# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

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

data_l1183a
_database_code_depnum_ccdc_archive 'CCDC 2100950'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2021-10-19 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         'C30 H40 F6 Mn N6 O6 S2, C6 H4 F2'
_chemical_formula_sum            'C36 H44 F8 Mn N6 O6 S2'
_chemical_formula_weight         927.83

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.2605(2)
_cell_length_b                   15.2842(3)
_cell_length_c                   26.1552(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4101.77(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    57181
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      27.56

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0753129 -0.0168419 -0.0221843 -0.0080815 -0.0566203 0.0188996
-0.0613348 0.0281405 0.0247499

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79976
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9425
_reflns_number_gt                8231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_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)+(0.0598P)²+1.4897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3343 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9425
_refine_ls_number_parameters     541
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.051
_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
Mn1 Mn 0.49498(5) 0.29210(3) 0.14277(2) 0.02417(12) Uani 1 1 d . . . . .
S1 S 0.78471(9) 0.35581(6) 0.20429(3) 0.03087(19) Uani 1 1 d . . . . .
S2 S 0.59694(9) 0.10519(6) 0.08654(3) 0.0302(2) Uani 1 1 d . . . . .
F1 F 0.7905(6) 0.2303(3) 0.26978(17) 0.1278(18) Uani 1 1 d . . . . .
F2 F 0.9642(4) 0.3009(3) 0.26514(17) 0.1183(18) Uani 1 1 d . . . . .
F3 F 0.9155(4) 0.2109(2) 0.20617(16) 0.0958(13) Uani 1 1 d . . . . .
F4 F 0.5291(2) -0.02087(16) 0.14918(9) 0.0466(6) Uani 1 1 d . . . . .
F5 F 0.7102(3) -0.04284(18) 0.10961(14) 0.0761(10) Uani 1 1 d . . . . .
F6 F 0.7011(3) 0.0484(2) 0.17125(11) 0.0780(10) Uani 1 1 d . . . . .
O1 O 0.6844(3) 0.3083(2) 0.17677(11) 0.0504(8) Uani 1 1 d . . . . .
O2 O 0.7369(3) 0.4132(2) 0.24265(11) 0.0492(8) Uani 1 1 d . . . . .
O3 O 0.8808(5) 0.3912(3) 0.17182(16) 0.0808(13) Uani 1 1 d . . . . .
O4 O 0.5058(3) 0.15675(15) 0.11631(9) 0.0361(6) Uani 1 1 d . . . . .
O5 O 0.5364(3) 0.0603(2) 0.04477(10) 0.0544(9) Uani 1 1 d . . . . .
O6 O 0.7196(3) 0.1466(2) 0.07715(12) 0.0505(8) Uani 1 1 d . . . . .
N1 N 0.5638(3) 0.34499(19) 0.06838(10) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.3065(3) 0.31224(17) 0.09703(9) 0.0221(5) Uani 1 1 d . . . . .
N3 N 0.4094(3) 0.41721(18) 0.17825(10) 0.0240(6) Uani 1 1 d . . . . .
N4 N 0.3974(3) 0.24594(19) 0.21335(10) 0.0277(6) Uani 1 1 d . . . . .
N5 N 0.6264(3) 0.4625(2) -0.07356(11) 0.0296(6) Uani 1 1 d . . . . .
N6 N 0.1730(3) 0.19200(19) 0.34264(11) 0.0319(7) Uani 1 1 d . . . . .
C1 C 0.6805(3) 0.3811(2) 0.05624(13) 0.0268(7) Uani 1 1 d . . . . .
H1 H 0.747382 0.380287 0.081341 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7075(3) 0.4187(2) 0.00983(13) 0.0283(7) Uani 1 1 d . . . . .
H2 H 0.791696 0.441945 0.003246 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6101(3) 0.4229(2) -0.02803(12) 0.0254(7) Uani 1 1 d . . . . .
C4 C 0.4900(4) 0.3829(2) -0.01600(11) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.421647 0.382043 -0.040493 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4720(3) 0.3451(2) 0.03134(11) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.3472(3) 0.2982(2) 0.04295(11) 0.0248(7) Uani 1 1 d . . . . .
H6A H 0.277880 0.319627 0.019791 0.030 Uiso 1 1 calc R U . . .
H6B H 0.358810 0.234792 0.036680 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1884(3) 0.2586(2) 0.10827(13) 0.0281(7) Uani 1 1 d . . . . .
H7A H 0.174492 0.253647 0.145608 0.034 Uiso 1 1 calc R U . . .
H7B H 0.197440 0.199078 0.093735 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0758(3) 0.3072(2) 0.08312(14) 0.0332(8) Uani 1 1 d . . . . .
H8A H -0.006891 0.296258 0.101575 0.040 Uiso 1 1 calc R U . . .
H8B H 0.065287 0.289033 0.047025 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1149(4) 0.4044(2) 0.08671(13) 0.0305(7) Uani 1 1 d . . . . .
H9A H 0.060125 0.435339 0.112060 0.037 Uiso 1 1 calc R U . . .
H9B H 0.105221 0.433512 0.053117 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2592(3) 0.4040(2) 0.10370(12) 0.0229(6) Uani 1 1 d . . . . .
H10 H 0.310853 0.444270 0.081382 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2731(3) 0.4320(2) 0.15983(12) 0.0267(7) Uani 1 1 d . . . . .
H11 H 0.210591 0.398191 0.181512 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2473(4) 0.5317(2) 0.16600(16) 0.0390(9) Uani 1 1 d . . . . .
H12A H 0.212579 0.556700 0.133840 0.047 Uiso 1 1 calc R U . . .
H12B H 0.183503 0.542454 0.193713 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3798(4) 0.5730(2) 0.17927(15) 0.0367(9) Uani 1 1 d . . . . .
H13A H 0.396275 0.625697 0.158198 0.044 Uiso 1 1 calc R U . . .
H13B H 0.383911 0.589366 0.215860 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4775(4) 0.5007(2) 0.16693(13) 0.0295(7) Uani 1 1 d . . . . .
H14A H 0.503445 0.503215 0.130500 0.035 Uiso 1 1 calc R U . . .
H14B H 0.556562 0.506655 0.188358 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4077(4) 0.4008(2) 0.23438(12) 0.0275(7) Uani 1 1 d . . . . .
H15A H 0.350307 0.444191 0.251216 0.033 Uiso 1 1 calc R U . . .
H15B H 0.496759 0.408181 0.248294 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3597(3) 0.3101(2) 0.24607(12) 0.0247(7) Uani 1 1 d . . . . .
C17 C 0.2854(3) 0.2944(2) 0.28869(11) 0.0260(6) Uani 1 1 d . . . . .
H17 H 0.261077 0.341584 0.310310 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2448(3) 0.2084(2) 0.30065(12) 0.0252(6) Uani 1 1 d . . . . .
C19 C 0.2829(4) 0.1424(2) 0.26651(12) 0.0275(7) Uani 1 1 d . . . . .
H19 H 0.257749 0.083400 0.272193 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3570(4) 0.1643(2) 0.22489(13) 0.0306(8) Uani 1 1 d . . . . .
H20 H 0.381825 0.118461 0.202386 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7451(4) 0.5093(3) -0.08862(16) 0.0407(9) Uani 1 1 d . . . . .
H21A H 0.814988 0.468069 -0.098610 0.049 Uiso 1 1 calc R U . . .
H21B H 0.777080 0.547191 -0.060593 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6999(5) 0.5635(3) -0.13404(16) 0.0486(11) Uani 1 1 d . . . . .
