# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2017986'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 F6 Fe N2 O7 S5'
_chemical_formula_weight         730.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.4848(7)
_cell_length_b                   11.4726(3)
_cell_length_c                   20.4806(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.7380(10)
_cell_angle_gamma                90
_cell_volume                     5448.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    8828
_cell_measurement_theta_min      4.30
_cell_measurement_theta_max      74.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    8.828
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4024
_exptl_absorpt_correction_T_max  0.7538
_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      213(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24565
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.813
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5543
_reflns_number_gt                4312
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1081P)²+0.2861P] 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         5543
_refine_ls_number_parameters     442
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.157
_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 0.63289(2) 0.42149(5) 0.52377(3) 0.0398(2) Uani 1 1 d . . . . .
S1 S 0.66208(5) 0.34792(10) 0.64699(5) 0.0506(3) Uani 1 1 d . . . . .
S2 S 0.67753(4) 0.22915(9) 0.50121(6) 0.0487(3) Uani 1 1 d . . . . .
S3 S 0.54611(5) 0.34785(12) 0.42609(6) 0.0609(3) Uani 1 1 d . . . . .
O1 O 0.58573(14) 0.5527(3) 0.54766(16) 0.0595(8) Uani 1 1 d . . . . .
H1A H 0.583933 0.612410 0.522465 0.071 Uiso 1 1 d R U . . .
H1B H 0.598963 0.571757 0.590016 0.071 Uiso 1 1 d R U . . .
N1 N 0.71890(13) 0.4888(3) 0.56476(16) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.64717(16) 0.4992(3) 0.43562(17) 0.0476(8) Uani 1 1 d . . . . .
C1 C 0.75325(17) 0.4805(4) 0.6300(2) 0.0459(9) Uani 1 1 d . . . . .
C2 C 0.80879(19) 0.5306(4) 0.6515(3) 0.0613(12) Uani 1 1 d . . . . .
H2 H 0.832650 0.523440 0.697545 0.074 Uiso 1 1 calc R U . . .
C3 C 0.8276(2) 0.5897(4) 0.6049(3) 0.0654(14) Uani 1 1 d . . . . .
H3 H 0.864475 0.623924 0.619002 0.078 Uiso 1 1 calc R U . . .
C4 C 0.7923(2) 0.5995(4) 0.5362(3) 0.0562(11) Uani 1 1 d . . . . .
C5 C 0.8077(2) 0.6612(4) 0.4841(4) 0.0692(14) Uani 1 1 d . . . . .
H5 H 0.844266 0.696379 0.495366 0.083 Uiso 1 1 calc R U . . .
C6 C 0.7708(3) 0.6702(4) 0.4189(4) 0.0767(18) Uani 1 1 d . . . . .
H6 H 0.782008 0.712157 0.385919 0.092 Uiso 1 1 calc R U . . .
C7 C 0.7148(3) 0.6168(4) 0.3994(3) 0.0625(13) Uani 1 1 d . . . . .
C8 C 0.6737(3) 0.6205(5) 0.3334(3) 0.0779(18) Uani 1 1 d . . . . .
H8 H 0.682078 0.662146 0.298293 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6221(3) 0.5654(5) 0.3190(2) 0.0748(17) Uani 1 1 d . . . . .
H9 H 0.594882 0.569460 0.274646 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6102(2) 0.5021(4) 0.3719(2) 0.0601(12) Uani 1 1 d . . . . .
C11 C 0.69856(19) 0.5542(4) 0.4497(2) 0.0475(9) Uani 1 1 d . . . . .
C12 C 0.73732(18) 0.5476(3) 0.5185(2) 0.0451(9) Uani 1 1 d . . . . .
C13 C 0.7313(2) 0.4183(4) 0.6806(2) 0.0528(10) Uani 1 1 d . . . . .
H13A H 0.729192 0.474627 0.715651 0.063 Uiso 1 1 calc R U . . .
H13B H 0.759792 0.359159 0.703833 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6810(2) 0.1989(4) 0.6389(3) 0.0613(12) Uani 1 1 d . . . . .
H14A H 0.705320 0.171829 0.684301 0.074 Uiso 1 1 calc R U . . .
H14B H 0.645555 0.152421 0.626080 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7115(2) 0.1740(4) 0.5887(3) 0.0598(11) Uani 1 1 d . . . . .
H15A H 0.715639 0.089337 0.586132 0.072 Uiso 1 1 calc R U . . .
H15B H 0.750365 0.207083 0.606532 0.072 Uiso 1 1 calc R U . . .
C16 C 0.61259(19) 0.1483(5) 0.4698(3) 0.0665(14) Uani 1 1 d . . . . .
H16A H 0.620924 0.068374 0.458916 0.080 Uiso 1 1 calc R U . . .
H16B H 0.593114 0.145102 0.504711 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5744(2) 0.2086(5) 0.4053(3) 0.0708(14) Uani 1 1 d . . . . .
H17A H 0.542114 0.157308 0.381584 0.085 Uiso 1 1 calc R U . . .
H17B H 0.596657 0.223257 0.373991 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5540(3) 0.4392(5) 0.3573(3) 0.0752(16) Uani 1 1 d . . . . .
H18A H 0.548510 0.390256 0.316424 0.090 Uiso 1 1 calc R U . . .
H18B H 0.522992 0.497168 0.345660 0.090 Uiso 1 1 calc R U . . .
S4 S 0.64217(5) 0.69640(9) 0.71910(5) 0.0486(3) Uani 1 1 d . . . . .
F1 F 0.56361(14) 0.8566(3) 0.6918(2) 0.0949(11) Uani 1 1 d . . . . .
F2 F 0.59129(15) 0.8136(3) 0.60645(15) 0.0822(9) Uani 1 1 d . . . . .
F3 F 0.64582(14) 0.9168(2) 0.68737(17) 0.0751(9) Uani 1 1 d . . . . .
O2 O 0.65026(16) 0.7208(3) 0.78980(16) 0.0682(9) Uani 1 1 d . . . . .
O3 O 0.69610(15) 0.6884(3) 0.70437(19) 0.0674(9) Uani 1 1 d . . . . .
O4 O 0.60161(17) 0.6072(3) 0.68740(17) 0.0677(9) Uani 1 1 d . . . . .
C19 C 0.6088(2) 0.8278(4) 0.6739(2) 0.0577(11) Uani 1 1 d . . . . .
S5 S 0.49690(10) 0.7262(2) 0.40000(13) 0.0575(5) Uani 0.5 1 d D U P A 1
F4 F 0.5307(4) 0.9097(8) 0.3448(6) 0.111(3) Uani 0.5 1 d D U P A 1
F5 F 0.5065(9) 0.9402(11) 0.4356(9) 0.182(6) Uani 0.5 1 d D U P A 1
F6 F 0.4425(5) 0.9020(12) 0.3326(10) 0.169(6) Uani 0.5 1 d D U P A 1
O5 O 0.4554(5) 0.7187(11) 0.4336(8) 0.096(3) Uani 0.5 1 d D U P A 1
O6 O 0.4808(8) 0.6707(14) 0.3342(6) 0.104(5) Uani 0.5 1 d D U P A 1
O7 O 0.5547(7) 0.718(2) 0.4439(11) 0.110(6) Uani 0.5 1 d D U P A 1
C20 C 0.4947(5) 0.8753(12) 0.3781(7) 0.092(3) Uani 0.5 1 d D U P A 1
S5A S 0.51252(10) 0.8059(2) 0.42236(14) 0.0567(5) Uani 0.5 1 d D U P B 2
F4A F 0.5356(3) 0.8176(11) 0.3072(4) 0.110(3) Uani 0.5 1 d D U P B 2
F5A F 0.4715(8) 0.6950(13) 0.3056(7) 0.128(5) Uani 0.5 1 d D U P B 2
F6A F 0.4496(6) 0.8737(15) 0.2998(6) 0.129(5) Uani 0.5 1 d D U P B 2
O5A O 0.4604(5) 0.7895(12) 0.4355(8) 0.101(4) Uani 0.5 1 d D U P B 2
O6A O 0.5406(6) 0.9152(9) 0.4387(8) 0.104(4) Uani 0.5 1 d D U P B 2
O7A O 0.5538(6) 0.7061(14) 0.4427(7) 0.062(3) Uani 0.5 1 d D U P B 2
C20A C 0.4927(4) 0.8018(10) 0.3308(6) 0.068(2) Uani 0.5 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.050(3) . ?
Fe1 N2 2.141(3) . ?
Fe1 N1 2.145(3) . ?
Fe1 S1 2.5363(12) . ?
Fe1 S3 2.5493(13) . ?
Fe1 S2 2.5694(11) . ?
S1 C14 1.793(5) . ?
S1 C13 1.803(5) . ?
S2 C16 1.774(5) . ?
S2 C15 1.829(5) . ?
S3 C18 1.816(6) . ?
S3 C17 1.845(6) . ?
O1 H1A 0.8504 . ?
O1 H1B 0.8514 . ?
N1 C1 1.333(5) . ?
N1 C12 1.354(5) . ?
N2 C10 1.328(6) . ?
N2 C11 1.353(6) . ?
C1 C2 1.411(6) . ?
C1 C13 1.493(6) . ?
C2 C3 1.366(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.400(8) . ?
C3 H3 0.9400 . ?
C4 C12 1.408(6) . ?
C4 C5 1.428(7) . ?
C5 C6 1.355(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.436(8) . ?
C6 H6 0.9400 . ?
C7 C8 1.404(8) . ?
C7 C11 1.413(6) . ?
C8 C9 1.356(9) . ?
C8 H8 0.9400 . ?
C9 C10 1.410(7) . ?
C9 H9 0.9400 . ?
C10 C18 1.497(8) . ?
C11 C12 1.425(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.479(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.518(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
S4 O2 1.425(3) . ?
S4 O4 1.429(3) . ?
S4 O3 1.449(3) . ?
S4 C19 1.820(5) . ?
F1 C19 1.315(6) . ?
F2 C19 1.318(5) . ?
F3 C19 1.334(5) . ?
S5 O5 1.401(11) . ?
S5 O7 1.416(15) . ?
S5 O6 1.427(11) . ?
S5 C20 1.764(14) . ?
F4 C20 1.336(13) . ?
F5 C20 1.344(15) . ?
F6 C20 1.353(14) . ?
S5A O5A 1.398(9) . ?
S5A O6A 1.418(10) . ?
S5A O7A 1.494(11) . ?
S5A C20A 1.780(11) . ?
F4A C20A 1.303(11) . ?
F5A C20A 1.365(14) . ?
F6A C20A 1.329(12) . ?

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 Fe1 N2 98.77(13) . . ?
O1 Fe1 N1 101.52(13) . . ?
N2 Fe1 N1 76.95(13) . . ?
O1 Fe1 S1 90.41(9) . . ?
N2 Fe1 S1 155.17(10) . . ?
N1 Fe1 S1 78.64(9) . . ?
O1 Fe1 S3 92.25(10) . . ?
N2 Fe1 S3 78.29(10) . . ?
N1 Fe1 S3 153.18(9) . . ?
S1 Fe1 S3 124.61(5) . . ?
O1 Fe1 S2 168.07(11) . . ?
N2 Fe1 S2 90.69(9) . . ?
N1 Fe1 S2 87.63(8) . . ?
S1 Fe1 S2 83.85(4) . . ?
S3 Fe1 S2 82.52(4) . . ?
C14 S1 C13 102.9(2) . . ?
C14 S1 Fe1 102.93(17) . . ?
C13 S1 Fe1 99.23(15) . . ?
C16 S2 C15 104.3(3) . . ?
C16 S2 Fe1 97.53(17) . . ?
C15 S2 Fe1 101.92(16) . . ?
C18 S3 C17 100.3(3) . . ?
C18 S3 Fe1 98.52(18) . . ?
