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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1973989'
loop_
_audit_author_name
_audit_author_address
'Spencer Kerns'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2021-09-01 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            'C51 H37.50 As Br F0.50 Fe N O3 S'
_chemical_formula_weight         964.56

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5758(2)
_cell_length_b                   11.0583(2)
_cell_length_c                   19.9278(3)
_cell_angle_alpha                92.631(2)
_cell_angle_beta                 94.094(2)
_cell_angle_gamma                91.383(2)
_cell_volume                     2101.80(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21960
_cell_measurement_theta_min      3.9350
_cell_measurement_theta_max      74.8790

_exptl_crystal_description       orange
_exptl_crystal_colour            prisms
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    5.710
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 0.0526
_diffrn_reflns_number            43166
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         75.377
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8599
_reflns_number_gt                7954
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0723P)²+1.6636P] 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         8599
_refine_ls_number_parameters     569
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.009
_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
As1 As 0.50614(3) 0.13907(2) 0.80447(2) 0.02162(9) Uani 1 1 d . . . . .
Br1 Br 0.68828(3) 0.12073(3) 0.66010(2) 0.02943(9) Uani 1 1 d . . . . .
Fe1 Fe 0.47889(4) 0.01019(4) 0.70360(2) 0.02571(11) Uani 1 1 d . . . . .
S1 S -0.03526(10) 0.66969(8) 0.89901(4) 0.04375(19) Uani 1 1 d . . . . .
N1 N 0.3358(2) 0.1260(2) 0.66459(11) 0.0251(4) Uani 1 1 d . . . . .
O3 O 0.3033(3) -0.1720(2) 0.75463(14) 0.0457(6) Uani 1 1 d . . . . .
O1 O 0.6555(3) -0.1738(2) 0.76292(16) 0.0526(6) Uani 1 1 d . . . . .
C30 C 0.4432(3) 0.3018(2) 0.78821(13) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.4355(3) -0.1331(3) 0.57794(16) 0.0674(9) Uani 1 1 d . . . . .
C42 C 0.6918(3) 0.1741(3) 0.84970(13) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.3036(3) 0.3330(3) 0.78971(14) 0.0276(5) Uani 1 1 d . . . . .
H35 H 0.235786 0.276682 0.803196 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2030(3) 0.1053(3) 0.68100(14) 0.0282(5) Uani 1 1 d . . . . .
C6 C 0.0928(3) 0.1708(3) 0.65463(15) 0.0306(6) Uani 1 1 d . . . . .
H6 H 0.000658 0.156172 0.667660 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3605(3) 0.2131(3) 0.62138(13) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.454177 0.228651 0.610775 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1182(3) 0.2575(3) 0.60917(15) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.042734 0.301378 0.589640 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4084(3) 0.0888(3) 0.88193(14) 0.0257(5) Uani 1 1 d . . . . .
C43 C 0.8107(3) 0.1154(3) 0.83093(15) 0.0323(6) Uani 1 1 d . . . . .
H43 H 0.804865 0.058201 0.793734 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2551(3) 0.2810(3) 0.59174(14) 0.0287(5) Uani 1 1 d . . . . .
C00J C 0.0909(3) 0.6478(3) 0.58907(14) 0.0325(6) Uani 1 1 d . . . . .
C45 C 0.9471(3) 0.2251(3) 0.92103(16) 0.0381(7) Uani 1 1 d . . . . .
H45 H 1.034756 0.242747 0.945289 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0355(3) 0.6179(3) 0.69537(15) 0.0322(6) Uani 1 1 d . . . . .
C31 C 0.5416(3) 0.3846(3) 0.76830(14) 0.0298(6) Uani 1 1 d . . . . .
H31 H 0.636924 0.363035 0.767227 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0196(3) 0.6720(3) 0.76058(15) 0.0307(6) Uani 1 1 d . . . . .
H22 H 0.014950 0.753297 0.767096 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8285(3) 0.2834(3) 0.93989(15) 0.0345(6) Uani 1 1 d . . . . .
H46 H 0.834734 0.340511 0.977138 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7015(3) 0.2581(3) 0.90440(14) 0.0300(6) Uani 1 1 d . . . . .
H47 H 0.620211 0.298158 0.917228 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3523(3) 0.1710(3) 0.92628(14) 0.0285(5) Uani 1 1 d . . . . .
H37 H 0.353700 0.254828 0.917783 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3148(3) -0.0720(3) 0.73372(16) 0.0326(6) Uani 1 1 d . . . . .
C32 C 0.5007(4) 0.4988(3) 0.74995(16) 0.0363(7) Uani 1 1 d . . . . .
H32 H 0.568047 0.555268 0.736161 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0536(3) 0.6083(3) 0.81543(16) 0.0340(6) Uani 1 1 d . . . . .
C14 C 0.2643(3) 0.5655(3) 0.48685(15) 0.0360(7) Uani 1 1 d . . . . .
C20 C -0.0018(3) 0.6905(3) 0.63791(15) 0.0350(6) Uani 1 1 d . . . . .
C44 C 0.9385(3) 0.1415(3) 0.86726(16) 0.0375(7) Uani 1 1 d . . . . .
H44 H 1.020210 0.101480 0.854912 0.045 Uiso 1 1 calc R U . . .
C26 C -0.0845(3) 0.4977(3) 0.68715(17) 0.0368(7) Uani 1 1 d . . . . .
H26 H -0.098334 0.460307 0.643216 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2335(3) 0.4887(3) 0.54056(14) 0.0315(6) Uani 1 1 d . . . . .
C33 C 0.3633(4) 0.5304(3) 0.75167(16) 0.0377(7) Uani 1 1 d . . . . .
H33 H 0.335770 0.608879 0.739487 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2883(3) 0.3681(3) 0.53991(14) 0.0327(6) Uani 1 1 d . . . . .
C4 C 0.1863(3) 0.0078(3) 0.72924(16) 0.0333(6) Uani 1 1 d . . . . .
H4A H 0.102040 -0.042828 0.714479 0.040 Uiso 1 1 calc R U . . .
H4B H 0.172381 0.044827 0.774383 0.040 Uiso 1 1 calc R U . . .
C24 C -0.0998(4) 0.4878(3) 0.80665(18) 0.0426(8) Uani 1 1 d . . . . .
H24 H -0.122183 0.443471 0.844372 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2909(3) 0.0080(3) 0.99526(15) 0.0353(7) Uani 1 1 d . . . . .
H39 H 0.249343 -0.019540 1.033878 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4070(3) -0.0344(3) 0.89440(15) 0.0314(6) Uani 1 1 d . . . . .
H41 H 0.446297 -0.090625 0.864081 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2094(4) 0.6814(3) 0.48682(16) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.232315 0.733360 0.452347 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2940(3) 0.1306(3) 0.98317(14) 0.0334(6) Uani 1 1 d . . . . .
H38 H 0.256112 0.186893 1.013928 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1227(4) 0.7235(3) 0.53512(15) 0.0391(7) Uani 1 1 d . . . . .
C34 C 0.2647(3) 0.4477(3) 0.77121(15) 0.0345(6) Uani 1 1 d . . . . .
H34 H 0.169537 0.469773 0.771953 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3479(3) -0.0743(3) 0.95137(16) 0.0372(7) Uani 1 1 d . . . . .
H40 H 0.346738 -0.158019 0.960153 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5881(3) -0.1004(3) 0.74018(18) 0.0378(7) Uani 1 1 d . . . . .
C25 C -0.1130(3) 0.4329(3) 0.74239(19) 0.0428(8) Uani 1 1 d . . . . .
H25 H -0.141767 0.350093 0.736369 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3493(3) 0.5208(4) 0.43555(16) 0.0433(8) Uani 1 1 d . . . . .
H13 H 0.370653 0.571286 0.400148 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1540(3) 0.5342(3) 0.59130(14) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.141704 0.486528 0.629030 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0612(4) 0.8012(3) 0.63163(17) 0.0440(8) Uani 1 1 d . . . . .
H19 H -0.125433 0.827735 0.663004 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3679(3) 0.3301(4) 0.48921(16) 0.0415(7) Uani 1 1 d . . . . .
H11 H 0.402962 0.250467 0.488811 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3994(4) 0.4082(4) 0.43670(16) 0.0472(9) Uani 1 1 d . . . . .
H12 H 0.456242 0.380280 0.402328 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0285(5) 0.8765(3) 0.57933(18) 0.0529(10) Uani 1 1 d . . . . .
H18 H -0.070161 0.953384 0.576262 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4537(4) -0.0788(3) 0.62603(19) 0.0449(8) Uani 1 1 d . . . . .
C29 C -0.0011(4) 0.8273(3) 0.88835(18) 0.0485(8) Uani 1 1 d . . . . .
H29A H -0.078134 0.859876 0.860207 0.073 Uiso 1 1 calc R U . . .
H29B H 0.086656 0.837414 0.866538 0.073 Uiso 1 1 calc R U . . .
H29C H 0.006737 0.870808 0.932471 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0614(5) 0.8404(3) 0.53347(17) 0.0508(9) Uani 1 1 d . . . . .
H17 H 0.084411 0.893545 0.499537 0.061 Uiso 1 1 calc R U . . .
F1 F 0.2417(7) 0.4455(5) 0.9743(4) 0.090(2) Uani 0.5 1 d D . P A -1
C48 C 0.4475(13) 0.4370(12) 1.0434(7) 0.098(8) Uani 0.5 1 d D . P A -1
H48 H 0.399870 0.395131 1.075943 0.117 Uiso 0.5 1 calc R U P A -1
C49 C 0.3773(10) 0.4708(9) 0.9857(6) 0.066(5) Uani 0.5 1 d D . P A -1
C50 C 0.4442(12) 0.5320(11) 0.9379(6) 0.059(3) Uani 0.5 1 d D . P A -1
H50 H 0.393570 0.555116 0.897997 0.071 Uiso 0.5 1 calc R U P A -1
C51 C 0.5854(13) 0.5591(13) 0.9487(7) 0.062(4) Uani 0.5 1 d D . P A -1
H51 H 0.633243 0.600962 0.916242 0.074 Uiso 0.5 1 calc R U P A -1
C52 C 0.6559(14) 0.5254(15) 1.0065(8) 0.087(6) Uani 0.5 1 d D . P A -1
H52 H 0.753191 0.544331 1.013994 0.104 Uiso 0.5 1 calc R U P A -1
C53 C 0.5887(15) 0.4645(15) 1.0540(8) 0.099(7) Uani 0.5 1 d D . P A -1
H53 H 0.639384 0.441396 1.093877 0.119 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
As1 C30 1.945(2) . ?
