# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
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data_c2221_a
_database_code_depnum_ccdc_archive 'CCDC 2292369'
loop_
_audit_author_name
_audit_author_address
'Brian Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-10-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_c2221_a             
;
PROBLEM: Atom C8              has ADP max/min Ratio .....        5.2 prolat
RESPONSE: Atom C8, the anthracenyl carbon bonded to ferrocene, was originally non-positive definite. Adding restraints was insufficient, so an ISOR (0.01) constraint was applied to that atom to arrive at an appropriate structural refinement.
;
_vrf_PLAT090_c2221_a             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.89 Note
RESPONSE: The structure has whole molecule disorder for one of the two formula units in the asymmetric unit, resulting in a large number of refinement parameters.  This and a limiting resolution of 0.87 Angstroms, led to the poor data to parameter ratio.
;
# Added during the CSD deposition process: Friday 01 September 2023 06:44 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
2,2'-(Sulfinylbis(anthracene-10,9-diyl))diferrocene
_chemical_name_common            Ferrocenyl
_chemical_melting_point          Unknown
_chemical_formula_moiety         'C48 H34 Fe2 O S'
_chemical_formula_sum            'C48 H34 Fe2 O S'
_chemical_formula_weight         770.51

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'
Fe Fe 0.3463 0.8444 '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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   10.591(6)
_cell_length_b                   42.48(3)
_cell_length_c                   15.387(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6923(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.14

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18005
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.959
_diffrn_reflns_theta_max         24.137
_diffrn_reflns_theta_full        24.137
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5531
_reflns_number_gt                4461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+43.0601P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00075(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5531
_refine_ls_number_parameters     632
_refine_ls_number_restraints     1477
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1778
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      0.982
_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
Fe01 Fe 0.47415(14) 0.68144(4) -0.01411(9) 0.0354(4) Uani 1 1 d . . . . .
Fe00 Fe 0.7693(5) 0.43126(10) -0.2696(3) 0.0745(16) Uani 0.500(4) 1 d . U P A
-1
Fe1 Fe 0.7176(5) 0.43231(10) 0.2590(4) 0.0832(18) Uani 0.500(4) 1 d . U P A -1
C7 C 0.6148(8) 0.7483(2) 0.1231(6) 0.0263(19) Uani 1 1 d . U . . .
C14 C 0.5103(9) 0.8078(2) 0.0798(6) 0.034(2) Uani 1 1 d . U . . .
C6 C 0.6734(8) 0.7196(2) 0.1497(6) 0.030(2) Uani 1 1 d . U . . .
H6 H 0.672939 0.702570 0.111599 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4697(12) 0.8377(3) 0.0491(8) 0.047(3) Uani 1 1 d . U . . .
H13 H 0.459187 0.853791 0.089594 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5211(8) 0.7833(2) 0.0159(6) 0.0283(17) Uani 1 1 d . U . . .
C2 C 0.6129(8) 0.7730(2) 0.1854(6) 0.029(2) Uani 1 1 d . U . . .
C8 C 0.5597(7) 0.7529(2) 0.0398(6) 0.0254(19) Uani 1 1 d . U . . .
C4 C 0.7355(9) 0.7418(3) 0.2848(6) 0.041(2) Uani 1 1 d . U . . .
H4 H 0.779624 0.739790 0.336733 0.049 Uiso 1 1 calc R U . . .
C1 C 0.5447(9) 0.8014(2) 0.1663(6) 0.033(2) Uani 1 1 d . U . . .
C16 C 0.6340(10) 0.7044(3) -0.0534(6) 0.039(2) Uani 1 1 d . U . . .
H16 H 0.714425 0.701322 -0.030733 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4585(14) 0.6981(3) -0.1368(7) 0.054(3) Uani 1 1 d . U . . .
H18 H 0.402007 0.690720 -0.178280 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4927(9) 0.7922(2) -0.0713(6) 0.036(2) Uani 1 1 d . U . . .
H10 H 0.496500 0.776839 -0.114329 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4360(9) 0.7227(3) -0.0770(6) 0.037(2) Uani 1 1 d . U . . .
H19 H 0.361400 0.734113 -0.072651 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7292(10) 0.7161(3) 0.2277(6) 0.042(3) Uani 1 1 d . U . . .
H5 H 0.763390 0.696735 0.243714 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6793(10) 0.7694(3) 0.2661(6) 0.039(2) Uani 1 1 d . U . . .