C17 S3 Fe1 100.84(15) . . ?
Fe1 O1 H1A 111.7 . . ?
Fe1 O1 H1B 111.9 . . ?
H1A O1 H1B 109.9 . . ?
C1 N1 C12 119.5(4) . . ?
C1 N1 Fe1 126.2(3) . . ?
C12 N1 Fe1 114.3(3) . . ?
C10 N2 C11 119.4(4) . . ?
C10 N2 Fe1 126.5(3) . . ?
C11 N2 Fe1 114.0(3) . . ?
N1 C1 C2 121.2(4) . . ?
N1 C1 C13 118.5(4) . . ?
C2 C1 C13 120.2(4) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 117.1(4) . . ?
C3 C4 C5 124.3(5) . . ?
C12 C4 C5 118.6(5) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C11 115.7(5) . . ?
C8 C7 C6 125.5(5) . . ?
C11 C7 C6 118.8(5) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 121.6(5) . . ?
N2 C10 C18 118.4(4) . . ?
C9 C10 C18 119.9(5) . . ?
N2 C11 C7 122.8(4) . . ?
N2 C11 C12 117.6(4) . . ?
C7 C11 C12 119.5(4) . . ?
N1 C12 C4 122.4(4) . . ?
N1 C12 C11 116.9(4) . . ?
C4 C12 C11 120.6(4) . . ?
C1 C13 S1 116.9(3) . . ?
C1 C13 H13A 108.1 . . ?
S1 C13 H13A 108.1 . . ?
C1 C13 H13B 108.1 . . ?
S1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 S1 116.8(4) . . ?
C15 C14 H14A 108.1 . . ?
S1 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
S1 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 S2 116.2(3) . . ?
C14 C15 H15A 108.2 . . ?
S2 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
S2 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 S2 107.9(4) . . ?
C17 C16 H16A 110.1 . . ?
S2 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
S2 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 S3 111.5(4) . . ?
C16 C17 H17A 109.3 . . ?
S3 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
S3 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C10 C18 S3 116.3(3) . . ?
C10 C18 H18A 108.2 . . ?
S3 C18 H18A 108.2 . . ?
C10 C18 H18B 108.2 . . ?
S3 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
O2 S4 O4 116.9(2) . . ?
O2 S4 O3 112.7(2) . . ?
O4 S4 O3 114.0(2) . . ?
O2 S4 C19 104.3(2) . . ?
O4 S4 C19 103.2(2) . . ?
O3 S4 C19 103.7(2) . . ?
F1 C19 F2 107.7(4) . . ?
F1 C19 F3 109.1(4) . . ?
F2 C19 F3 106.4(4) . . ?
F1 C19 S4 110.3(4) . . ?
F2 C19 S4 111.9(3) . . ?
F3 C19 S4 111.4(3) . . ?
O5 S5 O7 114.7(12) . . ?
O5 S5 O6 114.4(11) . . ?
O7 S5 O6 119.0(12) . . ?
O5 S5 C20 102.5(7) . . ?
O7 S5 C20 100.0(11) . . ?
O6 S5 C20 102.5(9) . . ?
F4 C20 F5 107.0(12) . . ?
F4 C20 F6 102.3(12) . . ?
F5 C20 F6 111.6(15) . . ?
F4 C20 S5 116.4(9) . . ?
F5 C20 S5 109.5(11) . . ?
F6 C20 S5 109.9(10) . . ?
O5A S5A O6A 118.4(8) . . ?
O5A S5A O7A 114.8(9) . . ?
O6A S5A O7A 112.2(9) . . ?
O5A S5A C20A 104.0(7) . . ?
O6A S5A C20A 102.7(7) . . ?
O7A S5A C20A 101.8(6) . . ?
F4A C20A F6A 110.3(11) . . ?
F4A C20A F5A 103.8(13) . . ?
F6A C20A F5A 103.2(12) . . ?
F4A C20A S5A 114.0(7) . . ?
F6A C20A S5A 113.2(8) . . ?
F5A C20A S5A 111.4(9) . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_complex_6
_database_code_depnum_ccdc_archive 'CCDC 2017989'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 F6 Fe N3 O8.50 S5'
_chemical_formula_weight         1030.91

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                   10.2770(5)
_cell_length_b                   14.2819(8)
_cell_length_c                   15.9309(9)
_cell_angle_alpha                88.000(2)
_cell_angle_beta                 71.475(2)
_cell_angle_gamma                89.017(2)
_cell_volume                     2215.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9488
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.88

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_T_max  0.7454
_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      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68716
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.505
_diffrn_reflns_theta_max         26.419
_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             9071
_reflns_number_gt                6005
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1110P)²+4.1784P] 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         9071
_refine_ls_number_parameters     599
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_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 0.35200(6) 0.54118(5) 0.30750(4) 0.0283(2) Uani 1 1 d . . . . .
S1 S 0.49537(14) 0.49784(9) 0.38337(8) 0.0374(3) Uani 1 1 d . . . . .
S2 S 0.35357(13) 0.38813(9) 0.26483(8) 0.0350(3) Uani 1 1 d . . . . .
S3 S 0.13520(14) 0.51952(10) 0.39660(10) 0.0484(4) Uani 1 1 d . . . . .
O1 O 0.2583(4) 0.6178(2) 0.5172(2) 0.0425(8) Uani 1 1 d . . . . .
N1 N 0.5157(4) 0.5609(3) 0.2102(2) 0.0295(8) Uani 1 1 d . . . . .
N2 N 0.2668(4) 0.5811(3) 0.2209(3) 0.0392(10) Uani 1 1 d . . . . .
N3 N 0.3665(5) 0.8208(3) 0.3948(3) 0.0432(10) Uani 1 1 d . . . . .
C1 C 0.3486(5) 0.6652(3) 0.3596(3) 0.0331(10) Uani 1 1 d . . . . .
C2 C 0.2998(5) 0.6762(3) 0.4576(3) 0.0368(11) Uani 1 1 d . . . . .
C3 C 0.3106(6) 0.7776(4) 0.4754(3) 0.0443(12) Uani 1 1 d . . . . .
C4 C 0.3892(5) 0.7507(3) 0.3250(3) 0.0359(11) Uani 1 1 d . . . . .
C5 C 0.2772(7) 0.8277(4) 0.5507(4) 0.0599(17) Uani 1 1 d . . . . .
H5 H 0.239271 0.797660 0.607282 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3002(9) 0.9242(4) 0.5427(4) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.277192 0.961066 0.593974 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3564(9) 0.9654(4) 0.4600(4) 0.074(2) Uani 1 1 d . . . . .
H7 H 0.371080 1.031126 0.454178 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3917(7) 0.9122(4) 0.3853(4) 0.0577(16) Uani 1 1 d . . . . .
H8 H 0.433208 0.940322 0.328257 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4540(6) 0.7882(3) 0.2337(3) 0.0423(12) Uani 1 1 d . . . . .
C10 C 0.5949(7) 0.7989(5) 0.2008(4) 0.0596(16) Uani 1 1 d . . . . .
H10 H 0.650791 0.782456 0.236477 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6532(9) 0.8339(6) 0.1152(5) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.749972 0.841162 0.092437 0.099 Uiso 1 1 calc R U . . .
C12 C 0.5753(11) 0.8581(5) 0.0627(5) 0.084(3) Uani 1 1 d . . . . .
H12 H 0.617358 0.881661 0.003923 0.100 Uiso 1 1 calc R U . . .
C13 C 0.4370(10) 0.8483(5) 0.0951(4) 0.076(2) Uani 1 1 d . . . . .
H13 H 0.382012 0.865156 0.058976 0.091 Uiso 1 1 calc R U . . .
C14 C 0.3755(7) 0.8137(4) 0.1812(4) 0.0573(16) Uani 1 1 d . . . . .
H14 H 0.278586 0.807676 0.203644 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6458(5) 0.5444(3) 0.2096(3) 0.0350(10) Uani 1 1 d . . . . .
C16 C 0.7548(6) 0.5513(4) 0.1299(4) 0.0518(15) Uani 1 1 d . . . . .
H16 H 0.845627 0.537334 0.129549 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7312(7) 0.5780(4) 0.0524(4) 0.0587(17) Uani 1 1 d . . . . .
H17 H 0.805944 0.583464 -0.000987 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5994(7) 0.5969(4) 0.0516(3) 0.0540(16) Uani 1 1 d . . . . .
C19 C 0.5563(11) 0.6247(5) -0.0241(4) 0.078(3) Uani 1 1 d . . . . .
H19 H 0.624340 0.633301 -0.080311 0.094 Uiso 1 1 calc R U . . .
C20 C 0.4247(12) 0.6388(5) -0.0178(5) 0.083(3) Uani 1 1 d . . . . .
H20 H 0.402169 0.657978 -0.069185 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3174(8) 0.6257(4) 0.0641(4) 0.0632(19) Uani 1 1 d . . . . .
C22 C 0.1742(11) 0.6381(5) 0.0808(7) 0.089(3) Uani 1 1 d . . . . .
H22 H 0.140327 0.658785 0.034355 0.107 Uiso 1 1 calc R U . . .
C23 C 0.0874(9) 0.6206(5) 0.1617(7) 0.087(3) Uani 1 1 d . . . . .
H23 H -0.008003 0.630709 0.172179 0.104 Uiso 1 1 calc R U . . .
C24 C 0.1330(6) 0.5876(4) 0.2324(5) 0.0591(17) Uani 1 1 d . . . . .
C25 C 0.3558(6) 0.5984(3) 0.1388(4) 0.0433(13) Uani 1 1 d . . . . .
C26 C 0.4936(6) 0.5868(3) 0.1326(3) 0.0377(11) Uani 1 1 d . . . . .
C27 C 0.6598(5) 0.5204(4) 0.2979(4) 0.0413(12) Uani 1 1 d . . . . .
H27A H 0.705768 0.572726 0.316172 0.050 Uiso 1 1 calc R U . . .
H27B H 0.719037 0.464177 0.293062 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4924(7) 0.3717(4) 0.3895(4) 0.0548(15) Uani 1 1 d . . . . .
H28A H 0.578536 0.348297 0.398237 0.066 Uiso 1 1 calc R U . . .
H28B H 0.415308 0.350966 0.441752 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4769(6) 0.3282(4) 0.3076(4) 0.0493(14) Uani 1 1 d . . . . .
H29A H 0.448477 0.262184 0.322043 0.059 Uiso 1 1 calc R U . . .
H29B H 0.567327 0.328323 0.260720 0.059 Uiso 1 1 calc R U . . .
C30 C 0.1863(7) 0.3435(5) 0.3284(5) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.130688 0.338804 0.288139 0.087 Uiso 1 1 calc R U . . .
H30B H 0.198243 0.279283 0.350387 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1109(7) 0.3972(5) 0.4020(6) 0.084(3) Uani 1 1 d . . . . .
H31A H 0.132660 0.371973 0.454734 0.101 Uiso 1 1 calc R U . . .
H31B H 0.012135 0.385920 0.412595 0.101 Uiso 1 1 calc R U . . .
C32 C 0.0435(7) 0.5557(6) 0.3201(6) 0.086(3) Uani 1 1 d . . . . .
H32A H -0.011829 0.502418 0.312764 0.103 Uiso 1 1 calc R U . . .
H32B H -0.020750 0.607128 0.346523 0.103 Uiso 1 1 calc R U . . .
S4 S 0.08192(15) 0.67706(11) 0.82300(10) 0.0503(4) Uani 1 1 d . . . . .
F1 F -0.1568(5) 0.7569(4) 0.8794(5) 0.134(2) Uani 1 1 d . . . . .
F2 F -0.0473(7) 0.7429(6) 0.9748(4) 0.143(3) Uani 1 1 d . . . . .