As1 C36 1.956(3) . ?
As1 C42 1.956(3) . ?
As1 Fe1 2.4050(5) . ?
Br1 Fe1 2.5482(5) . ?
Fe1 C1 1.776(3) . ?
Fe1 C2 1.792(4) . ?
Fe1 C3 1.942(3) . ?
Fe1 N1 2.036(2) . ?
S1 C23 1.765(3) . ?
S1 C29 1.790(4) . ?
N1 C8 1.349(4) . ?
N1 C5 1.352(3) . ?
O3 C3 1.204(4) . ?
O1 C1 1.139(4) . ?
C30 C31 1.388(4) . ?
C30 C35 1.391(4) . ?
O2 C2 1.108(4) . ?
C42 C43 1.390(4) . ?
C42 C47 1.396(4) . ?
C35 C34 1.389(4) . ?
C35 H35 0.9500 . ?
C5 C6 1.380(4) . ?
C5 C4 1.490(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C7 C9 1.401(4) . ?
C7 H7 0.9500 . ?
C36 C37 1.383(4) . ?
C36 C41 1.396(4) . ?
C43 C44 1.394(4) . ?
C43 H43 0.9500 . ?
C9 C10 1.490(4) . ?
C00J C27 1.409(4) . ?
C00J C20 1.435(5) . ?
C00J C16 1.438(4) . ?
C45 C44 1.379(5) . ?
C45 C46 1.386(5) . ?
C45 H45 0.9500 . ?
C21 C26 1.397(4) . ?
C21 C22 1.402(4) . ?
C21 C20 1.479(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C3 C4 1.532(4) . ?
C32 C33 1.371(5) . ?
C32 H32 0.9500 . ?
C23 C24 1.394(5) . ?
C14 C15 1.396(5) . ?
C14 C13 1.430(5) . ?
C14 C28 1.439(4) . ?
C20 C19 1.369(5) . ?
C44 H44 0.9500 . ?
C26 C25 1.380(5) . ?
C26 H26 0.9500 . ?
C28 C27 1.392(4) . ?
C28 C10 1.444(5) . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C10 C11 1.366(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C39 C40 1.382(5) . ?
C39 C38 1.388(5) . ?
C39 H39 0.9500 . ?
C41 C40 1.389(4) . ?
C41 H41 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C38 H38 0.9500 . ?
C16 C17 1.433(5) . ?
C34 H34 0.9500 . ?
C40 H40 0.9500 . ?
C25 H25 0.9500 . ?
C13 C12 1.346(6) . ?
C13 H13 0.9500 . ?
C27 H27 0.9500 . ?
C19 C18 1.411(5) . ?
C19 H19 0.9500 . ?
C11 C12 1.431(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C18 C17 1.354(6) . ?
C18 H18 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 H17 0.9500 . ?
F1 C49 1.322(8) . ?
C48 C49 1.362(8) . ?
C48 C53 1.377(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(8) . ?
C50 C51 1.377(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.364(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 As1 C36 105.16(11) . . ?
C30 As1 C42 101.00(11) . . ?
C36 As1 C42 98.94(11) . . ?
C30 As1 Fe1 111.48(8) . . ?
C36 As1 Fe1 117.30(9) . . ?
C42 As1 Fe1 120.63(8) . . ?
C1 Fe1 C2 91.52(17) . . ?
C1 Fe1 C3 90.29(14) . . ?
C2 Fe1 C3 88.32(14) . . ?
C1 Fe1 N1 173.82(12) . . ?
C2 Fe1 N1 87.84(14) . . ?
C3 Fe1 N1 83.55(11) . . ?
C1 Fe1 As1 91.76(11) . . ?
C2 Fe1 As1 176.68(13) . . ?
C3 Fe1 As1 92.22(9) . . ?
N1 Fe1 As1 88.97(6) . . ?
C1 Fe1 Br1 91.64(10) . . ?
C2 Fe1 Br1 90.46(11) . . ?
C3 Fe1 Br1 177.74(10) . . ?
N1 Fe1 Br1 94.51(6) . . ?
As1 Fe1 Br1 88.894(17) . . ?
C23 S1 C29 103.01(16) . . ?
C8 N1 C5 118.8(2) . . ?
C8 N1 Fe1 126.10(18) . . ?
C5 N1 Fe1 114.93(19) . . ?
C31 C30 C35 120.1(2) . . ?
C31 C30 As1 117.1(2) . . ?
C35 C30 As1 122.5(2) . . ?
C43 C42 C47 119.8(3) . . ?
C43 C42 As1 122.5(2) . . ?
C47 C42 As1 117.6(2) . . ?
C34 C35 C30 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
N1 C5 C6 121.7(3) . . ?
N1 C5 C4 114.9(2) . . ?
C6 C5 C4 123.4(2) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C8 C9 122.9(2) . . ?
N1 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C6 C7 C9 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C9 C7 H7 120.0 . . ?
C37 C36 C41 120.3(2) . . ?
C37 C36 As1 122.4(2) . . ?
C41 C36 As1 117.1(2) . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C8 C9 C7 117.3(3) . . ?
C8 C9 C10 119.9(2) . . ?
C7 C9 C10 122.6(3) . . ?
C27 C00J C20 123.1(3) . . ?
C27 C00J C16 117.6(3) . . ?
C20 C00J C16 119.3(3) . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C20 122.5(3) . . ?
C22 C21 C20 118.8(3) . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C42 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
O3 C3 C4 119.0(3) . . ?
O3 C3 Fe1 129.3(2) . . ?
C4 C3 Fe1 111.67(19) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 S1 123.3(2) . . ?
C24 C23 S1 116.5(2) . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 C28 118.5(3) . . ?
C13 C14 C28 119.1(3) . . ?
C19 C20 C00J 119.7(3) . . ?
C19 C20 C21 118.6(3) . . ?
C00J C20 C21 121.7(3) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C27 C28 C14 118.7(3) . . ?
C27 C28 C10 122.8(3) . . ?
C14 C28 C10 118.4(3) . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C11 C10 C28 119.8(3) . . ?
C11 C10 C9 118.5(3) . . ?
C28 C10 C9 121.7(3) . . ?
C5 C4 C3 111.3(2) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C41 C36 119.7(3) . . ?
C40 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?
C16 C15 C14 122.6(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C15 C16 C17 122.7(3) . . ?
C15 C16 C00J 119.5(3) . . ?
C17 C16 C00J 117.8(3) . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
O1 C1 Fe1 178.0(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C28 C27 C00J 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C00J C27 H27 118.6 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
O2 C2 Fe1 178.6(3) . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C49 C48 C53 119.1(9) . . ?
C49 C48 H48 120.5 . . ?
C53 C48 H48 120.5 . . ?
F1 C49 C48 120.3(8) . . ?
F1 C49 C50 118.2(8) . . ?
C48 C49 C50 121.5(8) . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 119.4(9) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 121.2(9) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C48 119.7(9) . . ?
C52 C53 H53 120.2 . . ?
C48 C53 H53 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 C30 C35 C34 -0.1(4) . . . . ?
As1 C30 C35 C34 -173.8(2) . . . . ?
C8 N1 C5 C6 0.1(4) . . . . ?
Fe1 N1 C5 C6 -175.4(2) . . . . ?
C8 N1 C5 C4 -179.7(2) . . . . ?
Fe1 N1 C5 C4 4.7(3) . . . . ?
N1 C5 C6 C7 1.6(4) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C5 N1 C8 C9 -1.4(4) . . . . ?
Fe1 N1 C8 C9 173.5(2) . . . . ?
C5 C6 C7 C9 -1.9(4) . . . . ?
C47 C42 C43 C44 0.1(4) . . . . ?
As1 C42 C43 C44 -177.4(2) . . . . ?
N1 C8 C9 C7 1.0(4) . . . . ?
N1 C8 C9 C10 -174.6(3) . . . . ?
C6 C7 C9 C8 0.7(4) . . . . ?
C6 C7 C9 C10 176.2(3) . . . . ?
C35 C30 C31 C32 0.1(4) . . . . ?
As1 C30 C31 C32 174.1(2) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C20 C21 C22 C23 178.2(3) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C42 0.1(4) . . . . ?
C43 C42 C47 C46 0.1(4) . . . . ?
As1 C42 C47 C46 177.6(2) . . . . ?
C41 C36 C37 C38 -0.3(4) . . . . ?
As1 C36 C37 C38 -174.9(2) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C21 C22 C23 S1 179.5(2) . . . . ?
C29 S1 C23 C22 10.9(3) . . . . ?
C29 S1 C23 C24 -171.7(3) . . . . ?
C27 C00J C20 C19 -178.8(3) . . . . ?
C16 C00J C20 C19 1.6(4) . . . . ?
C27 C00J C20 C21 1.1(5) . . . . ?
C16 C00J C20 C21 -178.5(3) . . . . ?
C26 C21 C20 C19 127.4(3) . . . . ?
C22 C21 C20 C19 -51.7(4) . . . . ?
C26 C21 C20 C00J -52.5(4) . . . . ?
C22 C21 C20 C00J 128.4(3) . . . . ?
C46 C45 C44 C43 0.5(5) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C22 C21 C26 C25 -1.7(4) . . . . ?
C20 C21 C26 C25 179.2(3) . . . . ?
C15 C14 C28 C27 -1.9(4) . . . . ?
C13 C14 C28 C27 178.2(3) . . . . ?
C15 C14 C28 C10 178.9(3) . . . . ?
C13 C14 C28 C10 -0.9(4) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C27 C28 C10 C11 -178.7(3) . . . . ?
C14 C28 C10 C11 0.4(4) . . . . ?
C27 C28 C10 C9 4.0(4) . . . . ?
C14 C28 C10 C9 -176.8(3) . . . . ?
C8 C9 C10 C11 47.2(4) . . . . ?
C7 C9 C10 C11 -128.2(3) . . . . ?
C8 C9 C10 C28 -135.6(3) . . . . ?
C7 C9 C10 C28 49.1(4) . . . . ?
N1 C5 C4 C3 -16.7(4) . . . . ?
C6 C5 C4 C3 163.5(3) . . . . ?
O3 C3 C4 C5 -159.3(3) . . . . ?
Fe1 C3 C4 C5 21.2(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
S1 C23 C24 C25 -178.3(3) . . . . ?
