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

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

data_jsl4p51b
_database_code_depnum_ccdc_archive 'CCDC 2026906'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Serveis Tecnics de Recerca, Universitat de Girona
Spain
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-27 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         ?
_chemical_formula_sum            'C24 H38 F3 Fe N3 O6 S'
_chemical_formula_weight         609.48

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.1103(9)
_cell_length_b                   9.9440(10)
_cell_length_c                   15.5023(16)
_cell_angle_alpha                77.338(2)
_cell_angle_beta                 89.422(2)
_cell_angle_gamma                88.622(2)
_cell_volume                     1369.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2100
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.09

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.30
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.755495
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8572
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.346
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6023
_reflns_number_gt                4362
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+0.4030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         6023
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
S1 S -0.25753(7) 0.87750(8) 0.32932(5) 0.02251(17) Uani 1 1 d . . . . .
O1 O -0.0793(2) 0.8580(2) 0.12462(13) 0.0230(5) Uani 1 1 d . . . . .
N1 N 0.2482(2) 0.7330(2) 0.31716(15) 0.0190(5) Uani 1 1 d . . . . .
F1 F -0.2049(3) 1.0303(2) 0.44274(15) 0.0552(6) Uani 1 1 d . . . . .
C1 C 0.3479(3) 0.6713(3) 0.25842(19) 0.0222(6) Uani 1 1 d . . . . .
H1A H 0.300064 0.593511 0.243342 0.027 Uiso 1 1 calc R U . . .
H1B H 0.436687 0.636831 0.290628 0.027 Uiso 1 1 calc R U . . .
Fe1 Fe 0.07162(4) 0.83452(4) 0.22334(3) 0.01765(12) Uani 1 1 d . . . . .
N2 N 0.2583(2) 0.8443(2) 0.12639(15) 0.0207(5) Uani 1 1 d . . . . .
O2 O -0.2617(3) 0.7622(3) 0.06552(17) 0.0530(8) Uani 1 1 d . . . . .
F2 F -0.4076(2) 0.9219(3) 0.46545(17) 0.0749(9) Uani 1 1 d . . . . .
C2 C 0.3894(3) 0.7721(3) 0.17394(19) 0.0228(6) Uani 1 1 d . . . . .
H2A H 0.454519 0.839938 0.187999 0.027 Uiso 1 1 calc R U . . .
H2B H 0.442317 0.722806 0.135365 0.027 Uiso 1 1 calc R U . . .
O3 O -0.0368(2) 0.6329(2) 0.24407(13) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.1738(2) 1.0271(2) 0.24478(16) 0.0201(5) Uani 1 1 d . . . . .
F3 F -0.2031(2) 0.8154(2) 0.50005(13) 0.0480(6) Uani 1 1 d . . . . .
C3 C 0.2248(3) 0.7930(3) 0.04427(19) 0.0263(7) Uani 1 1 d . . . . .
H3A H 0.131994 0.837578 0.020979 0.032 Uiso 1 1 calc R U . . .
O4 O -0.09959(19) 0.8811(2) 0.31372(13) 0.0228(5) Uani 1 1 d . . . . .
C4 C 0.2006(3) 0.6391(3) 0.0651(2) 0.0313(7) Uani 1 1 d . . . . .
H4A H 0.133904 0.615688 0.114127 0.047 Uiso 1 1 calc R U . . .
H4B H 0.292606 0.590962 0.079866 0.047 Uiso 1 1 calc R U . . .
H4C H 0.159797 0.613190 0.014358 0.047 Uiso 1 1 calc R U . . .
O5 O -0.3400(2) 0.9886(2) 0.27591(16) 0.0353(6) Uani 1 1 d . . . . .
C5 C 0.3400(3) 0.8321(4) -0.0295(2) 0.0334(8) Uani 1 1 d . . . . .
H5A H 0.341676 0.930583 -0.048952 0.050 Uiso 1 1 calc R U . . .
H5B H 0.315310 0.791964 -0.078291 0.050 Uiso 1 1 calc R U . . .
H5C H 0.435001 0.798141 -0.007398 0.050 Uiso 1 1 calc R U . . .
O6 O -0.3182(2) 0.7429(2) 0.34027(15) 0.0307(5) Uani 1 1 d . . . . .
C6 C 0.2790(3) 0.9950(3) 0.10032(19) 0.0236(6) Uani 1 1 d . . . . .
H6A H 0.195654 1.037042 0.065167 0.028 Uiso 1 1 calc R U . . .
H6B H 0.366054 1.012562 0.063422 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2947(3) 1.0630(3) 0.17805(19) 0.0231(6) Uani 1 1 d . . . . .
H7A H 0.388127 1.034714 0.206571 0.028 Uiso 1 1 calc R U . . .
H7B H 0.295129 1.162221 0.156535 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0675(3) 1.1469(3) 0.2430(2) 0.0241(7) Uani 1 1 d . . . . .
H8A H -0.007142 1.114967 0.288329 0.029 Uiso 1 1 calc R U . . .
C9 C -0.0118(3) 1.1847(3) 0.1551(2) 0.0301(7) Uani 1 1 d . . . . .
H9A H -0.088348 1.251558 0.158166 0.045 Uiso 1 1 calc R U . . .
H9B H -0.053865 1.103603 0.142362 0.045 Uiso 1 1 calc R U . . .
H9C H 0.056517 1.222679 0.109200 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1350(3) 1.2737(3) 0.2653(2) 0.0293(7) Uani 1 1 d . . . . .
H10A H 0.184969 1.247760 0.320914 0.044 Uiso 1 1 calc R U . . .
H10B H 0.058956 1.340670 0.269173 0.044 Uiso 1 1 calc R U . . .
H10C H 0.203764 1.312717 0.219846 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2316(3) 0.9787(3) 0.33603(18) 0.0203(6) Uani 1 1 d . . . . .
H11A H 0.149677 0.964346 0.377241 0.024 Uiso 1 1 calc R U . . .
H11B H 0.291371 1.050161 0.350327 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3231(3) 0.8456(3) 0.34829(19) 0.0208(6) Uani 1 1 d . . . . .
H12A H 0.414972 0.864800 0.316231 0.025 Uiso 1 1 calc R U . . .
H12B H 0.346309 0.814033 0.410481 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2015(3) 0.6185(3) 0.39369(19) 0.0236(6) Uani 1 1 d . . . . .
H13A H 0.145610 0.553534 0.368400 0.028 Uiso 1 1 calc R U . . .
C14 C 0.0989(3) 0.6730(3) 0.4562(2) 0.0297(7) Uani 1 1 d . . . . .
H14A H 0.017196 0.721066 0.423697 0.045 Uiso 1 1 calc R U . . .
H14B H 0.150698 0.735036 0.483905 0.045 Uiso 1 1 calc R U . . .
H14C H 0.063832 0.597455 0.500677 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3300(3) 0.5366(3) 0.4445(2) 0.0306(7) Uani 1 1 d . . . . .
H15A H 0.381455 0.486086 0.406931 0.046 Uiso 1 1 calc R U . . .
H15B H 0.293343 0.473379 0.495632 0.046 Uiso 1 1 calc R U . . .
H15C H 0.395841 0.598898 0.462700 0.046 Uiso 1 1 calc R U . . .
C16 C -0.1671(3) 0.7622(3) 0.1214(2) 0.0282(7) Uani 1 1 d . . . . .
C17 C -0.1467(3) 0.6344(3) 0.19847(19) 0.0200(6) Uani 1 1 d . . . . .
C18 C -0.2524(3) 0.5205(3) 0.2186(2) 0.0210(6) Uani 1 1 d . . . . .
C19 C -0.3503(3) 0.4916(3) 0.1567(2) 0.0270(7) Uani 1 1 d . . . . .
H19A H -0.351625 0.544674 0.099274 0.032 Uiso 1 1 calc R U . . .
C20 C -0.4460(3) 0.3827(3) 0.1818(2) 0.0308(7) Uani 1 1 d . . . . .
H20A H -0.511041 0.362494 0.140737 0.037 Uiso 1 1 calc R U . . .
C21 C -0.4450(3) 0.3048(3) 0.2666(2) 0.0328(8) Uani 1 1 d . . . . .
H21A H -0.509350 0.232309 0.282777 0.039 Uiso 1 1 calc R U . . .
C22 C -0.3492(3) 0.3335(3) 0.3280(2) 0.0340(8) Uani 1 1 d . . . . .
H22A H -0.349603 0.280669 0.385440 0.041 Uiso 1 1 calc R U . . .
C23 C -0.2524(3) 0.4406(3) 0.3044(2) 0.0272(7) Uani 1 1 d . . . . .
H23A H -0.187351 0.459181 0.345917 0.033 Uiso 1 1 calc R U . . .
C24 C -0.2691(3) 0.9125(4) 0.4399(2) 0.0339(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.429(2) . ?
S1 O6 1.435(2) . ?
S1 O4 1.4566(19) . ?
S1 C24 1.824(4) . ?
O1 C16 1.268(4) . ?
O1 Fe1 2.0390(19) . ?
N1 C1 1.494(4) . ?
N1 C12 1.494(4) . ?
N1 C13 1.519(3) . ?
N1 Fe1 2.247(2) . ?
F1 C24 1.331(4) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
Fe1 O4 2.195(2) . ?
Fe1 O3 2.215(2) . ?
Fe1 N3 2.239(2) . ?
Fe1 N2 2.248(2) . ?
N2 C6 1.481(4) . ?
N2 C2 1.494(3) . ?
N2 C3 1.508(4) . ?
O2 C16 1.228(4) . ?
F2 C24 1.326(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C17 1.230(3) . ?
N3 C11 1.488(3) . ?
N3 C7 1.498(3) . ?
N3 C8 1.513(4) . ?
F3 C24 1.324(4) . ?
C3 C4 1.514(4) . ?
C3 C5 1.536(4) . ?
C3 H3A 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.515(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.518(4) . ?
C8 C10 1.523(4) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.524(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.515(4) . ?
C13 C15 1.532(4) . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.551(4) . ?
C17 C18 1.483(4) . ?
C18 C23 1.393(4) . ?
C18 C19 1.396(4) . ?
C19 C20 1.393(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.372(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.383(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?

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
O5 S1 O6 116.27(13) . . ?
O5 S1 O4 114.97(12) . . ?
O6 S1 O4 114.13(12) . . ?
O5 S1 C24 103.87(15) . . ?
O6 S1 C24 103.65(15) . . ?
O4 S1 C24 101.32(14) . . ?
C16 O1 Fe1 120.47(18) . . ?
C1 N1 C12 110.5(2) . . ?
C1 N1 C13 108.1(2) . . ?
