B 1.64(2) . ?
C78B Cl9B 1.91(5) . ?
C78B H78B 1.0000 . ?
Cl0B Cl0B 0.6(2) 6_565 ?
C81 Cl82 1.79(2) . ?
C81 Cl83 1.795(19) 6_565 ?
C81 Cl83 1.795(19) . ?
C81 H81 1.0000 . ?
C81B Cl8B 1.79(2) . ?
C81B Cl8C 1.79(2) . ?
C81B Cl8C 1.79(2) 6_565 ?
C81B H81B 1.0000 . ?
C81C Cl8D 1.79(2) . ?
C81C Cl8E 1.79(2) . ?
C81C Cl8E 1.79(2) 6_565 ?
C81C H81C 1.0000 . ?
C84 Cl86 1.70(3) . ?
C84 Cl85 1.707(19) 6 ?
C84 Cl85 1.707(19) . ?
C84 H84 1.0000 . ?
C87 Cl88 1.67(4) . ?
C87 Cl89 1.82(3) 6_565 ?
C87 Cl89 1.82(3) . ?
C87 H87 1.0000 . ?
C90 Cl91 1.733(16) . ?
C90 Cl91 1.733(16) 6_565 ?
C90 Cl92 1.74(3) . ?
C90 H90 1.0000 . ?