C37 C36 C41 C40 0.5(4) . . . . ?
As1 C36 C41 C40 175.5(2) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C28 C14 C15 C16 -2.3(5) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
C40 C39 C38 C37 1.1(5) . . . . ?
C14 C15 C16 C17 -177.2(3) . . . . ?
C14 C15 C16 C00J 2.2(5) . . . . ?
C27 C00J C16 C15 2.0(4) . . . . ?
C20 C00J C16 C15 -178.4(3) . . . . ?
C27 C00J C16 C17 -178.6(3) . . . . ?
C20 C00J C16 C17 1.1(4) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C30 C35 C34 C33 -0.2(4) . . . . ?
C38 C39 C40 C41 -0.9(5) . . . . ?
C36 C41 C40 C39 0.0(5) . . . . ?
C21 C26 C25 C24 3.1(5) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C15 C14 C13 C12 -179.3(3) . . . . ?
C28 C14 C13 C12 0.5(5) . . . . ?
C14 C28 C27 C00J 6.3(4) . . . . ?
C10 C28 C27 C00J -174.6(3) . . . . ?
C20 C00J C27 C28 174.1(3) . . . . ?
C16 C00J C27 C28 -6.3(4) . . . . ?
C00J C20 C19 C18 -2.6(5) . . . . ?
C21 C20 C19 C18 177.5(3) . . . . ?
C28 C10 C11 C12 0.6(5) . . . . ?
C9 C10 C11 C12 177.9(3) . . . . ?
C14 C13 C12 C11 0.4(5) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C20 C19 C18 C17 0.8(6) . . . . ?
C19 C18 C17 C16 2.1(6) . . . . ?
C15 C16 C17 C18 176.5(3) . . . . ?
C00J C16 C17 C18 -2.9(5) . . . . ?
C53 C48 C49 F1 179.9(3) . . . . ?
C53 C48 C49 C50 -0.2(4) . . . . ?
F1 C49 C50 C51 -179.9(4) . . . . ?
C48 C49 C50 C51 0.2(7) . . . . ?
C49 C50 C51 C52 -0.2(9) . . . . ?
C50 C51 C52 C53 0.2(9) . . . . ?
C51 C52 C53 C48 -0.2(9) . . . . ?
C49 C48 C53 C52 0.2(7) . . . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.467
_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1973991'
loop_
_audit_author_name
_audit_author_address
'Spencer Kerns'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 Br4 Cl4 Fe2 N2 S2'
_chemical_formula_weight         1384.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.769(3)
_cell_length_b                   11.132(3)
_cell_length_c                   15.368(5)
_cell_angle_alpha                95.038(6)
_cell_angle_beta                 102.343(7)
_cell_angle_gamma                110.942(6)
_cell_volume                     1346.3(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3233
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      21.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    3.823
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51091
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.768
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7326
_reflns_number_gt                5843
_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       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'


_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)+(0.0558P)²+1.7432P] 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         7326
_refine_ls_number_parameters     318
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_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
C1 C 0.3386(3) 0.7124(3) 0.30041(19) 0.0132(5) Uani 1 1 d . U . . .
C2 C 0.3849(3) 0.6421(3) 0.23890(19) 0.0133(5) Uani 1 1 d . U . . .
H2 H 0.5007 0.6676 0.2394 0.016 Uiso 1 1 calc R U . . .
C3 C 0.2625(3) 0.5342(3) 0.17626(18) 0.0125(5) Uani 1 1 d . U . . .
C4 C 0.0934(4) 0.5001(3) 0.1760(2) 0.0176(6) Uani 1 1 d . U . . .
H4 H 0.0086 0.4267 0.1342 0.021 Uiso 1 1 calc R U . . .
C5 C 0.0472(4) 0.5722(3) 0.2363(2) 0.0188(6) Uani 1 1 d . U . . .
H5 H -0.0689 0.5488 0.2345 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1684(4) 0.6777(3) 0.2989(2) 0.0161(6) Uani 1 1 d . U . . .
H6 H 0.1363 0.7261 0.3405 0.019 Uiso 1 1 calc R U . . .
C20 C 0.4286(3) 0.3996(3) 0.13528(19) 0.0136(5) Uani 1 1 d . U . . .
C7 C 0.3066(3) 0.4579(3) 0.10834(19) 0.0144(5) Uani 1 1 d . U . . .
C8 C 0.2287(4) 0.4401(3) 0.0183(2) 0.0202(6) Uani 1 1 d . U . . .
H8 H 0.1473 0.4771 0.0003 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2663(4) 0.3679(3) -0.0490(2) 0.0246(7) Uani 1 1 d . U . . .
H9 H 0.2120 0.3593 -0.1110 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3781(4) 0.3114(3) -0.0258(2) 0.0233(7) Uani 1 1 d . U . . .
H10 H 0.4010 0.2627 -0.0717 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4624(4) 0.3239(3) 0.0667(2) 0.0173(6) Uani 1 1 d . U . . .
C12 C 0.5722(4) 0.2621(3) 0.0922(2) 0.0200(6) Uani 1 1 d . U . . .
H12 H 0.5903 0.2092 0.0467 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6572(4) 0.2751(3) 0.1825(2) 0.0175(6) Uani 1 1 d . U . . .
C14 C 0.7661(4) 0.2079(3) 0.2087(2) 0.0220(6) Uani 1 1 d . U . . .
H14 H 0.7812 0.1516 0.1641 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8481(4) 0.2239(3) 0.2967(2) 0.0233(7) Uani 1 1 d . U . . .
H15 H 0.9172 0.1762 0.3135 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8324(4) 0.3108(3) 0.3642(2) 0.0185(6) Uani 1 1 d . U . . .
H16 H 0.8949 0.3230 0.4252 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7300(3) 0.3771(3) 0.34344(19) 0.0135(5) Uani 1 1 d . U . . .
C18 C 0.6323(3) 0.3568(3) 0.25111(19) 0.0138(5) Uani 1 1 d . U . . .
C19 C 0.5134(3) 0.4123(3) 0.22562(19) 0.0133(5) Uani 1 1 d . U . . .
H19 H 0.4893 0.4604 0.2714 0.016 Uiso 1 1 calc R U . . .
C21 C 0.7267(3) 0.4746(3) 0.41489(19) 0.0130(5) Uani 1 1 d . U . . .
C22 C 0.7464(3) 0.6002(3) 0.39976(19) 0.0133(5) Uani 1 1 d . U . . .
H22 H 0.7604 0.6206 0.3425 0.016 Uiso 1 1 calc R U . . .
C23 C 0.7285(3) 0.6677(3) 0.54332(19) 0.0145(5) Uani 1 1 d . U . . .
C24 C 0.7159(4) 0.5461(3) 0.5646(2) 0.0177(6) Uani 1 1 d . U . . .
H24 H 0.7087 0.5293 0.6235 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7139(4) 0.4494(3) 0.5006(2) 0.0155(6) Uani 1 1 d . U . . .
H25 H 0.7037 0.3662 0.5152 0.019 Uiso 1 1 calc R U . . .
C26 C 0.4692(4) 0.9824(3) 0.3376(3) 0.0311(8) Uani 1 1 d . U . . .
H26A H 0.5003 0.9837 0.2800 0.047 Uiso 1 1 calc R U . . .
H26B H 0.5436 1.0638 0.3798 0.047 Uiso 1 1 calc R U . . .
H26C H 0.3515 0.9744 0.3272 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7226(4) 0.7725(3) 0.6086(2) 0.0199(6) Uani 1 1 d . U . . .
H27A H 0.8261 0.8511 0.6192 0.030 Uiso 1 1 calc R U . . .
H27B H 0.7138 0.7423 0.6660 0.030 Uiso 1 1 calc R U . . .
H27C H 0.6241 0.7930 0.5836 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0916(7) 0.9107(6) 0.1079(4) 0.0689(16) Uani 1 1 d . U . . .
H28A H 1.0652 0.8744 0.1619 0.083 Uiso 1 1 calc R U . . .
H28B H 0.9841 0.8795 0.0596 0.083 Uiso 1 1 calc R U . . .
N1 N 0.7468(3) 0.6942(2) 0.46112(16) 0.0126(4) Uani 1 1 d . U . . .
S1 S 0.49171(9) 0.84569(7) 0.38479(5) 0.01518(14) Uani 1 1 d . U . . .
Fe1 Fe 0.80240(5) 0.87526(4) 0.41496(3) 0.01199(10) Uani 1 1 d . U . . .
Br1 Br 1.13190(3) 0.91433(3) 0.48652(2) 0.01566(8) Uani 1 1 d . U . . .
Br2 Br 0.83130(4) 0.87222(3) 0.26351(2) 0.01951(9) Uani 1 1 d . U . . .
Cl1 Cl 1.2258(3) 0.8479(3) 0.07225(16) 0.1435(11) Uani 1 1 d . U . . .
Cl2 Cl 1.1670(3) 1.08099(17) 0.13483(14) 0.1158(8) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.390(4) . ?
C1 C6 1.396(4) . ?
C1 S1 1.783(3) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C7 1.487(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C20 C19 1.396(4) . ?
C20 C11 1.437(4) . ?
C20 C7 1.446(4) . ?
C7 C8 1.369(4) . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.347(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.426(4) . ?
C13 C18 1.436(4) . ?
C14 C15 1.352(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.444(4) . ?
C17 C21 1.487(4) . ?
C18 C19 1.397(4) . ?
C19 H19 0.9500 . ?
C21 C25 1.390(4) . ?
C21 C22 1.393(4) . ?
C22 N1 1.344(4) . ?
C22 H22 0.9500 . ?
C23 N1 1.352(4) . ?
C23 C24 1.392(4) . ?
C23 C27 1.494(4) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 S1 1.797(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Cl1 1.723(6) . ?
C28 Cl2 1.747(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N1 Fe1 2.121(2) . ?
S1 Fe1 2.5569(11) . ?
Fe1 Br2 2.3932(8) . ?
Fe1 Br1 2.4799(7) 2_776 ?
Fe1 Br1 2.7215(9) . ?
Br1 Fe1 2.4799(7) 2_776 ?

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
C2 C1 C6 120.2(3) . . ?
C2 C1 S1 121.9(2) . . ?
C6 C1 S1 117.9(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 C7 119.2(3) . . ?
C2 C3 C7 122.2(2) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C19 C20 C11 118.5(3) . . ?