C12 N1 C13 111.9(2) . . ?
C1 N1 Fe1 102.29(16) . . ?
C12 N1 Fe1 106.69(16) . . ?
C13 N1 Fe1 116.88(16) . . ?
N1 C1 C2 113.4(2) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O1 Fe1 O4 89.93(8) . . ?
O1 Fe1 O3 75.14(7) . . ?
O4 Fe1 O3 83.82(7) . . ?
O1 Fe1 N3 116.58(8) . . ?
O4 Fe1 N3 84.51(8) . . ?
O3 Fe1 N3 163.43(8) . . ?
O1 Fe1 N1 158.53(9) . . ?
O4 Fe1 N1 102.25(8) . . ?
O3 Fe1 N1 88.51(8) . . ?
N3 Fe1 N1 82.51(8) . . ?
O1 Fe1 N2 91.55(8) . . ?
O4 Fe1 N2 165.37(8) . . ?
O3 Fe1 N2 110.61(8) . . ?
N3 Fe1 N2 81.82(9) . . ?
N1 Fe1 N2 81.13(8) . . ?
C6 N2 C2 111.4(2) . . ?
C6 N2 C3 108.1(2) . . ?
C2 N2 C3 112.0(2) . . ?
C6 N2 Fe1 100.79(17) . . ?
C2 N2 Fe1 108.67(16) . . ?
C3 N2 Fe1 115.30(16) . . ?
N2 C2 C1 112.2(2) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C17 O3 Fe1 113.68(18) . . ?
C11 N3 C7 111.9(2) . . ?
C11 N3 C8 109.1(2) . . ?
C7 N3 C8 112.1(2) . . ?
C11 N3 Fe1 100.83(15) . . ?
C7 N3 Fe1 107.51(18) . . ?
C8 N3 Fe1 114.91(16) . . ?
N2 C3 C4 111.7(2) . . ?
N2 C3 C5 113.7(2) . . ?
C4 C3 C5 110.6(3) . . ?
N2 C3 H3A 106.8 . . ?
C4 C3 H3A 106.8 . . ?
C5 C3 H3A 106.8 . . ?
S1 O4 Fe1 142.65(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 113.6(2) . . ?
N2 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C6 112.7(2) . . ?
N3 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 110.7(3) . . ?
N3 C8 C10 114.8(2) . . ?
C9 C8 C10 110.7(2) . . ?
N3 C8 H8A 106.7 . . ?
C9 C8 H8A 106.7 . . ?
C10 C8 H8A 106.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 113.4(2) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C11 113.5(2) . . ?
N1 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 N1 111.3(2) . . ?
C14 C13 C15 110.6(2) . . ?
N1 C13 C15 113.9(2) . . ?
C14 C13 H13A 106.9 . . ?
N1 C13 H13A 106.9 . . ?
C15 C13 H13A 106.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O1 127.2(3) . . ?
O2 C16 C17 119.5(3) . . ?
O1 C16 C17 113.3(2) . . ?
O3 C17 C18 120.8(3) . . ?
O3 C17 C16 115.9(2) . . ?
C18 C17 C16 123.3(2) . . ?
C23 C18 C19 119.6(3) . . ?
C23 C18 C17 117.0(3) . . ?
C19 C18 C17 123.5(3) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
F3 C24 F2 107.3(3) . . ?
F3 C24 F1 106.5(3) . . ?
F2 C24 F1 107.9(3) . . ?
F3 C24 S1 112.5(2) . . ?
F2 C24 S1 111.3(2) . . ?
F1 C24 S1 111.2(2) . . ?

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
C12 N1 C1 C2 -63.5(3) . . . . ?
C13 N1 C1 C2 173.7(2) . . . . ?
Fe1 N1 C1 C2 49.8(2) . . . . ?
C6 N2 C2 C1 131.8(3) . . . . ?
C3 N2 C2 C1 -106.9(3) . . . . ?
Fe1 N2 C2 C1 21.6(3) . . . . ?
N1 C1 C2 N2 -50.9(3) . . . . ?
C6 N2 C3 C4 -179.5(2) . . . . ?
C2 N2 C3 C4 57.4(3) . . . . ?
Fe1 N2 C3 C4 -67.6(3) . . . . ?
C6 N2 C3 C5 54.4(3) . . . . ?
C2 N2 C3 C5 -68.7(3) . . . . ?
Fe1 N2 C3 C5 166.3(2) . . . . ?
O5 S1 O4 Fe1 -79.3(2) . . . . ?
O6 S1 O4 Fe1 58.7(2) . . . . ?
C24 S1 O4 Fe1 169.4(2) . . . . ?
C2 N2 C6 C7 -63.6(3) . . . . ?
C3 N2 C6 C7 172.8(2) . . . . ?
Fe1 N2 C6 C7 51.5(2) . . . . ?
C11 N3 C7 C6 129.5(2) . . . . ?
C8 N3 C7 C6 -107.5(3) . . . . ?
Fe1 N3 C7 C6 19.7(3) . . . . ?
N2 C6 C7 N3 -51.5(3) . . . . ?
C11 N3 C8 C9 -171.1(2) . . . . ?
C7 N3 C8 C9 64.4(3) . . . . ?
Fe1 N3 C8 C9 -58.7(3) . . . . ?
C11 N3 C8 C10 62.7(3) . . . . ?
C7 N3 C8 C10 -61.8(3) . . . . ?
Fe1 N3 C8 C10 175.08(19) . . . . ?
C7 N3 C11 C12 -63.4(3) . . . . ?
C8 N3 C11 C12 171.9(2) . . . . ?
Fe1 N3 C11 C12 50.6(2) . . . . ?
C1 N1 C12 C11 130.5(2) . . . . ?
C13 N1 C12 C11 -109.0(3) . . . . ?
Fe1 N1 C12 C11 20.0(3) . . . . ?
N3 C11 C12 N1 -51.3(3) . . . . ?
C1 N1 C13 C14 -179.6(2) . . . . ?
C12 N1 C13 C14 58.4(3) . . . . ?
Fe1 N1 C13 C14 -65.0(3) . . . . ?
C1 N1 C13 C15 54.6(3) . . . . ?
C12 N1 C13 C15 -67.3(3) . . . . ?
Fe1 N1 C13 C15 169.2(2) . . . . ?
Fe1 O1 C16 O2 -179.2(3) . . . . ?
Fe1 O1 C16 C17 0.8(3) . . . . ?
Fe1 O3 C17 C18 -165.1(2) . . . . ?
Fe1 O3 C17 C16 14.0(3) . . . . ?
O2 C16 C17 O3 169.5(3) . . . . ?
O1 C16 C17 O3 -10.5(4) . . . . ?
O2 C16 C17 C18 -11.4(5) . . . . ?
O1 C16 C17 C18 168.5(3) . . . . ?
O3 C17 C18 C23 21.8(4) . . . . ?
C16 C17 C18 C23 -157.2(3) . . . . ?
O3 C17 C18 C19 -158.7(3) . . . . ?
C16 C17 C18 C19 22.2(4) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 -179.8(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C18 0.5(5) . . . . ?
C19 C18 C23 C22 -0.1(4) . . . . ?
C17 C18 C23 C22 179.3(3) . . . . ?
O5 S1 C24 F3 177.3(2) . . . . ?
O6 S1 C24 F3 55.3(3) . . . . ?
O4 S1 C24 F3 -63.2(3) . . . . ?
O5 S1 C24 F2 56.8(3) . . . . ?
O6 S1 C24 F2 -65.1(3) . . . . ?
O4 S1 C24 F2 176.3(2) . . . . ?
O5 S1 C24 F1 -63.4(2) . . . . ?
O6 S1 C24 F1 174.6(2) . . . . ?
O4 S1 C24 F1 56.1(2) . . . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_BSL1P94_2on
_database_code_depnum_ccdc_archive 'CCDC 2026907'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Serveis Tecnics de Recerca, Universitat de Girona
Spain
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H41 Fe N4 O2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C27 H44 F3 Fe N5 O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         663.58

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8333(8)
_cell_length_b                   12.2736(8)
_cell_length_c                   13.0120(9)
_cell_angle_alpha                79.726(2)
_cell_angle_beta                 74.064(2)
_cell_angle_gamma                81.746(2)
_cell_volume                     1628.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9148
_cell_measurement_theta_min      3.3095
_cell_measurement_theta_max      28.2324
_cell_measurement_temperature    180.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless-yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700

_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      180.(2)

_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            37748
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             7986
_reflns_number_gt                6803
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1385
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_number_reflns         7986
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.8617P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.29735(3) 0.35594(3) 0.37276(2) 0.02236(10) Uani d . . . 1.0 . .
O O20 0.34495(18) 0.30722(16) 0.52030(14) 0.0364(4) Uani d . . . 1.0 . .
O O22 0.13843(18) 0.31599(16) 0.53303(14) 0.0367(4) Uani d . . . 1.0 . .
N N2 0.36421(19) 0.18166(16) 0.32945(16) 0.0289(4) Uani d . . . 1.0 . .
N N5 0.48327(18) 0.39348(16) 0.25867(15) 0.0257(4) Uani d . . . 1.0 . .
N N8 0.23086(17) 0.37125(16) 0.22403(14) 0.0227(4) Uani d . . . 1.0 . .
C C3 0.5053(2) 0.1856(2) 0.3063(2) 0.0344(5) Uani d . . . 1.0 . .
H H3A 0.549883 0.117275 0.276814 0.041 Uiso calc U . R 1.0 . .
H H3B 0.528139 0.186032 0.374819 0.041 Uiso calc U . R 1.0 . .
C C31 0.1683(3) 0.7318(2) 0.4256(2) 0.0351(5) Uani d . . . 1.0 . .
H H31A 0.216795 0.781535 0.365199 0.053 Uiso calc U . R 1.0 . .
H H31B 0.184688 0.743386 0.493105 0.053 Uiso calc U . R 1.0 . .
H H31C 0.075914 0.747907 0.430039 0.053 Uiso calc U . R 1.0 . .
C C30 0.2092(2) 0.6172(2) 0.40853(17) 0.0259(5) Uani d . . . 1.0 . .
C C4 0.5543(2) 0.2863(2) 0.2268(2) 0.0317(5) Uani d . . . 1.0 . .
H H4A 0.647065 0.287506 0.221373 0.038 Uiso calc U . R 1.0 . .
H H4B 0.545783 0.279151 0.154524 0.038 Uiso calc U . R 1.0 . .
C C6 0.4366(2) 0.4635(2) 0.16828(18) 0.0290(5) Uani d . . . 1.0 . .
H H6A 0.511637 0.47777 0.105757 0.035 Uiso calc U . R 1.0 . .