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
N44 Fe1 N41 179.1(6) . . ?
N44 Fe1 N32 89.8(5) . . ?
N41 Fe1 N32 89.3(5) . . ?
N44 Fe1 N2 88.7(5) . . ?
N41 Fe1 N2 91.4(5) . . ?
N32 Fe1 N2 90.0(5) . . ?
N44 Fe1 N13 91.0(5) . 8 ?
N41 Fe1 N13 88.8(5) . 8 ?
N32 Fe1 N13 89.3(5) . 8 ?
N2 Fe1 N13 179.3(5) . 8 ?
N44 Fe1 N22 90.0(6) . . ?
N41 Fe1 N22 90.9(5) . . ?
N32 Fe1 N22 179.4(6) . . ?
N2 Fe1 N22 90.6(5) . . ?
N13 Fe1 N22 90.1(5) 8 . ?
C3 N2 C7 114.5(14) . . ?
C3 N2 Fe1 122.5(11) . . ?
C7 N2 Fe1 123.0(11) . . ?
N2 C3 C4 122.4(15) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 120.0(15) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 116.9(16) . . ?
C4 C5 C8 120.6(16) . . ?
C6 C5 C8 122.5(16) . . ?
C7 C6 C5 119.0(17) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 N2 127.0(16) . . ?
C6 C7 H7 116.5 . . ?
N2 C7 H7 116.5 . . ?
C9 C8 C5 125.6(17) . . ?
C9 C8 H8 117.2 . . ?
C5 C8 H8 117.2 . . ?
C8 C9 C10 128.0(17) . . ?
C8 C9 H9 116.0 . . ?
C10 C9 H9 116.0 . . ?
C11 C10 C9 125.5(15) . . ?
C11 C10 C15 115.0(15) . . ?
C9 C10 C15 119.5(15) . . ?
C12 C11 C10 121.4(16) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 N13 124.3(15) . . ?
C11 C12 H12 117.8 . . ?
N13 C12 H12 117.8 . . ?
C14 N13 C12 114.6(15) . . ?
C14 N13 Fe1 123.3(11) . 8_455 ?
C12 N13 Fe1 121.8(11) . 8_455 ?
N13 C14 C15 124.7(16) . . ?
N13 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C14 C15 C10 119.8(15) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C23 N22 C27 116.9(13) . . ?
C23 N22 Fe1 123.1(12) . . ?
C27 N22 Fe1 119.2(10) . . ?
N22 C23 C24 124.3(16) . . ?
N22 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C25 119.4(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 116.7(15) . . ?
C26 C25 C28 123.1(17) . . ?
C24 C25 C28 120.0(16) . . ?
C27 C26 C25 121.2(16) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N22 C27 C26 120.8(15) . . ?
N22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C28 C25 124(2) 7_656 . ?
C28 C28 H28 118.2 7_656 . ?
C25 C28 H28 118.2 . . ?
C37 N32 C33 113.6(13) . . ?
C37 N32 Fe1 124.6(10) . . ?
C33 N32 Fe1 121.3(10) . . ?
C34 C33 N32 123.9(16) . . ?
C34 C33 H33 118.1 . . ?
N32 C33 H33 118.1 . . ?
C35 C34 C33 120.2(16) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 117.6(15) . . ?
C34 C35 C38 122.6(15) . . ?
C36 C35 C38 119.6(15) . . ?
C35 C36 C37 120.5(16) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
N32 C37 C36 123.8(15) . . ?
N32 C37 H37 118.1 . . ?
C36 C37 H37 118.1 . . ?
C38 C38 C35 127(2) 7_657 . ?
C38 C38 H38 116.7 7_657 . ?
C35 C38 H38 116.7 . . ?
C42 N41 Fe1 169.1(14) . . ?
N41 C42 N43 170(2) . . ?
C42 N43 C42 129(2) . 6_565 ?
C45 N44 Fe1 174.4(15) . . ?
N44 C45 N46 162(2) . . ?
C45 N46 C45 123(3) . 6 ?
O52 Cl51 O54 111.9(11) . 6_565 ?
O52 Cl51 O54 111.9(11) . . ?
O54 Cl51 O54 110.9(17) 6_565 . ?
O52 Cl51 O53 109.3(16) . . ?
O54 Cl51 O53 106.2(9) 6_565 . ?
O54 Cl51 O53 106.2(9) . . ?
O57 Cl55 O57 111.2(7) 6_565 . ?
O57 Cl55 O58 110.0(4) 6_565 . ?
O57 Cl55 O58 110.0(4) . . ?
O57 Cl55 O56 108.6(5) 6_565 . ?
O57 Cl55 O56 108.6(4) . . ?
O58 Cl55 O56 108.4(7) . . ?
Cl64 C61 Cl62 113.4(14) . . ?
Cl64 C61 Cl63 111.0(12) . . ?
Cl62 C61 Cl63 108.4(14) . . ?
Cl64 C61 H61 108.0 . . ?
Cl62 C61 H61 108.0 . . ?
Cl63 C61 H61 108.0 . . ?
Cl67 C65 Cl68 115.8(18) . . ?
Cl67 C65 Cl66 104.3(17) . . ?
Cl68 C65 Cl66 105.6(17) . . ?
Cl67 C65 H65 110.3 . . ?
Cl68 C65 H65 110.3 . . ?
Cl66 C65 H65 110.3 . . ?
Cl71 C69 Cl70 115(2) . . ?
Cl71 C69 Cl70 115(2) . 6_565 ?
Cl70 C69 Cl70 110(3) . 6_565 ?
Cl71 C69 H69 105.6 . . ?
Cl70 C69 H69 105.6 . . ?
Cl70 C69 H69 105.6 6_565 . ?
Cl7B C69B Cl7A 113(2) . . ?
Cl7B C69B H69B 107.3 . . ?
Cl7A C69B H69B 107.3 . . ?
Cl7A C69B H69B 107.3 6_565 . ?
Cl73 C72 Cl73 112.7(18) . 6_565 ?
Cl73 C72 Cl74 109.9(12) . . ?
Cl73 C72 Cl74 109.9(12) 6_565 . ?
Cl73 C72 H72 108.1 . . ?
Cl73 C72 H72 108.1 6_565 . ?
Cl74 C72 H72 108.1 . . ?
Cl77 C75 Cl77 114(2) 6_565 . ?
Cl77 C75 Cl76 110.5(13) 6_565 . ?
Cl77 C75 Cl76 110.5(13) . . ?
Cl77 C75 H75 107.3 6_565 . ?
Cl77 C75 H75 107.3 . . ?
Cl76 C75 H75 107.3 . . ?
Cl80 C78 Cl79 106.3(15) . . ?
Cl80 C78 Cl79 106.3(15) 6_565 . ?
Cl80 C78 H78 99.9 . . ?
Cl80 C78 H78 99.9 6_565 . ?
Cl79 C78 H78 99.9 . . ?
Cl0B C78B Cl0B 20(7) 6_565 . ?
Cl0B C78B Cl9B 106(2) 6_565 . ?
Cl0B C78B Cl9B 106(2) . . ?
Cl0B C78B H78B 126.4 6_565 . ?
Cl0B C78B H78B 126.4 . . ?
Cl9B C78B H78B 126.4 . . ?
Cl0B Cl0B C78B 80(4) 6_565 . ?
Cl82 C81 Cl83 109.1(16) . . ?
Cl83 C81 Cl83 108.8(17) 6_565 . ?
Cl82 C81 H81 110.0 . . ?
Cl83 C81 H81 110.0 6_565 . ?
Cl83 C81 H81 110.0 . . ?
Cl8B C81B Cl8C 109.0(18) . . ?
Cl8B C81B H81B 109.9 . . ?
Cl8C C81B H81B 109.9 . . ?
Cl8C C81B H81B 109.9 6_565 . ?
Cl8D C81C Cl8E 109.1(18) . . ?
Cl8D C81C H81C 109.9 . . ?
Cl8E C81C H81C 109.9 . . ?
Cl8E C81C H81C 109.9 6_565 . ?
Cl86 C84 Cl85 112.0(12) . 6 ?
Cl86 C84 Cl85 112.0(12) . . ?
Cl85 C84 Cl85 114(2) 6 . ?
Cl86 C84 H84 105.9 . . ?
Cl85 C84 H84 105.9 6 . ?
Cl85 C84 H84 105.9 . . ?
Cl88 C87 Cl89 109.4(17) . 6_565 ?
Cl88 C87 Cl89 109.4(17) . . ?
Cl89 C87 Cl89 105(2) 6_565 . ?
Cl88 C87 H87 111.0 . . ?
Cl89 C87 H87 111.0 6_565 . ?
Cl89 C87 H87 111.0 . . ?
Cl91 C90 Cl91 112.6(16) . 6_565 ?
Cl91 C90 Cl92 111.0(10) . . ?
Cl91 C90 Cl92 111.0(10) 6_565 . ?
Cl91 C90 H90 107.3 . . ?
Cl91 C90 H90 107.3 6_565 . ?
Cl92 C90 H90 107.3 . . ?