H22A H 0.772619 0.575132 -0.157960 0.058 Uiso 1 1 calc R U . . .
H22B H 0.661906 0.619824 -0.122805 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5965(4) 0.5048(3) -0.15869(14) 0.0429(10) Uani 1 1 d . . . . .
H23A H 0.536455 0.539443 -0.180333 0.051 Uiso 1 1 calc R U . . .
H23B H 0.637374 0.458590 -0.179787 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5255(4) 0.4658(3) -0.11319(13) 0.0348(8) Uani 1 1 d . . . . .
H24A H 0.451704 0.503316 -0.102515 0.042 Uiso 1 1 calc R U . . .
H24B H 0.492295 0.406498 -0.121152 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1228(4) 0.2607(3) 0.37694(14) 0.0353(8) Uani 1 1 d . . . . .
H25A H 0.078232 0.307428 0.357418 0.042 Uiso 1 1 calc R U . . .
H25B H 0.193858 0.286955 0.397461 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0280(4) 0.2114(3) 0.41047(16) 0.0458(10) Uani 1 1 d . . . . .
H26A H -0.059729 0.209618 0.394751 0.055 Uiso 1 1 calc R U . . .
H26B H 0.021472 0.238673 0.444695 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0862(5) 0.1202(3) 0.41402(16) 0.0464(10) Uani 1 1 d . . . . .
H27A H 0.019004 0.076423 0.423184 0.056 Uiso 1 1 calc R U . . .
H27B H 0.157197 0.118055 0.439637 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1387(4) 0.1041(3) 0.36012(15) 0.0380(8) Uani 1 1 d . . . . .
H28A H 0.216053 0.065442 0.360818 0.046 Uiso 1 1 calc R U . . .
H28B H 0.071241 0.077612 0.337906 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8653(6) 0.2692(3) 0.2382(2) 0.0597(14) Uani 1 1 d . . . . .
C30 C 0.6359(4) 0.0179(3) 0.13138(17) 0.0412(10) Uani 1 1 d . . . . .
F7 F 0.4010(4) 0.1820(3) 0.42043(16) 0.0831(14) Uani 0.7271 1 d D . P A 1
F8 F 0.5596(4) 0.3201(2) 0.42060(15) 0.0853(13) Uani 0.8176 1 d D . P B 2
F9 F 0.7833(8) 0.3087(5) 0.4676(2) 0.108(3) Uani 0.4553 1 d D . P C 3
C31 C 0.5094(5) 0.1773(4) 0.44313(15) 0.0616(13) Uani 1 1 d D . . . .
H31 H 0.427991 0.182031 0.426047 0.074 Uiso 0.2728 1 calc R U P A 4
C32 C 0.5941(5) 0.2457(3) 0.44421(16) 0.0635(14) Uani 1 1 d D . . . .
H32 H 0.571432 0.298687 0.427447 0.076 Uiso 0.1824 1 calc R U P B 5
C33 C 0.7102(6) 0.2399(3) 0.46867(17) 0.0653(14) Uani 1 1 d D . . . .
H33 H 0.767183 0.288815 0.469070 0.078 Uiso 0.5447 1 calc R U P C 6
C34 C 0.7469(6) 0.1624(4) 0.49337(17) 0.0681(15) Uani 1 1 d . . . . .
H34 H 0.828234 0.157266 0.510493 0.082 Uiso 1 1 calc R U . . .
C35 C 0.6592(7) 0.0938(3) 0.49164(17) 0.0665(17) Uani 1 1 d . . . . .
H35 H 0.681246 0.040387 0.508083 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5452(6) 0.1000(3) 0.46777(16) 0.0653(16) Uani 1 1 d . . . . .
H36 H 0.487544 0.051314 0.467494 0.078 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.152(3) . ?
Mn1 O4 2.184(2) . ?
Mn1 N4 2.215(3) . ?
Mn1 N1 2.222(3) . ?
Mn1 N2 2.294(3) . ?
Mn1 N3 2.300(3) . ?
S1 O3 1.409(4) . ?
S1 O2 1.421(3) . ?
S1 O1 1.451(3) . ?
S1 C29 1.795(5) . ?
S2 O6 1.430(3) . ?
S2 O5 1.432(3) . ?
S2 O4 1.450(3) . ?
S2 C30 1.821(4) . ?
F1 C29 1.274(7) . ?
F2 C29 1.327(6) . ?
F3 C29 1.328(6) . ?
F4 C30 1.330(5) . ?
F5 C30 1.329(5) . ?
F6 C30 1.324(5) . ?
N1 C5 1.351(4) . ?
N1 C1 1.356(4) . ?
N2 C6 1.490(4) . ?
N2 C7 1.493(4) . ?
N2 C10 1.494(4) . ?
N3 C14 1.485(4) . ?
N3 C15 1.489(4) . ?
N3 C11 1.496(5) . ?
N4 C20 1.349(5) . ?
N4 C16 1.358(4) . ?
N5 C3 1.346(4) . ?
N5 C21 1.466(5) . ?
N5 C24 1.466(4) . ?
N6 C18 1.346(4) . ?
N6 C28 1.462(5) . ?
N6 C25 1.474(5) . ?
C1 C2 1.372(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(5) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.498(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.541(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.546(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.536(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.555(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.539(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.527(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.503(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.372(5) . ?
C17 C18 1.413(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(5) . ?
C19 C20 1.369(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.520(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.531(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
F7 C31 1.262(6) . ?
F8 C32 1.341(6) . ?
F9 C33 1.293(8) . ?
C31 C32 1.360(7) . ?
C31 C36 1.395(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.355(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.330(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 101.19(12) . . ?
O1 Mn1 N4 95.77(12) . . ?
O4 Mn1 N4 89.16(10) . . ?
O1 Mn1 N1 91.88(12) . . ?
O4 Mn1 N1 92.92(10) . . ?
N4 Mn1 N1 171.53(11) . . ?
O1 Mn1 N2 164.00(12) . . ?
O4 Mn1 N2 90.26(10) . . ?
N4 Mn1 N2 95.53(10) . . ?
N1 Mn1 N2 76.26(10) . . ?
O1 Mn1 N3 94.75(11) . . ?
O4 Mn1 N3 159.18(10) . . ?
N4 Mn1 N3 75.87(10) . . ?
N1 Mn1 N3 99.91(10) . . ?
N2 Mn1 N3 77.11(10) . . ?
O3 S1 O2 115.5(2) . . ?
O3 S1 O1 112.9(2) . . ?
O2 S1 O1 114.52(19) . . ?
O3 S1 C29 105.0(3) . . ?
O2 S1 C29 105.4(2) . . ?
O1 S1 C29 101.7(2) . . ?
O6 S2 O5 117.6(2) . . ?
O6 S2 O4 114.78(18) . . ?
O5 S2 O4 112.99(19) . . ?
O6 S2 C30 104.01(18) . . ?
O5 S2 C30 103.6(2) . . ?
O4 S2 C30 101.19(17) . . ?
S1 O1 Mn1 154.6(2) . . ?
S2 O4 Mn1 135.85(17) . . ?
C5 N1 C1 116.6(3) . . ?
C5 N1 Mn1 114.0(2) . . ?
C1 N1 Mn1 129.3(2) . . ?
C6 N2 C7 109.6(2) . . ?
C6 N2 C10 109.7(2) . . ?
C7 N2 C10 103.2(2) . . ?
C6 N2 Mn1 103.87(19) . . ?
C7 N2 Mn1 120.5(2) . . ?