H H6B 0.397164 0.536157 0.190955 0.035 Uiso calc U . R 1.0 . .
C C7 0.3395(2) 0.4126(2) 0.13260(17) 0.0284(5) Uani d . . . 1.0 . .
H H7A 0.303409 0.468801 0.081078 0.034 Uiso calc U . R 1.0 . .
H H7B 0.384202 0.349706 0.093947 0.034 Uiso calc U . R 1.0 . .
C C9 0.2107(2) 0.2562(2) 0.2154(2) 0.0312(5) Uani d . . . 1.0 . .
H H9A 0.196697 0.255132 0.143561 0.037 Uiso calc U . R 1.0 . .
H H9B 0.13211 0.233661 0.270826 0.037 Uiso calc U . R 1.0 . .
C C10 0.3249(3) 0.1729(2) 0.2306(2) 0.0329(5) Uani d . . . 1.0 . .
H H10A 0.301849 0.096674 0.235331 0.04 Uiso calc U . R 1.0 . .
H H10B 0.398749 0.185787 0.166753 0.04 Uiso calc U . R 1.0 . .
C C11 0.3217(3) 0.0884(2) 0.4201(2) 0.0391(6) Uani d . . . 1.0 . .
H H11 0.338625 0.107438 0.486215 0.047 Uiso calc U . R 1.0 . .
C C12 0.1783(3) 0.0806(3) 0.4444(3) 0.0488(7) Uani d . . . 1.0 . .
H H12A 0.131813 0.154419 0.452966 0.073 Uiso calc U . R 1.0 . .
H H12B 0.150956 0.029165 0.511293 0.073 Uiso calc U . R 1.0 . .
H H12C 0.159138 0.053255 0.384729 0.073 Uiso calc U . R 1.0 . .
C C13 0.3962(4) -0.0254(2) 0.4009(3) 0.0545(8) Uani d . . . 1.0 . .
H H13A 0.385869 -0.045124 0.334199 0.082 Uiso calc U . R 1.0 . .
H H13B 0.362443 -0.081797 0.461864 0.082 Uiso calc U . R 1.0 . .
H H13C 0.487902 -0.021864 0.394342 0.082 Uiso calc U . R 1.0 . .
C C14 0.5657(2) 0.4616(2) 0.2938(2) 0.0342(5) Uani d . . . 1.0 . .
H H14 0.510001 0.529791 0.316783 0.041 Uiso calc U . R 1.0 . .
C C15 0.6808(3) 0.5008(3) 0.2025(3) 0.0487(7) Uani d . . . 1.0 . .
H H15A 0.733184 0.43623 0.172683 0.073 Uiso calc U . R 1.0 . .
H H15B 0.73348 0.540442 0.23102 0.073 Uiso calc U . R 1.0 . .
H H15C 0.649258 0.550794 0.14549 0.073 Uiso calc U . R 1.0 . .
C C16 0.6118(3) 0.4006(3) 0.3910(2) 0.0439(7) Uani d . . . 1.0 . .
H H16A 0.674615 0.337609 0.369483 0.066 Uiso calc U . R 1.0 . .
H H16B 0.538092 0.373255 0.447695 0.066 Uiso calc U . R 1.0 . .
H H16C 0.652545 0.451659 0.418453 0.066 Uiso calc U . R 1.0 . .
C C17 0.1100(2) 0.4503(2) 0.22348(17) 0.0252(4) Uani d . . . 1.0 . .
H H17 0.13347 0.527108 0.219368 0.03 Uiso calc U . R 1.0 . .
C C18 0.0051(2) 0.4270(2) 0.32813(19) 0.0291(5) Uani d . . . 1.0 . .
H H18A -0.065821 0.486683 0.330608 0.044 Uiso calc U . R 1.0 . .
H H18B 0.041203 0.42375 0.39004 0.044 Uiso calc U . R 1.0 . .
H H18C -0.027406 0.355783 0.330918 0.044 Uiso calc U . R 1.0 . .
C C19 0.0565(3) 0.4501(3) 0.1261(2) 0.0384(6) Uani d . . . 1.0 . .
H H19A 0.126741 0.456317 0.059843 0.058 Uiso calc U . R 1.0 . .
H H19B -0.009211 0.513371 0.12168 0.058 Uiso calc U . R 1.0 . .
H H19C 0.017804 0.380626 0.134361 0.058 Uiso calc U . R 1.0 . .
C C21 0.2303(3) 0.29805(19) 0.57658(18) 0.0292(5) Uani d . . . 1.0 . .
C C23 0.2067(2) 0.2646(2) 0.69652(18) 0.0296(5) Uani d . . . 1.0 . .
C C24 0.0823(3) 0.2700(2) 0.7623(2) 0.0373(6) Uani d . . . 1.0 . .
H H24 0.011184 0.293062 0.731395 0.045 Uiso calc U . R 1.0 . .
C C25 0.0613(3) 0.2415(3) 0.8738(2) 0.0490(7) Uani d . . . 1.0 . .
H H25 -0.02397 0.246093 0.919214 0.059 Uiso calc U . R 1.0 . .
C C26 0.1644(4) 0.2068(3) 0.9175(2) 0.0534(8) Uani d . . . 1.0 . .
H H26 0.150023 0.186812 0.993505 0.064 Uiso calc U . R 1.0 . .
C C27 0.2879(4) 0.2007(3) 0.8530(3) 0.0530(8) Uani d . . . 1.0 . .
H H27 0.358284 0.176274 0.884524 0.064 Uiso calc U . R 1.0 . .
C C28 0.3108(3) 0.2300(2) 0.7414(2) 0.0388(6) Uani d . . . 1.0 . .
H H28 0.396394 0.226379 0.696595 0.047 Uiso calc U . R 1.0 . .
N N1N 0.8707(4) 0.1656(3) 0.3208(4) 0.0888(12) Uani d . . . 1.0 . .
C C2N 0.8771(3) 0.1093(3) 0.2623(3) 0.0509(8) Uani d . . . 1.0 . .
N N29 0.2404(2) 0.52771(18) 0.39537(16) 0.0298(4) Uani d . . . 1.0 . .
C C3N 0.8826(6) 0.0374(6) 0.1860(5) 0.125(2) Uani d . . . 1.0 . .
H H3NA 0.906957 0.078285 0.112652 0.187 Uiso calc U . R 1.0 . .
H H3NB 0.797813 0.010855 0.198758 0.187 Uiso calc U . R 1.0 . .
H H3NC 0.946814 -0.026255 0.194019 0.187 Uiso calc U . R 1.0 . .
S S1S 0.3155(2) 0.76128(13) 0.07154(13) 0.0535(6) Uani d . P . 0.607(4) A 1
O O2S 0.2394(12) 0.7102(8) 0.1615(11) 0.073(2) Uani d . P . 0.607(4) A 1
O O3S 0.2469(5) 0.7575(7) -0.0056(5) 0.114(3) Uani d . P . 0.607(4) A 1
O O4S 0.459(2) 0.7513(11) 0.0372(12) 0.077(4) Uani d . P . 0.607(4) A 1
F F6S 0.3746(6) 0.9491(5) -0.0408(7) 0.134(3) Uani d . P . 0.607(4) A 1
F F7S 0.3799(7) 0.9247(9) 0.1350(10) 0.181(5) Uani d . P . 0.607(4) A 1
F F8S 0.1987(9) 0.9580(7) 0.0828(7) 0.131(4) Uani d . P . 0.607(4) A 1
C C5S 0.3068(6) 0.9096(4) 0.0637(6) 0.1033(19) Uani d . . . 1.0 . .
S S1' 0.35641(17) 0.78207(16) 0.1157(2) 0.0358(6) Uani d . P . 0.393(4) A 2
O O2' 0.260(2) 0.7362(14) 0.1775(19) 0.073(2) Uani d . P . 0.393(4) A 2
O O3' 0.3872(7) 0.8021(11) 0.2071(5) 0.096(3) Uani d . P . 0.393(4) A 2
O O4' 0.454(3) 0.7196(16) 0.0358(13) 0.061(5) Uani d . P . 0.393(4) A 2
F F6' 0.3608(10) 0.9904(6) 0.0443(10) 0.101(3) Uani d . P . 0.393(4) A 2
F F7' 0.1881(11) 0.9468(10) 0.1520(11) 0.114(4) Uani d . P . 0.393(4) A 2
F F8' 0.2482(14) 0.9054(10) -0.0213(12) 0.164(6) Uani d . P . 0.393(4) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O20 . 2.0868(18) ?
Fe1 N29 . 2.159(2) ?
Fe1 N5 . 2.203(2) ?
Fe1 N8 . 2.2127(18) ?
Fe1 N2 . 2.276(2) ?
Fe1 O22 . 2.3366(19) ?
O20 C21 . 1.266(3) ?
O22 C21 . 1.250(3) ?
N2 C3 . 1.481(3) ?
N2 C10 . 1.487(3) ?
N2 C11 . 1.511(3) ?
N5 C6 . 1.490(3) ?
N5 C4 . 1.491(3) ?
N5 C14 . 1.510(3) ?
N8 C9 . 1.488(3) ?
N8 C7 . 1.498(3) ?
N8 C17 . 1.515(3) ?
C3 C4 . 1.519(4) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C31 C30 . 1.450(3) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C30 N29 . 1.131(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C6 C7 . 1.508(3) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C9 C10 . 1.521(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.511(4) ?
C11 C13 . 1.535(4) ?
C11 H11 . 1.0 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C16 . 1.520(4) ?
C14 C15 . 1.534(4) ?
C14 H14 . 1.0 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.527(3) ?
C17 C19 . 1.532(3) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C23 . 1.501(3) ?
C23 C24 . 1.383(4) ?
C23 C28 . 1.389(4) ?
C24 C25 . 1.392(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.371(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.370(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.393(4) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
N1N C2N . 1.099(5) ?
C2N C3N . 1.426(6) ?
C3N H3NA . 0.98 ?
C3N H3NB . 0.98 ?
C3N H3NC . 0.98 ?
S1S O2S . 1.342(13) ?
S1S O3S . 1.413(7) ?
S1S O4S . 1.49(2) ?
S1S C5S . 1.796(5) ?
F6S C5S . 1.393(9) ?
F7S C5S . 1.425(10) ?
F8S C5S . 1.216(9) ?
C5S F6' . 1.178(9) ?
C5S F8' . 1.430(12) ?
C5S F7' . 1.545(13) ?
C5S S1' . 1.667(5) ?
S1' O2' . 1.27(2) ?
S1' O3' . 1.390(8) ?
S1' O4' . 1.497(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O20 Fe1 N29 . . 95.06(7) ?