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
C7 N2 C3 C4 3(2) . . . . ?
Fe1 N2 C3 C4 -175.3(11) . . . . ?
N2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C3 C4 C5 C8 178.6(14) . . . . ?
C4 C5 C6 C7 5(2) . . . . ?
C8 C5 C6 C7 -176.3(15) . . . . ?
C5 C6 C7 N2 -3(3) . . . . ?
C3 N2 C7 C6 -1(2) . . . . ?
Fe1 N2 C7 C6 177.7(13) . . . . ?
C4 C5 C8 C9 -163.2(16) . . . . ?
C6 C5 C8 C9 18(3) . . . . ?
C5 C8 C9 C10 -178.0(16) . . . . ?
C8 C9 C10 C11 -12(3) . . . . ?
C8 C9 C10 C15 165.9(17) . . . . ?
C9 C10 C11 C12 173.8(16) . . . . ?
C15 C10 C11 C12 -5(2) . . . . ?
C10 C11 C12 N13 3(2) . . . . ?
C11 C12 N13 C14 1(2) . . . . ?
C11 C12 N13 Fe1 -173.7(12) . . . 8_455 ?
C12 N13 C14 C15 -3(2) . . . . ?
Fe1 N13 C14 C15 171.4(12) 8_455 . . . ?
N13 C14 C15 C10 2(2) . . . . ?
C11 C10 C15 C14 2(2) . . . . ?
C9 C10 C15 C14 -176.0(14) . . . . ?
C27 N22 C23 C24 -3(2) . . . . ?
Fe1 N22 C23 C24 -172.5(12) . . . . ?
N22 C23 C24 C25 6(3) . . . . ?
C23 C24 C25 C26 -9(3) . . . . ?
C23 C24 C25 C28 175.6(15) . . . . ?
C24 C25 C26 C27 10(3) . . . . ?
C28 C25 C26 C27 -175.7(16) . . . . ?
C23 N22 C27 C26 2(2) . . . . ?
Fe1 N22 C27 C26 172.7(12) . . . . ?
C25 C26 C27 N22 -6(2) . . . . ?
C26 C25 C28 C28 15(3) . . . 7_656 ?
C24 C25 C28 C28 -171(2) . . . 7_656 ?
C37 N32 C33 C34 1(2) . . . . ?
Fe1 N32 C33 C34 173.4(13) . . . . ?
N32 C33 C34 C35 -3(3) . . . . ?
C33 C34 C35 C36 7(2) . . . . ?
C33 C34 C35 C38 -178.8(15) . . . . ?
C34 C35 C36 C37 -7(2) . . . . ?
C38 C35 C36 C37 178.1(14) . . . . ?
C33 N32 C37 C36 -1(2) . . . . ?
Fe1 N32 C37 C36 -173.6(11) . . . . ?
C35 C36 C37 N32 5(2) . . . . ?
C34 C35 C38 C38 6(3) . . . 7_657 ?
C36 C35 C38 C38 -179(2) . . . 7_657 ?
N44 C45 N46 C45 170(5) . . . 6 ?
Cl9B C78B Cl0B Cl0B -93.0(12) . . . 6_565 ?

_refine_diff_density_max         1.044
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.151




_exptl_crystal_recrystallization_method 
'crystallized from a layered solution of CHCl3 and Methanol'
####################################################################### 
# 
# 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_yg_ls_4_dry298k
_database_code_depnum_ccdc_archive 'CCDC 2299644'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H32 Fe N6 S2 [+ solvent]'
_chemical_formula_sum            'C50 H32 Fe N6 S2'
_chemical_formula_weight         836.78

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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   9.59117(19)
_cell_length_b                   18.9464(4)
_cell_length_c                   23.8192(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4328.39(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7084
_cell_measurement_theta_min      3.1190
_cell_measurement_theta_max      26.1760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.87697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'180 images, ΔΦ 1.0° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14931
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         26.212
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2220
_reflns_number_gt                1983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;