C19 C20 C7 122.6(3) . . ?
C11 C20 C7 118.9(3) . . ?
C8 C7 C20 118.8(3) . . ?
C8 C7 C3 119.7(3) . . ?
C20 C7 C3 121.5(2) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 C20 119.3(3) . . ?
C10 C11 C20 119.1(3) . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 C18 119.0(3) . . ?
C14 C13 C18 119.1(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 C21 119.7(3) . . ?
C18 C17 C21 120.8(2) . . ?
C19 C18 C13 118.5(3) . . ?
C19 C18 C17 123.0(3) . . ?
C13 C18 C17 118.6(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C25 C21 C22 116.6(3) . . ?
C25 C21 C17 122.8(3) . . ?
C22 C21 C17 120.5(2) . . ?
N1 C22 C21 124.1(3) . . ?
N1 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N1 C23 C24 120.0(3) . . ?
N1 C23 C27 117.7(3) . . ?
C24 C23 C27 122.3(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C21 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C21 C25 H25 120.1 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl1 C28 Cl2 115.9(3) . . ?
Cl1 C28 H28A 108.3 . . ?
Cl2 C28 H28A 108.3 . . ?
Cl1 C28 H28B 108.3 . . ?
Cl2 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C22 N1 C23 119.0(2) . . ?
C22 N1 Fe1 111.78(18) . . ?
C23 N1 Fe1 128.88(19) . . ?
C1 S1 C26 100.97(15) . . ?
C1 S1 Fe1 118.26(9) . . ?
C26 S1 Fe1 108.14(12) . . ?
N1 Fe1 Br2 115.94(7) . . ?
N1 Fe1 Br1 123.61(7) . 2_776 ?
Br2 Fe1 Br1 120.08(2) . 2_776 ?
N1 Fe1 S1 90.57(6) . . ?
Br2 Fe1 S1 99.43(2) . . ?
Br1 Fe1 S1 86.53(2) 2_776 . ?
N1 Fe1 Br1 85.07(6) . . ?
Br2 Fe1 Br1 93.31(2) . . ?
Br1 Fe1 Br1 85.875(18) 2_776 . ?
S1 Fe1 Br1 167.18(2) . . ?
Fe1 Br1 Fe1 94.124(17) 2_776 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.5(4) . . . . ?
S1 C1 C2 C3 176.9(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C3 C7 178.9(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C7 C3 C4 C5 -177.6(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
S1 C1 C6 C5 -177.9(2) . . . . ?
C19 C20 C7 C8 -179.7(3) . . . . ?
C11 C20 C7 C8 -0.7(4) . . . . ?
C19 C20 C7 C3 -0.8(4) . . . . ?
C11 C20 C7 C3 178.3(3) . . . . ?
C4 C3 C7 C8 52.9(4) . . . . ?
C2 C3 C7 C8 -125.0(3) . . . . ?
C4 C3 C7 C20 -126.0(3) . . . . ?
C2 C3 C7 C20 56.0(4) . . . . ?
C20 C7 C8 C9 -0.9(4) . . . . ?
C3 C7 C8 C9 -179.9(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 177.2(3) . . . . ?
C9 C10 C11 C20 -1.0(5) . . . . ?
C19 C20 C11 C12 2.4(4) . . . . ?
C7 C20 C11 C12 -176.6(3) . . . . ?
C19 C20 C11 C10 -179.3(3) . . . . ?
C7 C20 C11 C10 1.6(4) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
C20 C11 C12 C13 -2.7(4) . . . . ?
C11 C12 C13 C14 178.0(3) . . . . ?
C11 C12 C13 C18 -1.0(4) . . . . ?
C12 C13 C14 C15 179.2(3) . . . . ?
C18 C13 C14 C15 -1.7(4) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C14 C15 C16 C17 2.5(5) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C15 C16 C17 C21 -175.5(3) . . . . ?
C12 C13 C18 C19 4.9(4) . . . . ?
C14 C13 C18 C19 -174.1(3) . . . . ?
C12 C13 C18 C17 -175.6(3) . . . . ?
C14 C13 C18 C17 5.3(4) . . . . ?
C16 C17 C18 C19 174.3(3) . . . . ?
C21 C17 C18 C19 -8.9(4) . . . . ?
C16 C17 C18 C13 -5.1(4) . . . . ?
C21 C17 C18 C13 171.6(2) . . . . ?
C11 C20 C19 C18 1.6(4) . . . . ?
C7 C20 C19 C18 -179.4(3) . . . . ?
C13 C18 C19 C20 -5.3(4) . . . . ?
C17 C18 C19 C20 175.3(3) . . . . ?
C16 C17 C21 C25 -46.9(4) . . . . ?
C18 C17 C21 C25 136.4(3) . . . . ?
C16 C17 C21 C22 129.4(3) . . . . ?
C18 C17 C21 C22 -47.3(4) . . . . ?
C25 C21 C22 N1 -2.7(4) . . . . ?
C17 C21 C22 N1 -179.2(2) . . . . ?
N1 C23 C24 C25 -3.1(4) . . . . ?
C27 C23 C24 C25 176.9(3) . . . . ?
C23 C24 C25 C21 0.9(4) . . . . ?
C22 C21 C25 C24 1.9(4) . . . . ?
C17 C21 C25 C24 178.3(3) . . . . ?
C21 C22 N1 C23 0.5(4) . . . . ?
C21 C22 N1 Fe1 174.8(2) . . . . ?
C24 C23 N1 C22 2.4(4) . . . . ?
C27 C23 N1 C22 -177.6(2) . . . . ?
C24 C23 N1 Fe1 -170.8(2) . . . . ?
C27 C23 N1 Fe1 9.2(4) . . . . ?
C2 C1 S1 C26 104.2(3) . . . . ?
C6 C1 S1 C26 -77.4(3) . . . . ?
C2 C1 S1 Fe1 -13.5(3) . . . . ?
C6 C1 S1 Fe1 164.97(19) . . . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_sak_feacyl_deprot
_database_code_depnum_ccdc_archive 'CCDC 1973990'
loop_
_audit_author_name
_audit_author_address
'Spencer Kerns'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_sak_feacyl_deprot   
;
PROBLEM: Short Inter D...A Contact  O2       ..O7       .       2.80 Ang.  
RESPONSE: This is likely a H-bonding interaction between the oxygen atom of a 
carbon monoxide molecule, O2, and a partially occupied water molecule, O7.  The 
hydrogen atoms on O7 could not be located in a difference electron density 
map and were not included in the final refinement model.
;
# end Validation Reply Form


_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 Fe2 N4 O6 S2, 2(C2 H3 N), 1.005(O)'
_chemical_formula_sum            'C68 H50 Fe2 N6 O7 S2'
_chemical_formula_weight         1238.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H50 N2 S1 O3 Fe1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1400(12)
_cell_length_b                   14.7031(14)
_cell_length_c                   18.3340(17)
_cell_angle_alpha                85.196(8)
_cell_angle_beta                 78.200(8)
_cell_angle_gamma                68.001(9)
_cell_volume                     2970.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    100.1(6)
_cell_measurement_theta_max      72.8580
_cell_measurement_theta_min      3.1970
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    5.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29922
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.154
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  36.00   1.00   10.00    --  -39.84  77.00-120.00  108
  2  ω   -114.00 -15.00   1.00   10.00    --  -39.84 -38.00 -30.00   99
  3  ω    -64.00  34.00   1.00   10.00    --  -39.84  38.00 150.00   98
  4  ω     55.00 127.00   1.00   10.00    --   39.84-178.00 120.00   72
  5  ω     83.00 178.00   1.00   12.50    --  108.64  45.00 150.00   95
  6  ω     35.00 118.00   1.00   12.50    --  108.64-125.00 150.00   83
  7  ω     32.00 141.00   1.00   12.50    --  108.64 -77.00  60.00  109
  8  ω     35.00 118.00   1.00   12.50    --  108.64-125.00-120.00   83
  9  ω     36.00 138.00   1.00   12.50    --  108.64 -61.00-180.00  102
 10  ω     83.00 178.00   1.00   12.50    --  108.64  45.00 -30.00   95
 11  ω     36.00 134.00   1.00   12.50    --  108.64 -45.00 -30.00   98
 12  ω     35.00  93.00   1.00   12.50    --  108.64-125.00  30.00   58
 13  ω     56.00 178.00   1.00   12.50    --  108.64  15.00 -90.00  122
 14  ω   -112.00 -12.00   1.00   10.00    --  -39.84 -57.00 120.00  100
 15  ω   -116.00  -7.00   1.00   10.00    --  -39.84 -77.00  60.00  109
 16  ω   -116.00  -7.00   1.00   10.00    --  -39.84 -77.00 -30.00  109
 17  ω   -116.00 -63.00   1.00   10.00    --  -39.84 -77.00-120.00   53
 18  ω     80.00 178.00   1.00   12.50    --  108.64  61.00  90.00   98
 19  ω     76.00 178.00   1.00   12.50    --  108.64  77.00 -90.00  102
 20  ω     80.00 178.00   1.00   12.50    --  108.64  30.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346991000
_diffrn_orient_matrix_UB_12      0.0665892000
_diffrn_orient_matrix_UB_13      -0.0624867000
_diffrn_orient_matrix_UB_21      0.0879965000
_diffrn_orient_matrix_UB_22      0.0131495000
_diffrn_orient_matrix_UB_23      0.0442622000
_diffrn_orient_matrix_UB_31      0.1023406000
_diffrn_orient_matrix_UB_32      -0.0903749000
_diffrn_orient_matrix_UB_33      -0.0388172000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7130
_reflns_number_total             11382
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         11382
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+8.3422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2386
_refine_special_details          
'One of the methyl-thiophenyl groups was disordered by rotation about the C-C bond to the anthracene group on one of the ligands.  The disorder was modeled in OLEX2.  Along with this disordered moiety, there were other large (>1.5 e/A3) peaks in the difference electron density map that were assigned as partial occupancy water molecules.  These accounted for three separate peaks.  Using the SUMP instruction, the SOF for these peaks were set to sum to 1, while their isotropic displacement parameters were constrained to be equal.  In addition to this disorder, a molecule of acetonitrile was also disordered.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-C67
 1.45 with sigma of 0.02
 C67-N69
 1.15 with sigma of 0.02
 S2A-C69
 1.8 with sigma of 0.03
 C56-S2
 1.8 with sigma of 0.01
 C69-S2A
 1.8 with sigma of 0.01
 S2-C52 \\sim S2-C52A
 with sigma of 0.02
 C46-C50 \\sim C46-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C50-C55 \\sim C50A-C55A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C52-S2A \\sim C52A-S2A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 S2-C51 \\sim S2-C51A
 with sigma of 0.04
 S2-C53 \\sim S2-C53A
 with sigma of 0.04
 C46-C51 \\sim C46-C51A
 with sigma of 0.04
 C46-C55 \\sim C46-C55A
 with sigma of 0.04
 C50-C52 \\sim C50A-C52A
 with sigma of 0.04
 C50-C54 \\sim C50A-C54A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C51-C55 \\sim C51A-C55A
 with sigma of 0.04
 C51-S2A \\sim C51A-S2A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C53-S2A \\sim C53A-S2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C51A \\sim C52A \\sim C53A
\\sim C54A \\sim C55A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C56 \\sim S2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C50) = Uanis(C50A)
4. Others
 Sof(S2A)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C50A)=Sof(C51A)=Sof(H51A)=
 Sof(C52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=1-FVAR(1)
 Sof(S2)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(H53)=Sof(C54)=
 Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(1)
 Sof(N69)=Sof(C67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=1-FVAR(2)
 Sof(N6)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C65)=FVAR(2)
 Uiso(O7)=Uiso(O8)=Uiso(O9)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C30(H30)
5.b Me refined with riding coordinates:
 C56(H56A,H56B,H56C), C69(H69A,H69B,H69C)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C20(H20), C23(H23), C25(H25), C26(H26), C27(H27), C32(H32),
  C33(H33), C35(H35), C37(H37), C38(H38), C39(H39), C41(H41), C43(H43),
 C44(H44), C45(H45), C48(H48), C51(H51), C53(H53), C54(H54), C55(H55),
 C51A(H51A), C53A(H53A), C54A(H54A), C55A(H55A)
5.d Idealised Me refined as rotating group:
 C021(H02A,H02B,H02C), C28(H28A,H28B,H28C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45290(9) 0.35292(8) 0.07361(5) 0.0357(3) Uani 1 1 d . . . . .