O20 Fe1 N5 . . 103.31(7) ?
N29 Fe1 N5 . . 93.12(7) ?
O20 Fe1 N8 . . 167.40(7) ?
N29 Fe1 N8 . . 94.95(7) ?
N5 Fe1 N8 . . 83.76(7) ?
O20 Fe1 N2 . . 90.24(7) ?
N29 Fe1 N2 . . 173.80(7) ?
N5 Fe1 N2 . . 82.52(7) ?
N8 Fe1 N2 . . 80.24(7) ?
O20 Fe1 O22 . . 58.91(7) ?
N29 Fe1 O22 . . 85.11(7) ?
N5 Fe1 O22 . . 161.76(7) ?
N8 Fe1 O22 . . 114.48(7) ?
N2 Fe1 O22 . . 100.41(7) ?
C21 O20 Fe1 . . 95.72(15) ?
C21 O22 Fe1 . . 84.72(15) ?
C3 N2 C10 . . 111.4(2) ?
C3 N2 C11 . . 109.99(19) ?
C10 N2 C11 . . 112.4(2) ?
C3 N2 Fe1 . . 98.92(14) ?
C10 N2 Fe1 . . 108.55(14) ?
C11 N2 Fe1 . . 114.81(15) ?
C6 N5 C4 . . 111.66(18) ?
C6 N5 C14 . . 107.57(19) ?
C4 N5 C14 . . 112.24(18) ?
C6 N5 Fe1 . . 100.01(13) ?
C4 N5 Fe1 . . 107.74(15) ?
C14 N5 Fe1 . . 117.02(14) ?
C9 N8 C7 . . 110.20(18) ?
C9 N8 C17 . . 111.46(17) ?
C7 N8 C17 . . 109.39(17) ?
C9 N8 Fe1 . . 105.34(13) ?
C7 N8 Fe1 . . 106.19(13) ?
C17 N8 Fe1 . . 114.06(13) ?
N2 C3 C4 . . 113.70(19) ?
N2 C3 H3A . . 108.8 ?
C4 C3 H3A . . 108.8 ?
N2 C3 H3B . . 108.8 ?
C4 C3 H3B . . 108.8 ?
H3A C3 H3B . . 107.7 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N29 C30 C31 . . 179.7(3) ?
N5 C4 C3 . . 112.9(2) ?
N5 C4 H4A . . 109.0 ?
C3 C4 H4A . . 109.0 ?
N5 C4 H4B . . 109.0 ?
C3 C4 H4B . . 109.0 ?
H4A C4 H4B . . 107.8 ?
N5 C6 C7 . . 114.2(2) ?
N5 C6 H6A . . 108.7 ?
C7 C6 H6A . . 108.7 ?
N5 C6 H6B . . 108.7 ?
C7 C6 H6B . . 108.7 ?
H6A C6 H6B . . 107.6 ?
N8 C7 C6 . . 113.49(18) ?
N8 C7 H7A . . 108.9 ?
C6 C7 H7A . . 108.9 ?
N8 C7 H7B . . 108.9 ?
C6 C7 H7B . . 108.9 ?
H7A C7 H7B . . 107.7 ?
N8 C9 C10 . . 112.13(19) ?
N8 C9 H9A . . 109.2 ?
C10 C9 H9A . . 109.2 ?
N8 C9 H9B . . 109.2 ?
C10 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
N2 C10 C9 . . 112.29(19) ?
N2 C10 H10A . . 109.1 ?
C9 C10 H10A . . 109.1 ?
N2 C10 H10B . . 109.1 ?
C9 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.9 ?
N2 C11 C12 . . 111.4(2) ?
N2 C11 C13 . . 114.0(2) ?
C12 C11 C13 . . 110.1(3) ?
N2 C11 H11 . . 107.0 ?
C12 C11 H11 . . 107.0 ?
C13 C11 H11 . . 107.0 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N5 C14 C16 . . 112.1(2) ?
N5 C14 C15 . . 113.2(2) ?
C16 C14 C15 . . 110.1(2) ?
N5 C14 H14 . . 107.0 ?
C16 C14 H14 . . 107.0 ?
C15 C14 H14 . . 107.0 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N8 C17 C18 . . 111.44(18) ?
N8 C17 C19 . . 113.45(19) ?
C18 C17 C19 . . 110.02(19) ?
N8 C17 H17 . . 107.2 ?
C18 C17 H17 . . 107.2 ?
C19 C17 H17 . . 107.2 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O22 C21 O20 . . 120.6(2) ?
O22 C21 C23 . . 120.5(2) ?
O20 C21 C23 . . 118.8(2) ?
C24 C23 C28 . . 120.1(2) ?
C24 C23 C21 . . 120.4(2) ?
C28 C23 C21 . . 119.5(2) ?
C23 C24 C25 . . 120.1(3) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C26 C25 C24 . . 119.5(3) ?
C26 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C27 C26 C25 . . 120.8(3) ?
C27 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C26 C27 C28 . . 120.4(3) ?
C26 C27 H27 . . 119.8 ?
C28 C27 H27 . . 119.8 ?
C23 C28 C27 . . 119.1(3) ?
C23 C28 H28 . . 120.5 ?
C27 C28 H28 . . 120.5 ?
N1N C2N C3N . . 178.7(5) ?
C30 N29 Fe1 . . 179.0(2) ?
C2N C3N H3NA . . 109.5 ?
C2N C3N H3NB . . 109.5 ?
H3NA C3N H3NB . . 109.5 ?
C2N C3N H3NC . . 109.5 ?
H3NA C3N H3NC . . 109.5 ?
H3NB C3N H3NC . . 109.5 ?
O2S S1S O3S . . 101.3(5) ?
O2S S1S O4S . . 127.9(8) ?
O3S S1S O4S . . 118.7(6) ?
O2S S1S C5S . . 114.7(5) ?
O3S S1S C5S . . 98.7(4) ?
O4S S1S C5S . . 91.9(6) ?
F8S C5S F6S . . 109.5(7) ?
F8S C5S F7S . . 113.4(8) ?
F6S C5S F7S . . 107.2(7) ?
F6' C5S F8' . . 109.6(9) ?
F6' C5S F7' . . 98.8(8) ?
F8' C5S F7' . . 101.0(9) ?
F6' C5S S1' . . 127.8(7) ?
F8' C5S S1' . . 110.8(6) ?
F7' C5S S1' . . 104.4(6) ?
F8S C5S S1S . . 115.8(6) ?
F6S C5S S1S . . 106.3(5) ?
F7S C5S S1S . . 104.1(6) ?
O2' S1' O3' . . 88.3(10) ?
O2' S1' O4' . . 120.4(13) ?
O3' S1' O4' . . 119.6(11) ?
O2' S1' C5S . . 109.0(10) ?
O3' S1' C5S . . 101.9(6) ?
O4' S1' C5S . . 113.9(7) ?

####################################################################### 
# 
# 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_jsl2p150
_database_code_depnum_ccdc_archive 'CCDC 2026908'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona'
;Serveis Tecnics de Recerca, Universitat de Girona
Spain
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2020-10-27 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         'C52 H88 Cl Fe2 N6 O6, Cl O4'
_chemical_formula_sum            'C52 H88 Cl2 Fe2 N6 O10'
_chemical_formula_weight         1139.88

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.832(3)
_cell_length_b                   15.977(3)
_cell_length_c                   30.509(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.773(4)
_cell_angle_gamma                90
_cell_volume                     6182(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5034
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.896233
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92149
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14171
_reflns_number_gt                10559
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+17.1042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14171
_refine_ls_number_parameters     713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2127
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.54486(5) 0.52155(4) 0.35027(2) 0.01920(15) Uani 1 1 d . . . . .
Cl1 Cl 0.54623(8) 0.62439(6) 0.40999(3) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.6499(2) 0.59172(19) 0.31824(10) 0.0256(6) Uani 1 1 d . . . . .
N1 N 0.6826(3) 0.4448(2) 0.38349(12) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.7275(5) 0.4093(4) 0.34449(18) 0.0259(9) Uani 0.755(6) 1 d . . P A 1
H1A H 0.761176 0.453691 0.330068 0.031 Uiso 0.755(6) 1 calc R U P A 1
H1B H 0.780708 0.367748 0.354902 0.031 Uiso 0.755(6) 1 calc R U P A 1
C1' C 0.6878(15) 0.3706(11) 0.3537(6) 0.0259(9) Uani 0.245(6) 1 d . . P A 2
H1'A H 0.762012 0.358798 0.353778 0.031 Uiso 0.245(6) 1 calc R U P A 2
H1'B H 0.659259 0.323457 0.367958 0.031 Uiso 0.245(6) 1 calc R U P A 2
Fe2 Fe 0.52028(5) 0.75595(4) 0.36729(2) 0.01883(15) Uani 1 1 d . . . . .
O2 O 0.6492(2) 0.72975(18) 0.33390(10) 0.0253(6) Uani 1 1 d . . . . .
N2 N 0.5440(3) 0.4180(2) 0.29996(12) 0.0253(8) Uani 1 1 d . . . . .
C2 C 0.6425(4) 0.3697(4) 0.31163(17) 0.0397(12) Uani 1 1 d . . . . .
H2A H 0.671108 0.358709 0.284540 0.048 Uiso 0.755(6) 1 d R U P A 1
H2B H 0.624756 0.316107 0.323461 0.048 Uiso 0.755(6) 1 d R U P A 1
H2C H 0.692779 0.389460 0.293713 0.048 Uiso 0.245(6) 1 d R U P A 2
H2D H 0.626935 0.312509 0.303513 0.048 Uiso 0.245(6) 1 d R U P A 2
N3 N 0.4570(3) 0.4252(2) 0.38178(12) 0.0261(8) Uani 1 1 d . . . . .
O3 O 0.8737(3) 0.6817(3) 0.34329(12) 0.0434(9) Uani 1 1 d . . . . .
C3 C 0.5412(6) 0.4545(3) 0.25523(17) 0.0504(15) Uani 1 1 d . . . . .
H3A H 0.606477 0.484991 0.254941 0.060 Uiso 1 1 calc R U . . .
H3B H 0.484291 0.494977 0.250637 0.060 Uiso 1 1 calc R U . . .
O4 O 0.4069(2) 0.56751(19) 0.31192(10) 0.0268(7) Uani 1 1 d . . . . .
N4 N 0.3989(3) 0.8094(3) 0.40380(13) 0.0301(9) Uani 1 1 d . . . . .
C4 C 0.5269(4) 0.3940(3) 0.21536(16) 0.0401(12) Uani 1 1 d . . . . .