H3 H 0.683398 0.786006 0.305287 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4254(9) 0.6721(2) 0.1115(5) 0.055(3) Uani 1 1 d G U . B 1
H20 H 0.434892 0.685564 0.158739 0.067 Uiso 1 1 calc R U . B 1
C21 C 0.5167(8) 0.6503(2) 0.0807(7) 0.068(3) Uani 1 1 d G U . B 1
H21 H 0.596587 0.647035 0.104170 0.081 Uiso 1 1 calc R U . B 1
C22 C 0.4648(12) 0.63446(19) 0.0078(7) 0.089(4) Uani 1 1 d G U . B 1
H22 H 0.504607 0.618957 -0.024910 0.107 Uiso 1 1 calc R U . B 1
C23 C 0.3413(11) 0.6464(2) -0.0065(6) 0.086(4) Uani 1 1 d G U . B 1
H23 H 0.286065 0.640133 -0.050117 0.103 Uiso 1 1 calc R U . B 1
C24 C 0.3169(8) 0.6697(2) 0.0577(7) 0.070(4) Uani 1 1 d G U . B 1
H24 H 0.242979 0.681299 0.063384 0.084 Uiso 1 1 calc R U . B 1
C15 C 0.5456(8) 0.7272(2) -0.0239(6) 0.0307(19) Uani 1 1 d . U . . .
C12 C 0.4467(11) 0.8439(3) -0.0307(8) 0.053(3) Uani 1 1 d . U . . .
H12 H 0.420019 0.864030 -0.046003 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4607(11) 0.8215(3) -0.0943(7) 0.049(3) Uani 1 1 d . U . . .
H11 H 0.448087 0.826667 -0.152427 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5802(13) 0.6870(3) -0.1228(8) 0.056(3) Uani 1 1 d . U . . .
H17 H 0.619626 0.670968 -0.153643 0.067 Uiso 1 1 calc R U . . .
O1 O 0.360(2) 0.8416(4) 0.2219(13) 0.084(7) Uani 0.5 1 d . U P . .
C65 C 0.664(2) 0.4355(4) -0.3771(13) 0.078(7) Uani 0.500(4) 1 d G U P A -1
H65 H 0.623529 0.419303 -0.406314 0.094 Uiso 0.500(4) 1 calc R U P A -1
C64 C 0.6133(16) 0.4537(5) -0.3080(13) 0.072(6) Uani 0.500(4) 1 d G U P A -1
H64 H 0.533089 0.451458 -0.284156 0.086 Uiso 0.500(4) 1 calc R U P A -1
C63 C 0.706(2) 0.4759(4) -0.2819(12) 0.069(6) Uani 0.500(4) 1 d G U P A -1
C67 C 0.8145(16) 0.4714(5) -0.3347(13) 0.076(6) Uani 0.500(4) 1 d G U P A -1
H67 H 0.889281 0.482849 -0.331409 0.091 Uiso 0.500(4) 1 calc R U P A -1
C66 C 0.7887(19) 0.4465(5) -0.3936(12) 0.079(7) Uani 0.500(4) 1 d G U P A -1
H66 H 0.843667 0.438703 -0.435518 0.095 Uiso 0.500(4) 1 calc R U P A -1
C70 C 0.770(3) 0.3843(5) -0.2438(18) 0.100(9) Uani 0.500(4) 1 d G U P A -1
H70 H 0.727130 0.369118 -0.276098 0.120 Uiso 0.500(4) 1 calc R U P A -1
C71 C 0.895(3) 0.3951(6) -0.2589(15) 0.099(8) Uani 0.500(4) 1 d G U P A -1
H71 H 0.951675 0.387643 -0.304585 0.119 Uiso 0.500(4) 1 calc R U P A -1
C72 C 0.923(2) 0.4182(6) -0.1952(15) 0.080(7) Uani 0.500(4) 1 d G U P A -1
H72 H 0.998763 0.429172 -0.190055 0.097 Uiso 0.500(4) 1 calc R U P A -1
C68 C 0.816(2) 0.4217(6) -0.1408(13) 0.085(7) Uani 0.500(4) 1 d G U P A -1
H68 H 0.808699 0.435358 -0.093753 0.102 Uiso 0.500(4) 1 calc R U P A -1
C69 C 0.721(2) 0.4008(6) -0.1708(18) 0.092(9) Uani 0.500(4) 1 d G U P A -1
H69 H 0.640821 0.398243 -0.146931 0.110 Uiso 0.500(4) 1 calc R U P A -1
C45 C 0.565(3) 0.4228(6) 0.1903(19) 0.113(9) Uani 0.500(4) 1 d G U P A -1