F3 F 0.0086(7) 0.8473(4) 0.8615(7) 0.173(4) Uani 1 1 d . . . . .
O2 O 0.2004(5) 0.6848(4) 0.8470(5) 0.0963(18) Uani 1 1 d . . . . .
O3 O 0.1005(9) 0.7112(7) 0.7342(4) 0.161(4) Uani 1 1 d . . . . .
O4 O 0.0040(5) 0.5941(4) 0.8416(4) 0.0878(16) Uani 1 1 d . . . . .
C33 C -0.0342(10) 0.7618(7) 0.8851(9) 0.102(3) Uani 1 1 d . . . . .
S5 S 0.24029(19) 0.20695(11) 0.57920(13) 0.0642(5) Uani 1 1 d . . . . .
F4 F -0.0092(8) 0.1807(6) 0.6843(7) 0.206(5) Uani 1 1 d . . . . .
F5 F 0.0520(8) 0.0870(5) 0.5777(7) 0.194(4) Uani 1 1 d . . . . .
F6 F 0.0003(8) 0.2297(6) 0.5542(8) 0.210(5) Uani 1 1 d . . . . .
O5 O 0.2323(6) 0.2986(4) 0.6056(5) 0.101(2) Uani 1 1 d . . . . .
O6 O 0.2892(9) 0.1974(4) 0.4834(4) 0.119(3) Uani 1 1 d . . . . .
O7 O 0.3005(9) 0.1401(4) 0.6189(5) 0.132(3) Uani 1 1 d . . . . .
C34 C 0.0607(13) 0.1747(7) 0.6013(10) 0.123(4) Uani 1 1 d . . . . .
O8 O 0.4282(7) 0.0785(3) 0.2465(3) 0.0826(16) Uani 1 1 d . . . . .
C35 C 0.6648(12) 0.0803(8) 0.2208(9) 0.137(5) Uani 1 1 d . . . . .
H35A H 0.752785 0.096033 0.176117 0.205 Uiso 1 1 calc R U . . .
H35B H 0.664983 0.013955 0.238496 0.205 Uiso 1 1 calc R U . . .
H35C H 0.651313 0.118869 0.272597 0.205 Uiso 1 1 calc R U . . .
C36 C 0.5532(12) 0.0986(6) 0.1834(6) 0.099(3) Uani 1 1 d . . . . .
H36A H 0.554704 0.165101 0.163537 0.119 Uiso 1 1 calc R U . . .
H36B H 0.566014 0.059253 0.131377 0.119 Uiso 1 1 calc R U . . .
C37 C 0.3133(12) 0.0964(7) 0.2183(6) 0.105(3) Uani 1 1 d . . . . .
H37A H 0.321188 0.060101 0.165027 0.126 Uiso 1 1 calc R U . . .
H37B H 0.309151 0.163775 0.202568 0.126 Uiso 1 1 calc R U . . .
C38 C 0.1854(13) 0.0689(8) 0.2912(9) 0.139(5) Uani 1 1 d . . . . .
H38A H 0.104973 0.092497 0.276504 0.209 Uiso 1 1 calc R U . . .
H38B H 0.186721 0.095715 0.346715 0.209 Uiso 1 1 calc R U . . .
H38C H 0.180978 0.000430 0.298083 0.209 Uiso 1 1 calc R U . . .
O9 O 0.0448(16) 0.0204(13) 0.9713(11) 0.102(4) Uani 0.5 1 d D U P A -1
C39 C -0.010(3) 0.111(2) 0.8605(17) 0.174(12) Uani 0.5 1 d D U P A -1
H39A H 0.063842 0.148619 0.868416 0.262 Uiso 0.5 1 calc R U P A -1
H39B H -0.077658 0.153151 0.846405 0.262 Uiso 0.5 1 calc R U P A -1
H39C H 0.027528 0.068337 0.812010 0.262 Uiso 0.5 1 calc R U P A -1
C40 C -0.080(2) 0.055(3) 0.946(2) 0.136(9) Uani 0.5 1 d D U P A -1
H40A H -0.133562 0.002607 0.935010 0.163 Uiso 0.5 1 calc R U P A -1
H40B H -0.140979 0.095420 0.991551 0.163 Uiso 0.5 1 calc R U P A -1
C41 C 0.013(3) -0.0450(18) 1.0514(17) 0.108(7) Uani 0.5 1 d D U P A -1
H41A H -0.038453 -0.099176 1.041351 0.129 Uiso 0.5 1 calc R U P A -1
H41B H -0.047453 -0.011972 1.103135 0.129 Uiso 0.5 1 calc R U P A -1
C42 C 0.138(3) -0.081(3) 1.074(2) 0.180(14) Uani 0.5 1 d D U P A -1
H42A H 0.186716 -0.126739 1.029697 0.271 Uiso 0.5 1 calc R U P A -1
H42B H 0.108579 -0.111661 1.132605 0.271 Uiso 0.5 1 calc R U P A -1
H42C H 0.198504 -0.028898 1.072662 0.271 Uiso 0.5 1 calc R U P A -1


_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 N1 1.908(4) . ?
Fe1 N2 1.921(4) . ?
Fe1 C1 1.977(5) . ?
Fe1 S3 2.2490(14) . ?
Fe1 S1 2.2502(13) . ?
Fe1 S2 2.3099(13) . ?
S1 C28 1.801(6) . ?
S1 C27 1.827(5) . ?
S2 C30 1.809(6) . ?
S2 C29 1.809(5) . ?
S3 C31 1.764(7) . ?
S3 C32 1.819(8) . ?
O1 C2 1.216(6) . ?
N1 C15 1.350(6) . ?
N1 C26 1.366(6) . ?
N2 C24 1.331(7) . ?
N2 C25 1.354(7) . ?
N3 C8 1.330(7) . ?
N3 C3 1.359(7) . ?
N3 C4 1.482(6) . ?
C1 C4 1.340(7) . ?
C1 C2 1.493(7) . ?
C2 C3 1.498(7) . ?
C3 C5 1.363(7) . ?
C4 C9 1.480(7) . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.371(8) . ?
C9 C10 1.384(8) . ?
C10 C11 1.382(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.357(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.403(7) . ?
C15 C27 1.488(7) . ?
C16 C17 1.371(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(10) . ?
C17 H17 0.9500 . ?
C18 C26 1.403(8) . ?
C18 C19 1.452(9) . ?
C19 C20 1.336(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.425(12) . ?
C20 H20 0.9500 . ?
C21 C25 1.409(7) . ?
C21 C22 1.418(12) . ?
C22 C23 1.331(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(10) . ?
C23 H23 0.9500 . ?
C24 C32 1.470(11) . ?
C25 C26 1.395(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.518(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.425(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
S4 O2 1.394(5) . ?
S4 O4 1.411(5) . ?
S4 O3 1.436(7) . ?
S4 C33 1.775(10) . ?
F1 C33 1.295(10) . ?
F2 C33 1.408(13) . ?
F3 C33 1.307(11) . ?
S5 O7 1.371(6) . ?
S5 O5 1.382(5) . ?
S5 O6 1.458(6) . ?
S5 C34 1.830(12) . ?
F4 C34 1.295(15) . ?
F5 C34 1.333(12) . ?
F6 C34 1.342(13) . ?
O8 C36 1.383(11) . ?
O8 C37 1.407(11) . ?
C35 C36 1.467(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.499(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O9 C41 1.507(16) . ?
O9 C40 1.536(17) . ?
C39 C40 1.523(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
N1 Fe1 N2 82.38(18) . . ?
N1 Fe1 C1 96.42(18) . . ?
N2 Fe1 C1 96.27(18) . . ?
N1 Fe1 S3 166.28(12) . . ?
N2 Fe1 S3 84.37(15) . . ?
C1 Fe1 S3 88.50(14) . . ?
N1 Fe1 S1 84.83(12) . . ?
N2 Fe1 S1 167.19(14) . . ?
C1 Fe1 S1 85.71(14) . . ?
S3 Fe1 S1 108.37(6) . . ?
N1 Fe1 S2 88.16(12) . . ?
N2 Fe1 S2 90.22(12) . . ?
C1 Fe1 S2 172.49(14) . . ?
S3 Fe1 S2 88.39(5) . . ?
S1 Fe1 S2 88.79(5) . . ?
C28 S1 C27 101.7(3) . . ?
C28 S1 Fe1 105.72(19) . . ?
C27 S1 Fe1 99.65(16) . . ?
C30 S2 C29 106.7(4) . . ?
C30 S2 Fe1 104.6(2) . . ?
C29 S2 Fe1 104.94(18) . . ?
C31 S3 C32 100.8(4) . . ?
C31 S3 Fe1 105.0(2) . . ?
C32 S3 Fe1 99.5(3) . . ?
C15 N1 C26 118.6(4) . . ?
C15 N1 Fe1 126.9(3) . . ?
C26 N1 Fe1 114.2(3) . . ?
C24 N2 C25 118.3(5) . . ?
C24 N2 Fe1 127.1(5) . . ?
C25 N2 Fe1 114.4(3) . . ?
C8 N3 C3 122.4(5) . . ?
C8 N3 C4 128.4(5) . . ?
C3 N3 C4 109.1(4) . . ?
C4 C1 C2 105.3(4) . . ?
C4 C1 Fe1 133.4(4) . . ?
C2 C1 Fe1 121.2(3) . . ?
O1 C2 C1 130.0(4) . . ?
O1 C2 C3 121.9(4) . . ?
C1 C2 C3 108.1(4) . . ?
N3 C3 C5 120.5(5) . . ?
N3 C3 C2 105.8(4) . . ?
C5 C3 C2 133.7(5) . . ?
C1 C4 C9 133.7(4) . . ?
C1 C4 N3 111.6(4) . . ?
C9 C4 N3 114.7(4) . . ?
C3 C5 C6 118.3(6) . . ?
C3 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.7(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N3 C8 C7 118.6(6) . . ?
N3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C14 C9 C10 119.3(6) . . ?
C14 C9 C4 120.7(5) . . ?
C10 C9 C4 120.0(5) . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.3(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.4(7) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N1 C15 C16 120.2(5) . . ?
N1 C15 C27 114.6(4) . . ?
C16 C15 C27 125.2(5) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C26 116.9(5) . . ?
C17 C18 C19 127.5(6) . . ?
C26 C18 C19 115.6(7) . . ?
C20 C19 C18 122.5(7) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 121.7(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C25 C21 C22 114.9(7) . . ?
C25 C21 C20 117.2(7) . . ?
C22 C21 C20 127.9(7) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 122.0(7) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
N2 C24 C23 119.8(7) . . ?
N2 C24 C32 114.9(6) . . ?
C23 C24 C32 125.3(7) . . ?
N2 C25 C26 114.3(4) . . ?
N2 C25 C21 124.7(6) . . ?
C26 C25 C21 121.0(6) . . ?
N1 C26 C25 114.7(5) . . ?
N1 C26 C18 123.3(5) . . ?
C25 C26 C18 122.0(5) . . ?
C15 C27 S1 113.1(3) . . ?
C15 C27 H27A 109.0 . . ?
S1 C27 H27A 109.0 . . ?
C15 C27 H27B 109.0 . . ?
S1 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 S1 113.5(4) . . ?
C29 C28 H28A 108.9 . . ?
S1 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
S1 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 S2 113.8(4) . . ?
C28 C29 H29A 108.8 . . ?
S2 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
S2 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 S2 116.0(5) . . ?
C31 C30 H30A 108.3 . . ?
S2 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
S2 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 S3 118.7(5) . . ?
C30 C31 H31A 107.6 . . ?
S3 C31 H31A 107.6 . . ?
C30 C31 H31B 107.6 . . ?
S3 C31 H31B 107.6 . . ?
H31A C31 H31B 107.1 . . ?
C24 C32 S3 114.1(5) . . ?
C24 C32 H32A 108.7 . . ?