H4A H 0.536393 0.336771 0.226898 0.048 Uiso 1 1 calc R U . . .
O5 O 0.4053(3) 0.7077(2) 0.31772(11) 0.0320(7) Uani 1 1 d . . . . .
N5 N 0.6255(3) 0.8345(2) 0.41519(12) 0.0269(8) Uani 1 1 d . . . . .
C5 C 0.4197(5) 0.3993(6) 0.1878(2) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.417130 0.363405 0.162399 0.115 Uiso 1 1 calc R U . . .
H5B H 0.406107 0.455972 0.178103 0.115 Uiso 1 1 calc R U . . .
H5C H 0.367180 0.381930 0.205185 0.115 Uiso 1 1 calc R U . . .
N6 N 0.4942(3) 0.8800(2) 0.33248(12) 0.0256(8) Uani 1 1 d . . . . .
O6 O 0.1983(3) 0.6396(3) 0.26230(12) 0.0460(10) Uani 1 1 d . . . . .
C6 C 0.6110(5) 0.4105(5) 0.1874(2) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.601057 0.374110 0.162039 0.100 Uiso 1 1 calc R U . . .
H6B H 0.678955 0.400272 0.204508 0.100 Uiso 1 1 calc R U . . .
H6C H 0.606832 0.467704 0.177644 0.100 Uiso 1 1 calc R U . . .
C7 C 0.4503(4) 0.3695(3) 0.30505(17) 0.0393(12) Uani 1 1 d . . . . .
H7A H 0.451961 0.317414 0.288803 0.047 Uiso 0.755(6) 1 d R U P A 1
H7B H 0.388304 0.400278 0.291812 0.047 Uiso 0.755(6) 1 d R U P A 1
H7C H 0.471095 0.311729 0.305356 0.047 Uiso 0.245(6) 1 d R U P A 2
H7D H 0.401775 0.377719 0.278196 0.047 Uiso 0.245(6) 1 d R U P A 2
C8 C 0.4402(5) 0.3498(4) 0.3516(2) 0.0278(13) Uani 0.755(6) 1 d . . P A 1
H8A H 0.491287 0.307038 0.362473 0.033 Uiso 0.755(6) 1 calc R U P A 1
H8B H 0.370436 0.327128 0.352523 0.033 Uiso 0.755(6) 1 calc R U P A 1
C8' C 0.3861(16) 0.3806(12) 0.3431(6) 0.0278(13) Uani 0.245(6) 1 d . . P A 2
H8'A H 0.363860 0.326529 0.352751 0.033 Uiso 0.245(6) 1 calc R U P A 2
H8'B H 0.323731 0.413966 0.333271 0.033 Uiso 0.245(6) 1 calc R U P A 2
C9 C 0.3619(4) 0.4608(3) 0.39556(19) 0.0390(12) Uani 1 1 d . . . . .
H9A H 0.315250 0.477493 0.368912 0.047 Uiso 1 1 calc R U . . .
H9B H 0.382518 0.511549 0.412115 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2968(4) 0.4075(3) 0.42365(15) 0.0333(11) Uani 1 1 d . . . . .
H10A H 0.318106 0.348896 0.421669 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3157(7) 0.4332(5) 0.47220(19) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.274100 0.398653 0.488599 0.111 Uiso 1 1 calc R U . . .
H11B H 0.295790 0.490765 0.474756 0.111 Uiso 1 1 calc R U . . .
H11C H 0.388983 0.426582 0.483887 0.111 Uiso 1 1 calc R U . . .
C12 C 0.1810(4) 0.4145(4) 0.4047(2) 0.0534(16) Uani 1 1 d . . . . .
H12A H 0.140074 0.382547 0.422593 0.080 Uiso 1 1 calc R U . . .
H12B H 0.169661 0.393208 0.374914 0.080 Uiso 1 1 calc R U . . .
H12C H 0.159773 0.472115 0.404542 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5370(5) 0.4030(4) 0.4223(2) 0.0259(9) Uani 0.755(6) 1 d . . P A 1
H13A H 0.542410 0.449505 0.442978 0.031 Uiso 0.755(6) 1 calc R U P A 1
H13B H 0.511065 0.355038 0.436939 0.031 Uiso 0.755(6) 1 calc R U P A 1
C13' C 0.5149(16) 0.3734(13) 0.4109(7) 0.0259(9) Uani 0.245(6) 1 d . . P A 2
H13C H 0.521841 0.319148 0.397275 0.031 Uiso 0.245(6) 1 calc R U P A 2
H13D H 0.480891 0.365569 0.436845 0.031 Uiso 0.245(6) 1 calc R U P A 2
C14 C 0.6461(5) 0.3828(4) 0.4121(2) 0.0264(13) Uani 0.755(6) 1 d . . P A 1
H14A H 0.695046 0.379904 0.439614 0.032 Uiso 0.755(6) 1 calc R U P A 1
H14B H 0.644774 0.328450 0.397913 0.032 Uiso 0.755(6) 1 calc R U P A 1
C14' C 0.6224(17) 0.4126(14) 0.4239(7) 0.0264(13) Uani 0.245(6) 1 d . . P A 2
H14C H 0.667508 0.372114 0.441314 0.032 Uiso 0.245(6) 1 calc R U P A 2
H14D H 0.614859 0.459998 0.443069 0.032 Uiso 0.245(6) 1 calc R U P A 2
C15 C 0.7654(4) 0.5020(3) 0.40634(17) 0.0344(11) Uani 1 1 d . . . . .
H15A H 0.739751 0.522490 0.432650 0.041 Uiso 1 1 calc R U . . .
H15B H 0.767926 0.549867 0.386968 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8780(5) 0.4749(4) 0.4208(2) 0.0541(16) Uani 1 1 d . . . . .
H16A H 0.904135 0.467008 0.392547 0.065 Uiso 1 1 calc R U . . .
C17 C 0.9423(4) 0.5447(4) 0.44093(17) 0.0465(14) Uani 1 1 d . . . . .
H17A H 0.932799 0.592252 0.421490 0.070 Uiso 1 1 calc R U . . .
H17B H 1.015221 0.528645 0.445671 0.070 Uiso 1 1 calc R U . . .
H17C H 0.920932 0.558963 0.468813 0.070 Uiso 1 1 calc R U . . .
C18 C 0.9000(5) 0.3910(5) 0.4433(3) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.974547 0.380713 0.448067 0.108 Uiso 1 1 calc R U . . .
H18B H 0.864786 0.347767 0.424869 0.108 Uiso 1 1 calc R U . . .
H18C H 0.874543 0.391432 0.471331 0.108 Uiso 1 1 calc R U . . .
C19 C 0.6895(3) 0.6637(3) 0.32239(13) 0.0213(8) Uani 1 1 d . . . . .
C20 C 0.8035(3) 0.6705(3) 0.31247(15) 0.0257(9) Uani 1 1 d . . . . .
C21 C 0.8221(3) 0.6607(3) 0.26613(15) 0.0249(9) Uani 1 1 d . . . . .
C22 C 0.7380(4) 0.6501(3) 0.23163(15) 0.0302(10) Uani 1 1 d . . . . .
H22A H 0.669231 0.648503 0.237724 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7572(4) 0.6421(3) 0.18841(16) 0.0355(11) Uani 1 1 d . . . . .
H23A H 0.701078 0.635383 0.165517 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8582(4) 0.6440(3) 0.17908(17) 0.0351(11) Uani 1 1 d . . . . .
H24A H 0.870373 0.638670 0.149938 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9423(4) 0.6539(3) 0.21302(17) 0.0322(11) Uani 1 1 d . . . . .
H25A H 1.010874 0.654756 0.206632 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9246(4) 0.6625(3) 0.25606(16) 0.0292(10) Uani 1 1 d . . . . .
H26A H 0.981319 0.669507 0.278671 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3760(3) 0.6393(3) 0.30048(14) 0.0261(9) Uani 1 1 d . . . . .
C28 C 0.2914(4) 0.6456(3) 0.25896(15) 0.0293(10) Uani 1 1 d . . . . .
C29 C 0.3304(4) 0.6607(3) 0.21626(15) 0.0297(10) Uani 1 1 d . . . . .
C30 C 0.2593(4) 0.6597(4) 0.17693(16) 0.0418(13) Uani 1 1 d . . . . .
H30A H 0.188651 0.647404 0.177519 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2933(5) 0.6767(5) 0.13715(19) 0.0609(19) Uani 1 1 d . . . . .
H31A H 0.245958 0.675537 0.110833 0.073 Uiso 1 1 calc R U . . .
C32 C 0.3996(5) 0.6958(5) 0.13665(19) 0.065(2) Uani 1 1 d . . . . .
H32A H 0.422580 0.707942 0.109880 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4701(5) 0.6968(4) 0.17514(18) 0.0496(15) Uani 1 1 d . . . . .
H33A H 0.540441 0.709903 0.174527 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4362(4) 0.6781(3) 0.21509(16) 0.0345(11) Uani 1 1 d . . . . .
H34A H 0.484323 0.677118 0.241165 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4594(4) 0.8204(3) 0.44882(15) 0.0358(11) Uani 1 1 d . . . . .
H35A H 0.475734 0.765838 0.462031 0.043 Uiso 1 1 calc R U . . .
H35B H 0.416154 0.850134 0.467166 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5608(5) 0.8683(3) 0.44818(16) 0.0387(12) Uani 1 1 d . . . . .
H36A H 0.544004 0.926495 0.441214 0.046 Uiso 1 1 calc R U . . .
H36B H 0.602366 0.866405 0.477513 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7156(4) 0.7840(3) 0.43772(16) 0.0345(11) Uani 1 1 d . . . . .
H37A H 0.743815 0.751736 0.415291 0.041 Uiso 1 1 calc R U . . .
H37B H 0.688385 0.744518 0.457306 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8078(4) 0.8324(4) 0.46513(17) 0.0399(12) Uani 1 1 d . . . . .