_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+4.5304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2220
_refine_ls_number_parameters     179
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.02314(14) Uani 1 4 d S T P . .
N2 N 0.57630(15) 0.42687(7) 0.43149(5) 0.0338(3) Uani 1 1 d . . . A 1
C3 C 0.4876(2) 0.39937(14) 0.39532(10) 0.0669(7) Uani 1 1 d . . . A 1
H3 H 0.393394 0.409633 0.399829 0.080 Uiso 1 1 calc R U . A 1
C4 C 0.5257(2) 0.35626(15) 0.35114(10) 0.0699(8) Uani 1 1 d . . . A 1
H4 H 0.458130 0.339106 0.326708 0.084 Uiso 1 1 calc R U . A 1
C5 C 0.66217(19) 0.33878(10) 0.34326(7) 0.0394(4) Uani 1 1 d . . . A 1
C6 C 0.7547(2) 0.36679(13) 0.38076(9) 0.0612(7) Uani 1 1 d . . . A 1
H6 H 0.849135 0.356317 0.377663 0.073 Uiso 1 1 calc R U . A 1
C7 C 0.7086(2) 0.41063(12) 0.42330(9) 0.0540(6) Uani 1 1 d . . . A 1
H7 H 0.774607 0.429769 0.447525 0.065 Uiso 1 1 calc R U . A 1
C8 C 0.70794(18) 0.29314(10) 0.29530(7) 0.0395(4) Uani 1 1 d . . . A 1
C9 C 0.69206(18) 0.21974(10) 0.29914(7) 0.0391(4) Uani 1 1 d . . . A 1
C10 C 0.6387(2) 0.18600(11) 0.34795(8) 0.0474(5) Uani 1 1 d . . . A 1
H10 H 0.611645 0.213478 0.378421 0.057 Uiso 1 1 calc R U . A 1
C11 C 0.6262(2) 0.11508(12) 0.35123(9) 0.0568(5) Uani 1 1 d . . . A 1
H11 H 0.591391 0.094316 0.383714 0.068 Uiso 1 1 calc R U . A 1
C13 C 0.6660(3) 0.07262(12) 0.30539(10) 0.0644(6) Uani 1 1 d . . . A 1
H13 H 0.654882 0.023926 0.307446 0.077 Uiso 1 1 calc R U . A 1
C15 C 0.7200(2) 0.10176(11) 0.25863(9) 0.0562(6) Uani 1 1 d . . . A 1
H15 H 0.748347 0.072507 0.229429 0.067 Uiso 1 1 calc R U . A 1
C16 C 0.73495(19) 0.17614(10) 0.25271(8) 0.0410(4) Uani 1 1 d . . . A 1
N22 N 0.3054(14) 0.4470(11) 0.500000 0.032(2) Uani 0.664(3) 2 d DS TU P A 1
C23 C 0.1971(8) 0.4189(6) 0.500000 0.035(2) Uani 0.664(3) 2 d DS TU P A 1
S24 S 0.0539(4) 0.3738(3) 0.500000 0.0784(14) Uani 0.664(3) 2 d DS TU P A 1
N22B N 0.318(3) 0.454(6) 0.500000 0.045(11) Uani 0.139(3) 2 d DS TU P A 2
C23B C 0.1986(15) 0.4425(17) 0.500000 0.042(8) Uani 0.139(3) 2 d DS TU P A 2
S24B S 0.0325(10) 0.4276(11) 0.500000 0.113(4) Uani 0.139(3) 2 d DS TU P A 2
N22C N 0.297(4) 0.457(2) 0.500000 0.025(7) Uani 0.197(3) 2 d DS TU P A 3
C23C C 0.223(2) 0.4075(14) 0.500000 0.029(6) Uani 0.197(3) 2 d DS TU P A 3
S24C S 0.0937(14) 0.3526(9) 0.500000 0.088(5) Uani 0.197(3) 2 d DS TU P A 3


_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 N22B 1.95(3) . ?
Fe1 N22B 1.95(3) 9_666 ?
Fe1 N22C 2.11(3) . ?
Fe1 N22C 2.11(3) 9_666 ?
Fe1 N22 2.119(9) . ?
Fe1 N22 2.119(9) 9_666 ?
Fe1 N2 2.2624(12) . ?
Fe1 N2 2.2624(12) 9_666 ?
Fe1 N2 2.2624(12) 10_556 ?
Fe1 N2 2.2624(12) 2_665 ?
N2 C3 1.318(2) . ?
N2 C7 1.321(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(3) . ?
C5 C8 1.499(2) . ?
C6 C7 1.383(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C16 1.395(3) 13_655 ?
C8 C9 1.402(3) . ?
C9 C10 1.422(3) . ?
C9 C16 1.440(2) . ?
C10 C11 1.351(3) . ?
C10 H10 0.9300 . ?
C11 C13 1.409(3) . ?
C11 H11 0.9300 . ?
C13 C15 1.347(3) . ?
C13 H13 0.9300 . ?
C15 C16 1.423(3) . ?
C15 H15 0.9300 . ?
N22 C23 1.167(9) . ?
C23 S24 1.617(5) . ?
N22B C23B 1.167(11) . ?
C23B S24B 1.618(9) . ?
N22C C23C 1.170(12) . ?
C23C S24C 1.621(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22B Fe1 N22C 176(4) . 9_666 ?
N22B Fe1 N22C 4(4) 9_666 9_666 ?
N22C Fe1 N22C 180.0 . 9_666 ?
N22 Fe1 N22 180.0 . 9_666 ?
N22 Fe1 N2 89.7(4) . . ?
N22 Fe1 N2 90.3(4) 9_666 . ?
N22 Fe1 N2 90.3(4) . 9_666 ?
N22 Fe1 N2 89.7(4) 9_666 9_666 ?
N2 Fe1 N2 180.0 . 9_666 ?
N22 Fe1 N2 89.7(4) . 10_556 ?
N22 Fe1 N2 90.3(4) 9_666 10_556 ?
N2 Fe1 N2 92.33(7) . 10_556 ?
N2 Fe1 N2 87.67(7) 9_666 10_556 ?
N22 Fe1 N2 90.3(4) . 2_665 ?
N22 Fe1 N2 89.7(4) 9_666 2_665 ?
N2 Fe1 N2 87.67(7) . 2_665 ?
N2 Fe1 N2 92.33(7) 9_666 2_665 ?
N2 Fe1 N2 180.00(5) 10_556 2_665 ?
C3 N2 C7 115.59(15) . . ?
C3 N2 Fe1 120.30(12) . . ?
C7 N2 Fe1 124.07(11) . . ?
N2 C3 C4 124.07(18) . . ?
N2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 120.21(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 116.06(16) . . ?
C4 C5 C8 121.77(16) . . ?
C6 C5 C8 122.15(16) . . ?
C5 C6 C7 120.31(18) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N2 C7 C6 123.75(17) . . ?
N2 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C16 C8 C9 120.67(15) 13_655 . ?
C16 C8 C5 119.94(16) 13_655 . ?
C9 C8 C5 119.39(17) . . ?
C8 C9 C10 122.57(15) . . ?
C8 C9 C16 119.19(17) . . ?
C10 C9 C16 118.22(17) . . ?
C11 C10 C9 121.74(17) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C13 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
C13 C11 H11 120.0 . . ?
C15 C13 C11 120.7(2) . . ?
C15 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
C13 C15 C16 121.77(18) . . ?
C13 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C8 C16 C15 122.26(16) 13_655 . ?
C8 C16 C9 120.14(17) 13_655 . ?
C15 C16 C9 117.57(18) . . ?
C23 N22 Fe1 178.9(19) . . ?
N22 C23 S24 175.3(15) . . ?
C23B N22B Fe1 164(9) . . ?
N22B C23B S24B 179(6) . . ?
C23C N22C Fe1 150(4) . . ?
N22C C23C S24C 167(4) . . ?