C10 N2 Mn1 109.81(19) . . ?
C14 N3 C15 110.3(3) . . ?
C14 N3 C11 104.2(3) . . ?
C15 N3 C11 109.4(3) . . ?
C14 N3 Mn1 117.0(2) . . ?
C15 N3 Mn1 105.2(2) . . ?
C11 N3 Mn1 110.66(19) . . ?
C20 N4 C16 116.1(3) . . ?
C20 N4 Mn1 128.3(2) . . ?
C16 N4 Mn1 115.1(2) . . ?
C3 N5 C21 124.1(3) . . ?
C3 N5 C24 123.6(3) . . ?
C21 N5 C24 112.3(3) . . ?
C18 N6 C28 124.0(3) . . ?
C18 N6 C25 123.7(3) . . ?
C28 N6 C25 112.3(3) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
N5 C3 C2 123.7(3) . . ?
N5 C3 C4 120.0(3) . . ?
C2 C3 C4 116.3(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
N2 C6 C5 111.3(3) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 105.2(3) . . ?
N2 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
N2 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 C9 104.2(3) . . ?
C7 C8 H8A 110.9 . . ?
C9 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
C9 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C8 C9 C10 105.3(3) . . ?
C8 C9 H9A 110.7 . . ?
C10 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C10 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
N2 C10 C11 110.1(3) . . ?
N2 C10 C9 106.3(3) . . ?
C11 C10 C9 111.3(3) . . ?
N2 C10 H10 109.7 . . ?
C11 C10 H10 109.7 . . ?
C9 C10 H10 109.7 . . ?
N3 C11 C10 110.6(3) . . ?
N3 C11 C12 105.9(3) . . ?
C10 C11 C12 110.9(3) . . ?
N3 C11 H11 109.8 . . ?
C10 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C13 C12 C11 106.0(3) . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 C12 103.6(3) . . ?
C14 C13 H13A 111.0 . . ?
C12 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
N3 C14 C13 105.7(3) . . ?
N3 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
N3 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N3 C15 C16 111.1(3) . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N4 C16 C17 123.0(3) . . ?
N4 C16 C15 116.4(3) . . ?
C17 C16 C15 120.6(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N6 C18 C19 122.5(3) . . ?
N6 C18 C17 121.0(3) . . ?
C19 C18 C17 116.5(3) . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N4 C20 C19 125.1(3) . . ?
N4 C20 H20 117.5 . . ?
C19 C20 H20 117.5 . . ?
N5 C21 C22 102.8(3) . . ?
N5 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
N5 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C21 C22 C23 102.8(3) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 103.5(3) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
N5 C24 C23 103.2(3) . . ?
N5 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
N5 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
N6 C25 C26 102.9(3) . . ?
N6 C25 H25A 111.2 . . ?
C26 C25 H25A 111.2 . . ?
N6 C25 H25B 111.2 . . ?
C26 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C25 C26 C27 103.9(3) . . ?
C25 C26 H26A 111.0 . . ?
C27 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
C27 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C26 C27 C28 103.2(3) . . ?
C26 C27 H27A 111.1 . . ?
C28 C27 H27A 111.1 . . ?
C26 C27 H27B 111.1 . . ?
C28 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
N6 C28 C27 103.0(3) . . ?
N6 C28 H28A 111.2 . . ?
C27 C28 H28A 111.2 . . ?
N6 C28 H28B 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
F1 C29 F2 106.7(5) . . ?
F1 C29 F3 109.2(5) . . ?
F2 C29 F3 106.5(5) . . ?
F1 C29 S1 112.7(4) . . ?
F2 C29 S1 110.2(4) . . ?
F3 C29 S1 111.2(4) . . ?
F6 C30 F5 107.1(4) . . ?
F6 C30 F4 107.3(3) . . ?
F5 C30 F4 108.2(4) . . ?
F6 C30 S2 111.1(3) . . ?
F5 C30 S2 111.2(3) . . ?
F4 C30 S2 111.8(3) . . ?
F7 C31 C32 121.9(6) . . ?
F7 C31 C36 119.8(5) . . ?
C32 C31 C36 118.3(5) . . ?
C32 C31 H31 120.9 . . ?
C36 C31 H31 120.9 . . ?
F8 C32 C33 120.3(5) . . ?
F8 C32 C31 118.3(5) . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
F9 C33 C32 116.5(7) . . ?
F9 C33 C34 122.8(7) . . ?
C32 C33 C34 120.7(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 116.8(6) . . ?
C35 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
C36 C35 C34 122.3(6) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 120.5(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?

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
O3 S1 O1 Mn1 -101.0(5) . . . . ?
O2 S1 O1 Mn1 33.9(6) . . . . ?
C29 S1 O1 Mn1 147.0(5) . . . . ?
O6 S2 O4 Mn1 10.7(3) . . . . ?
O5 S2 O4 Mn1 -127.9(2) . . . . ?
C30 S2 O4 Mn1 122.0(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
Mn1 N1 C1 C2 -173.9(3) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
C21 N5 C3 C2 -2.7(6) . . . . ?
C24 N5 C3 C2 179.2(3) . . . . ?
C21 N5 C3 C4 177.0(3) . . . . ?
C24 N5 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 N5 176.6(3) . . . . ?
C1 C2 C3 C4 -3.1(5) . . . . ?
N5 C3 C4 C5 -177.7(3) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C1 N1 C5 C4 -3.0(5) . . . . ?
Mn1 N1 C5 C4 173.3(2) . . . . ?
C1 N1 C5 C6 174.7(3) . . . . ?
Mn1 N1 C5 C6 -9.0(3) . . . . ?
C3 C4 C5 N1 1.1(5) . . . . ?
C3 C4 C5 C6 -176.5(3) . . . . ?
C7 N2 C6 C5 -175.2(3) . . . . ?
C10 N2 C6 C5 72.1(3) . . . . ?
Mn1 N2 C6 C5 -45.2(3) . . . . ?
N1 C5 C6 N2 38.8(4) . . . . ?
C4 C5 C6 N2 -143.4(3) . . . . ?
C6 N2 C7 C8 -76.3(3) . . . . ?
C10 N2 C7 C8 40.5(3) . . . . ?
Mn1 N2 C7 C8 163.4(2) . . . . ?
N2 C7 C8 C9 -31.9(3) . . . . ?
C7 C8 C9 C10 11.1(4) . . . . ?
C6 N2 C10 C11 -155.7(3) . . . . ?
C7 N2 C10 C11 87.6(3) . . . . ?
Mn1 N2 C10 C11 -42.1(3) . . . . ?
C6 N2 C10 C9 83.7(3) . . . . ?
C7 N2 C10 C9 -33.0(3) . . . . ?
Mn1 N2 C10 C9 -162.7(2) . . . . ?
C8 C9 C10 N2 13.3(3) . . . . ?
C8 C9 C10 C11 -106.5(3) . . . . ?
C14 N3 C11 C10 90.4(3) . . . . ?
C15 N3 C11 C10 -151.7(3) . . . . ?
Mn1 N3 C11 C10 -36.2(3) . . . . ?
C14 N3 C11 C12 -29.9(3) . . . . ?
C15 N3 C11 C12 88.1(3) . . . . ?
Mn1 N3 C11 C12 -156.5(2) . . . . ?
N2 C10 C11 N3 53.0(4) . . . . ?
C9 C10 C11 N3 170.6(3) . . . . ?
N2 C10 C11 C12 170.2(3) . . . . ?
C9 C10 C11 C12 -72.2(4) . . . . ?