Fe2 Fe 0.29739(9) 0.16370(8) 0.10390(6) 0.0406(3) Uani 1 1 d . . . . .
S1 S 1.20715(15) -0.09666(14) -0.00915(9) 0.0455(4) Uani 1 1 d . . . . .
S2 S -0.3604(5) 0.5971(4) 0.2649(3) 0.073(2) Uani 0.420(6) 1 d D U P A 1
O1 O 0.4937(4) 0.2262(4) -0.0487(2) 0.0475(12) Uani 1 1 d . . . . .
O2 O 0.1980(4) 0.3356(4) 0.0156(3) 0.0539(13) Uani 1 1 d . . . . .
O3 O 0.6926(4) 0.3412(4) -0.0073(3) 0.0509(13) Uani 1 1 d . . . . .
O4 O 0.3519(4) 0.4630(4) -0.0523(3) 0.0543(13) Uani 1 1 d . . . . .
O5 O 0.0412(5) 0.1899(5) 0.1345(4) 0.086(2) Uani 1 1 d . . . . .
O6 O 0.3213(5) 0.1089(4) -0.0495(3) 0.0574(14) Uani 1 1 d . . . . .
N2 N 0.2792(4) 0.2252(4) 0.2020(3) 0.0363(12) Uani 1 1 d . . . . .
N3 N 0.4192(5) 0.4724(5) 0.1375(3) 0.0432(14) Uani 1 1 d . . . . .
N4 N 0.3664(5) 0.0278(4) 0.1468(3) 0.0422(13) Uani 1 1 d . . . . .
N1 N 0.5180(4) 0.2546(4) 0.1520(3) 0.0334(11) Uani 1 1 d . . . . .
C1 C 0.4816(5) 0.2360(5) 0.0190(3) 0.0376(15) Uani 1 1 d . . . . .
C01F C 0.3967(6) 0.5502(6) 0.1562(4) 0.0451(17) Uani 1 1 d . . . . .
C2 C 0.4861(5) 0.1530(5) 0.0718(3) 0.0329(13) Uani 1 1 d . . . . .
H2 H 0.536444 0.090412 0.047169 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5295(5) 0.1623(5) 0.1377(3) 0.0351(14) Uani 1 1 d . . . . .
C4 C 0.5790(5) 0.0859(5) 0.1858(3) 0.0353(14) Uani 1 1 d . . . . .
H4 H 0.588478 0.022173 0.175551 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6134(5) 0.1039(5) 0.2475(3) 0.0347(14) Uani 1 1 d . . . . .
H5 H 0.645520 0.052455 0.279458 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6010(5) 0.1993(5) 0.2634(3) 0.0323(14) Uani 1 1 d . . . . .
C7 C 0.5525(5) 0.2725(5) 0.2131(3) 0.0312(13) Uani 1 1 d . . . . .
H7 H 0.543387 0.336503 0.221920 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6376(6) 0.2229(5) 0.3309(3) 0.0363(14) Uani 1 1 d . . . . .
C9 C 0.5567(6) 0.2957(6) 0.3778(4) 0.0454(17) Uani 1 1 d . . . . .
H9 H 0.481090 0.331608 0.366128 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5852(6) 0.3180(6) 0.4439(4) 0.0518(18) Uani 1 1 d . . . . .
H10 H 0.529470 0.369225 0.473985 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6939(6) 0.2646(6) 0.4634(4) 0.0473(17) Uani 1 1 d . . . . .
H11 H 0.710661 0.277894 0.507684 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7821(6) 0.1883(5) 0.4163(3) 0.0399(16) Uani 1 1 d . . . . .
C13 C 0.8959(6) 0.1348(5) 0.4338(3) 0.0408(16) Uani 1 1 d . . . . .
H13 H 0.912685 0.148007 0.478177 0.049 Uiso 1 1 calc R U . . .
C14 C 0.9846(6) 0.0628(5) 0.3876(3) 0.0386(15) Uani 1 1 d . . . . .
C15 C 1.1007(6) 0.0079(5) 0.4061(3) 0.0439(17) Uani 1 1 d . . . . .
H15 H 1.117673 0.020032 0.450730 0.053 Uiso 1 1 calc R U . . .
C16 C 1.1856(6) -0.0609(6) 0.3599(4) 0.0484(18) Uani 1 1 d . . . . .
H16 H 1.261519 -0.093554 0.372013 0.058 Uiso 1 1 calc R U . . .
C17 C 1.1611(6) -0.0843(5) 0.2930(4) 0.0436(16) Uani 1 1 d . . . . .
H17 H 1.220552 -0.133351 0.262573 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0510(6) -0.0357(5) 0.2725(3) 0.0386(15) Uani 1 1 d . . . . .
C19 C 0.9590(6) 0.0401(5) 0.3187(3) 0.0359(14) Uani 1 1 d . . . . .
C20 C 0.8454(5) 0.0963(5) 0.3013(3) 0.0367(15) Uani 1 1 d . . . . .
H20 H 0.829304 0.085455 0.255964 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7563(5) 0.1669(5) 0.3480(3) 0.0330(14) Uani 1 1 d . . . . .
C021 C 0.3702(7) 0.6514(6) 0.1753(4) 0.0532(19) Uani 1 1 d . . . . .
H02A H 0.415777 0.679596 0.137713 0.080 Uiso 1 1 calc R U . . .
H02B H 0.392078 0.652805 0.222571 0.080 Uiso 1 1 calc R U . . .
H02C H 0.285405 0.688409 0.178382 0.080 Uiso 1 1 calc R U . . .
C22 C 1.0303(6) -0.0660(5) 0.2023(4) 0.0388(15) Uani 1 1 d . . . . .
C23 C 1.1125(6) -0.0706(5) 0.1367(4) 0.0412(16) Uani 1 1 d . . . . .
H23 H 1.179047 -0.053984 0.137302 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0983(6) -0.0994(5) 0.0700(3) 0.0389(15) Uani 1 1 d . . . . .
C25 C 0.9990(6) -0.1265(5) 0.0698(4) 0.0437(16) Uani 1 1 d . . . . .
H25 H 0.987783 -0.145971 0.025736 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9181(6) -0.1241(5) 0.1355(4) 0.0446(16) Uani 1 1 d . . . . .
H26 H 0.852876 -0.142626 0.135170 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9322(6) -0.0949(5) 0.2013(4) 0.0443(17) Uani 1 1 d . . . . .
H27 H 0.877096 -0.094186 0.244913 0.053 Uiso 1 1 calc R U . . .
C28 C 1.1578(6) -0.1374(6) -0.0821(4) 0.0489(18) Uani 1 1 d . . . . .
H28A H 1.216688 -0.145487 -0.127199 0.073 Uiso 1 1 calc R U . . .
H28B H 1.081599 -0.089510 -0.089987 0.073 Uiso 1 1 calc R U . . .
H28C H 1.148602 -0.198885 -0.067889 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2434(6) 0.3017(5) 0.0700(4) 0.0419(16) Uani 1 1 d . . . . .
C30 C 0.2685(5) 0.3613(5) 0.1199(4) 0.0406(16) Uani 1 1 d . . . . .
H30 H 0.211575 0.429338 0.120055 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2655(5) 0.3208(5) 0.1960(3) 0.0385(15) Uani 1 1 d . . . . .
C32 C 0.2470(5) 0.3748(5) 0.2596(4) 0.0413(16) Uani 1 1 d . . . . .
H32 H 0.237824 0.440614 0.255310 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2424(5) 0.3303(5) 0.3285(3) 0.0393(15) Uani 1 1 d . . . . .
H33 H 0.229853 0.366048 0.370964 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2566(5) 0.2318(5) 0.3347(3) 0.0373(15) Uani 1 1 d . . . . .
C35 C 0.2743(5) 0.1835(5) 0.2706(3) 0.0365(14) Uani 1 1 d . . . . .
H35 H 0.283709 0.117638 0.274169 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2475(6) 0.1801(5) 0.4078(3) 0.0403(15) Uani 1 1 d . . . . .
C37 C 0.3365(6) 0.0949(5) 0.4217(4) 0.0480(17) Uani 1 1 d . . . . .
H37 H 0.404599 0.069167 0.384767 0.058 Uiso 1 1 calc R U . . .
C38 C 0.3290(6) 0.0436(6) 0.4913(4) 0.0510(19) Uani 1 1 d . . . . .