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
C7 N2 C3 C4 -0.1(4) . . . . ?
Fe1 N2 C3 C4 177.7(2) . . . . ?
N2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C8 -179.0(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C8 C5 C6 C7 177.8(2) . . . . ?
C3 N2 C7 C6 -1.2(4) . . . . ?
Fe1 N2 C7 C6 -178.91(19) . . . . ?
C5 C6 C7 N2 1.6(4) . . . . ?
C4 C5 C8 C16 99.8(3) . . . 13_655 ?
C6 C5 C8 C16 -78.5(3) . . . 13_655 ?
C4 C5 C8 C9 -79.8(3) . . . . ?
C6 C5 C8 C9 101.9(2) . . . . ?
C16 C8 C9 C10 177.87(17) 13_655 . . . ?
C5 C8 C9 C10 -2.5(3) . . . . ?
C16 C8 C9 C16 -0.3(3) 13_655 . . . ?
C5 C8 C9 C16 179.39(16) . . . . ?
C8 C9 C10 C11 -178.92(19) . . . . ?
C16 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C13 -0.3(3) . . . . ?
C10 C11 C13 C15 1.7(4) . . . . ?
C11 C13 C15 C16 -2.1(4) . . . . ?
C13 C15 C16 C8 179.3(2) . . . 13_655 ?
C13 C15 C16 C9 1.0(3) . . . . ?
C8 C9 C16 C8 0.3(3) . . . 13_655 ?
C10 C9 C16 C8 -177.95(17) . . . 13_655 ?
C8 C9 C16 C15 178.66(18) . . . . ?
C10 C9 C16 C15 0.4(3) . . . . ?
Fe1 N22C C23C S24C 180.0 . . . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.040




_exptl_crystal_recrystallization_method 
'crystallized from a layered solution of CH2Cl2 and Methanol'
####################################################################### 
# 
# 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_yg_ls_4_dry100k
_database_code_depnum_ccdc_archive 'CCDC 2299645'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_THETM01_yg_ls6_100k         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A resolution cut-off of 0.95A was imposed during integration
beyond which the crystal diffracted poorly.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H32 Fe N6 S2 [+ solvent]'
_chemical_formula_sum            'C50 H32 Fe N6 S2'
_chemical_formula_weight         836.78

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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   9.5529(2)
_cell_length_b                   18.9052(5)
_cell_length_c                   23.8392(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4305.32(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6123
_cell_measurement_theta_min      3.1240
_cell_measurement_theta_max      25.1080

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.489
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.95230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'180 images, ΔΦ 1.0° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13548
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.150
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1997
_reflns_number_gt                1805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;