N3 C11 C12 C13 9.6(4) . . . . ?
C10 C11 C12 C13 -110.4(3) . . . . ?
C11 C12 C13 C14 13.7(4) . . . . ?
C15 N3 C14 C13 -78.0(3) . . . . ?
C11 N3 C14 C13 39.3(3) . . . . ?
Mn1 N3 C14 C13 161.9(2) . . . . ?
C12 C13 C14 N3 -32.7(4) . . . . ?
C14 N3 C15 C16 -170.4(3) . . . . ?
C11 N3 C15 C16 75.5(3) . . . . ?
Mn1 N3 C15 C16 -43.4(3) . . . . ?
C20 N4 C16 C17 0.3(5) . . . . ?
Mn1 N4 C16 C17 172.5(3) . . . . ?
C20 N4 C16 C15 178.2(3) . . . . ?
Mn1 N4 C16 C15 -9.5(4) . . . . ?
N3 C15 C16 N4 37.5(4) . . . . ?
N3 C15 C16 C17 -144.5(3) . . . . ?
N4 C16 C17 C18 0.4(5) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C28 N6 C18 C19 6.6(5) . . . . ?
C25 N6 C18 C19 -175.0(3) . . . . ?
C28 N6 C18 C17 -173.7(3) . . . . ?
C25 N6 C18 C17 4.8(5) . . . . ?
C16 C17 C18 N6 179.3(3) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
N6 C18 C19 C20 -179.4(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C16 N4 C20 C19 -0.4(5) . . . . ?
Mn1 N4 C20 C19 -171.4(3) . . . . ?
C18 C19 C20 N4 -0.2(6) . . . . ?
C3 N5 C21 C22 -163.3(4) . . . . ?
C24 N5 C21 C22 15.0(5) . . . . ?
N5 C21 C22 C23 -33.0(5) . . . . ?
C21 C22 C23 C24 39.5(4) . . . . ?
C3 N5 C24 C23 -172.2(3) . . . . ?
C21 N5 C24 C23 9.5(4) . . . . ?
C22 C23 C24 N5 -29.9(4) . . . . ?
C18 N6 C25 C26 168.7(3) . . . . ?
C28 N6 C25 C26 -12.7(4) . . . . ?
N6 C25 C26 C27 31.5(4) . . . . ?
C25 C26 C27 C28 -38.8(4) . . . . ?
C18 N6 C28 C27 167.5(3) . . . . ?
C25 N6 C28 C27 -11.1(5) . . . . ?
C26 C27 C28 N6 30.3(4) . . . . ?
O3 S1 C29 F1 179.7(4) . . . . ?
O2 S1 C29 F1 57.3(5) . . . . ?
O1 S1 C29 F1 -62.5(5) . . . . ?
O3 S1 C29 F2 60.6(5) . . . . ?
O2 S1 C29 F2 -61.7(5) . . . . ?
O1 S1 C29 F2 178.5(4) . . . . ?
O3 S1 C29 F3 -57.2(5) . . . . ?
O2 S1 C29 F3 -179.6(4) . . . . ?
O1 S1 C29 F3 60.6(4) . . . . ?
O6 S2 C30 F6 52.4(3) . . . . ?
O5 S2 C30 F6 175.9(3) . . . . ?
O4 S2 C30 F6 -66.9(3) . . . . ?
O6 S2 C30 F5 -66.8(4) . . . . ?
O5 S2 C30 F5 56.7(4) . . . . ?
O4 S2 C30 F5 173.9(3) . . . . ?
O6 S2 C30 F4 172.2(3) . . . . ?
O5 S2 C30 F4 -64.3(4) . . . . ?
O4 S2 C30 F4 52.9(4) . . . . ?
C36 C31 C32 F8 -179.88(18) . . . . ?
F7 C31 C32 C33 -179.97(19) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 F9 -179.73(19) . . . . ?
F8 C32 C33 C34 -179.94(18) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
F9 C33 C34 C35 179.89(19) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
F7 C31 C36 C35 179.67(19) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_l1200a
_database_code_depnum_ccdc_archive 'CCDC 2100951'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2021-10-19 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         'C30 H40 F6 Fe N6 O6 S2, C4 H8 O'
_chemical_formula_sum            'C34 H48 F6 Fe N6 O7 S2'
_chemical_formula_weight         886.75

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.2594(3)
_cell_length_b                   15.1887(4)
_cell_length_c                   25.5178(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3976.38(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    38836
_cell_measurement_theta_min      1.35
_cell_measurement_theta_max      27.53

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0847519 0.0177535 0.0162125 0.0022439 -0.0565501 0.0200457
0.0480792 -0.0286558 -0.0295143

_exptl_crystal_description       block
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59532
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.560
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9138
_reflns_number_gt                7530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_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)+(0.0529P)²+0.3914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9138
_refine_ls_number_parameters     580
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.083
_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 0.51584(5) 0.21851(3) 0.14978(2) 0.02225(13) Uani 1 1 d . . . . .
S1A S 0.40310(10) 0.39170(7) 0.08427(4) 0.0284(3) Uani 0.919(3) 1 d D . P A 1
F1A F 0.2836(3) 0.4832(2) 0.15656(12) 0.0567(9) Uani 0.919(3) 1 d D . P A 1
F2A F 0.2991(4) 0.5497(2) 0.0835(2) 0.0661(13) Uani 0.919(3) 1 d D . P A 1
F3A F 0.4671(3) 0.53774(19) 0.13342(15) 0.0482(8) Uani 0.919(3) 1 d D . P A 1
O1A O 0.4847(3) 0.35217(17) 0.12459(10) 0.0362(6) Uani 0.919(3) 1 d D . P A 1
O2A O 0.2799(3) 0.3505(2) 0.07639(19) 0.0430(10) Uani 0.919(3) 1 d D . P A 1
O3A O 0.4727(4) 0.4171(3) 0.03865(12) 0.0516(10) Uani 0.919(3) 1 d D . P A 1
C29A C 0.3616(4) 0.4959(3) 0.11602(17) 0.0367(11) Uani 0.919(3) 1 d D . P A 1
S1B S 0.3590(10) 0.3986(9) 0.1240(6) 0.059(6) Uiso 0.081(3) 1 d D . P A 2
F1B F 0.462(3) 0.4647(19) 0.0400(9) 0.054(12) Uiso 0.081(3) 1 d D . P A 2
F2B F 0.292(3) 0.5332(18) 0.0671(12) 0.033(11) Uiso 0.081(3) 1 d D . P A 2
F3B F 0.474(3) 0.5478(15) 0.1077(10) 0.031(9) Uiso 0.081(3) 1 d D . P A 2
O1B O 0.4847(3) 0.35217(17) 0.12459(10) 0.0362(6) Uani 0.081(3) 1 d D . P A 2
O2B O 0.259(2) 0.3542(18) 0.0949(11) 0.028(13) Uiso 0.081(3) 1 d D . P A 2
O3B O 0.323(3) 0.439(2) 0.1724(8) 0.068(16) Uiso 0.081(3) 1 d D . P A 2
C29B C 0.399(2) 0.4918(11) 0.0822(8) 0.09(3) Uiso 0.081(3) 1 d D . P A 2
S2 S 0.22754(10) 0.15690(7) 0.21258(4) 0.0299(2) Uani 1 1 d D . . . .
F4 F 0.0916(4) 0.3015(2) 0.21024(15) 0.0889(12) Uani 1 1 d D . . . .
F5 F 0.0231(3) 0.2053(2) 0.26464(14) 0.0788(10) Uani 1 1 d D . . . .