S3 C32 H32A 108.7 . . ?
C24 C32 H32B 108.7 . . ?
S3 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
O2 S4 O4 121.1(4) . . ?
O2 S4 O3 112.6(4) . . ?
O4 S4 O3 110.8(4) . . ?
O2 S4 C33 105.5(4) . . ?
O4 S4 C33 103.1(4) . . ?
O3 S4 C33 101.1(6) . . ?
F1 C33 F3 107.1(8) . . ?
F1 C33 F2 106.1(9) . . ?
F3 C33 F2 110.7(10) . . ?
F1 C33 S4 114.1(8) . . ?
F3 C33 S4 112.1(8) . . ?
F2 C33 S4 106.7(6) . . ?
O7 S5 O5 119.7(4) . . ?
O7 S5 O6 110.0(5) . . ?
O5 S5 O6 113.9(4) . . ?
O7 S5 C34 108.1(5) . . ?
O5 S5 C34 103.5(5) . . ?
O6 S5 C34 99.2(6) . . ?
F4 C34 F5 108.1(10) . . ?
F4 C34 F6 108.4(13) . . ?
F5 C34 F6 106.7(12) . . ?
F4 C34 S5 111.7(10) . . ?
F5 C34 S5 110.4(9) . . ?
F6 C34 S5 111.3(8) . . ?
C36 O8 C37 114.7(7) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 C35 110.0(8) . . ?
O8 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
O8 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O8 C37 C38 109.4(7) . . ?
O8 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
O8 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 O9 C40 115.4(18) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 O9 101.0(17) . . ?
C39 C40 H40A 111.6 . . ?
O9 C40 H40A 111.6 . . ?
C39 C40 H40B 111.6 . . ?
O9 C40 H40B 111.6 . . ?
H40A C40 H40B 109.4 . . ?
O9 C41 C42 115(2) . . ?
O9 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
O9 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         1.039
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 2017988'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H29 F6 Fe N3 O7 S5'
_chemical_formula_weight         909.74

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                   13.0248(8)
_cell_length_b                   13.4754(9)
_cell_length_c                   21.3868(13)
_cell_angle_alpha                86.090(2)
_cell_angle_beta                 76.878(2)
_cell_angle_gamma                81.685(2)
_cell_volume                     3614.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.30

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_T_max  0.7454
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53395
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14806
_reflns_number_gt                11317
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1383P)²+15.6627P] 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         14806
_refine_ls_number_parameters     1139
_refine_ls_number_restraints     1038
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0937
_refine_ls_wR_factor_ref         0.2745
_refine_ls_wR_factor_gt          0.2569
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.069
_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 0.93598(6) 0.05191(5) 0.80425(3) 0.0329(2) Uani 1 1 d . . . . .
S1 S 1.03525(14) 0.17391(12) 0.76295(9) 0.0504(4) Uani 1 1 d . . . . .
S2 S 1.09075(14) -0.06079(12) 0.78665(9) 0.0523(4) Uani 1 1 d . . . . .
S3 S 0.93220(15) 0.03217(11) 0.91101(7) 0.0485(4) Uani 1 1 d . . . . .
O1 O 0.7006(4) 0.1815(3) 0.7474(2) 0.0494(10) Uani 1 1 d . . . . .
H1 H 0.730855 0.228271 0.729165 0.074 Uiso 1 1 calc R U . . .
N1 N 0.9228(4) 0.0420(3) 0.7178(2) 0.0399(11) Uani 1 1 d . . . . .
N2 N 0.8563(4) -0.0590(3) 0.8184(2) 0.0376(10) Uani 1 1 d . . . . .
N3 N 0.7272(4) 0.3080(3) 0.8729(2) 0.0336(9) Uani 1 1 d . . . . .
C1 C 0.8161(5) 0.1601(4) 0.8284(2) 0.0333(11) Uani 1 1 d . . . . .
C2 C 0.7044(5) 0.1766(4) 0.8148(3) 0.0384(12) Uani 1 1 d . . . . .
C3 C 0.6564(5) 0.2760(4) 0.8450(3) 0.0395(12) Uani 1 1 d . . . . .
C4 C 0.8233(5) 0.2381(4) 0.8629(3) 0.0363(12) Uani 1 1 d . . . . .
H4 H 0.882979 0.245692 0.878238 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5564(5) 0.3314(5) 0.8474(3) 0.0525(16) Uani 1 1 d . . . . .
H5 H 0.506899 0.308393 0.828677 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5334(6) 0.4195(5) 0.8778(3) 0.0564(17) Uani 1 1 d . . . . .
H6 H 0.467062 0.456965 0.879616 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6061(5) 0.4558(4) 0.9064(3) 0.0457(14) Uani 1 1 d . . . . .
C8 C 0.7079(5) 0.3973(4) 0.9043(3) 0.0392(12) Uani 1 1 d . . . . .
C9 C 0.6390(5) 0.0966(5) 0.8469(3) 0.0494(15) Uani 1 1 d . . . . .
H9A H 0.646043 0.085872 0.890687 0.074 Uiso 1 1 calc R U . . .
H9B H 0.663451 0.035270 0.824561 0.074 Uiso 1 1 calc R U . . .
H9C H 0.565633 0.117489 0.846082 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5866(6) 0.5488(5) 0.9374(3) 0.0561(18) Uani 1 1 d . . . . .
H10 H 0.521441 0.588798 0.940068 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6624(7) 0.5798(5) 0.9631(3) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.648777 0.641709 0.982217 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7594(7) 0.5211(5) 0.9614(3) 0.0577(18) Uani 1 1 d . . . . .
H12 H 0.809478 0.543647 0.979852 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7829(6) 0.4290(5) 0.9325(3) 0.0489(15) Uani 1 1 d . . . . .
H13 H 0.847660 0.389317 0.931993 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9570(5) 0.1028(5) 0.6679(3) 0.0499(16) Uani 1 1 d . . . . .
C15 C 0.9524(6) 0.0803(7) 0.6056(3) 0.064(2) Uani 1 1 d . . . . .
H15B H 0.976510 0.123186 0.571096 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9125(6) -0.0048(7) 0.5952(3) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.911370 -0.020106 0.553584 0.083 Uiso 1 1 calc R U . . .
C17 C 0.8737(5) -0.0684(5) 0.6468(3) 0.0535(18) Uani 1 1 d . . . . .
C18 C 0.8267(6) -0.1594(7) 0.6457(5) 0.069(3) Uani 1 1 d . . . . .
H18 H 0.822571 -0.182197 0.606346 0.082 Uiso 1 1 calc R U . . .
C19 C 0.7894(6) -0.2114(6) 0.6993(5) 0.071(3) Uani 1 1 d . . . . .
H19 H 0.759063 -0.268742 0.696128 0.085 Uiso 1 1 calc R U . . .
C20 C 0.7945(5) -0.1817(4) 0.7624(4) 0.0523(17) Uani 1 1 d . . . . .
C21 C 0.7558(6) -0.2280(5) 0.8221(5) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.720705 -0.283960 0.824244 0.081 Uiso 1 1 calc R U . . .
C22 C 0.7693(6) -0.1914(5) 0.8771(4) 0.0611(19) Uani 1 1 d . . . . .
H22 H 0.744816 -0.223382 0.916450 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8202(6) -0.1050(4) 0.8746(3) 0.0482(15) Uani 1 1 d . . . . .
C24 C 0.8430(5) -0.0967(4) 0.7637(3) 0.0397(12) Uani 1 1 d . . . . .
C25 C 0.8811(5) -0.0400(4) 0.7078(3) 0.0408(13) Uani 1 1 d . . . . .
C26 C 0.9936(6) 0.1956(5) 0.6859(3) 0.0559(18) Uani 1 1 d . . . . .
H26A H 0.936132 0.250886 0.689424 0.067 Uiso 1 1 calc R U . . .
H26B H 1.052682 0.213668 0.652604 0.067 Uiso 1 1 calc R U . . .
C27 C 1.1679(6) 0.1050(8) 0.7328(5) 0.078(3) Uani 1 1 d . . . . .
H27A H 1.171026 0.077581 0.691528 0.093 Uiso 1 1 calc R U . . .
H27B H 1.221248 0.150109 0.727039 0.093 Uiso 1 1 calc R U . . .
C28 C 1.1906(7) 0.0192(6) 0.7814(5) 0.074(2) Uani 1 1 d . . . . .
H28A H 1.186723 0.045712 0.823048 0.089 Uiso 1 1 calc R U . . .
H28B H 1.260842 -0.017493 0.766680 0.089 Uiso 1 1 calc R U . . .
C29 C 1.0877(7) -0.1228(5) 0.8657(4) 0.065(2) Uani 1 1 d . . . . .
H29A H 1.040475 -0.173822 0.872149 0.078 Uiso 1 1 calc R U . . .
H29B H 1.158361 -0.155751 0.867381 0.078 Uiso 1 1 calc R U . . .
C30 C 1.0507(7) -0.0502(5) 0.9185(4) 0.0609(19) Uani 1 1 d . . . . .
H30A H 1.106875 -0.010208 0.918554 0.073 Uiso 1 1 calc R U . . .
H30B H 1.037107 -0.087316 0.959354 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8342(7) -0.0538(5) 0.9320(3) 0.0593(18) Uani 1 1 d . . . . .
H31A H 0.855673 -0.104376 0.962727 0.071 Uiso 1 1 calc R U . . .
H31B H 0.766535 -0.017330 0.952536 0.071 Uiso 1 1 calc R U . . .
Fe2 Fe 0.20640(7) 0.55248(6) 0.72692(4) 0.0394(2) Uani 1 1 d . . . . .
S4 S 0.10450(12) 0.42934(11) 0.72796(9) 0.0499(4) Uani 1 1 d . . . . .
S5 S 0.06361(14) 0.64095(11) 0.79440(9) 0.0526(4) Uani 1 1 d . . . . .
S6 S 0.28877(15) 0.52628(11) 0.81043(8) 0.0504(4) Uani 1 1 d . . . . .
O2 O 0.4628(5) 0.5470(4) 0.6062(3) 0.0726(15) Uani 1 1 d . . . . .
H2 H 0.500742 0.538223 0.632370 0.109 Uiso 1 1 calc R U . . .
N4 N 0.1476(4) 0.6079(4) 0.6556(3) 0.0420(11) Uani 1 1 d . . . . .
N5 N 0.2816(4) 0.6663(4) 0.7088(3) 0.0452(12) Uani 1 1 d . . . . .
N6 N 0.4360(4) 0.3091(4) 0.6592(3) 0.0404(11) Uani 1 1 d . . . . .
C32 C 0.3238(5) 0.4569(4) 0.6795(3) 0.0413(13) Uani 1 1 d . . . . .
C33 C 0.3979(5) 0.4657(5) 0.6135(3) 0.0439(13) Uani 1 1 d . . . . .
C34 C 0.4675(5) 0.3644(5) 0.6068(3) 0.0447(14) Uani 1 1 d . . . . .
C35 C 0.3504(5) 0.3645(4) 0.7033(3) 0.0404(12) Uani 1 1 d . . . . .
H35 H 0.317572 0.339325 0.743276 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5507(6) 0.3272(7) 0.5573(4) 0.068(2) Uani 1 1 d . . . . .
H36 H 0.572989 0.366640 0.520696 0.081 Uiso 1 1 calc R U . . .
C37 C 0.5989(6) 0.2312(7) 0.5641(4) 0.069(2) Uani 1 1 d . . . . .
H37 H 0.655226 0.205522 0.531799 0.082 Uiso 1 1 calc R U . . .
C38 C 0.5656(5) 0.1715(6) 0.6180(4) 0.0584(19) Uani 1 1 d . . . . .
C39 C 0.4817(5) 0.2107(4) 0.6681(3) 0.0434(14) Uani 1 1 d . . . . .