H38A H 0.783536 0.886542 0.474846 0.048 Uiso 0.678(9) 1 d R U P B 1
H38B H 0.839770 0.861827 0.443147 0.048 Uiso 0.322(9) 1 d R U P B 2
C39 C 0.8470(8) 0.7729(6) 0.5071(3) 0.054(2) Uani 0.678(9) 1 d . . P B 1
H39A H 0.878635 0.723260 0.497187 0.080 Uiso 0.678(9) 1 calc R U P B 1
H39B H 0.787799 0.757658 0.521195 0.080 Uiso 0.678(9) 1 calc R U P B 1
H39C H 0.897909 0.802247 0.527835 0.080 Uiso 0.678(9) 1 calc R U P B 1
C39' C 0.8865(16) 0.7782(13) 0.4835(6) 0.054(2) Uani 0.322(9) 1 d . . P B 2
H39D H 0.906964 0.743279 0.460693 0.080 Uiso 0.322(9) 1 calc R U P B 2
H39E H 0.860852 0.743930 0.505410 0.080 Uiso 0.322(9) 1 calc R U P B 2
H39F H 0.946348 0.809830 0.497244 0.080 Uiso 0.322(9) 1 calc R U P B 2
C40 C 0.9024(7) 0.8449(8) 0.4419(3) 0.064(3) Uani 0.678(9) 1 d . . P B 1
H40A H 0.883268 0.880115 0.416433 0.096 Uiso 0.678(9) 1 calc R U P B 1
H40B H 0.925869 0.791648 0.432594 0.096 Uiso 0.678(9) 1 calc R U P B 1
H40C H 0.958079 0.870880 0.461851 0.096 Uiso 0.678(9) 1 calc R U P B 1
C40' C 0.7857(13) 0.9043(10) 0.5000(5) 0.041(4) Uani 0.322(9) 1 d . . P B 2
H40D H 0.745293 0.948688 0.484378 0.061 Uiso 0.322(9) 1 calc R U P B 2
H40E H 0.851554 0.926180 0.514655 0.061 Uiso 0.322(9) 1 calc R U P B 2
H40F H 0.746978 0.880787 0.521571 0.061 Uiso 0.322(9) 1 calc R U P B 2
C41 C 0.6593(4) 0.9007(3) 0.38617(16) 0.0369(12) Uani 1 1 d . . . . .
H41A H 0.706798 0.876326 0.367826 0.044 Uiso 1 1 calc R U . . .
H41B H 0.697933 0.943342 0.404579 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5686(4) 0.9413(3) 0.35666(16) 0.0353(11) Uani 1 1 d . . . . .
H42A H 0.530522 0.976747 0.374580 0.042 Uiso 1 1 calc R U . . .
H42B H 0.596243 0.976656 0.335300 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5109(4) 0.8702(3) 0.28570(14) 0.0279(10) Uani 1 1 d . . . . .
H43A H 0.474186 0.819981 0.274078 0.033 Uiso 1 1 calc R U . . .
H43B H 0.585587 0.860583 0.285709 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4764(4) 0.9421(3) 0.25303(16) 0.0324(10) Uani 1 1 d . . . . .
H44A H 0.479913 0.994748 0.269702 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5539(4) 0.9470(3) 0.21976(17) 0.0399(12) Uani 1 1 d . . . . .
H45A H 0.531245 0.989507 0.198145 0.060 Uiso 1 1 calc R U . . .
H45B H 0.556310 0.893986 0.205173 0.060 Uiso 1 1 calc R U . . .
H45C H 0.622813 0.960674 0.235060 0.060 Uiso 1 1 calc R U . . .
C46 C 0.3651(4) 0.9316(4) 0.22826(18) 0.0451(13) Uani 1 1 d . . . . .
H46A H 0.348580 0.977487 0.208080 0.068 Uiso 1 1 calc R U . . .
H46B H 0.316101 0.930676 0.249090 0.068 Uiso 1 1 calc R U . . .
H46C H 0.360355 0.879997 0.211960 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3831(4) 0.8997(3) 0.33644(16) 0.0351(11) Uani 1 1 d . . . . .
H47A H 0.336998 0.862540 0.317208 0.042 Uiso 1 1 calc R U . . .
H47B H 0.367693 0.956571 0.326421 0.042 Uiso 1 1 calc R U . . .
C48 C 0.3602(4) 0.8908(4) 0.38332(18) 0.0427(13) Uani 1 1 d . . . . .
H48A H 0.393636 0.936414 0.401186 0.051 Uiso 1 1 calc R U . . .
H48B H 0.284745 0.894904 0.383188 0.051 Uiso 1 1 calc R U . . .
C49 C 0.3123(4) 0.7463(4) 0.4028(2) 0.0489(15) Uani 1 1 d . . . . .
H49A H 0.283969 0.739258 0.371697 0.059 Uiso 0.614(11) 1 d R U P C 1
H49B H 0.347133 0.693993 0.412184 0.059 Uiso 0.614(11) 1 d R U P C 1
H49C H 0.341050 0.690738 0.405320 0.059 Uiso 0.386(11) 1 d R U P C 2
H49D H 0.264139 0.750517 0.375540 0.059 Uiso 0.386(11) 1 d R U P C 2
C50 C 0.2207(7) 0.7508(6) 0.4261(4) 0.033(2) Uani 0.614(11) 1 d . . P C 1
H50A H 0.200710 0.809712 0.427983 0.039 Uiso 0.614(11) 1 calc R U P C 1
C50' C 0.2504(14) 0.7688(11) 0.4486(7) 0.045(4) Uani 0.386(11) 1 d . . P C 2
H50B H 0.301133 0.755936 0.475077 0.055 Uiso 0.386(11) 1 calc R U P C 2
C51 C 0.2481(7) 0.7163(6) 0.4739(3) 0.041(2) Uani 0.614(11) 1 d . . P C 1
H51A H 0.304451 0.748582 0.489948 0.062 Uiso 0.614(11) 1 calc R U P C 1
H51B H 0.269593 0.658839 0.472827 0.062 Uiso 0.614(11) 1 calc R U P C 1
H51C H 0.187149 0.719932 0.488569 0.062 Uiso 0.614(11) 1 calc R U P C 1
C51' C 0.2061(13) 0.8568(10) 0.4555(6) 0.053(5) Uani 0.386(11) 1 d . . P C 2
H51D H 0.172913 0.856792 0.481636 0.079 Uiso 0.386(11) 1 calc R U P C 2
H51E H 0.155202 0.871507 0.430233 0.079 Uiso 0.386(11) 1 calc R U P C 2
H51F H 0.262584 0.896754 0.458874 0.079 Uiso 0.386(11) 1 calc R U P C 2
C52 C 0.1249(7) 0.7025(9) 0.4027(4) 0.064(4) Uani 0.614(11) 1 d . . P C 1
H52A H 0.106498 0.723011 0.372949 0.096 Uiso 0.614(11) 1 calc R U P C 1
H52B H 0.066484 0.710165 0.418532 0.096 Uiso 0.614(11) 1 calc R U P C 1
H52C H 0.141812 0.644013 0.401922 0.096 Uiso 0.614(11) 1 calc R U P C 1
C52' C 0.1684(14) 0.7022(12) 0.4446(7) 0.063(6) Uani 0.386(11) 1 d . . P C 2
H52D H 0.137505 0.700091 0.471284 0.094 Uiso 0.386(11) 1 calc R U P C 2
H52E H 0.200111 0.649129 0.439933 0.094 Uiso 0.386(11) 1 calc R U P C 2
H52F H 0.114680 0.714354 0.419874 0.094 Uiso 0.386(11) 1 calc R U P C 2
Cl1S Cl 0.49372(11) 0.14542(7) 0.42859(4) 0.0361(3) Uani 1 1 d . . . . .
O1S O 0.4271(3) 0.2043(2) 0.44665(12) 0.0457(9) Uani 1 1 d . . . . .
O2S O 0.4589(3) 0.1326(3) 0.38260(12) 0.0615(13) Uani 1 1 d . . . . .
O3S O 0.5971(4) 0.1826(4) 0.43215(17) 0.0747(15) Uani 1 1 d . . . . .
O4S O 0.4990(7) 0.0705(3) 0.45233(18) 0.114(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 2.100(3) . ?
Fe1 O1 2.105(3) . ?
Fe1 N3 2.213(4) . ?
Fe1 N2 2.256(4) . ?
Fe1 N1 2.261(4) . ?
Fe1 Cl1 2.4517(11) . ?
Cl1 Fe2 2.4687(12) . ?
O1 C19 1.255(5) . ?
N1 C14 1.444(7) . ?
N1 C15 1.492(6) . ?
N1 C1' 1.501(18) . ?
N1 C1 1.509(6) . ?
N1 C14' 1.64(2) . ?
C1 C2 1.504(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1' C2 1.325(18) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
Fe2 O5 2.092(3) . ?
Fe2 O2 2.112(3) . ?
Fe2 N4 2.219(4) . ?
Fe2 N5 2.221(4) . ?
Fe2 N6 2.249(4) . ?
O2 C19 1.249(5) . ?
N2 C7 1.458(6) . ?
N2 C2 1.478(6) . ?
N2 C3 1.479(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
N3 C13' 1.35(2) . ?
N3 C9 1.466(6) . ?
N3 C8 1.513(7) . ?
N3 C13 1.525(7) . ?
N3 C8' 1.550(19) . ?
O3 C20 1.212(5) . ?
C3 C4 1.543(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O4 C27 1.246(5) . ?
N4 C35 1.481(6) . ?
N4 C48 1.494(6) . ?
N4 C49 1.498(7) . ?
C4 C6 1.498(8) . ?
C4 C5 1.502(8) . ?
C4 H4A 0.9800 . ?
O5 C27 1.246(5) . ?
N5 C41 1.485(6) . ?
N5 C37 1.490(6) . ?
N5 C36 1.499(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N6 C47 1.482(6) . ?
N6 C42 1.484(6) . ?
N6 C43 1.484(5) . ?
O6 C28 1.218(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.478(8) . ?
C7 C8' 1.533(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9599 . ?
C7 H7D 0.9597 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C9 C10 1.542(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.514(7) . ?
C10 C11 1.521(7) . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.514(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13' C14' 1.51(3) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15 C16 1.508(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.465(8) . ?
C16 C18 1.512(9) . ?
C16 H16A 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.543(6) . ?
C20 C21 1.477(6) . ?
C21 C26 1.396(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.384(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.373(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.540(6) . ?
C28 C29 1.485(6) . ?
C29 C34 1.391(7) . ?
C29 C30 1.393(7) . ?
C30 C31 1.378(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.401(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.369(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.388(7) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.513(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.548(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39' 1.38(2) . ?
C38 C40 1.508(10) . ?
C38 C39 1.613(10) . ?
C38 C40' 1.620(17) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9601 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41 C42 1.505(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.541(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C46 1.520(7) . ?
C44 C45 1.527(7) . ?
C44 H44A 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.510(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.465(10) . ?
C49 C50' 1.745(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9598 . ?
C49 H49D 0.9602 . ?
C50 C52 1.533(15) . ?
C50 C51 1.548(13) . ?
C50 H50A 0.9800 . ?
C50' C52' 1.49(3) . ?
C50' C51' 1.54(2) . ?
C50' H50B 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
Cl1S O4S 1.396(5) . ?
Cl1S O2S 1.421(4) . ?
Cl1S O1S 1.436(4) . ?