F6 F 0.1922(4) 0.2792(2) 0.28243(14) 0.0947(13) Uani 1 1 d D . . . .
O4 O 0.3293(3) 0.2085(2) 0.18797(11) 0.0389(7) Uani 1 1 d D . . . .
O5 O 0.1411(3) 0.1164(2) 0.17635(13) 0.0549(9) Uani 1 1 d D . . . .
O6 O 0.2697(3) 0.1014(2) 0.25453(11) 0.0473(8) Uani 1 1 d D . . . .
N1 N 0.4440(3) 0.1653(2) 0.07693(11) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.6984(3) 0.20049(18) 0.10388(11) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.5928(3) 0.09557(19) 0.18587(11) 0.0223(6) Uani 1 1 d . . . . .
N4 N 0.6079(3) 0.26629(19) 0.22048(11) 0.0237(6) Uani 1 1 d . . . . .
N5 N 0.3773(3) 0.0302(2) -0.06331(12) 0.0276(7) Uani 1 1 d . . . . .
N6 N 0.8330(3) 0.32133(19) 0.35250(12) 0.0277(7) Uani 1 1 d . . . . .
C1 C 0.3281(4) 0.1270(2) 0.06655(14) 0.0263(8) Uani 1 1 d . . . . .
H1 H 0.262063 0.130605 0.092567 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2990(4) 0.0830(2) 0.02072(14) 0.0253(8) Uani 1 1 d . . . . .
H2 H 0.214992 0.058318 0.015454 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3966(4) 0.0752(2) -0.01845(14) 0.0243(8) Uani 1 1 d . . . . .
C4 C 0.5159(4) 0.1171(2) -0.00821(13) 0.0240(7) Uani 1 1 d . . . . .
H4 H 0.583924 0.114761 -0.033421 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5347(3) 0.1614(2) 0.03814(13) 0.0227(7) Uani 1 1 d . . . . .
C6 C 0.6571(3) 0.2113(3) 0.04823(13) 0.0246(8) Uani 1 1 d . . . . .
H6A H 0.642811 0.274450 0.040631 0.030 Uiso 1 1 calc R U . . .
H6B H 0.726771 0.189553 0.024722 0.030 Uiso 1 1 calc R U . . .
C7 C 0.8131(4) 0.2555(2) 0.11490(15) 0.0259(8) Uani 1 1 d . . . . .
H7A H 0.825846 0.261949 0.153162 0.031 Uiso 1 1 calc R U . . .
H7B H 0.802368 0.314738 0.099320 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9295(4) 0.2077(3) 0.09010(16) 0.0316(9) Uani 1 1 d . . . . .
H8A H 1.011051 0.220602 0.109371 0.038 Uiso 1 1 calc R U . . .
H8B H 0.940613 0.224963 0.052951 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8928(4) 0.1100(3) 0.09482(15) 0.0277(8) Uani 1 1 d . . . . .
H9A H 0.947553 0.080560 0.121548 0.033 Uiso 1 1 calc R U . . .
H9B H 0.904960 0.079568 0.060861 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7477(3) 0.1083(2) 0.11129(14) 0.0225(7) Uani 1 1 d . . . . .
H10 H 0.698178 0.067074 0.088160 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7314(3) 0.0811(2) 0.16848(14) 0.0224(7) Uani 1 1 d . . . . .
H11 H 0.791893 0.116144 0.191061 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7574(4) -0.0192(2) 0.17641(16) 0.0308(9) Uani 1 1 d . . . . .
H12A H 0.796319 -0.045154 0.144447 0.037 Uiso 1 1 calc R U . . .
H12B H 0.817616 -0.028880 0.206159 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6241(4) -0.0609(2) 0.18774(16) 0.0316(9) Uani 1 1 d . . . . .
H13A H 0.610355 -0.114070 0.165979 0.038 Uiso 1 1 calc R U . . .
H13B H 0.616237 -0.077251 0.225162 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5265(4) 0.0113(2) 0.17339(14) 0.0261(8) Uani 1 1 d . . . . .
H14A H 0.504142 0.008408 0.135691 0.031 Uiso 1 1 calc R U . . .
H14B H 0.445505 0.005035 0.194164 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5913(4) 0.1120(2) 0.24329(14) 0.0262(8) Uani 1 1 d . . . . .
H15A H 0.646477 0.067842 0.261207 0.031 Uiso 1 1 calc R U . . .
H15B H 0.501190 0.105943 0.256708 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6413(4) 0.2030(2) 0.25507(13) 0.0227(8) Uani 1 1 d . . . . .
C17 C 0.7143(3) 0.2188(3) 0.29888(13) 0.0239(7) Uani 1 1 d . . . . .
H17 H 0.734880 0.171765 0.321996 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7594(4) 0.3046(2) 0.30997(14) 0.0246(8) Uani 1 1 d . . . . .
C19 C 0.7246(4) 0.3708(2) 0.27383(14) 0.0245(8) Uani 1 1 d . . . . .
H19 H 0.752185 0.429865 0.278955 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6501(4) 0.3484(2) 0.23095(14) 0.0251(8) Uani 1 1 d . . . . .
H20 H 0.626869 0.393887 0.207175 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2593(4) -0.0208(3) -0.07535(16) 0.0368(10) Uani 1 1 d . . . . .
H21A H 0.185497 0.018421 -0.084225 0.044 Uiso 1 1 calc R U . . .
H21B H 0.234113 -0.058703 -0.045437 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2999(5) -0.0758(3) -0.12230(17) 0.0439(11) Uani 1 1 d . . . . .
H22A H 0.224560 -0.087655 -0.145507 0.053 Uiso 1 1 calc R U . . .
H22B H 0.338121 -0.132571 -0.111011 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4011(5) -0.0190(3) -0.14993(17) 0.0418(10) Uani 1 1 d . . . . .
H23A H 0.358927 0.026340 -0.172071 0.050 Uiso 1 1 calc R U . . .
H23B H 0.459491 -0.055277 -0.172001 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4756(4) 0.0230(3) -0.10456(14) 0.0334(9) Uani 1 1 d . . . . .
H24A H 0.549100 -0.014733 -0.093294 0.040 Uiso 1 1 calc R U . . .
H24B H 0.509646 0.081688 -0.114442 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8744(4) 0.4092(3) 0.36896(15) 0.0336(9) Uani 1 1 d . . . . .
H25A H 0.798973 0.449614 0.371954 0.040 Uiso 1 1 calc R U . . .
H25B H 0.938256 0.434439 0.344064 0.040 Uiso 1 1 calc R U . . .
C26 C 0.9362(5) 0.3926(3) 0.42207(18) 0.0487(12) Uani 1 1 d . . . . .
H26A H 0.870054 0.394019 0.450318 0.058 Uiso 1 1 calc R U . . .
H26B H 1.004627 0.436634 0.429743 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9942(5) 0.3010(3) 0.41621(17) 0.0453(11) Uani 1 1 d . . . . .
H27A H 1.010943 0.273644 0.450786 0.054 Uiso 1 1 calc R U . . .
H27B H 1.076330 0.302456 0.395870 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8874(4) 0.2523(3) 0.38661(16) 0.0341(9) Uani 1 1 d . . . . .
H28A H 0.923714 0.203153 0.365755 0.041 Uiso 1 1 calc R U . . .
H28B H 0.820506 0.229022 0.410901 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1289(4) 0.2404(3) 0.24377(17) 0.0473(12) Uani 1 1 d D . . . .