C40 C 0.3414(5) 0.4824(5) 0.5607(3) 0.0408(13) Uani 1 1 d . . . . .
H40A H 0.291028 0.435473 0.565524 0.061 Uiso 1 1 calc R U . . .
H40B H 0.391614 0.473180 0.520395 0.061 Uiso 1 1 calc R U . . .
H40C H 0.304578 0.549596 0.561701 0.061 Uiso 1 1 calc R U . . .
C41 C 0.6118(6) 0.0714(6) 0.6253(5) 0.068(2) Uani 1 1 d . . . . .
H41 H 0.666815 0.043567 0.593008 0.081 Uiso 1 1 calc R U . . .
C42 C 0.5770(6) 0.0150(6) 0.6790(5) 0.064(2) Uani 1 1 d . . . . .
H42 H 0.608707 -0.050836 0.683132 0.076 Uiso 1 1 calc R U . . .
C43 C 0.4930(6) 0.0555(5) 0.7285(4) 0.0573(18) Uani 1 1 d . . . . .
H43 H 0.469588 0.016302 0.764996 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4460(5) 0.1524(5) 0.7228(3) 0.0489(15) Uani 1 1 d . . . . .
H44 H 0.390540 0.179038 0.755261 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0789(5) 0.5683(5) 0.6298(4) 0.0503(15) Uani 1 1 d . . . . .
C46 C 0.0345(5) 0.6222(6) 0.5817(4) 0.0597(18) Uani 1 1 d . . . . .
H46 H -0.013034 0.594385 0.563840 0.072 Uiso 1 1 calc R U . . .
C47 C 0.0611(6) 0.7164(6) 0.5607(4) 0.0598(18) Uani 1 1 d . . . . .
H47 H 0.030115 0.752298 0.529418 0.072 Uiso 1 1 calc R U . . .
C48 C 0.1347(5) 0.7579(5) 0.5864(3) 0.0498(16) Uani 1 1 d . . . . .
C49 C 0.1726(6) 0.8521(5) 0.5689(3) 0.0583(19) Uani 1 1 d . . . . .
H49 H 0.145287 0.893821 0.538370 0.070 Uiso 1 1 calc R U . . .
C50 C 0.2481(6) 0.8829(5) 0.5956(3) 0.0569(18) Uani 1 1 d . . . . .
H50 H 0.271685 0.944577 0.582758 0.068 Uiso 1 1 calc R U . . .
C51 C 0.2907(5) 0.8221(4) 0.6425(3) 0.0489(15) Uani 1 1 d . . . . .
C52 C 0.3725(7) 0.8426(6) 0.6728(4) 0.065(2) Uani 1 1 d . . . . .
H52 H 0.403554 0.901156 0.661852 0.078 Uiso 1 1 calc R U . . .
C53 C 0.4051(6) 0.7755(6) 0.7181(4) 0.0641(19) Uani 1 1 d . . . . .
H53 H 0.458148 0.789013 0.737733 0.077 Uiso 1 1 calc R U . . .
C54 C 0.3593(6) 0.6879(5) 0.7348(4) 0.0526(16) Uani 1 1 d . . . . .
C55 C 0.2509(5) 0.7320(4) 0.6630(3) 0.0433(13) Uani 1 1 d . . . . .
C56 C 0.1747(5) 0.6994(4) 0.6344(3) 0.0406(13) Uani 1 1 d . . . . .
C57 C 0.0612(6) 0.4641(5) 0.6533(4) 0.0573(17) Uani 1 1 d . . . . .
H57A H 0.099674 0.417544 0.620669 0.069 Uiso 1 1 calc R U . . .
H57B H -0.013889 0.458223 0.659946 0.069 Uiso 1 1 calc R U . . .
C58 C -0.0175(6) 0.4628(5) 0.7860(4) 0.0596(18) Uani 1 1 d . . . . .
H58A H -0.074196 0.434036 0.774163 0.071 Uiso 1 1 calc R U . . .
H58B H -0.009669 0.434150 0.827738 0.071 Uiso 1 1 calc R U . . .
C59 C -0.0479(6) 0.5736(6) 0.7907(4) 0.064(2) Uani 1 1 d . . . . .
H59A H -0.103768 0.587107 0.828870 0.077 Uiso 1 1 calc R U . . .
H59B H -0.076426 0.599364 0.753772 0.077 Uiso 1 1 calc R U . . .
C60 C 0.0868(7) 0.5997(6) 0.8728(4) 0.069(2) Uani 1 1 d . . . . .
H60A H 0.040878 0.642509 0.905356 0.083 Uiso 1 1 calc R U . . .
H60B H 0.071044 0.531445 0.882578 0.083 Uiso 1 1 calc R U . . .
C61 C 0.2010(7) 0.6047(6) 0.8727(4) 0.066(2) Uani 1 1 d . . . . .
H61A H 0.214830 0.581897 0.914381 0.079 Uiso 1 1 calc R U . . .
H61B H 0.215363 0.673641 0.864963 0.079 Uiso 1 1 calc R U . . .
C62 C 0.3937(7) 0.6063(6) 0.7816(4) 0.0649(19) Uani 1 1 d . . . . .
H62A H 0.408508 0.636905 0.817769 0.078 Uiso 1 1 calc R U . . .
H62B H 0.458332 0.565713 0.760373 0.078 Uiso 1 1 calc R U . . .
S7 S 1.09720(19) 0.28085(15) 0.94756(10) 0.0668(5) Uani 1 1 d D U . . .
F1 F 1.2879(7) 0.3239(8) 0.9094(4) 0.153(3) Uani 1 1 d D U . . .
F2 F 1.2338(9) 0.2485(7) 0.8423(3) 0.164(3) Uani 1 1 d D U . . .
F3 F 1.2754(8) 0.1669(7) 0.9245(5) 0.207(5) Uani 1 1 d D U . . .
O3 O 1.1051(6) 0.2822(5) 1.0127(3) 0.0859(18) Uani 1 1 d D U . . .
O4 O 1.0639(9) 0.3717(7) 0.9207(5) 0.151(4) Uani 1 1 d D U . . .
O5 O 1.0572(10) 0.1923(7) 0.9355(4) 0.145(3) Uani 1 1 d D U . . .
C63 C 1.2223(9) 0.2515(7) 0.9051(4) 0.097(2) Uani 1 1 d D U . . .
S8 S 0.7273(2) 0.45712(19) 0.69019(14) 0.0893(7) Uani 1 1 d D U . . .
F4 F 0.8889(5) 0.4204(7) 0.5862(4) 0.131(2) Uani 1 1 d D U . . .
F5 F 0.7704(9) 0.3257(8) 0.5955(5) 0.178(3) Uani 1 1 d D U . . .
F6 F 0.7373(6) 0.4793(8) 0.5693(4) 0.155(3) Uani 1 1 d D U . . .
O6 O 0.6159(6) 0.4548(7) 0.6968(4) 0.121(3) Uani 1 1 d D U . . .
O7 O 0.7814(6) 0.3747(5) 0.7174(4) 0.098(2) Uani 1 1 d D U . . .
O8 O 0.7767(9) 0.5465(6) 0.6877(6) 0.151(3) Uani 1 1 d D U . . .
C64 C 0.7832(8) 0.4222(9) 0.6061(5) 0.107(2) Uani 1 1 d D U . . .
S9 S 0.2264(7) 0.1948(6) 0.5330(4) 0.0699(15) Uani 0.5 1 d D U P A 1
F7 F 0.3997(10) 0.2727(10) 0.4805(7) 0.093(3) Uani 0.5 1 d D U P A 1
F8 F 0.3589(10) 0.1773(11) 0.4203(5) 0.081(3) Uani 0.5 1 d D U P A 1
F9 F 0.4294(9) 0.1217(10) 0.5029(7) 0.105(3) Uani 0.5 1 d D U P A 1
O9 O 0.2377(13) 0.2300(14) 0.5940(5) 0.108(3) Uani 0.5 1 d D U P A 1
O10 O 0.1720(11) 0.2782(9) 0.4985(7) 0.083(3) Uani 0.5 1 d D U P A 1
O11 O 0.1942(11) 0.1028(9) 0.5288(7) 0.096(3) Uani 0.5 1 d D U P A 1
C65 C 0.3572(12) 0.1848(12) 0.4830(7) 0.070(2) Uani 0.5 1 d D U P A 1
S9A S 0.2418(7) 0.2182(6) 0.5397(4) 0.0710(16) Uani 0.5 1 d D U P B 2
F7A F 0.4425(11) 0.2243(15) 0.4825(9) 0.118(4) Uani 0.5 1 d D U P B 2
F8A F 0.3562(13) 0.1245(11) 0.4395(7) 0.100(3) Uani 0.5 1 d D U P B 2
F9A F 0.3336(12) 0.2749(12) 0.4262(6) 0.118(3) Uani 0.5 1 d D U P B 2
O9A O 0.2564(11) 0.3138(9) 0.5635(7) 0.096(3) Uani 0.5 1 d D U P B 2
O10A O 0.1481(10) 0.2294(13) 0.5145(7) 0.097(3) Uani 0.5 1 d D U P B 2
O11A O 0.2650(14) 0.1370(11) 0.5826(7) 0.117(4) Uani 0.5 1 d D U P B 2
C65A C 0.3541(13) 0.2035(13) 0.4715(7) 0.077(2) Uani 0.5 1 d D U P B 2
S10 S 0.5885(4) 0.1720(4) 1.1184(3) 0.0815(11) Uani 0.5 1 d D U P C 1
F10 F 0.4800(10) 0.1869(11) 1.0258(7) 0.125(4) Uani 0.5 1 d D U P C 1
F11 F 0.5244(13) 0.0460(11) 1.0648(8) 0.129(4) Uani 0.5 1 d D U P C 1
F12 F 0.6520(10) 0.1349(11) 0.9965(6) 0.116(3) Uani 0.5 1 d D U P C 1
O12 O 0.6033(14) 0.2766(10) 1.0848(9) 0.114(3) Uani 0.5 1 d D U P C 1
O13 O 0.4897(10) 0.1725(15) 1.1590(8) 0.124(4) Uani 0.5 1 d D U P C 1
O14 O 0.6812(10) 0.1209(12) 1.1278(8) 0.111(3) Uani 0.5 1 d D U P C 1
C66 C 0.5614(12) 0.1348(12) 1.0457(7) 0.086(2) Uani 0.5 1 d D U P C 1
S10A S 0.6410(3) 0.1891(3) 1.0511(2) 0.0729(10) Uani 0.5 1 d D U P D 2
F10A F 0.6350(12) 0.0485(13) 1.1274(7) 0.144(4) Uani 0.5 1 d D U P D 2
F11A F 0.4743(10) 0.1184(12) 1.1256(8) 0.134(4) Uani 0.5 1 d D U P D 2
F12A F 0.5722(13) 0.0271(11) 1.0413(7) 0.127(4) Uani 0.5 1 d D U P D 2
O12A O 0.7331(12) 0.1428(14) 1.0151(9) 0.140(5) Uani 0.5 1 d D U P D 2
O13A O 0.5590(13) 0.2298(14) 1.0119(8) 0.123(4) Uani 0.5 1 d D U P D 2
O14A O 0.6468(14) 0.2533(14) 1.1007(8) 0.115(4) Uani 0.5 1 d D U P D 2
C66A C 0.5708(10) 0.0932(10) 1.0870(6) 0.092(2) Uani 0.5 1 d D U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.910(5) . ?
Fe1 N2 1.910(5) . ?
Fe1 C1 1.976(5) . ?
Fe1 S1 2.2479(18) . ?
Fe1 S3 2.2708(16) . ?
Fe1 S2 2.3150(18) . ?
S1 C27 1.837(9) . ?
S1 C26 1.841(8) . ?
S2 C28 1.785(9) . ?