H38 H 0.391025 -0.014986 0.498775 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2321(6) 0.0805(6) 0.5457(4) 0.0497(19) Uani 1 1 d . . . . .
H39 H 0.228237 0.046841 0.590845 0.060 Uiso 1 1 calc R U . . .
C40 C 0.1355(6) 0.1696(5) 0.5359(3) 0.0415(16) Uani 1 1 d . . . . .
C41 C 0.0318(6) 0.2097(6) 0.5909(3) 0.0470(18) Uani 1 1 d . . . . .
H41 H 0.027808 0.178030 0.636924 0.056 Uiso 1 1 calc R U . . .
C42 C -0.0648(6) 0.2942(5) 0.5801(3) 0.0409(16) Uani 1 1 d . . . . .
C43 C -0.1709(6) 0.3353(6) 0.6369(4) 0.0491(18) Uani 1 1 d . . . . .
H43 H -0.175139 0.305415 0.683599 0.059 Uiso 1 1 calc R U . . .
C44 C -0.2637(6) 0.4160(6) 0.6233(4) 0.0469(17) Uani 1 1 d . . . . .
H44 H -0.331698 0.440675 0.660501 0.056 Uiso 1 1 calc R U . . .
C45 C -0.2595(6) 0.4647(6) 0.5525(4) 0.0460(17) Uani 1 1 d . . . . .
H45 H -0.324947 0.520379 0.544402 0.055 Uiso 1 1 calc R U . . .
C46 C -0.1611(6) 0.4309(5) 0.4963(3) 0.0409(16) Uani 1 1 d D . . . .
C47 C -0.0601(6) 0.3430(5) 0.5088(3) 0.0385(15) Uani 1 1 d . . . . .
C48 C 0.0420(5) 0.3027(5) 0.4538(3) 0.0376(15) Uani 1 1 d . . . . .
H48 H 0.043983 0.332756 0.407059 0.045 Uiso 1 1 calc R U . . .
C49 C 0.1413(6) 0.2198(5) 0.4651(3) 0.0395(15) Uani 1 1 d . . . . .
C50 C -0.150(11) 0.485(14) 0.423(6) 0.049(3) Uani 0.420(6) 1 d D . P A 1
C51 C -0.248(2) 0.5169(17) 0.3837(10) 0.058(4) Uani 0.420(6) 1 d D U P A 1
H51 H -0.316745 0.502945 0.402855 0.070 Uiso 0.420(6) 1 calc R U P A 1
C52 C -0.2417(17) 0.5689(17) 0.3167(10) 0.056(3) Uani 0.420(6) 1 d D U P A 1
C53 C -0.1431(19) 0.5991(17) 0.2928(10) 0.059(3) Uani 0.420(6) 1 d D U P A 1
H53 H -0.136042 0.632105 0.247553 0.071 Uiso 0.420(6) 1 calc R U P A 1
C54 C -0.058(2) 0.580(2) 0.3358(12) 0.053(3) Uani 0.420(6) 1 d D U P A 1
H54 H 0.004542 0.603467 0.321076 0.063 Uiso 0.420(6) 1 calc R U P A 1
C55 C -0.063(4) 0.525(5) 0.402(2) 0.052(4) Uani 0.420(6) 1 d D U P A 1
H55 H -0.006329 0.516148 0.431918 0.063 Uiso 0.420(6) 1 calc R U P A 1
S2A S -0.3282(4) 0.5027(4) 0.2463(2) 0.0798(17) Uani 0.580(6) 1 d D . P A 2
C57 C 0.6003(6) 0.3461(5) 0.0280(3) 0.0395(15) Uani 1 1 d . . . . .
C58 C 0.3901(6) 0.4225(6) -0.0010(4) 0.0457(17) Uani 1 1 d . . . . .
C59 C 0.1431(7) 0.1762(6) 0.1236(5) 0.059(2) Uani 1 1 d . . . . .
C60 C 0.3129(6) 0.1276(5) 0.0105(4) 0.0439(17) Uani 1 1 d . . . . .
C61 C 0.4130(6) -0.0483(5) 0.1698(3) 0.0395(15) Uani 1 1 d . . . . .
C62 C 0.4792(7) -0.1430(6) 0.2006(4) 0.057(2) Uani 1 1 d . . . . .
H62A H 0.502075 -0.192916 0.163936 0.086 Uiso 1 1 calc R U . . .
H62B H 0.428674 -0.157530 0.243847 0.086 Uiso 1 1 calc R U . . .
H62C H 0.550415 -0.140940 0.214319 0.086 Uiso 1 1 calc R U . . .
C56 C -0.2968(15) 0.6355(16) 0.1757(7) 0.070(6) Uani 0.420(6) 1 d D U P A 1
H56A H -0.354454 0.652516 0.143192 0.105 Uiso 0.420(6) 1 calc R U P A 1
H56B H -0.277288 0.691520 0.182041 0.105 Uiso 0.420(6) 1 calc R U P A 1
H56C H -0.224686 0.582910 0.154206 0.105 Uiso 0.420(6) 1 calc R U P A 1
N5 N -0.1034(7) 0.3688(6) -0.1710(4) 0.071(2) Uani 1 1 d . . . . .
C63 C -0.0793(7) 0.3780(6) -0.1158(5) 0.058(2) Uani 1 1 d . . . . .
C64 C -0.0517(8) 0.3934(7) -0.0452(5) 0.075(3) Uani 1 1 d . . . . .
H64A H 0.033264 0.360375 -0.045808 0.113 Uiso 1 1 calc R U . . .
H64B H -0.096580 0.367685 -0.005169 0.113 Uiso 1 1 calc R U . . .
H64C H -0.073751 0.462372 -0.037986 0.113 Uiso 1 1 calc R U . . .
N6 N 0.3464(15) 0.1295(10) 0.6888(9) 0.130(7) Uani 0.713(10) 1 d . . P B 1
C66 C 0.3716(19) 0.2372(11) 0.5728(12) 0.068(5) Uani 0.713(10) 1 d . . P B 1
H66A H 0.398878 0.198374 0.528476 0.102 Uiso 0.713(10) 1 calc R U P B 1
H66B H 0.429297 0.266066 0.576509 0.102 Uiso 0.713(10) 1 calc R U P B 1
H66C H 0.294692 0.288171 0.570513 0.102 Uiso 0.713(10) 1 calc R U P B 1
C65 C 0.3596(13) 0.1758(10) 0.6371(8) 0.077(4) Uani 0.713(10) 1 d . . P B 1
C69 C -0.2225(11) 0.3955(10) 0.1930(8) 0.089(6) Uani 0.580(6) 1 d D . P A 2
H69A H -0.261339 0.380000 0.157766 0.133 Uiso 0.580(6) 1 calc R U P A 2
H69B H -0.153222 0.409067 0.167019 0.133 Uiso 0.580(6) 1 calc R U P A 2
H69C H -0.197296 0.340765 0.226289 0.133 Uiso 0.580(6) 1 calc R U P A 2
C50A C -0.161(8) 0.481(10) 0.422(4) 0.049(3) Uani 0.580(6) 1 d D . P A 2
C51A C -0.2372(15) 0.4710(13) 0.3763(8) 0.064(3) Uani 0.580(6) 1 d D U P A 2
H51A H -0.291486 0.439755 0.393868 0.076 Uiso 0.580(6) 1 calc R U P A 2
C52A C -0.2285(14) 0.5097(14) 0.3042(8) 0.065(3) Uani 0.580(6) 1 d D U P A 2
C53A C -0.1450(14) 0.5552(13) 0.2788(8) 0.065(3) Uani 0.580(6) 1 d D U P A 2
H53A H -0.140234 0.581250 0.230804 0.078 Uiso 0.580(6) 1 calc R U P A 2
C54A C -0.0706(18) 0.5623(16) 0.3225(9) 0.059(3) Uani 0.580(6) 1 d D U P A 2
H54A H -0.015550 0.592803 0.304587 0.071 Uiso 0.580(6) 1 calc R U P A 2
C55A C -0.078(3) 0.523(3) 0.3948(15) 0.055(3) Uani 0.580(6) 1 d D U P A 2
H55A H -0.025799 0.526302 0.424569 0.066 Uiso 0.580(6) 1 calc R U P A 2
N69 N 0.5250(18) 0.288(2) 0.6556(12) 0.065(8) Uani 0.287(10) 1 d D . P B 2
C67 C 0.460(2) 0.276(2) 0.6245(11) 0.050(7) Uani 0.287(10) 1 d D . P B 2
C68 C 0.367(4) 0.276(3) 0.586(3) 0.059(10) Uani 0.287(10) 1 d D . P B 2
H68A H 0.404369 0.248097 0.537084 0.088 Uiso 0.287(10) 1 calc R U P B 2
H68B H 0.312828 0.342420 0.580388 0.088 Uiso 0.287(10) 1 calc R U P B 2
H68C H 0.323016 0.238288 0.613306 0.088 Uiso 0.287(10) 1 calc R U P B 2
O7 O -0.2567(15) 0.6853(13) 0.1392(10) 0.096(6) Uiso 0.448(18) 1 d . U . C 2
O8 O -0.075(2) 0.4031(18) 0.1951(13) 0.096(6) Uiso 0.302(15) 1 d . U . D 1
O9 O -0.068(3) 0.317(2) 0.2609(16) 0.096(6) Uiso 0.255(14) 1 d . U . D 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 N3 2.058(7) . ?
Fe1 N1 2.010(5) . ?
Fe1 C1 1.943(7) . ?
Fe1 C30 2.186(6) . ?
Fe1 C57 1.783(7) . ?
Fe1 C58 1.763(7) . ?
Fe2 N2 2.016(5) . ?
Fe2 N4 2.016(6) . ?
Fe2 C2 2.194(6) . ?
Fe2 C29 1.973(7) . ?
Fe2 C59 1.774(8) . ?
Fe2 C60 1.788(7) . ?
S1 C24 1.760(7) . ?
S1 C28 1.799(7) . ?
S2 C52 1.788(16) . ?
S2 C56 1.803(10) . ?
O1 C1 1.234(7) . ?
O2 C29 1.218(7) . ?
O3 C57 1.154(7) . ?
O4 C58 1.154(8) . ?
O5 C59 1.154(9) . ?
O6 C60 1.130(8) . ?
N2 C31 1.348(8) . ?
N2 C35 1.352(7) . ?
N3 C01F 1.137(9) . ?
N4 C61 1.137(8) . ?