O7A O 0.3391(7) 0.2568(5) 0.4657(4) 0.081(3) Uani 0.619(15) 1 d D U P B 3
C31A C 0.3524(17) 0.3560(8) 0.4666(8) 0.097(5) Uani 0.619(15) 1 d D U P B 3
H31A H 0.307919 0.382740 0.436111 0.117 Uiso 0.619(15) 1 calc R U P B 3
H31B H 0.314260 0.380569 0.499150 0.117 Uiso 0.619(15) 1 calc R U P B 3
C32A C 0.4900(16) 0.3722(8) 0.4646(6) 0.084(4) Uani 0.619(15) 1 d D U P B 3
H32A H 0.508126 0.422765 0.441238 0.101 Uiso 0.619(15) 1 calc R U P B 3
H32B H 0.522845 0.386658 0.500052 0.101 Uiso 0.619(15) 1 calc R U P B 3
C33A C 0.5537(10) 0.2955(10) 0.4453(6) 0.091(4) Uani 0.619(15) 1 d D U P B 3
H33A H 0.603462 0.309605 0.413183 0.109 Uiso 0.619(15) 1 calc R U P B 3
H33B H 0.614992 0.272325 0.471945 0.109 Uiso 0.619(15) 1 calc R U P B 3
C34A C 0.4555(13) 0.2322(7) 0.4342(5) 0.075(3) Uani 0.619(15) 1 d D U P B 3
H34A H 0.485773 0.172487 0.443932 0.090 Uiso 0.619(15) 1 calc R U P B 3
H34B H 0.434171 0.232559 0.396392 0.090 Uiso 0.619(15) 1 calc R U P B 3
O7B O 0.4396(15) 0.3840(10) 0.4764(8) 0.089(6) Uani 0.381(15) 1 d D U P B 4
C31B C 0.5580(13) 0.3489(14) 0.4495(9) 0.069(5) Uani 0.381(15) 1 d D U P B 4
H31C H 0.585260 0.388019 0.420486 0.082 Uiso 0.381(15) 1 calc R U P B 4
H31D H 0.631301 0.342265 0.474417 0.082 Uiso 0.381(15) 1 calc R U P B 4
C32B C 0.517(2) 0.2663(14) 0.4304(10) 0.088(6) Uani 0.381(15) 1 d D U P B 4
H32C H 0.552246 0.218744 0.452704 0.106 Uiso 0.381(15) 1 calc R U P B 4
H32D H 0.549152 0.257636 0.394253 0.106 Uiso 0.381(15) 1 calc R U P B 4
C33B C 0.377(2) 0.2630(13) 0.4308(9) 0.085(6) Uani 0.381(15) 1 d D U P B 4
H33C H 0.345137 0.265140 0.394289 0.103 Uiso 0.381(15) 1 calc R U P B 4
H33D H 0.349144 0.206454 0.446342 0.103 Uiso 0.381(15) 1 calc R U P B 4
C34B C 0.3215(15) 0.3331(19) 0.4595(13) 0.093(8) Uani 0.381(15) 1 d D U P B 4
H34C H 0.271668 0.311210 0.490063 0.112 Uiso 0.381(15) 1 calc R U P B 4
H34D H 0.263551 0.369333 0.437201 0.112 Uiso 0.381(15) 1 calc R U P B 4


_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 2.153(3) . ?
Fe1 O1A 2.153(3) . ?
Fe1 O1B 2.153(3) . ?
Fe1 N1 2.157(3) . ?
Fe1 N4 2.162(3) . ?
Fe1 N2 2.226(3) . ?
Fe1 N3 2.227(3) . ?
S1A O3A 1.419(3) . ?
S1A O2A 1.425(3) . ?
S1A O1A 1.456(3) . ?
S1A C29A 1.828(4) . ?
F1A C29A 1.322(5) . ?
F2A C29A 1.329(5) . ?
F3A C29A 1.332(5) . ?
S1B O3B 1.430(9) . ?
S1B O2B 1.434(9) . ?
S1B O1B 1.470(9) . ?
S1B C29B 1.819(11) . ?
F1B C29B 1.321(10) . ?
F2B C29B 1.319(10) . ?
F3B C29B 1.322(10) . ?
S2 O5 1.421(3) . ?
S2 O6 1.429(3) . ?
S2 O4 1.449(3) . ?
S2 C30 1.807(4) . ?
F4 C30 1.319(5) . ?
F5 C30 1.321(5) . ?
F6 C30 1.320(5) . ?
N1 C1 1.350(5) . ?
N1 C5 1.360(4) . ?
N2 C7 1.470(4) . ?
N2 C6 1.491(4) . ?
N2 C10 1.500(4) . ?
N3 C14 1.484(5) . ?
N3 C15 1.486(4) . ?
N3 C11 1.505(5) . ?
N4 C20 1.346(5) . ?
N4 C16 1.349(4) . ?
N5 C3 1.348(5) . ?
N5 C24 1.462(5) . ?
N5 C21 1.470(5) . ?
N6 C18 1.346(5) . ?
N6 C25 1.463(5) . ?
N6 C28 1.472(5) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.420(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(5) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.536(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.547(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.560(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.534(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.504(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.367(5) . ?
C17 C18 1.412(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(5) . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.519(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.523(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O7A C34A 1.486(11) . ?
O7A C31A 1.513(12) . ?
C31A C32A 1.434(11) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.423(11) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.422(10) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
O7B C31B 1.493(13) . ?
O7B C34B 1.500(13) . ?
C31B C32B 1.411(12) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.428(12) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.414(12) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?

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 O1A 94.01(11) . . ?
O4 Fe1 O1B 94.01(11) . . ?
O4 Fe1 N1 93.43(11) . . ?
O1A Fe1 N1 92.58(10) . . ?
O1B Fe1 N1 92.58(10) . . ?
O4 Fe1 N4 91.97(11) . . ?
O1A Fe1 N4 89.85(10) . . ?
O1B Fe1 N4 89.85(10) . . ?
N1 Fe1 N4 173.91(12) . . ?
O4 Fe1 N2 167.80(11) . . ?
O1A Fe1 N2 94.80(11) . . ?
O1B Fe1 N2 94.80(11) . . ?
N1 Fe1 N2 77.76(11) . . ?
N4 Fe1 N2 96.48(11) . . ?
O4 Fe1 N3 93.94(11) . . ?
O1A Fe1 N3 165.16(10) . . ?
O1B Fe1 N3 165.16(10) . . ?
N1 Fe1 N3 99.42(11) . . ?
N4 Fe1 N3 77.37(11) . . ?
N2 Fe1 N3 79.40(10) . . ?
O3A S1A O2A 116.7(3) . . ?
O3A S1A O1A 113.8(2) . . ?
O2A S1A O1A 115.4(2) . . ?
O3A S1A C29A 104.2(2) . . ?
O2A S1A C29A 103.6(2) . . ?
O1A S1A C29A 100.24(18) . . ?
S1A O1A Fe1 133.24(16) . . ?
F1A C29A F2A 106.7(4) . . ?
F1A C29A F3A 107.5(4) . . ?
F2A C29A F3A 107.9(4) . . ?
F1A C29A S1A 111.2(3) . . ?
F2A C29A S1A 111.5(3) . . ?
F3A C29A S1A 111.8(3) . . ?
O3B S1B O2B 117.7(13) . . ?
O3B S1B O1B 115.2(12) . . ?
O2B S1B O1B 114.1(12) . . ?
O3B S1B C29B 103.3(12) . . ?