S2 C29 1.829(8) . ?
S3 C30 1.798(7) . ?
S3 C31 1.808(8) . ?
O1 C2 1.450(7) . ?
O1 H1 0.8200 . ?
N1 C14 1.334(8) . ?
N1 C25 1.350(8) . ?
N2 C23 1.333(8) . ?
N2 C24 1.361(7) . ?
N3 C3 1.339(8) . ?
N3 C8 1.382(7) . ?
N3 C4 1.437(7) . ?
C1 C4 1.352(7) . ?
C1 C2 1.530(8) . ?
C2 C9 1.503(8) . ?
C2 C3 1.515(8) . ?
C3 C5 1.395(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(10) . ?
C6 H6 0.9300 . ?
C7 C10 1.420(9) . ?
C7 C8 1.434(9) . ?
C8 C13 1.386(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.359(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.403(10) . ?
C14 C26 1.504(11) . ?
C15 C16 1.378(13) . ?
C15 H15B 0.9300 . ?
C16 C17 1.396(12) . ?
C16 H16 0.9300 . ?
C17 C25 1.411(8) . ?
C17 C18 1.452(12) . ?
C18 C19 1.333(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.452(11) . ?
C19 H19 0.9300 . ?
C20 C24 1.390(9) . ?
C20 C21 1.403(12) . ?
C21 C22 1.361(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.414(10) . ?
C22 H22 0.9300 . ?
C23 C31 1.505(10) . ?
C24 C25 1.406(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.543(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.493(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Fe2 N5 1.908(5) . ?
Fe2 N4 1.918(5) . ?
Fe2 C32 1.982(6) . ?
Fe2 S4 2.2659(18) . ?
Fe2 S6 2.2671(19) . ?
Fe2 S5 2.3103(18) . ?
S4 C58 1.800(7) . ?
S4 C57 1.821(8) . ?
S5 C60 1.808(8) . ?
S5 C59 1.839(8) . ?
S6 C61 1.830(8) . ?
S6 C62 1.833(8) . ?
O2 C33 1.457(8) . ?
O2 H2 0.8200 . ?
N4 C45 1.339(8) . ?
N4 C56 1.353(7) . ?
N5 C54 1.334(9) . ?
N5 C55 1.365(8) . ?
N6 C34 1.323(8) . ?
N6 C39 1.392(7) . ?
N6 C35 1.437(7) . ?
C32 C35 1.342(8) . ?
C32 C33 1.527(9) . ?
C33 C40 1.470(8) . ?
C33 C34 1.522(9) . ?
C34 C36 1.392(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(12) . ?
C37 H37 0.9300 . ?
C38 C41 1.409(10) . ?
C38 C39 1.415(9) . ?
C39 C44 1.391(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.357(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.413(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.402(10) . ?
C45 C57 1.491(9) . ?
C46 C47 1.383(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.404(11) . ?
C47 H47 0.9300 . ?
C48 C56 1.400(8) . ?
C48 C49 1.424(10) . ?
C49 C50 1.369(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.411(10) . ?
C50 H50 0.9300 . ?
C51 C55 1.394(8) . ?
C51 C52 1.434(11) . ?
C52 C53 1.375(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(10) . ?
C53 H53 0.9300 . ?
C54 C62 1.525(10) . ?
C55 C56 1.410(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.493(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.498(12) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
S7 O4 1.371(7) . ?
S7 O3 1.422(6) . ?
S7 O5 1.430(7) . ?
S7 C63 1.681(10) . ?
F1 C63 1.406(12) . ?
F2 C63 1.319(10) . ?
F3 C63 1.337(10) . ?
S8 O7 1.393(6) . ?
S8 O6 1.430(8) . ?
S8 O8 1.438(8) . ?
S8 C64 1.845(11) . ?
F4 C64 1.343(11) . ?
F5 C64 1.375(12) . ?
F6 C64 1.253(11) . ?
S9 O11 1.379(11) . ?
S9 O9 1.464(11) . ?
S9 O10 1.484(12) . ?
S9 C65 1.785(14) . ?
F7 C65 1.370(16) . ?
F8 C65 1.346(15) . ?
F9 C65 1.301(15) . ?
S9A O11A 1.424(13) . ?
S9A O10A 1.427(12) . ?
S9A O9A 1.469(11) . ?
S9A C65A 1.815(15) . ?
F7A C65A 1.297(16) . ?
F8A C65A 1.297(16) . ?
F9A C65A 1.360(16) . ?
S10 O14 1.350(11) . ?
S10 O13 1.379(12) . ?
S10 O12 1.554(13) . ?
S10 C66 1.790(14) . ?
F10 C66 1.320(14) . ?
F11 C66 1.357(16) . ?
F12 C66 1.391(15) . ?
S10A O12A 1.361(11) . ?
S10A O14A 1.435(12) . ?
S10A O13A 1.523(12) . ?
S10A C66A 1.727(13) . ?
F10A C66A 1.386(9) . ?
F11A C66A 1.349(9) . ?
F12A C66A 1.361(9) . ?

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
N1 Fe1 N2 82.4(2) . . ?
N1 Fe1 C1 96.7(2) . . ?
N2 Fe1 C1 98.1(2) . . ?
N1 Fe1 S1 84.40(17) . . ?
N2 Fe1 S1 166.36(15) . . ?
C1 Fe1 S1 86.67(16) . . ?
N1 Fe1 S3 166.92(16) . . ?
N2 Fe1 S3 84.57(15) . . ?
C1 Fe1 S3 85.92(15) . . ?
S1 Fe1 S3 108.59(7) . . ?
N1 Fe1 S2 91.10(15) . . ?
N2 Fe1 S2 88.83(15) . . ?
C1 Fe1 S2 170.15(17) . . ?
S1 Fe1 S2 88.11(7) . . ?
S3 Fe1 S2 87.84(7) . . ?
C27 S1 C26 98.1(4) . . ?
C27 S1 Fe1 103.5(3) . . ?
C26 S1 Fe1 98.1(2) . . ?
C28 S2 C29 101.9(4) . . ?
C28 S2 Fe1 102.2(3) . . ?
C29 S2 Fe1 102.8(3) . . ?
C30 S3 C31 100.6(4) . . ?
C30 S3 Fe1 106.4(3) . . ?
C31 S3 Fe1 98.4(2) . . ?
C2 O1 H1 109.5 . . ?
C14 N1 C25 119.0(5) . . ?
C14 N1 Fe1 126.7(5) . . ?
C25 N1 Fe1 114.1(4) . . ?
C23 N2 C24 118.9(5) . . ?
C23 N2 Fe1 126.7(4) . . ?
C24 N2 Fe1 114.3(4) . . ?
C3 N3 C8 123.0(5) . . ?
C3 N3 C4 109.9(4) . . ?
C8 N3 C4 127.1(5) . . ?
C4 C1 C2 106.7(5) . . ?
C4 C1 Fe1 121.9(4) . . ?
C2 C1 Fe1 131.4(4) . . ?
O1 C2 C9 107.1(5) . . ?
O1 C2 C3 110.1(5) . . ?
C9 C2 C3 109.0(5) . . ?
O1 C2 C1 115.2(5) . . ?
C9 C2 C1 112.0(5) . . ?
C3 C2 C1 103.3(4) . . ?
N3 C3 C5 121.0(6) . . ?
N3 C3 C2 108.6(5) . . ?
C5 C3 C2 130.3(6) . . ?
C1 C4 N3 111.5(5) . . ?
C1 C4 H4 124.3 . . ?
N3 C4 H4 124.3 . . ?
C6 C5 C3 118.3(6) . . ?
C6 C5 H5 120.9 . . ?
C3 C5 H5 120.9 . . ?
C5 C6 C7 122.1(6) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C10 124.2(6) . . ?
C6 C7 C8 118.9(6) . . ?
C10 C7 C8 116.9(7) . . ?
N3 C8 C13 121.9(5) . . ?
N3 C8 C7 116.6(6) . . ?
C13 C8 C7 121.5(5) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C7 C10 H10 119.7 . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 120.9(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.7(7) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N1 C14 C15 120.5(7) . . ?
N1 C14 C26 114.0(6) . . ?
C15 C14 C26 125.4(6) . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15B 119.8 . . ?
C14 C15 H15B 119.8 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C25 115.6(7) . . ?
C16 C17 C18 128.3(7) . . ?
C25 C17 C18 116.1(7) . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 122.3(7) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C24 C20 C21 116.1(6) . . ?
C24 C20 C19 116.1(7) . . ?
C21 C20 C19 127.8(7) . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N2 C23 C22 120.2(6) . . ?
N2 C23 C31 114.2(5) . . ?
C22 C23 C31 125.4(6) . . ?
N2 C24 C20 124.1(6) . . ?
N2 C24 C25 113.6(5) . . ?
C20 C24 C25 122.3(6) . . ?
N1 C25 C24 114.7(5) . . ?
N1 C25 C17 124.2(6) . . ?
C24 C25 C17 121.1(6) . . ?
C14 C26 S1 110.4(4) . . ?
C14 C26 H26A 109.6 . . ?
S1 C26 H26A 109.6 . . ?
C14 C26 H26B 109.6 . . ?
S1 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 S1 109.2(6) . . ?
C28 C27 H27A 109.8 . . ?
S1 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
S1 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 S2 106.1(6) . . ?
C27 C28 H28A 110.5 . . ?
S2 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
S2 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 S2 111.9(5) . . ?
C30 C29 H29A 109.2 . . ?
S2 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
S2 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 S3 113.0(5) . . ?
C29 C30 H30A 109.0 . . ?
S3 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
S3 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C23 C31 S3 112.7(5) . . ?
C23 C31 H31A 109.0 . . ?
S3 C31 H31A 109.0 . . ?
C23 C31 H31B 109.0 . . ?
S3 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N5 Fe2 N4 82.6(2) . . ?
N5 Fe2 C32 95.4(2) . . ?
N4 Fe2 C32 98.3(2) . . ?
N5 Fe2 S4 167.08(18) . . ?
N4 Fe2 S4 84.53(16) . . ?
C32 Fe2 S4 85.01(18) . . ?
N5 Fe2 S6 83.31(17) . . ?
N4 Fe2 S6 165.41(16) . . ?
C32 Fe2 S6 86.84(18) . . ?
S4 Fe2 S6 109.60(7) . . ?
N5 Fe2 S5 92.50(16) . . ?
N4 Fe2 S5 88.39(15) . . ?
C32 Fe2 S5 170.18(19) . . ?
S4 Fe2 S5 88.53(7) . . ?
S6 Fe2 S5 88.37(7) . . ?
C58 S4 C57 100.7(4) . . ?
C58 S4 Fe2 106.5(3) . . ?
C57 S4 Fe2 98.9(2) . . ?
C60 S5 C59 101.3(4) . . ?
C60 S5 Fe2 102.0(3) . . ?
C59 S5 Fe2 103.1(2) . . ?
C61 S6 C62 100.1(4) . . ?
C61 S6 Fe2 103.4(3) . . ?
C62 S6 Fe2 98.7(3) . . ?
C33 O2 H2 109.5 . . ?
C45 N4 C56 119.5(5) . . ?
C45 N4 Fe2 126.4(4) . . ?
C56 N4 Fe2 113.9(4) . . ?
C54 N5 C55 117.5(6) . . ?
C54 N5 Fe2 128.2(5) . . ?
C55 N5 Fe2 114.3(4) . . ?
C34 N6 C39 122.7(5) . . ?
C34 N6 C35 110.7(5) . . ?
C39 N6 C35 126.6(5) . . ?
C35 C32 C33 106.3(5) . . ?
C35 C32 Fe2 122.2(5) . . ?
C33 C32 Fe2 131.5(4) . . ?
O2 C33 C40 105.3(5) . . ?
O2 C33 C34 110.7(5) . . ?