Cl1S O3S 1.442(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
O4 Fe1 O1 95.75(12) . . ?
O4 Fe1 N3 92.49(13) . . ?
O1 Fe1 N3 167.71(13) . . ?
O4 Fe1 N2 87.77(13) . . ?
O1 Fe1 N2 90.69(12) . . ?
N3 Fe1 N2 80.52(13) . . ?
O4 Fe1 N1 167.06(13) . . ?
O1 Fe1 N1 89.13(13) . . ?
N3 Fe1 N1 80.97(14) . . ?
N2 Fe1 N1 80.18(13) . . ?
O4 Fe1 Cl1 95.14(9) . . ?
O1 Fe1 Cl1 93.19(9) . . ?
N3 Fe1 Cl1 95.15(10) . . ?
N2 Fe1 Cl1 174.90(10) . . ?
N1 Fe1 Cl1 96.55(10) . . ?
Fe1 Cl1 Fe2 101.14(4) . . ?
C19 O1 Fe1 135.9(3) . . ?
C14 N1 C15 114.3(4) . . ?
C15 N1 C1' 132.3(8) . . ?
C14 N1 C1 114.7(4) . . ?
C15 N1 C1 105.5(4) . . ?
C15 N1 C14' 103.0(8) . . ?
C1' N1 C14' 106.2(11) . . ?
C14 N1 Fe1 109.8(3) . . ?
C15 N1 Fe1 109.2(3) . . ?
C1' N1 Fe1 105.1(7) . . ?
C1 N1 Fe1 102.5(3) . . ?
C14' N1 Fe1 94.7(8) . . ?
C2 C1 N1 111.0(4) . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1' N1 122.8(13) . . ?
C2 C1' H1'A 106.6 . . ?
N1 C1' H1'A 106.6 . . ?
C2 C1' H1'B 106.6 . . ?
N1 C1' H1'B 106.6 . . ?
H1'A C1' H1'B 106.6 . . ?
O5 Fe2 O2 95.52(13) . . ?
O5 Fe2 N4 91.90(15) . . ?
O2 Fe2 N4 168.32(14) . . ?
O5 Fe2 N5 167.09(14) . . ?
O2 Fe2 N5 89.28(13) . . ?
N4 Fe2 N5 81.64(15) . . ?
O5 Fe2 N6 86.87(13) . . ?
O2 Fe2 N6 91.04(12) . . ?
N4 Fe2 N6 80.34(13) . . ?
N5 Fe2 N6 81.05(14) . . ?
O5 Fe2 Cl1 95.23(9) . . ?
O2 Fe2 Cl1 91.91(8) . . ?
N4 Fe2 Cl1 96.40(10) . . ?
N5 Fe2 Cl1 96.59(10) . . ?
N6 Fe2 Cl1 176.20(10) . . ?
C19 O2 Fe2 133.7(3) . . ?
C7 N2 C2 112.7(4) . . ?
C7 N2 C3 113.8(4) . . ?
C2 N2 C3 109.1(4) . . ?
C7 N2 Fe1 103.7(3) . . ?
C2 N2 Fe1 107.7(3) . . ?
C3 N2 Fe1 109.6(3) . . ?
C1' C2 N2 117.4(9) . . ?
N2 C2 C1 116.6(4) . . ?
N2 C2 H2A 108.1 . . ?
C1 C2 H2A 108.3 . . ?
N2 C2 H2B 108.0 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C1' C2 H2C 108.3 . . ?
N2 C2 H2C 108.4 . . ?
C1' C2 H2D 107.7 . . ?
N2 C2 H2D 107.3 . . ?
H2C C2 H2D 107.3 . . ?
C13' N3 C9 116.7(9) . . ?
C9 N3 C8 115.9(4) . . ?
C9 N3 C13 110.2(4) . . ?
C8 N3 C13 109.0(4) . . ?
C13' N3 C8' 114.8(12) . . ?
C9 N3 C8' 88.8(8) . . ?
C13' N3 Fe1 116.5(9) . . ?
C9 N3 Fe1 110.9(3) . . ?
C8 N3 Fe1 108.9(3) . . ?
C13 N3 Fe1 101.0(3) . . ?
C8' N3 Fe1 105.5(7) . . ?
N2 C3 C4 117.6(4) . . ?
N2 C3 H3A 107.9 . . ?
C4 C3 H3A 107.9 . . ?
N2 C3 H3B 107.9 . . ?
C4 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C27 O4 Fe1 133.1(3) . . ?
C35 N4 C48 112.2(4) . . ?
C35 N4 C49 112.3(4) . . ?
C48 N4 C49 112.3(4) . . ?
C35 N4 Fe2 101.7(3) . . ?
C48 N4 Fe2 109.8(3) . . ?
C49 N4 Fe2 107.8(3) . . ?
C6 C4 C5 110.4(5) . . ?
C6 C4 C3 109.2(5) . . ?
C5 C4 C3 113.3(5) . . ?
C6 C4 H4A 107.9 . . ?
C5 C4 H4A 107.9 . . ?
C3 C4 H4A 107.9 . . ?
C27 O5 Fe2 139.7(3) . . ?
C41 N5 C37 112.6(4) . . ?
C41 N5 C36 112.7(4) . . ?
C37 N5 C36 110.8(4) . . ?
C41 N5 Fe2 102.3(3) . . ?
C37 N5 Fe2 110.4(3) . . ?
C36 N5 Fe2 107.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C47 N6 C42 111.9(4) . . ?
C47 N6 C43 112.5(4) . . ?
C42 N6 C43 111.8(4) . . ?
C47 N6 Fe2 103.0(3) . . ?
C42 N6 Fe2 108.0(3) . . ?
C43 N6 Fe2 109.2(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 114.2(4) . . ?
N2 C7 C8' 124.5(8) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.7 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N2 C7 H7C 106.3 . . ?
C8' C7 H7C 106.5 . . ?
N2 C7 H7D 105.9 . . ?
C8' C7 H7D 106.0 . . ?
H7C C7 H7D 106.5 . . ?
C7 C8 N3 113.0(4) . . ?
C7 C8 H8A 109.0 . . ?
N3 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
N3 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C7 C8' N3 108.0(12) . . ?
C7 C8' H8'A 110.1 . . ?
N3 C8' H8'A 110.1 . . ?
C7 C8' H8'B 110.1 . . ?
N3 C8' H8'B 110.1 . . ?
H8'A C8' H8'B 108.4 . . ?
N3 C9 C10 119.3(4) . . ?
N3 C9 H9A 107.5 . . ?
C10 C9 H9A 107.5 . . ?
N3 C9 H9B 107.5 . . ?
C10 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
C12 C10 C11 110.7(5) . . ?
C12 C10 C9 109.3(4) . . ?
C11 C10 C9 111.9(4) . . ?
C12 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 114.3(5) . . ?
C14 C13 H13A 108.7 . . ?
N3 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
N3 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C13' C14' 107.9(16) . . ?
N3 C13' H13C 110.1 . . ?
C14' C13' H13C 110.1 . . ?
N3 C13' H13D 110.1 . . ?
C14' C13' H13D 110.1 . . ?
H13C C13' H13D 108.4 . . ?
N1 C14 C13 112.0(5) . . ?
N1 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C13' C14' N1 116.6(15) . . ?
C13' C14' H14C 108.1 . . ?
N1 C14' H14C 108.1 . . ?
C13' C14' H14D 108.1 . . ?
N1 C14' H14D 108.1 . . ?
H14C C14' H14D 107.3 . . ?
N1 C15 C16 122.9(4) . . ?
N1 C15 H15A 106.6 . . ?
C16 C15 H15A 106.6 . . ?
N1 C15 H15B 106.6 . . ?
C16 C15 H15B 106.6 . . ?
H15A C15 H15B 106.6 . . ?
C17 C16 C15 110.9(5) . . ?
C17 C16 C18 115.5(5) . . ?
C15 C16 C18 119.4(6) . . ?
C17 C16 H16A 102.7 . . ?
C15 C16 H16A 102.7 . . ?
C18 C16 H16A 102.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 O1 128.6(4) . . ?
O2 C19 C20 116.2(4) . . ?
O1 C19 C20 115.2(4) . . ?
O3 C20 C21 123.3(4) . . ?
O3 C20 C19 118.2(4) . . ?
C21 C20 C19 118.4(4) . . ?
C26 C21 C22 118.8(4) . . ?
C26 C21 C20 120.2(4) . . ?
C22 C21 C20 121.0(4) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.5(5) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
O5 C27 O4 128.8(4) . . ?
O5 C27 C28 114.8(4) . . ?
O4 C27 C28 116.4(4) . . ?
O6 C28 C29 123.5(4) . . ?
O6 C28 C27 120.2(4) . . ?
C29 C28 C27 116.3(4) . . ?
C34 C29 C30 119.6(4) . . ?
C34 C29 C28 121.0(4) . . ?
C30 C29 C28 119.3(4) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C34 119.8(6) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 H34A 119.9 . . ?
C29 C34 H34A 119.9 . . ?
N4 C35 C36 112.2(4) . . ?
N4 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
N4 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
N5 C36 C35 113.1(4) . . ?
N5 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
N5 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N5 C37 C38 117.0(4) . . ?
N5 C37 H37A 108.0 . . ?
C38 C37 H37A 108.0 . . ?
N5 C37 H37B 108.0 . . ?
C38 C37 H37B 108.0 . . ?
H37A C37 H37B 107.3 . . ?
C39' C38 C37 110.9(9) . . ?
C40 C38 C37 114.5(5) . . ?
C40 C38 C39 106.0(7) . . ?
C37 C38 C39 104.7(5) . . ?
C39' C38 C40' 111.6(11) . . ?
C37 C38 C40' 120.8(7) . . ?
C40 C38 H38A 110.0 . . ?
C37 C38 H38A 110.6 . . ?
C39 C38 H38A 110.8 . . ?
C39' C38 H38B 103.1 . . ?
C37 C38 H38B 103.9 . . ?
C40' C38 H38B 104.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39' H39D 109.5 . . ?
C38 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40' H40D 109.5 . . ?
C38 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
N5 C41 C42 113.2(4) . . ?
N5 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
N5 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
N6 C42 C41 113.2(4) . . ?
N6 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N6 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
N6 C43 C44 118.3(4) . . ?
N6 C43 H43A 107.7 . . ?
C44 C43 H43A 107.7 . . ?
N6 C43 H43B 107.7 . . ?
C44 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
C46 C44 C45 109.4(4) . . ?
C46 C44 C43 113.2(4) . . ?
C45 C44 C43 108.4(4) . . ?
C46 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C47 C48 112.7(4) . . ?