O2B S1B C29B 102.8(11) . . ?
O1B S1B C29B 100.6(8) . . ?
S1B O1B Fe1 125.8(6) . . ?
F2B C29B F1B 108.5(14) . . ?
F2B C29B F3B 108.8(14) . . ?
F1B C29B F3B 108.3(14) . . ?
F2B C29B S1B 111.0(13) . . ?
F1B C29B S1B 110.2(12) . . ?
F3B C29B S1B 110.1(12) . . ?
O5 S2 O6 114.9(2) . . ?
O5 S2 O4 113.71(19) . . ?
O6 S2 O4 115.18(19) . . ?
O5 S2 C30 103.9(2) . . ?
O6 S2 C30 104.65(19) . . ?
O4 S2 C30 102.44(19) . . ?
S2 O4 Fe1 151.1(2) . . ?
C1 N1 C5 116.1(3) . . ?
C1 N1 Fe1 129.2(2) . . ?
C5 N1 Fe1 114.2(2) . . ?
C7 N2 C6 110.3(3) . . ?
C7 N2 C10 103.7(3) . . ?
C6 N2 C10 108.6(3) . . ?
C7 N2 Fe1 120.2(2) . . ?
C6 N2 Fe1 104.4(2) . . ?
C10 N2 Fe1 109.4(2) . . ?
C14 N3 C15 110.6(3) . . ?
C14 N3 C11 104.1(3) . . ?
C15 N3 C11 109.0(3) . . ?
C14 N3 Fe1 118.2(2) . . ?
C15 N3 Fe1 105.2(2) . . ?
C11 N3 Fe1 109.6(2) . . ?
C20 N4 C16 116.6(3) . . ?
C20 N4 Fe1 128.1(2) . . ?
C16 N4 Fe1 114.7(2) . . ?
C3 N5 C24 123.2(3) . . ?
C3 N5 C21 124.5(3) . . ?
C24 N5 C21 112.2(3) . . ?
C18 N6 C25 124.5(3) . . ?
C18 N6 C28 123.7(3) . . ?
C25 N6 C28 111.7(3) . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
N5 C3 C4 121.1(3) . . ?
N5 C3 C2 122.4(3) . . ?
C4 C3 C2 116.5(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 121.1(3) . . ?
C5 C6 N2 110.4(3) . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
N2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 106.0(3) . . ?
N2 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
N2 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C7 C8 C9 103.5(3) . . ?
C7 C8 H8A 111.1 . . ?
C9 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
C8 C9 C10 105.8(3) . . ?
C8 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 C11 109.7(3) . . ?
N2 C10 C9 106.0(3) . . ?
C11 C10 C9 111.7(3) . . ?
N2 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C9 C10 H10 109.8 . . ?
N3 C11 C10 110.3(3) . . ?
N3 C11 C12 105.4(3) . . ?
C10 C11 C12 111.7(3) . . ?
N3 C11 H11 109.8 . . ?
C10 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C13 C12 C11 106.0(3) . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 C12 104.0(3) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
N3 C14 C13 105.5(3) . . ?
N3 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
N3 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
N3 C15 C16 110.4(3) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 123.3(3) . . ?
N4 C16 C15 115.9(3) . . ?
C17 C16 C15 120.8(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N6 C18 C19 122.4(3) . . ?
N6 C18 C17 121.3(3) . . ?
C19 C18 C17 116.4(3) . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N4 C20 C19 124.4(3) . . ?
N4 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
N5 C21 C22 103.2(3) . . ?
N5 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
N5 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C21 C22 C23 103.9(4) . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 103.1(3) . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
N5 C24 C23 103.4(3) . . ?
N5 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
N5 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.0 . . ?
N6 C25 C26 103.0(3) . . ?
N6 C25 H25A 111.2 . . ?
C26 C25 H25A 111.2 . . ?
N6 C25 H25B 111.2 . . ?
C26 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C25 C26 C27 103.2(3) . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
C27 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
C26 C27 C28 102.2(4) . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
C28 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
N6 C28 C27 102.8(3) . . ?
N6 C28 H28A 111.2 . . ?
C27 C28 H28A 111.2 . . ?
N6 C28 H28B 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
F4 C30 F6 108.2(4) . . ?
F4 C30 F5 107.9(4) . . ?
F6 C30 F5 106.4(4) . . ?
F4 C30 S2 111.7(3) . . ?
F6 C30 S2 111.5(3) . . ?
F5 C30 S2 110.8(3) . . ?
C34A O7A C31A 100.8(9) . . ?
C32A C31A O7A 105.0(8) . . ?
C32A C31A H31A 110.7 . . ?
O7A C31A H31A 110.7 . . ?
C32A C31A H31B 110.7 . . ?
O7A C31A H31B 110.7 . . ?
H31A C31A H31B 108.8 . . ?
C33A C32A C31A 108.9(8) . . ?
C33A C32A H32A 109.9 . . ?
C31A C32A H32A 109.9 . . ?
C33A C32A H32B 109.9 . . ?
C31A C32A H32B 109.9 . . ?
H32A C32A H32B 108.3 . . ?
C34A C33A C32A 107.3(8) . . ?
C34A C33A H33A 110.3 . . ?
C32A C33A H33A 110.3 . . ?
C34A C33A H33B 110.3 . . ?
C32A C33A H33B 110.3 . . ?
H33A C33A H33B 108.5 . . ?
C33A C34A O7A 107.0(7) . . ?
C33A C34A H34A 110.3 . . ?
O7A C34A H34A 110.3 . . ?
C33A C34A H34B 110.3 . . ?
O7A C34A H34B 110.3 . . ?
H34A C34A H34B 108.6 . . ?
C31B O7B C34B 109.9(12) . . ?
C32B C31B O7B 103.4(11) . . ?
C32B C31B H31C 111.1 . . ?
O7B C31B H31C 111.1 . . ?
C32B C31B H31D 111.1 . . ?
O7B C31B H31D 111.1 . . ?
H31C C31B H31D 109.0 . . ?
C31B C32B C33B 109.2(10) . . ?
C31B C32B H32C 109.8 . . ?
C33B C32B H32C 109.8 . . ?
C31B C32B H32D 109.8 . . ?
C33B C32B H32D 109.8 . . ?
H32C C32B H32D 108.3 . . ?
C34B C33B C32B 112.5(10) . . ?
C34B C33B H33C 109.1 . . ?
C32B C33B H33C 109.1 . . ?
C34B C33B H33D 109.1 . . ?
C32B C33B H33D 109.1 . . ?
H33C C33B H33D 107.8 . . ?
C33B C34B O7B 102.0(10) . . ?
C33B C34B H34C 111.4 . . ?
O7B C34B H34C 111.4 . . ?
C33B C34B H34D 111.4 . . ?
O7B C34B H34D 111.4 . . ?
H34C C34B H34D 109.2 . . ?

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
O3A S1A O1A Fe1 -103.1(3) . . . . ?
O2A S1A O1A Fe1 35.8(3) . . . . ?
C29A S1A O1A Fe1 146.3(2) . . . . ?
O3A S1A C29A F1A 173.1(3) . . . . ?
O2A S1A C29A F1A 50.5(4) . . . . ?
O1A S1A C29A F1A -69.0(3) . . . . ?
O3A S1A C29A F2A 54.2(4) . . . . ?
O2A S1A C29A F2A -68.4(4) . . . . ?
O1A S1A C29A F2A 172.1(3) . . . . ?
O3A S1A C29A F3A -66.7(4) . . . . ?
O2A S1A C29A F3A 170.7(4) . . . . ?