C40 C33 C34 109.4(5) . . ?
O2 C33 C32 114.5(5) . . ?
C40 C33 C32 113.3(5) . . ?
C34 C33 C32 103.7(5) . . ?
N6 C34 C36 121.2(6) . . ?
N6 C34 C33 107.8(5) . . ?
C36 C34 C33 131.0(7) . . ?
C32 C35 N6 111.5(6) . . ?
C32 C35 H35 124.2 . . ?
N6 C35 H35 124.2 . . ?
C37 C36 C34 118.2(8) . . ?
C37 C36 H36 120.9 . . ?
C34 C36 H36 120.9 . . ?
C36 C37 C38 121.4(7) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C41 122.5(7) . . ?
C37 C38 C39 119.7(7) . . ?
C41 C38 C39 117.8(8) . . ?
C44 C39 N6 122.2(6) . . ?
C44 C39 C38 121.1(6) . . ?
N6 C39 C38 116.7(6) . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C38 120.9(7) . . ?
C42 C41 H41 119.6 . . ?
C38 C41 H41 119.6 . . ?
C41 C42 C43 120.5(7) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 119.6(7) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
N4 C45 C46 120.0(6) . . ?
N4 C45 C57 114.9(6) . . ?
C46 C45 C57 125.0(7) . . ?
C47 C46 C45 120.5(7) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.1(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C56 C48 C47 115.8(6) . . ?
C56 C48 C49 117.1(7) . . ?
C47 C48 C49 127.1(6) . . ?
C50 C49 C48 121.8(6) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 120.8(6) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C55 C51 C50 118.5(7) . . ?
C55 C51 C52 114.5(6) . . ?
C50 C51 C52 127.0(6) . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.5(7) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
N5 C54 C53 121.9(7) . . ?
N5 C54 C62 113.5(6) . . ?
C53 C54 C62 124.6(7) . . ?
N5 C55 C51 125.7(6) . . ?
N5 C55 C56 113.8(5) . . ?
C51 C55 C56 120.5(6) . . ?
N4 C56 C48 124.1(6) . . ?
N4 C56 C55 114.7(5) . . ?
C48 C56 C55 121.1(6) . . ?
C45 C57 S4 112.6(5) . . ?
C45 C57 H57A 109.1 . . ?
S4 C57 H57A 109.1 . . ?
C45 C57 H57B 109.1 . . ?
S4 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 S4 112.8(5) . . ?
C59 C58 H58A 109.0 . . ?
S4 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
S4 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 S5 113.4(5) . . ?
C58 C59 H59A 108.9 . . ?
S5 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
S5 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C61 C60 S5 108.6(6) . . ?
C61 C60 H60A 110.0 . . ?
S5 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
S5 C60 H60B 110.0 . . ?
H60A C60 H60B 108.3 . . ?
C60 C61 S6 110.5(6) . . ?
C60 C61 H61A 109.5 . . ?
S6 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
S6 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C54 C62 S6 110.3(5) . . ?
C54 C62 H62A 109.6 . . ?
S6 C62 H62A 109.6 . . ?
C54 C62 H62B 109.6 . . ?
S6 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
O4 S7 O3 115.6(6) . . ?
O4 S7 O5 120.2(7) . . ?
O3 S7 O5 111.3(5) . . ?
O4 S7 C63 103.5(6) . . ?
O3 S7 C63 105.8(5) . . ?
O5 S7 C63 97.2(6) . . ?
F2 C63 F3 107.4(9) . . ?
F2 C63 F1 101.4(8) . . ?
F3 C63 F1 102.6(11) . . ?
F2 C63 S7 116.0(9) . . ?
F3 C63 S7 115.3(7) . . ?
F1 C63 S7 112.3(7) . . ?
O7 S8 O6 115.5(5) . . ?
O7 S8 O8 112.5(6) . . ?
O6 S8 O8 125.2(6) . . ?
O7 S8 C64 95.6(5) . . ?
O6 S8 C64 102.8(5) . . ?
O8 S8 C64 97.3(6) . . ?
F6 C64 F4 109.4(9) . . ?
F6 C64 F5 107.2(10) . . ?
F4 C64 F5 101.8(10) . . ?
F6 C64 S8 109.9(9) . . ?
F4 C64 S8 115.5(7) . . ?
F5 C64 S8 112.5(8) . . ?
O11 S9 O9 121.7(10) . . ?
O11 S9 O10 114.0(9) . . ?
O9 S9 O10 109.2(10) . . ?
O11 S9 C65 103.9(9) . . ?
O9 S9 C65 104.9(9) . . ?
O10 S9 C65 100.2(9) . . ?
F9 C65 F8 113.2(15) . . ?
F9 C65 F7 100.9(13) . . ?
F8 C65 F7 99.9(13) . . ?
F9 C65 S9 116.3(12) . . ?
F8 C65 S9 113.4(11) . . ?
F7 C65 S9 111.1(11) . . ?
O11A S9A O10A 121.8(10) . . ?
O11A S9A O9A 110.8(10) . . ?
O10A S9A O9A 110.7(10) . . ?
O11A S9A C65A 103.9(10) . . ?
O10A S9A C65A 106.7(10) . . ?
O9A S9A C65A 100.4(9) . . ?
F8A C65A F7A 118.8(17) . . ?
F8A C65A F9A 98.6(15) . . ?
F7A C65A F9A 102.6(16) . . ?
F8A C65A S9A 112.5(13) . . ?
F7A C65A S9A 114.5(13) . . ?
F9A C65A S9A 107.1(12) . . ?
O14 S10 O13 126.9(11) . . ?
O14 S10 O12 112.1(10) . . ?
O13 S10 O12 111.7(10) . . ?
O14 S10 C66 109.9(9) . . ?
O13 S10 C66 100.5(10) . . ?
O12 S10 C66 87.5(9) . . ?
F10 C66 F11 101.8(13) . . ?
F10 C66 F12 108.9(13) . . ?
F11 C66 F12 118.3(14) . . ?
F10 C66 S10 117.0(11) . . ?
F11 C66 S10 101.4(12) . . ?
F12 C66 S10 109.6(11) . . ?
O12A S10A O14A 118.7(10) . . ?
O12A S10A O13A 113.3(10) . . ?
O14A S10A O13A 114.5(9) . . ?
O12A S10A C66A 105.2(10) . . ?
O14A S10A C66A 107.8(10) . . ?
O13A S10A C66A 93.4(10) . . ?
F11A C66A F12A 114.5(12) . . ?
F11A C66A F10A 105.4(12) . . ?
F12A C66A F10A 108.4(12) . . ?
F11A C66A S10A 117.8(11) . . ?
F12A C66A S10A 108.5(11) . . ?
F10A C66A S10A 101.0(10) . . ?

_refine_diff_density_max         1.786
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.124



####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 2017987'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H31 F6 Fe N3 O7 S5'
_chemical_formula_weight         935.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   14.2635(4)
_cell_length_b                   17.4695(6)
_cell_length_c                   30.1975(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7524.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8513
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.33

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_T_max  0.7454
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54076
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7689
_reflns_number_gt                5467
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0378P)²+13.6748P] 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         7689
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.30188(3) 0.59133(3) 0.87916(2) 0.01732(13) Uani 1 1 d . . . . .
S1 S 0.26243(6) 0.71305(5) 0.89962(3) 0.0210(2) Uani 1 1 d . . . . .
S2 S 0.24564(6) 0.55096(5) 0.94700(3) 0.0241(2) Uani 1 1 d . . . . .
S3 S 0.17511(6) 0.53111(5) 0.84813(3) 0.0244(2) Uani 1 1 d . . . . .
O1 O 0.31404(18) 0.76390(13) 0.80984(9) 0.0255(6) Uani 1 1 d . . . . .
H1 H 0.372286 0.770977 0.809847 0.038 Uiso 1 1 calc R U . . .
N1 N 0.41693(19) 0.61319(15) 0.90965(9) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.3583(2) 0.49275(15) 0.87191(10) 0.0205(6) Uani 1 1 d . . . . .
N3 N 0.4070(2) 0.63069(17) 0.74801(10) 0.0224(7) Uani 1 1 d . . . . .
C1 C 0.3418(2) 0.62538(18) 0.81862(11) 0.0170(7) Uani 1 1 d . . . . .
C2 C 0.2935(2) 0.68975(18) 0.79134(11) 0.0190(7) Uani 1 1 d . . . . .
C3 C 0.3391(2) 0.6846(2) 0.74662(12) 0.0217(8) Uani 1 1 d . . . . .
C4 C 0.4101(2) 0.59655(19) 0.79274(12) 0.0202(7) Uani 1 1 d . . . . .
C5 C 0.3233(3) 0.7249(2) 0.70838(13) 0.0280(9) Uani 1 1 d . . . . .
H5 H 0.276859 0.763869 0.707349 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3765(3) 0.7077(2) 0.67124(13) 0.0333(9) Uani 1 1 d . . . . .
H6 H 0.365985 0.734307 0.644260 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4449(3) 0.6517(2) 0.67352(13) 0.0347(10) Uani 1 1 d . . . . .
H7 H 0.481690 0.640136 0.648158 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4597(3) 0.6126(2) 0.71252(13) 0.0292(9) Uani 1 1 d . . . . .
H8 H 0.506192 0.573768 0.714351 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1884(2) 0.6844(2) 0.78673(12) 0.0232(8) Uani 1 1 d . . . . .
H9A H 0.171934 0.636545 0.771694 0.035 Uiso 1 1 calc R U . . .
H9B H 0.165442 0.727907 0.769331 0.035 Uiso 1 1 calc R U . . .
H9C H 0.159479 0.685317 0.816166 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4929(2) 0.5458(2) 0.79964(12) 0.0244(8) Uani 1 1 d . . . . .
C11 C 0.5716(3) 0.5749(2) 0.82104(13) 0.0335(9) Uani 1 1 d . . . . .
H11 H 0.569720 0.624385 0.834099 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6531(3) 0.5312(3) 0.82324(16) 0.0498(13) Uani 1 1 d . . . . .
H12 H 0.706769 0.550675 0.838060 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6559(3) 0.4597(3) 0.80390(16) 0.0550(14) Uani 1 1 d . . . . .
H13 H 0.711757 0.430145 0.805270 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5788(4) 0.4311(3) 0.78284(16) 0.0497(13) Uani 1 1 d . . . . .
H14 H 0.581340 0.381806 0.769672 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4972(3) 0.4734(2) 0.78051(13) 0.0328(9) Uani 1 1 d . . . . .
H15 H 0.443798 0.453078 0.765824 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4419(2) 0.67946(19) 0.92837(12) 0.0203(7) Uani 1 1 d . . . . .
C17 C 0.5217(3) 0.6835(2) 0.95542(13) 0.0267(8) Uani 1 1 d . . . . .
H17 H 0.538657 0.730916 0.968600 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5759(3) 0.6195(2) 0.96311(13) 0.0290(9) Uani 1 1 d . . . . .
H18 H 0.629832 0.622818 0.981473 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5508(2) 0.5494(2) 0.94359(12) 0.0239(8) Uani 1 1 d . . . . .
C20 C 0.5988(3) 0.4768(2) 0.94809(13) 0.0296(9) Uani 1 1 d . . . . .
H20 H 0.653646 0.474051 0.965901 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5677(3) 0.4129(2) 0.92760(14) 0.0307(9) Uani 1 1 d . . . . .
H21 H 0.601298 0.366448 0.931455 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4853(3) 0.4130(2) 0.90016(13) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.4463(3) 0.3511(2) 0.87661(14) 0.0320(9) Uani 1 1 d . . . . .
H23 H 0.474495 0.301963 0.878273 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3675(3) 0.3618(2) 0.85130(13) 0.0296(9) Uani 1 1 d . . . . .