N6 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
N6 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
N4 C48 C47 112.2(4) . . ?
N4 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
N4 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 N4 127.2(7) . . ?
N4 C49 C50' 105.8(8) . . ?
C50 C49 H49A 105.8 . . ?
N4 C49 H49A 105.3 . . ?
C50 C49 H49B 105.5 . . ?
N4 C49 H49B 105.5 . . ?
H49A C49 H49B 106.0 . . ?
N4 C49 H49C 110.2 . . ?
C50' C49 H49C 110.1 . . ?
N4 C49 H49D 110.3 . . ?
C50' C49 H49D 111.6 . . ?
H49C C49 H49D 108.8 . . ?
C49 C50 C52 113.2(9) . . ?
C49 C50 C51 110.9(7) . . ?
C52 C50 C51 108.1(8) . . ?
C49 C50 H50A 108.2 . . ?
C52 C50 H50A 108.2 . . ?
C51 C50 H50A 108.2 . . ?
C52' C50' C51' 113.1(14) . . ?
C52' C50' C49 100.9(13) . . ?
C51' C50' C49 121.3(13) . . ?
C52' C50' H50B 106.9 . . ?
C51' C50' H50B 106.9 . . ?
C49 C50' H50B 106.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50' C52' H52D 109.5 . . ?
C50' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C50' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
O4S Cl1S O2S 111.9(3) . . ?
O4S Cl1S O1S 110.3(3) . . ?
O2S Cl1S O1S 110.9(3) . . ?
O4S Cl1S O3S 110.0(4) . . ?
O2S Cl1S O3S 106.3(3) . . ?
O1S Cl1S O3S 107.2(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
C14 N1 C1 C2 69.0(6) . . . . ?
C15 N1 C1 C2 -164.3(4) . . . . ?
Fe1 N1 C1 C2 -50.0(5) . . . . ?
C15 N1 C1' C2 -115.8(14) . . . . ?
C14' N1 C1' C2 118.7(16) . . . . ?
Fe1 N1 C1' C2 19.1(17) . . . . ?
N1 C1' C2 N2 -32.3(19) . . . . ?
C7 N2 C2 C1' -88.1(11) . . . . ?
C3 N2 C2 C1' 144.5(11) . . . . ?
Fe1 N2 C2 C1' 25.7(11) . . . . ?
C7 N2 C2 C1 -127.8(5) . . . . ?
C3 N2 C2 C1 104.8(5) . . . . ?
Fe1 N2 C2 C1 -14.1(5) . . . . ?
N1 C1 C2 N2 45.8(6) . . . . ?
C7 N2 C3 C4 -57.3(7) . . . . ?
C2 N2 C3 C4 69.5(6) . . . . ?
Fe1 N2 C3 C4 -172.9(4) . . . . ?
N2 C3 C4 C6 -128.9(6) . . . . ?
N2 C3 C4 C5 107.7(7) . . . . ?
C2 N2 C7 C8 68.9(6) . . . . ?
C3 N2 C7 C8 -166.2(5) . . . . ?
Fe1 N2 C7 C8 -47.2(5) . . . . ?
C2 N2 C7 C8' 105.2(11) . . . . ?
C3 N2 C7 C8' -129.9(11) . . . . ?
Fe1 N2 C7 C8' -10.9(12) . . . . ?
N2 C7 C8 N3 48.0(7) . . . . ?
C9 N3 C8 C7 105.5(5) . . . . ?
C13 N3 C8 C7 -129.6(5) . . . . ?
Fe1 N3 C8 C7 -20.3(6) . . . . ?
N2 C7 C8' N3 -20.2(18) . . . . ?
C13' N3 C8' C7 -89.4(15) . . . . ?
C9 N3 C8' C7 151.6(12) . . . . ?
Fe1 N3 C8' C7 40.3(13) . . . . ?
C13' N3 C9 C10 -35.5(12) . . . . ?
C8 N3 C9 C10 63.1(6) . . . . ?
C13 N3 C9 C10 -61.2(6) . . . . ?
C8' N3 C9 C10 81.7(9) . . . . ?
Fe1 N3 C9 C10 -172.1(4) . . . . ?
N3 C9 C10 C12 -133.8(5) . . . . ?
N3 C9 C10 C11 103.3(6) . . . . ?
C9 N3 C13 C14 -167.8(5) . . . . ?
C8 N3 C13 C14 64.0(6) . . . . ?
Fe1 N3 C13 C14 -50.6(6) . . . . ?
C9 N3 C13' C14' -117.4(14) . . . . ?
C8' N3 C13' C14' 140.7(16) . . . . ?
Fe1 N3 C13' C14' 16.7(19) . . . . ?
C15 N1 C14 C13 106.1(6) . . . . ?
C1 N1 C14 C13 -131.8(6) . . . . ?
Fe1 N1 C14 C13 -17.1(6) . . . . ?
N3 C13 C14 N1 48.1(8) . . . . ?
N3 C13' C14' N1 -50(2) . . . . ?
C15 N1 C14' C13' 162.9(15) . . . . ?
C1' N1 C14' C13' -55(2) . . . . ?
Fe1 N1 C14' C13' 52.0(17) . . . . ?
C14 N1 C15 C16 73.9(6) . . . . ?
C1' N1 C15 C16 -29.0(12) . . . . ?
C1 N1 C15 C16 -53.0(6) . . . . ?
C14' N1 C15 C16 97.6(10) . . . . ?
Fe1 N1 C15 C16 -162.6(4) . . . . ?
N1 C15 C16 C17 178.1(5) . . . . ?
N1 C15 C16 C18 -43.9(8) . . . . ?
Fe2 O2 C19 O1 18.6(7) . . . . ?
Fe2 O2 C19 C20 -160.5(3) . . . . ?
Fe1 O1 C19 O2 -33.9(7) . . . . ?
Fe1 O1 C19 C20 145.2(3) . . . . ?
O2 C19 C20 O3 70.7(6) . . . . ?
O1 C19 C20 O3 -108.5(5) . . . . ?
O2 C19 C20 C21 -111.0(4) . . . . ?
O1 C19 C20 C21 69.8(5) . . . . ?
O3 C20 C21 C26 1.3(7) . . . . ?
C19 C20 C21 C26 -177.0(4) . . . . ?
O3 C20 C21 C22 -178.3(5) . . . . ?
C19 C20 C21 C22 3.5(6) . . . . ?
C26 C21 C22 C23 -0.3(7) . . . . ?
C20 C21 C22 C23 179.2(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C24 C25 C26 C21 0.5(7) . . . . ?
C22 C21 C26 C25 -0.1(7) . . . . ?
C20 C21 C26 C25 -179.6(4) . . . . ?
Fe2 O5 C27 O4 7.0(8) . . . . ?
Fe2 O5 C27 C28 -171.7(3) . . . . ?
Fe1 O4 C27 O5 -21.0(7) . . . . ?
Fe1 O4 C27 C28 157.7(3) . . . . ?
O5 C27 C28 O6 -94.4(5) . . . . ?
O4 C27 C28 O6 86.7(6) . . . . ?
O5 C27 C28 C29 84.4(5) . . . . ?
O4 C27 C28 C29 -94.5(5) . . . . ?
O6 C28 C29 C34 171.4(5) . . . . ?
C27 C28 C29 C34 -7.4(7) . . . . ?
O6 C28 C29 C30 -6.9(8) . . . . ?
C27 C28 C29 C30 174.3(4) . . . . ?
C34 C29 C30 C31 -0.8(9) . . . . ?
C28 C29 C30 C31 177.5(5) . . . . ?
C29 C30 C31 C32 -0.5(10) . . . . ?
C30 C31 C32 C33 0.7(11) . . . . ?
C31 C32 C33 C34 0.5(11) . . . . ?
C32 C33 C34 C29 -1.8(9) . . . . ?
C30 C29 C34 C33 2.0(8) . . . . ?
C28 C29 C34 C33 -176.3(5) . . . . ?
C48 N4 C35 C36 -65.4(5) . . . . ?
C49 N4 C35 C36 167.0(4) . . . . ?
Fe2 N4 C35 C36 51.9(4) . . . . ?
C41 N5 C36 C35 130.1(4) . . . . ?
C37 N5 C36 C35 -102.7(5) . . . . ?
Fe2 N5 C36 C35 18.1(5) . . . . ?
N4 C35 C36 N5 -50.0(6) . . . . ?
C41 N5 C37 C38 54.6(5) . . . . ?
C36 N5 C37 C38 -72.7(5) . . . . ?
Fe2 N5 C37 C38 168.2(3) . . . . ?
N5 C37 C38 C39' -179.0(11) . . . . ?
N5 C37 C38 C40 -100.4(7) . . . . ?
N5 C37 C38 C39 144.0(6) . . . . ?
N5 C37 C38 C40' 47.6(10) . . . . ?
C37 N5 C41 C42 169.0(4) . . . . ?
C36 N5 C41 C42 -64.7(5) . . . . ?
Fe2 N5 C41 C42 50.5(4) . . . . ?
C47 N6 C42 C41 131.1(4) . . . . ?
C43 N6 C42 C41 -101.6(5) . . . . ?
Fe2 N6 C42 C41 18.5(5) . . . . ?
N5 C41 C42 N6 -49.1(6) . . . . ?
C47 N6 C43 C44 54.5(5) . . . . ?
C42 N6 C43 C44 -72.4(5) . . . . ?
Fe2 N6 C43 C44 168.2(3) . . . . ?
N6 C43 C44 C46 -92.8(5) . . . . ?
N6 C43 C44 C45 145.6(4) . . . . ?
C42 N6 C47 C48 -65.9(5) . . . . ?
C43 N6 C47 C48 167.3(4) . . . . ?
Fe2 N6 C47 C48 49.8(5) . . . . ?
C35 N4 C48 C47 132.1(5) . . . . ?
C49 N4 C48 C47 -100.2(5) . . . . ?
Fe2 N4 C48 C47 19.7(6) . . . . ?
N6 C47 C48 N4 -49.1(6) . . . . ?
C35 N4 C49 C50 62.4(8) . . . . ?
C48 N4 C49 C50 -65.2(8) . . . . ?
Fe2 N4 C49 C50 173.7(6) . . . . ?
C35 N4 C49 C50' 44.8(9) . . . . ?
C48 N4 C49 C50' -82.8(8) . . . . ?
Fe2 N4 C49 C50' 156.0(7) . . . . ?
N4 C49 C50 C52 152.6(7) . . . . ?
N4 C49 C50 C51 -85.7(9) . . . . ?
N4 C49 C50' C52' -179.1(11) . . . . ?
N4 C49 C50' C51' 55.1(17) . . . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.112