O1A S1A C29A F3A 51.2(4) . . . . ?
O3B S1B O1B Fe1 85.1(14) . . . . ?
O2B S1B O1B Fe1 -55.4(14) . . . . ?
C29B S1B O1B Fe1 -164.6(7) . . . . ?
O3B S1B C29B F2B -74(2) . . . . ?
O2B S1B C29B F2B 48.9(19) . . . . ?
O1B S1B C29B F2B 166.8(16) . . . . ?
O3B S1B C29B F1B 165.8(19) . . . . ?
O2B S1B C29B F1B -71.3(19) . . . . ?
O1B S1B C29B F1B 46.6(16) . . . . ?
O3B S1B C29B F3B 46.5(19) . . . . ?
O2B S1B C29B F3B 169.3(18) . . . . ?
O1B S1B C29B F3B -72.8(16) . . . . ?
O5 S2 O4 Fe1 -82.1(4) . . . . ?
O6 S2 O4 Fe1 53.5(4) . . . . ?
C30 S2 O4 Fe1 166.5(4) . . . . ?
C5 N1 C1 C2 2.1(5) . . . . ?
Fe1 N1 C1 C2 -169.5(3) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
C24 N5 C3 C4 -1.4(5) . . . . ?
C21 N5 C3 C4 175.2(4) . . . . ?
C24 N5 C3 C2 178.7(3) . . . . ?
C21 N5 C3 C2 -4.7(6) . . . . ?
C1 C2 C3 N5 177.3(3) . . . . ?
C1 C2 C3 C4 -2.7(5) . . . . ?
N5 C3 C4 C5 -178.8(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C1 N1 C5 C4 -3.8(5) . . . . ?
Fe1 N1 C5 C4 169.1(3) . . . . ?
C1 N1 C5 C6 174.4(3) . . . . ?
Fe1 N1 C5 C6 -12.8(4) . . . . ?
C3 C4 C5 N1 2.2(5) . . . . ?
C3 C4 C5 C6 -175.8(3) . . . . ?
N1 C5 C6 N2 40.6(4) . . . . ?
C4 C5 C6 N2 -141.2(3) . . . . ?
C7 N2 C6 C5 -175.4(3) . . . . ?
C10 N2 C6 C5 71.7(3) . . . . ?
Fe1 N2 C6 C5 -44.9(3) . . . . ?
C6 N2 C7 C8 -76.2(3) . . . . ?
C10 N2 C7 C8 39.9(3) . . . . ?
Fe1 N2 C7 C8 162.4(2) . . . . ?
N2 C7 C8 C9 -31.8(4) . . . . ?
C7 C8 C9 C10 11.3(4) . . . . ?
C7 N2 C10 C11 88.7(3) . . . . ?
C6 N2 C10 C11 -154.0(3) . . . . ?
Fe1 N2 C10 C11 -40.6(3) . . . . ?
C7 N2 C10 C9 -32.0(3) . . . . ?
C6 N2 C10 C9 85.3(3) . . . . ?
Fe1 N2 C10 C9 -161.4(2) . . . . ?
C8 C9 C10 N2 12.3(4) . . . . ?
C8 C9 C10 C11 -107.1(3) . . . . ?
C14 N3 C11 C10 89.6(3) . . . . ?
C15 N3 C11 C10 -152.3(3) . . . . ?
Fe1 N3 C11 C10 -37.7(3) . . . . ?
C14 N3 C11 C12 -31.0(4) . . . . ?
C15 N3 C11 C12 87.0(3) . . . . ?
Fe1 N3 C11 C12 -158.3(2) . . . . ?
N2 C10 C11 N3 52.8(4) . . . . ?
C9 C10 C11 N3 170.0(3) . . . . ?
N2 C10 C11 C12 169.7(3) . . . . ?
C9 C10 C11 C12 -73.2(4) . . . . ?
N3 C11 C12 C13 10.9(4) . . . . ?
C10 C11 C12 C13 -108.8(3) . . . . ?
C11 C12 C13 C14 12.7(4) . . . . ?
C15 N3 C14 C13 -77.0(4) . . . . ?
C11 N3 C14 C13 39.9(3) . . . . ?
Fe1 N3 C14 C13 161.7(2) . . . . ?
C12 C13 C14 N3 -32.5(4) . . . . ?
C14 N3 C15 C16 -172.0(3) . . . . ?
C11 N3 C15 C16 74.1(4) . . . . ?
Fe1 N3 C15 C16 -43.3(3) . . . . ?
C20 N4 C16 C17 -0.1(5) . . . . ?
Fe1 N4 C16 C17 171.8(3) . . . . ?
C20 N4 C16 C15 178.9(3) . . . . ?
Fe1 N4 C16 C15 -9.2(4) . . . . ?
N3 C15 C16 N4 36.9(4) . . . . ?
N3 C15 C16 C17 -144.0(3) . . . . ?
N4 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 C17 C18 -179.2(3) . . . . ?
C25 N6 C18 C19 6.1(6) . . . . ?
C28 N6 C18 C19 -170.5(4) . . . . ?
C25 N6 C18 C17 -174.8(4) . . . . ?
C28 N6 C18 C17 8.6(6) . . . . ?
C16 C17 C18 N6 -179.0(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
N6 C18 C19 C20 179.4(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C16 N4 C20 C19 0.5(5) . . . . ?
Fe1 N4 C20 C19 -170.1(3) . . . . ?
C18 C19 C20 N4 -0.6(6) . . . . ?
C3 N5 C21 C22 -166.1(4) . . . . ?
C24 N5 C21 C22 10.9(5) . . . . ?
N5 C21 C22 C23 -30.0(4) . . . . ?
C21 C22 C23 C24 38.0(5) . . . . ?
C3 N5 C24 C23 -170.4(3) . . . . ?
C21 N5 C24 C23 12.6(4) . . . . ?
C22 C23 C24 N5 -30.8(4) . . . . ?
C18 N6 C25 C26 172.0(4) . . . . ?
C28 N6 C25 C26 -11.0(5) . . . . ?
N6 C25 C26 C27 32.4(4) . . . . ?
C25 C26 C27 C28 -41.6(4) . . . . ?
C18 N6 C28 C27 162.2(4) . . . . ?
C25 N6 C28 C27 -14.8(5) . . . . ?
C26 C27 C28 N6 34.2(4) . . . . ?
O5 S2 C30 F4 -64.6(4) . . . . ?
O6 S2 C30 F4 174.5(3) . . . . ?
O4 S2 C30 F4 54.0(4) . . . . ?
O5 S2 C30 F6 174.1(3) . . . . ?
O6 S2 C30 F6 53.3(4) . . . . ?
O4 S2 C30 F6 -67.3(4) . . . . ?
O5 S2 C30 F5 55.8(4) . . . . ?
O6 S2 C30 F5 -65.1(4) . . . . ?
O4 S2 C30 F5 174.4(3) . . . . ?
C34A O7A C31A C32A -30.7(15) . . . . ?
O7A C31A C32A C33A 19.1(18) . . . . ?
C31A C32A C33A C34A 1.3(18) . . . . ?
C32A C33A C34A O7A -21.8(16) . . . . ?
C31A O7A C34A C33A 32.2(14) . . . . ?
C34B O7B C31B C32B -16(3) . . . . ?
O7B C31B C32B C33B 17(3) . . . . ?
C31B C32B C33B C34B -12(3) . . . . ?
C32B C33B C34B O7B 2(3) . . . . ?
C31B O7B C34B C33B 9(3) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056