H24 H 0.342293 0.320129 0.834953 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3241(3) 0.4336(2) 0.84935(13) 0.0252(8) Uani 1 1 d . . . . .
C26 C 0.4384(2) 0.48316(19) 0.89592(12) 0.0198(7) Uani 1 1 d . . . . .
C27 C 0.4707(2) 0.54982(19) 0.91719(12) 0.0196(7) Uani 1 1 d . . . . .
C28 C 0.3790(2) 0.74558(19) 0.91684(12) 0.0213(8) Uani 1 1 d . . . . .
H28A H 0.407743 0.775567 0.892571 0.026 Uiso 1 1 calc R U . . .
H28B H 0.372730 0.779582 0.942902 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2024(3) 0.7049(2) 0.95258(12) 0.0280(8) Uani 1 1 d . . . . .
H29A H 0.212957 0.752347 0.969763 0.034 Uiso 1 1 calc R U . . .
H29B H 0.134143 0.700348 0.947131 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2342(3) 0.6370(2) 0.98005(13) 0.0299(9) Uani 1 1 d . . . . .
H30A H 0.188334 0.627787 1.004074 0.036 Uiso 1 1 calc R U . . .
H30B H 0.295389 0.648958 0.993895 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1242(3) 0.5270(2) 0.93567(13) 0.0320(9) Uani 1 1 d . . . . .
H31A H 0.096736 0.498623 0.960904 0.038 Uiso 1 1 calc R U . . .
H31B H 0.086988 0.574160 0.930848 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1235(3) 0.4780(2) 0.89445(13) 0.0319(9) Uani 1 1 d . . . . .
H32A H 0.058315 0.463297 0.887094 0.038 Uiso 1 1 calc R U . . .
H32B H 0.159887 0.430586 0.899776 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2388(3) 0.4522(2) 0.82216(13) 0.0279(9) Uani 1 1 d . . . . .
H33A H 0.197769 0.406620 0.820117 0.033 Uiso 1 1 calc R U . . .
H33B H 0.257947 0.466837 0.791806 0.033 Uiso 1 1 calc R U . . .
S4 S 0.56920(7) 0.85008(7) 0.82068(4) 0.0407(3) Uani 1 1 d . . . . .
F1 F 0.6685(3) 0.7687(3) 0.87490(12) 0.1062(15) Uani 1 1 d . . . . .
F2 F 0.5770(2) 0.84569(17) 0.90721(9) 0.0599(8) Uani 1 1 d . . . . .
F3 F 0.6998(3) 0.8865(3) 0.87644(12) 0.138(2) Uani 1 1 d . . . . .
O2 O 0.5045(3) 0.7873(3) 0.82197(15) 0.1074(19) Uani 1 1 d . . . . .
O3 O 0.6385(2) 0.84319(18) 0.78714(10) 0.0443(8) Uani 1 1 d . . . . .
O4 O 0.5276(4) 0.9219(3) 0.82478(14) 0.130(3) Uani 1 1 d . . . . .
C34 C 0.6321(3) 0.8373(3) 0.87226(16) 0.0473(12) Uani 1 1 d . . . . .
S5 S 0.41659(7) 0.67124(6) 0.53756(3) 0.0291(2) Uani 1 1 d . . . . .
F4 F 0.2984(2) 0.5601(2) 0.52690(13) 0.0952(14) Uani 1 1 d . . . . .
F5 F 0.4053(2) 0.53685(17) 0.57504(15) 0.0944(14) Uani 1 1 d . . . . .
F6 F 0.29084(19) 0.61056(17) 0.59050(10) 0.0594(8) Uani 1 1 d . . . . .
O5 O 0.4727(2) 0.69271(16) 0.57505(9) 0.0382(7) Uani 1 1 d . . . . .
O6 O 0.3462(3) 0.7258(2) 0.52566(11) 0.0628(10) Uani 1 1 d . . . . .
O7 O 0.4693(2) 0.63914(17) 0.50157(10) 0.0438(8) Uani 1 1 d . . . . .
C35 C 0.3503(3) 0.5904(3) 0.55861(17) 0.0470(12) 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 N2 1.914(3) . ?
Fe1 N1 1.920(3) . ?
Fe1 C1 2.005(3) . ?
Fe1 S1 2.2848(10) . ?
Fe1 S3 2.2921(10) . ?
Fe1 S2 2.3104(10) . ?
S1 C29 1.820(4) . ?
S1 C28 1.832(3) . ?
S2 C30 1.811(4) . ?
S2 C31 1.815(4) . ?
S3 C33 1.828(4) . ?
S3 C32 1.833(4) . ?
O1 C2 1.441(4) . ?
O1 H1 0.8400 . ?
N1 C16 1.337(4) . ?
N1 C27 1.366(4) . ?
N2 C25 1.331(4) . ?
N2 C26 1.363(4) . ?
N3 C8 1.347(5) . ?
N3 C3 1.352(4) . ?
N3 C4 1.477(4) . ?
C1 C4 1.346(5) . ?
C1 C2 1.555(5) . ?
C2 C3 1.501(5) . ?
C2 C9 1.509(5) . ?
C3 C5 1.371(5) . ?
C4 C10 1.492(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.391(5) . ?
C10 C15 1.392(5) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.403(5) . ?
C16 C28 1.504(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(5) . ?
C18 H18 0.9500 . ?
C19 C27 1.393(5) . ?
C19 C20 1.448(5) . ?
C20 C21 1.352(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.438(5) . ?
C21 H21 0.9500 . ?
C22 C26 1.402(5) . ?
C22 C23 1.409(5) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(5) . ?
C24 H24 0.9500 . ?
C25 C33 1.503(5) . ?
C26 C27 1.408(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.511(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
S4 O4 1.393(4) . ?
S4 O3 1.420(3) . ?
S4 O2 1.434(4) . ?
S4 C34 1.811(5) . ?
F1 C34 1.309(6) . ?
F2 C34 1.324(5) . ?
F3 C34 1.299(6) . ?
S5 O6 1.430(3) . ?
S5 O7 1.435(3) . ?
S5 O5 1.437(3) . ?
S5 C35 1.815(5) . ?
F4 C35 1.321(5) . ?
F5 C35 1.317(6) . ?
F6 C35 1.331(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 82.78(12) . . ?
N2 Fe1 C1 92.48(13) . . ?
N1 Fe1 C1 97.78(13) . . ?
N2 Fe1 S1 166.43(9) . . ?
N1 Fe1 S1 84.01(9) . . ?
C1 Fe1 S1 92.32(9) . . ?
N2 Fe1 S3 82.65(9) . . ?
N1 Fe1 S3 164.05(9) . . ?
C1 Fe1 S3 89.29(10) . . ?
S1 Fe1 S3 110.09(4) . . ?
N2 Fe1 S2 88.44(9) . . ?
N1 Fe1 S2 86.11(9) . . ?
C1 Fe1 S2 176.09(10) . . ?
S1 Fe1 S2 87.63(4) . . ?
S3 Fe1 S2 87.05(4) . . ?
C29 S1 C28 101.66(17) . . ?
C29 S1 Fe1 106.29(13) . . ?
C28 S1 Fe1 98.17(11) . . ?
C30 S2 C31 102.07(19) . . ?
C30 S2 Fe1 105.47(13) . . ?
C31 S2 Fe1 103.56(13) . . ?
C33 S3 C32 98.33(19) . . ?
C33 S3 Fe1 97.44(12) . . ?
C32 S3 Fe1 103.72(13) . . ?
C2 O1 H1 109.5 . . ?
C16 N1 C27 118.8(3) . . ?
C16 N1 Fe1 127.1(2) . . ?
C27 N1 Fe1 113.5(2) . . ?
C25 N2 C26 119.0(3) . . ?
C25 N2 Fe1 127.1(2) . . ?
C26 N2 Fe1 113.7(2) . . ?
C8 N3 C3 122.6(3) . . ?
C8 N3 C4 128.1(3) . . ?
C3 N3 C4 109.3(3) . . ?
C4 C1 C2 106.5(3) . . ?
C4 C1 Fe1 128.6(3) . . ?
C2 C1 Fe1 124.9(2) . . ?
O1 C2 C3 108.4(3) . . ?
O1 C2 C9 107.0(3) . . ?
C3 C2 C9 110.1(3) . . ?
O1 C2 C1 110.8(3) . . ?
C3 C2 C1 104.0(3) . . ?
C9 C2 C1 116.4(3) . . ?
N3 C3 C5 120.1(3) . . ?
N3 C3 C2 108.9(3) . . ?
C5 C3 C2 130.9(3) . . ?
C1 C4 N3 111.0(3) . . ?
C1 C4 C10 135.6(3) . . ?
N3 C4 C10 113.0(3) . . ?
C3 C5 C6 118.6(4) . . ?
C3 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N3 C8 C7 118.6(3) . . ?
N3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.3(3) . . ?
C11 C10 C4 119.1(3) . . ?
C15 C10 C4 121.1(3) . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N1 C16 C17 120.4(3) . . ?
N1 C16 C28 114.1(3) . . ?
C17 C16 C28 125.5(3) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C27 C19 C18 116.4(3) . . ?
C27 C19 C20 116.5(3) . . ?
C18 C19 C20 127.1(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C26 C22 C23 115.8(3) . . ?
C26 C22 C21 116.4(3) . . ?
C23 C22 C21 127.8(3) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N2 C25 C24 120.8(3) . . ?
N2 C25 C33 114.2(3) . . ?
C24 C25 C33 125.1(3) . . ?
N2 C26 C22 123.8(3) . . ?
N2 C26 C27 114.6(3) . . ?
C22 C26 C27 121.6(3) . . ?
N1 C27 C19 124.1(3) . . ?
N1 C27 C26 114.2(3) . . ?
C19 C27 C26 121.7(3) . . ?
C16 C28 S1 111.7(2) . . ?
C16 C28 H28A 109.3 . . ?
S1 C28 H28A 109.3 . . ?
C16 C28 H28B 109.3 . . ?
S1 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 S1 113.6(3) . . ?
C30 C29 H29A 108.8 . . ?
S1 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S1 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 S2 112.0(3) . . ?
C29 C30 H30A 109.2 . . ?
S2 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
S2 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 S2 107.0(3) . . ?
C32 C31 H31A 110.3 . . ?
S2 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
S2 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 S3 109.8(3) . . ?
C31 C32 H32A 109.7 . . ?
S3 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
S3 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C25 C33 S3 109.3(3) . . ?
C25 C33 H33A 109.8 . . ?
S3 C33 H33A 109.8 . . ?
C25 C33 H33B 109.8 . . ?
S3 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O4 S4 O3 115.9(3) . . ?
O4 S4 O2 114.3(4) . . ?
O3 S4 O2 113.8(3) . . ?
O4 S4 C34 104.2(3) . . ?
O3 S4 C34 105.0(2) . . ?
O2 S4 C34 101.6(2) . . ?
F3 C34 F1 107.7(5) . . ?
F3 C34 F2 106.9(4) . . ?
F1 C34 F2 106.7(4) . . ?
F3 C34 S4 111.8(4) . . ?
F1 C34 S4 111.2(4) . . ?
F2 C34 S4 112.2(3) . . ?
O6 S5 O7 115.9(2) . . ?
O6 S5 O5 114.6(2) . . ?
O7 S5 O5 114.02(19) . . ?
O6 S5 C35 103.9(2) . . ?
O7 S5 C35 103.5(2) . . ?
O5 S5 C35 102.6(2) . . ?
F5 C35 F4 108.8(4) . . ?
F5 C35 F6 107.2(4) . . ?
F4 C35 F6 105.9(4) . . ?
F5 C35 S5 112.0(3) . . ?
F4 C35 S5 110.5(4) . . ?
F6 C35 S5 112.3(3) . . ?

_refine_diff_density_max         0.742
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.087