N1 C3 1.354(8) . ?
N1 C7 1.349(7) . ?
C1 C2 1.484(8) . ?
C01F C021 1.457(11) . ?
C2 H2 0.9800 . ?
C2 C3 1.449(8) . ?
C3 C4 1.394(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(9) . ?
C6 C7 1.392(8) . ?
C6 C8 1.504(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(10) . ?
C8 C21 1.451(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.421(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.427(10) . ?
C12 C13 1.398(9) . ?
C12 C21 1.436(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(10) . ?
C14 C15 1.432(9) . ?
C14 C19 1.453(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.344(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.416(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(8) . ?
C18 C19 1.430(9) . ?
C18 C22 1.492(8) . ?
C19 C20 1.403(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(9) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C22 C23 1.386(9) . ?
C22 C27 1.411(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(9) . ?
C24 C25 1.405(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(9) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.465(10) . ?
C30 H30 0.9800 . ?
C30 C31 1.470(8) . ?
C31 C32 1.399(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(9) . ?
C34 C35 1.361(9) . ?
C34 C36 1.491(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.358(9) . ?
C36 C49 1.446(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.430(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.344(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.421(10) . ?
C40 C41 1.405(9) . ?
C40 C49 1.441(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(10) . ?
C42 C43 1.443(9) . ?
C42 C47 1.438(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.343(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.430(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(9) . ?
C46 C47 1.451(9) . ?
C46 C50 1.505(14) . ?
C46 C50A 1.489(12) . ?
C47 C48 1.395(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.393(9) . ?
C50 C51 1.42(4) . ?
C50 C55 1.377(16) . ?
C51 H51 0.9300 . ?
C51 C52 1.396(16) . ?
C52 C53 1.404(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.359(18) . ?
C54 H54 0.9300 . ?
C54 C55 1.402(15) . ?
C55 H55 0.9300 . ?
S2A C69 1.821(9) . ?
S2A C52A 1.801(14) . ?
C61 C62 1.456(10) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
N5 C63 1.141(11) . ?
C63 C64 1.457(12) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N6 C65 1.140(17) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.44(2) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C50A C51A 1.42(3) . ?
C50A C55A 1.372(13) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.393(14) . ?
C52A C53A 1.398(17) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.361(16) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.398(13) . ?
C55A H55A 0.9300 . ?
N69 C67 1.135(17) . ?
C67 C68 1.447(19) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O8 O9 1.67(4) . ?

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
N3 Fe1 C30 87.9(2) . . ?
N1 Fe1 N3 94.2(2) . . ?
N1 Fe1 C30 91.2(2) . . ?
C1 Fe1 N3 176.4(2) . . ?
C1 Fe1 N1 83.0(2) . . ?
C1 Fe1 C30 90.0(3) . . ?
C57 Fe1 N3 95.1(3) . . ?
C57 Fe1 N1 92.6(2) . . ?
C57 Fe1 C1 87.2(3) . . ?
C57 Fe1 C30 175.0(3) . . ?
C58 Fe1 N3 95.0(3) . . ?
C58 Fe1 N1 169.9(3) . . ?
C58 Fe1 C1 87.7(3) . . ?
C58 Fe1 C30 85.1(3) . . ?
C58 Fe1 C57 90.7(3) . . ?
N2 Fe2 N4 91.4(2) . . ?
N2 Fe2 C2 91.5(2) . . ?
N4 Fe2 C2 85.3(2) . . ?
C29 Fe2 N2 82.5(3) . . ?
C29 Fe2 N4 172.0(2) . . ?
C29 Fe2 C2 89.7(2) . . ?
C59 Fe2 N2 91.2(3) . . ?
C59 Fe2 N4 97.8(3) . . ?
C59 Fe2 C2 175.9(3) . . ?
C59 Fe2 C29 87.6(3) . . ?
C59 Fe2 C60 91.0(3) . . ?
C60 Fe2 N2 170.9(3) . . ?
C60 Fe2 N4 97.1(3) . . ?
C60 Fe2 C2 85.9(3) . . ?
C60 Fe2 C29 88.7(3) . . ?
C24 S1 C28 102.8(3) . . ?
C52 S2 C56 102.9(8) . . ?
C31 N2 Fe2 113.5(4) . . ?
C31 N2 C35 118.5(6) . . ?
C35 N2 Fe2 127.9(5) . . ?
C01F N3 Fe1 162.8(5) . . ?
C61 N4 Fe2 175.2(5) . . ?
C3 N1 Fe1 113.5(4) . . ?
C7 N1 Fe1 126.5(4) . . ?
C7 N1 C3 120.0(5) . . ?
O1 C1 Fe1 128.8(5) . . ?
O1 C1 C2 121.5(6) . . ?
C2 C1 Fe1 109.7(4) . . ?
N3 C01F C021 176.5(7) . . ?
Fe2 C2 H2 110.4 . . ?
C1 C2 Fe2 104.4(4) . . ?
C1 C2 H2 110.4 . . ?
C3 C2 Fe2 109.1(4) . . ?
C3 C2 C1 111.8(5) . . ?
C3 C2 H2 110.4 . . ?
N1 C3 C2 114.8(5) . . ?
N1 C3 C4 119.6(6) . . ?
C4 C3 C2 125.6(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C8 122.6(5) . . ?
C7 C6 C5 116.4(5) . . ?
C7 C6 C8 121.0(6) . . ?
N1 C7 C6 122.9(6) . . ?
N1 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C9 C8 C6 119.6(6) . . ?
C9 C8 C21 119.8(6) . . ?
C21 C8 C6 120.6(6) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C21 120.0(6) . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 C21 118.5(6) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.5(6) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 122.2(6) . . ?
C13 C14 C19 119.4(6) . . ?
C15 C14 C19 118.4(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 C22 118.1(6) . . ?
C19 C18 C22 121.9(5) . . ?
C18 C19 C14 118.5(6) . . ?
C20 C19 C14 117.2(6) . . ?
C20 C19 C18 124.3(5) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 C19 123.3(5) . . ?
C21 C20 H20 118.4 . . ?
C12 C21 C8 117.7(6) . . ?
C20 C21 C8 123.2(5) . . ?
C20 C21 C12 119.0(5) . . ?
C01F C021 H02A 109.5 . . ?
C01F C021 H02B 109.5 . . ?
C01F C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C23 C22 C18 119.5(5) . . ?
C23 C22 C27 118.5(6) . . ?
C27 C22 C18 121.9(6) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(6) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 S1 116.4(5) . . ?
C23 C24 C25 118.8(6) . . ?
C25 C24 S1 124.9(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(6) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 Fe2 127.4(6) . . ?
O2 C29 C30 122.8(6) . . ?
C30 C29 Fe2 109.7(4) . . ?
Fe1 C30 H30 110.6 . . ?
C29 C30 Fe1 104.7(4) . . ?
C29 C30 H30 110.6 . . ?
C29 C30 C31 111.8(6) . . ?
C31 C30 Fe1 108.5(4) . . ?
C31 C30 H30 110.6 . . ?
N2 C31 C30 115.2(6) . . ?
N2 C31 C32 120.3(6) . . ?
C32 C31 C30 124.5(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C36 122.7(6) . . ?
C35 C34 C33 117.3(6) . . ?
C35 C34 C36 119.9(6) . . ?
N2 C35 C34 124.1(6) . . ?
N2 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
C37 C36 C34 121.3(6) . . ?
C37 C36 C49 118.9(6) . . ?
C49 C36 C34 119.8(6) . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.2(7) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(7) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(6) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C49 118.7(6) . . ?
C41 C40 C39 123.4(6) . . ?
C41 C40 C49 117.9(6) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 C40 123.3(6) . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 123.1(6) . . ?
C41 C42 C47 118.8(6) . . ?
C47 C42 C43 118.2(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(7) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(7) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C47 119.0(6) . . ?
C45 C46 C50 122(7) . . ?
C45 C46 C50A 120(5) . . ?
C47 C46 C50 118(7) . . ?
C47 C46 C50A 121(5) . . ?
C42 C47 C46 119.4(6) . . ?
C48 C47 C42 118.2(6) . . ?
C48 C47 C46 122.4(5) . . ?
C47 C48 H48 118.3 . . ?
C49 C48 C47 123.4(5) . . ?
C49 C48 H48 118.3 . . ?
C40 C49 C36 118.8(6) . . ?
C48 C49 C36 122.7(5) . . ?
C48 C49 C40 118.5(6) . . ?
C51 C50 C46 120(3) . . ?
C55 C50 C46 121.5(17) . . ?
C55 C50 C51 117(4) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.3(16) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 S2 119.3(13) . . ?
C51 C52 C53 118.6(14) . . ?
C53 C52 S2 122.1(12) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(14) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(16) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 121.0(16) . . ?
C50 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C52A S2A C69 97.4(8) . . ?
O3 C57 Fe1 174.0(6) . . ?
O4 C58 Fe1 175.9(7) . . ?
O5 C59 Fe2 176.0(7) . . ?
O6 C60 Fe2 177.0(7) . . ?
N4 C61 C62 175.8(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
S2 C56 H56A 109.5 . . ?
S2 C56 H56B 109.5 . . ?
S2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C63 C64 177.9(10) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
N6 C65 C66 178(2) . . ?
S2A C69 H69A 109.5 . . ?
S2A C69 H69B 109.5 . . ?
S2A C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C51A C50A C46 119(2) . . ?
C55A C50A C46 120.4(13) . . ?
C55A C50A C51A 121(2) . . ?
C50A C51A H51A 120.9 . . ?
C52A C51A C50A 118.3(12) . . ?
C52A C51A H51A 120.9 . . ?
C51A C52A S2A 119.1(11) . . ?
C51A C52A C53A 119.7(12) . . ?
C53A C52A S2A 121.2(9) . . ?
C52A C53A H53A 119.1 . . ?
C54A C53A C52A 121.7(11) . . ?
C54A C53A H53A 119.1 . . ?
C53A C54A H54A 120.4 . . ?
C53A C54A C55A 119.2(13) . . ?
C55A C54A H54A 120.4 . . ?
C50A C55A C54A 120.5(16) . . ?
C50A C55A H55A 119.7 . . ?
C54A C55A H55A 119.7 . . ?
N69 C67 C68 172(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C3 C2 -3.6(6) . . . . ?
Fe1 N1 C3 C4 177.0(4) . . . . ?
Fe1 N1 C7 C6 -177.5(4) . . . . ?