_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+7.2362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1997
_refine_ls_number_parameters     267
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.01080(16) Uani 1 4 d S T P . .
N2 N 0.5764(8) 0.4363(5) 0.4264(3) 0.0091(15) Uani 0.449(19) 1 d D U P A 1
C3 C 0.4877(7) 0.4142(6) 0.3866(4) 0.0226(17) Uani 0.449(19) 1 d D . P A 1
H3 H 0.392612 0.428385 0.389458 0.027 Uiso 0.449(19) 1 calc R U P A 1
C4 C 0.5252(6) 0.3722(6) 0.3417(4) 0.0245(18) Uani 0.449(19) 1 d D . P A 1
H4 H 0.456951 0.358758 0.314761 0.029 Uiso 0.449(19) 1 calc R U P A 1
C5 C 0.6621(7) 0.3496(5) 0.3360(4) 0.0152(17) Uani 0.449(19) 1 d D . P A 1
C6 C 0.7550(9) 0.3752(7) 0.3753(5) 0.023(2) Uani 0.449(19) 1 d D . P A 1
H6 H 0.851370 0.363319 0.372411 0.028 Uiso 0.449(19) 1 calc R U P A 1
C7 C 0.7103(9) 0.4179(6) 0.4188(4) 0.013(2) Uani 0.449(19) 1 d D . P A 1
H7 H 0.778047 0.435128 0.444617 0.016 Uiso 0.449(19) 1 calc R U P A 1
C8 C 0.7085(14) 0.3027(6) 0.2888(5) 0.020(2) Uani 0.449(19) 1 d D . P A 1
C9 C 0.6988(19) 0.2294(6) 0.2924(5) 0.023(2) Uani 0.449(19) 1 d D . P A 1
C10 C 0.649(2) 0.1940(6) 0.3418(6) 0.027(3) Uani 0.449(19) 1 d D . P A 1
H10 H 0.628595 0.221176 0.374273 0.033 Uiso 0.449(19) 1 calc R U P A 1
C11 C 0.6300(17) 0.1227(6) 0.3434(5) 0.039(3) Uani 0.449(19) 1 d D . P A 1
H11 H 0.597430 0.101317 0.377081 0.047 Uiso 0.449(19) 1 calc R U P A 1
C13 C 0.6579(11) 0.0792(5) 0.2958(5) 0.031(2) Uani 0.449(19) 1 d D . P A 1
H13 H 0.637968 0.030022 0.296476 0.037 Uiso 0.449(19) 1 calc R U P A 1
C15 C 0.7135(12) 0.1100(6) 0.2495(5) 0.029(2) Uani 0.449(19) 1 d D . P A 1
H15 H 0.737839 0.080924 0.218468 0.035 Uiso 0.449(19) 1 calc R U P A 1
C16 C 0.7369(18) 0.1843(6) 0.2456(5) 0.019(2) Uani 0.449(19) 1 d D . P A 1
N2B N 0.5759(7) 0.4201(4) 0.4370(3) 0.0152(14) Uani 0.551(19) 1 d D U P A 2
C3B C 0.4848(6) 0.3891(5) 0.4024(4) 0.0259(15) Uani 0.551(19) 1 d D U P A 2
H3B H 0.387820 0.397759 0.408048 0.031 Uiso 0.551(19) 1 calc R U P A 2
C4B C 0.5235(5) 0.3452(5) 0.3587(4) 0.0282(16) Uani 0.551(19) 1 d D U P A 2
H4B H 0.454032 0.324760 0.335250 0.034 Uiso 0.551(19) 1 calc R U P A 2
C5B C 0.6633(6) 0.3309(4) 0.3493(3) 0.0191(16) Uani 0.551(19) 1 d D U P A 2
C6B C 0.7571(8) 0.3598(6) 0.3865(4) 0.028(2) Uani 0.551(19) 1 d D U P A 2
H6B H 0.854194 0.349867 0.382930 0.033 Uiso 0.551(19) 1 calc R U P A 2
C7B C 0.7101(8) 0.4033(6) 0.4292(4) 0.025(2) Uani 0.551(19) 1 d D U P A 2
H7B H 0.777299 0.422227 0.454400 0.030 Uiso 0.551(19) 1 calc R U P A 2
C8B C 0.7075(11) 0.2859(5) 0.3007(4) 0.0212(19) Uani 0.551(19) 1 d D U P A 2
C9B C 0.6872(14) 0.2131(5) 0.3043(4) 0.0169(18) Uani 0.551(19) 1 d D U P A 2
C10B C 0.6306(17) 0.1798(5) 0.3529(5) 0.028(2) Uani 0.551(19) 1 d D U P A 2
H10B H 0.597166 0.208444 0.382796 0.033 Uiso 0.551(19) 1 calc R U P A 2
C11B C 0.6229(14) 0.1084(5) 0.3578(4) 0.0355(19) Uani 0.551(19) 1 d D U P A 2
H11B H 0.584656 0.087617 0.390711 0.043 Uiso 0.551(19) 1 calc R U P A 2
C13B C 0.6723(11) 0.0650(4) 0.3135(4) 0.0414(19) Uani 0.551(19) 1 d D U P A 2
H13B H 0.668934 0.014974 0.317229 0.050 Uiso 0.551(19) 1 calc R U P A 2
C15B C 0.7244(11) 0.0941(5) 0.2658(4) 0.0328(19) Uani 0.551(19) 1 d D U P A 2
H15B H 0.755968 0.063924 0.236586 0.039 Uiso 0.551(19) 1 calc R U P A 2
C16B C 0.7331(17) 0.1682(5) 0.2585(4) 0.024(2) Uani 0.551(19) 1 d D U P A 2
N22 N 0.3034(3) 0.44953(13) 0.4948(17) 0.013(4) Uani 0.5 1 d . . P A -3
C23 C 0.1987(4) 0.41793(18) 0.4953(17) 0.024(4) Uani 0.5 1 d . U P A -3
S24 S 0.05176(12) 0.37264(6) 0.4994(3) 0.0534(4) Uani 0.5 1 d . . P A -3


_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 N22 2.110(4) . ?
Fe1 N2 2.250(7) 9_666 ?
Fe1 N2 2.250(7) 10_556 ?
Fe1 N2 2.250(7) 2_665 ?
Fe1 N2 2.250(7) . ?
Fe1 N2B 2.250(6) . ?
Fe1 N2B 2.250(6) 9_666 ?
Fe1 N2B 2.250(6) 10_556 ?
Fe1 N2B 2.250(6) 2_665 ?
N2 C7 1.337(6) . ?
N2 C3 1.339(6) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(6) . ?
C5 C8 1.499(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C16 1.003(19) 13_655 ?
C8 C9 1.393(8) . ?
C8 C15 2.03(2) 13_655 ?
C9 C10 1.434(8) . ?
C9 C16 1.451(7) . ?
C9 C16 1.97(2) 13_655 ?
C10 C11 1.361(8) . ?
C10 H10 0.9500 . ?
C11 C13 1.427(7) . ?
C11 H11 0.9500 . ?
C13 C15 1.356(8) . ?
C13 H13 0.9500 . ?
C15 C16 1.425(8) . ?
C15 H15 0.9500 . ?
N2B C7B 1.334(5) . ?
N2B C3B 1.335(5) . ?
C3B C4B 1.382(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.380(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.374(5) . ?
C5B C8B 1.498(5) . ?
C6B C7B 1.382(6) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.393(7) . ?
C8B C16B 1.752(18) 13_655 ?
C9B C10B 1.425(7) . ?
C9B C16B 1.451(6) . ?
C10B C11B 1.356(7) . ?
C10B H10B 0.9500 . ?
C11B C13B 1.419(7) . ?
C11B H11B 0.9500 . ?
C13B C15B 1.358(7) . ?
C13B H13B 0.9500 . ?
C15B C16B 1.414(7) . ?
C15B H15B 0.9500 . ?
N22 C23 1.165(4) . ?
C23 S24 1.647(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 77.5(5) 9_666 10_556 ?
N2 Fe1 N2 102.5(5) 9_666 2_665 ?
N2 Fe1 N2 180.0(2) 10_556 2_665 ?
N2 Fe1 N2 180.0 9_666 . ?
N2 Fe1 N2 102.5(5) 10_556 . ?
N2 Fe1 N2 77.5(5) 2_665 . ?
N2 Fe1 N2B 10.1(3) 9_666 9_666 ?
N2 Fe1 N2B 86.7(4) 10_556 9_666 ?
N2 Fe1 N2B 93.3(4) 2_665 9_666 ?
N2 Fe1 N2B 169.9(3) . 9_666 ?
N2 Fe1 N2B 86.7(4) 9_666 10_556 ?
N2 Fe1 N2B 10.1(3) 10_556 10_556 ?
N2 Fe1 N2B 169.9(3) 2_665 10_556 ?
N2 Fe1 N2B 93.3(4) . 10_556 ?
N2 Fe1 N2B 93.3(4) 9_666 2_665 ?
N2 Fe1 N2B 169.9(3) 10_556 2_665 ?
N2 Fe1 N2B 10.1(3) 2_665 2_665 ?
N2 Fe1 N2B 86.7(4) . 2_665 ?
C7 N2 C3 115.4(6) . . ?
C7 N2 Fe1 123.7(5) . . ?
C3 N2 Fe1 121.0(5) . . ?
N2 C3 C4 124.4(6) . . ?
N2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 115.7(5) . . ?
C6 C5 C8 121.8(7) . . ?
C4 C5 C8 122.4(7) . . ?
C5 C6 C7 121.1(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
N2 C7 C6 123.3(7) . . ?
N2 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C16 C8 C9 109.2(10) 13_655 . ?
C16 C8 C5 128.6(11) 13_655 . ?
C9 C8 C5 121.5(7) . . ?
C16 C8 C15 40.6(8) 13_655 13_655 ?
C9 C8 C15 149.7(7) . 13_655 ?
C5 C8 C15 88.0(5) . 13_655 ?
C8 C9 C10 122.5(7) . . ?
C8 C9 C16 121.4(8) . . ?
C10 C9 C16 116.1(7) . . ?
C8 C9 C16 28.8(5) . 13_655 ?
C10 C9 C16 150.4(8) . 13_655 ?
C16 C9 C16 93.1(7) . 13_655 ?
C11 C10 C9 122.0(7) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C13 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C13 C11 H11 119.3 . . ?
C15 C13 C11 118.4(7) . . ?
C15 C13 H13 120.8 . . ?
C11 C13 H13 120.8 . . ?
C13 C15 C16 122.4(7) . . ?
C13 C15 C8 149.2(7) . 13_655 ?
C16 C15 C8 27.3(5) . 13_655 ?
C13 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C8 C15 H15 91.7 13_655 . ?
C8 C16 C15 112.0(11) 13_655 . ?
C8 C16 C9 128.0(11) 13_655 . ?
C15 C16 C9 119.4(8) . . ?
C8 C16 C9 42.0(9) 13_655 13_655 ?
C15 C16 C9 153.7(8) . 13_655 ?
C9 C16 C9 86.9(7) . 13_655 ?
C7B N2B C3B 115.8(5) . . ?
C7B N2B Fe1 124.3(5) . . ?
C3B N2B Fe1 119.8(4) . . ?
N2B C3B C4B 123.7(5) . . ?
N2B C3B H3B 118.2 . . ?
C4B C3B H3B 118.2 . . ?
C5B C4B C3B 119.9(4) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 116.7(5) . . ?
C6B C5B C8B 122.7(6) . . ?
C4B C5B C8B 120.6(5) . . ?
C5B C6B C7B 119.9(6) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
N2B C7B C6B 123.8(6) . . ?
N2B C7B H7B 118.1 . . ?
C6B C7B H7B 118.1 . . ?
C9B C8B C5B 118.3(6) . . ?
C9B C8B C16B 125.7(6) . 13_655 ?
C5B C8B C16B 115.7(6) . 13_655 ?
C8B C9B C10B 122.7(5) . . ?
C8B C9B C16B 119.3(6) . . ?
C10B C9B C16B 118.0(6) . . ?
C11B C10B C9B 122.0(6) . . ?
C11B C10B H10B 119.0 . . ?
C9B C10B H10B 119.0 . . ?
C10B C11B C13B 119.6(7) . . ?
C10B C11B H11B 120.2 . . ?
C13B C11B H11B 120.2 . . ?
C15B C13B C11B 120.7(6) . . ?
C15B C13B H13B 119.6 . . ?
C11B C13B H13B 119.6 . . ?
C13B C15B C16B 121.8(6) . . ?
C13B C15B H15B 119.1 . . ?
C16B C15B H15B 119.1 . . ?
C15B C16B C9B 117.9(7) . . ?
C23 N22 Fe1 174(3) . . ?
N22 C23 S24 177(4) . . ?