Fe1 C1 C2 Fe2 88.4(4) . . . . ?
Fe1 C1 C2 C3 -29.4(6) . . . . ?
Fe1 C30 C31 N2 -94.9(5) . . . . ?
Fe1 C30 C31 C32 86.7(6) . . . . ?
Fe2 N2 C31 C30 -1.1(6) . . . . ?
Fe2 N2 C31 C32 177.5(4) . . . . ?
Fe2 N2 C35 C34 -177.0(4) . . . . ?
Fe2 C2 C3 N1 -93.3(5) . . . . ?
Fe2 C2 C3 C4 86.0(7) . . . . ?
Fe2 C29 C30 Fe1 88.0(4) . . . . ?
Fe2 C29 C30 C31 -29.2(6) . . . . ?
S1 C24 C25 C26 -178.8(5) . . . . ?
S2 C52 C53 C54 177(2) . . . . ?
O1 C1 C2 Fe2 -90.7(6) . . . . ?
O1 C1 C2 C3 151.5(6) . . . . ?
O2 C29 C30 Fe1 -90.6(7) . . . . ?
O2 C29 C30 C31 152.1(6) . . . . ?
N2 C31 C32 C33 -0.2(9) . . . . ?
N1 C3 C4 C5 1.3(9) . . . . ?
C1 C2 C3 N1 21.7(7) . . . . ?
C1 C2 C3 C4 -159.0(6) . . . . ?
C2 C3 C4 C5 -178.0(6) . . . . ?
C3 N1 C7 C6 0.3(8) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C4 C5 C6 C8 179.9(5) . . . . ?
C5 C6 C7 N1 0.3(8) . . . . ?
C5 C6 C8 C9 -127.5(7) . . . . ?
C5 C6 C8 C21 50.4(8) . . . . ?
C6 C8 C9 C10 177.3(6) . . . . ?
C6 C8 C21 C12 -175.4(5) . . . . ?
C6 C8 C21 C20 6.2(9) . . . . ?
C7 N1 C3 C2 178.3(5) . . . . ?
C7 N1 C3 C4 -1.1(8) . . . . ?
C7 C6 C8 C9 52.5(8) . . . . ?
C7 C6 C8 C21 -129.7(6) . . . . ?
C8 C6 C7 N1 -179.7(5) . . . . ?
C8 C9 C10 C11 -2.0(11) . . . . ?
C9 C8 C21 C12 2.5(9) . . . . ?
C9 C8 C21 C20 -176.0(6) . . . . ?
C9 C10 C11 C12 2.5(11) . . . . ?
C10 C11 C12 C13 177.7(7) . . . . ?
C10 C11 C12 C21 -0.5(10) . . . . ?
C11 C12 C13 C14 -177.6(6) . . . . ?
C11 C12 C21 C8 -2.0(9) . . . . ?
C11 C12 C21 C20 176.5(6) . . . . ?
C12 C13 C14 C15 -179.6(6) . . . . ?
C12 C13 C14 C19 -1.1(9) . . . . ?
C13 C12 C21 C8 179.8(5) . . . . ?
C13 C12 C21 C20 -1.7(9) . . . . ?
C13 C14 C15 C16 -179.4(6) . . . . ?
C13 C14 C19 C18 -178.8(6) . . . . ?
C13 C14 C19 C20 2.6(8) . . . . ?
C14 C15 C16 C17 -2.8(10) . . . . ?
C14 C19 C20 C21 -3.9(9) . . . . ?
C15 C14 C19 C18 -0.3(8) . . . . ?
C15 C14 C19 C20 -178.8(5) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C16 C17 C18 C22 -178.4(6) . . . . ?
C17 C18 C19 C14 -0.8(9) . . . . ?
C17 C18 C19 C20 177.6(6) . . . . ?
C17 C18 C22 C23 -52.6(9) . . . . ?
C17 C18 C22 C27 124.3(7) . . . . ?
C18 C19 C20 C21 177.7(6) . . . . ?
C18 C22 C23 C24 179.3(6) . . . . ?
C18 C22 C27 C26 -178.7(6) . . . . ?
C19 C14 C15 C16 2.1(9) . . . . ?
C19 C18 C22 C23 128.8(7) . . . . ?
C19 C18 C22 C27 -54.3(9) . . . . ?
C19 C20 C21 C8 -178.1(6) . . . . ?
C19 C20 C21 C12 3.4(9) . . . . ?
C21 C8 C9 C10 -0.5(10) . . . . ?
C21 C12 C13 C14 0.6(9) . . . . ?
C22 C18 C19 C14 177.7(5) . . . . ?
C22 C18 C19 C20 -3.8(9) . . . . ?
C22 C23 C24 S1 177.5(5) . . . . ?
C22 C23 C24 C25 -1.4(10) . . . . ?
C23 C22 C27 C26 -1.8(10) . . . . ?
C23 C24 C25 C26 0.0(10) . . . . ?
C24 C25 C26 C27 0.5(11) . . . . ?
C25 C26 C27 C22 0.4(11) . . . . ?
C27 C22 C23 C24 2.3(10) . . . . ?
C28 S1 C24 C23 -179.8(5) . . . . ?
C28 S1 C24 C25 -0.9(7) . . . . ?
C29 C30 C31 N2 20.1(7) . . . . ?
C29 C30 C31 C32 -158.4(6) . . . . ?
C30 C31 C32 C33 178.2(6) . . . . ?
C31 N2 C35 C34 -0.1(9) . . . . ?
C31 C32 C33 C34 0.2(9) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C32 C33 C34 C36 -177.3(6) . . . . ?
C33 C34 C35 N2 0.2(9) . . . . ?
C33 C34 C36 C37 -127.2(7) . . . . ?
C33 C34 C36 C49 53.8(9) . . . . ?
C34 C36 C37 C38 -179.4(6) . . . . ?
C34 C36 C49 C40 -178.8(6) . . . . ?
C34 C36 C49 C48 3.8(10) . . . . ?
C35 N2 C31 C30 -178.4(5) . . . . ?
C35 N2 C31 C32 0.2(8) . . . . ?
C35 C34 C36 C37 55.7(9) . . . . ?
C35 C34 C36 C49 -123.3(7) . . . . ?
C36 C34 C35 N2 177.4(5) . . . . ?
C36 C37 C38 C39 -0.9(11) . . . . ?
C37 C36 C49 C40 2.2(10) . . . . ?
C37 C36 C49 C48 -175.3(7) . . . . ?
C37 C38 C39 C40 0.4(11) . . . . ?
C38 C39 C40 C41 179.0(7) . . . . ?
C38 C39 C40 C49 1.4(11) . . . . ?
C39 C40 C41 C42 -176.9(7) . . . . ?
C39 C40 C49 C36 -2.6(9) . . . . ?
C39 C40 C49 C48 174.9(6) . . . . ?
C40 C41 C42 C43 -179.8(7) . . . . ?
C40 C41 C42 C47 0.8(11) . . . . ?
C41 C40 C49 C36 179.7(6) . . . . ?
C41 C40 C49 C48 -2.8(9) . . . . ?
C41 C42 C43 C44 -178.4(7) . . . . ?
C41 C42 C47 C46 179.3(6) . . . . ?
C41 C42 C47 C48 0.0(9) . . . . ?
C42 C43 C44 C45 -1.0(11) . . . . ?
C42 C47 C48 C49 -2.4(10) . . . . ?
C43 C42 C47 C46 -0.1(9) . . . . ?
C43 C42 C47 C48 -179.4(6) . . . . ?
C43 C44 C45 C46 -0.1(11) . . . . ?
C44 C45 C46 C47 1.0(10) . . . . ?
C44 C45 C46 C50 -175(5) . . . . ?
C44 C45 C46 C50A 178(4) . . . . ?
C45 C46 C47 C42 -0.9(10) . . . . ?
C45 C46 C47 C48 178.4(6) . . . . ?
C45 C46 C50 C51 -49(17) . . . . ?
C45 C46 C50 C55 115(13) . . . . ?
C45 C46 C50A C51A -70(12) . . . . ?
C45 C46 C50A C55A 118(9) . . . . ?
C46 C47 C48 C49 178.3(6) . . . . ?
C46 C50 C51 C52 179(9) . . . . ?
C46 C50 C55 C54 -176(10) . . . . ?
C46 C50A C51A C52A -174(7) . . . . ?
C46 C50A C55A C54A 174(7) . . . . ?
C47 C42 C43 C44 1.1(10) . . . . ?
C47 C46 C50 C51 134(12) . . . . ?
C47 C46 C50 C55 -62(18) . . . . ?
C47 C46 C50A C51A 106(9) . . . . ?
C47 C46 C50A C55A -66(13) . . . . ?
C47 C48 C49 C36 -178.8(6) . . . . ?
C47 C48 C49 C40 3.8(10) . . . . ?
C49 C36 C37 C38 -0.4(11) . . . . ?
C49 C40 C41 C42 0.7(11) . . . . ?
C50 C46 C47 C42 176(5) . . . . ?
C50 C46 C47 C48 -5(5) . . . . ?
C50 C51 C52 S2 174(10) . . . . ?
C50 C51 C52 C53 -7(10) . . . . ?
C51 C50 C55 C54 -12(20) . . . . ?
C51 C52 C53 C54 -2(4) . . . . ?
C52 C53 C54 C55 4(4) . . . . ?
C53 C54 C55 C50 4(12) . . . . ?
C55 C50 C51 C52 14(19) . . . . ?
S2A C52A C53A C54A 178.9(16) . . . . ?
C56 S2 C52 C51 -166.5(19) . . . . ?
C56 S2 C52 C53 15(2) . . . . ?
C69 S2A C52A C51A -98.9(15) . . . . ?
C69 S2A C52A C53A 82.7(16) . . . . ?
C50A C46 C47 C42 -177(3) . . . . ?
C50A C46 C47 C48 2(3) . . . . ?
C50A C51A C52A S2A -178(7) . . . . ?
C50A C51A C52A C53A 1(7) . . . . ?
C51A C50A C55A C54A 3(15) . . . . ?
C51A C52A C53A C54A 1(3) . . . . ?
C52A C53A C54A C55A 0(3) . . . . ?
C53A C54A C55A C50A -2(9) . . . . ?
C55A C50A C51A C52A -3(14) . . . . ?

_olex2_date_sample_data_collection 2019-08-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.220
_oxdiff_exptl_absorpt_empirical_full_min 0.582