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
C7 N2 C3 C4 3.4(11) . . . . ?
Fe1 N2 C3 C4 -176.8(5) . . . . ?
N2 C3 C4 C5 0.6(10) . . . . ?
C3 C4 C5 C6 -3.7(11) . . . . ?
C3 C4 C5 C8 178.8(7) . . . . ?
C4 C5 C6 C7 3.0(15) . . . . ?
C8 C5 C6 C7 -179.5(10) . . . . ?
C3 N2 C7 C6 -4.2(15) . . . . ?
Fe1 N2 C7 C6 176.0(9) . . . . ?
C5 C6 C7 N2 1.0(18) . . . . ?
C6 C5 C8 C16 -73(2) . . . 13_655 ?
C4 C5 C8 C16 104.3(19) . . . 13_655 ?
C6 C5 C8 C9 96.0(16) . . . . ?
C4 C5 C8 C9 -86.7(16) . . . . ?
C6 C5 C8 C15 -76.5(10) . . . 13_655 ?
C4 C5 C8 C15 100.9(8) . . . 13_655 ?
C16 C8 C9 C10 168.7(18) 13_655 . . . ?
C5 C8 C9 C10 -2(2) . . . . ?
C15 C8 C9 C10 162.7(19) 13_655 . . . ?
C16 C8 C9 C16 -12(3) 13_655 . . . ?
C5 C8 C9 C16 176.8(13) . . . . ?
C15 C8 C9 C16 -18(4) 13_655 . . . ?
C5 C8 C9 C16 -171(2) . . . 13_655 ?
C15 C8 C9 C16 -6.0(18) 13_655 . . 13_655 ?
C8 C9 C10 C11 175.0(19) . . . . ?
C16 C9 C10 C11 -4(3) . . . . ?
C16 C9 C10 C11 -174(2) 13_655 . . . ?
C9 C10 C11 C13 0(3) . . . . ?
C10 C11 C13 C15 5(2) . . . . ?
C11 C13 C15 C16 -3.9(17) . . . . ?
C11 C13 C15 C8 4(2) . . . 13_655 ?
C13 C15 C16 C8 171.4(14) . . . 13_655 ?
C13 C15 C16 C9 -1(2) . . . . ?
C8 C15 C16 C9 -172(3) 13_655 . . . ?
C13 C15 C16 C9 178(3) . . . 13_655 ?
C8 C15 C16 C9 7(2) 13_655 . . 13_655 ?
C8 C9 C16 C8 15(3) . . . 13_655 ?
C10 C9 C16 C8 -166(2) . . . 13_655 ?
C16 C9 C16 C8 9(2) 13_655 . . 13_655 ?
C8 C9 C16 C15 -174.5(16) . . . . ?
C10 C9 C16 C15 5(2) . . . . ?
C16 C9 C16 C15 179.6(18) 13_655 . . . ?
C8 C9 C16 C9 5.9(13) . . . 13_655 ?
C10 C9 C16 C9 -175.0(18) . . . 13_655 ?
C16 C9 C16 C9 0.001(1) 13_655 . . 13_655 ?
C7B N2B C3B C4B -3.6(10) . . . . ?
Fe1 N2B C3B C4B 173.1(5) . . . . ?
N2B C3B C4B C5B 0.4(9) . . . . ?
C3B C4B C5B C6B 2.8(10) . . . . ?
C3B C4B C5B C8B -177.4(6) . . . . ?
C4B C5B C6B C7B -2.8(13) . . . . ?
C8B C5B C6B C7B 177.3(8) . . . . ?
C3B N2B C7B C6B 3.5(13) . . . . ?
Fe1 N2B C7B C6B -173.0(8) . . . . ?
C5B C6B C7B N2B -0.4(16) . . . . ?
C6B C5B C8B C9B 104.7(12) . . . . ?
C4B C5B C8B C9B -75.2(12) . . . . ?
C6B C5B C8B C16B -80.7(11) . . . 13_655 ?
C4B C5B C8B C16B 99.4(9) . . . 13_655 ?
C5B C8B C9B C10B -2.2(18) . . . . ?
C16B C8B C9B C10B -176.2(12) 13_655 . . . ?
C5B C8B C9B C16B -178.2(10) . . . . ?
C16B C8B C9B C16B 8(2) 13_655 . . . ?
C8B C9B C10B C11B -174.0(15) . . . . ?
C16B C9B C10B C11B 2(2) . . . . ?
C9B C10B C11B C13B 0(2) . . . . ?
C10B C11B C13B C15B -1.4(18) . . . . ?
C11B C13B C15B C16B 0.7(15) . . . . ?
C13B C15B C16B C9B 1.4(18) . . . . ?
C13B C15B C16B C8B -178.0(10) . . . 13_655 ?
C8B C9B C16B C15B 173.5(13) . . . . ?
C10B C9B C16B C15B -2.7(19) . . . . ?
C8B C9B C16B C8B -7.0(19) . . . 13_655 ?
C10B C9B C16B C8B 176.8(11) . . . 13_655 ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.052




_exptl_crystal_recrystallization_method 
'crystallized from a layered solution of CH2Cl2 and Methanol'