H45 H 0.489611 0.436207 0.185265 0.136 Uiso 0.500(4) 1 calc R U P A -1
C46 C 0.584(3) 0.3990(7) 0.2537(16) 0.125(9) Uani 0.500(4) 1 d G U P A -1
H46 H 0.526154 0.393343 0.300590 0.150 Uiso 0.500(4) 1 calc R U P A -1
C47 C 0.703(3) 0.3846(5) 0.2363(16) 0.123(10) Uani 0.500(4) 1 d G U P A -1
H47 H 0.738881 0.368232 0.267892 0.148 Uiso 0.500(4) 1 calc R U P A -1
C48 C 0.756(3) 0.3994(6) 0.1622(16) 0.109(10) Uani 0.500(4) 1 d G U P A -1
H48 H 0.833088 0.394533 0.136736 0.131 Uiso 0.500(4) 1 calc R U P A -1
C44 C 0.671(3) 0.4231(6) 0.1338(13) 0.106(9) Uani 0.500(4) 1 d G U P A -1
H44 H 0.682038 0.436365 0.086420 0.127 Uiso 0.500(4) 1 calc R U P A -1
C41 C 0.827(2) 0.4366(5) 0.3677(14) 0.079(8) Uani 0.500(4) 1 d G U P A -1
H41 H 0.865761 0.420464 0.398989 0.095 Uiso 0.500(4) 1 calc R U P A -1
C40 C 0.8820(16) 0.4534(5) 0.2974(14) 0.078(6) Uani 0.500(4) 1 d G U P A -1
H40 H 0.962323 0.450261 0.274515 0.093 Uiso 0.500(4) 1 calc R U P A -1
C39 C 0.792(2) 0.4759(5) 0.2681(12) 0.071(6) Uani 0.500(4) 1 d G U P A -1
C43 C 0.6826(17) 0.4730(5) 0.3204(14) 0.077(6) Uani 0.500(4) 1 d G U P A -1
H43 H 0.609307 0.484920 0.315188 0.092 Uiso 0.500(4) 1 calc R U P A -1
C42 C 0.704(2) 0.4487(5) 0.3819(13) 0.080(7) Uani 0.500(4) 1 d G U P A -1
H42 H 0.647585 0.441884 0.424127 0.097 Uiso 0.500(4) 1 calc R U P A -1
C57 C 0.735(2) 0.5337(3) -0.2448(10) 0.070(7) Uani 0.500(4) 1 d DG U P A -1
C58 C 0.751(2) 0.5405(4) -0.3325(9) 0.076(8) Uani 0.500(4) 1 d G U P A -1
H58 H 0.740257 0.524773 -0.373874 0.092 Uiso 0.500(4) 1 calc R U P A -1
C59 C 0.784(2) 0.5708(5) -0.3584(8) 0.088(10) Uani 0.500(4) 1 d G U P A -1
H59 H 0.794555 0.575314 -0.417073 0.105 Uiso 0.500(4) 1 calc R U P A -1
C60 C 0.800(2) 0.5943(3) -0.2966(12) 0.075(8) Uani 0.500(4) 1 d DG U P A -1
H60 H 0.821865 0.614562 -0.313932 0.090 Uiso 0.500(4) 1 calc R U P A -1
C61 C 0.784(2) 0.5875(3) -0.2089(10) 0.071(7) Uani 0.500(4) 1 d DG U P A -1
H61 H 0.794877 0.603270 -0.167590 0.085 Uiso 0.500(4) 1 calc R U P A -1
C62 C 0.751(2) 0.5573(4) -0.1831(8) 0.068(7) Uani 0.500(4) 1 d DG U P A -1
C49 C 0.719(2) 0.5505(4) -0.0963(9) 0.057(5) Uani 0.500(4) 1 d D U P A -1
C55 C 0.6375(17) 0.4992(4) -0.1332(9) 0.072(6) Uani 0.500(4) 1 d DG U P A -1
C50 C 0.6422(16) 0.5246(3) -0.0763(10) 0.066(6) Uani 0.500(4) 1 d DG U P A -1
C51 C 0.5834(18) 0.5227(4) 0.0042(10) 0.074(7) Uani 0.500(4) 1 d DG U P A -1
H51 H 0.586624 0.539706 0.042270 0.089 Uiso 0.500(4) 1 calc R U P A -1
C52 C 0.5198(18) 0.4954(4) 0.0280(9) 0.083(8) Uani 0.500(4) 1 d DG U P A -1
H52 H 0.480475 0.494142 0.081906 0.100 Uiso 0.500(4) 1 calc R U P A -1
C53 C 0.5150(16) 0.4700(4) -0.0289(11) 0.074(6) Uani 0.500(4) 1 d DG U P A -1
H53 H 0.472487 0.451742 -0.012963 0.088 Uiso 0.500(4) 1 calc R U P A -1
C54 C 0.5739(17) 0.4719(3) -0.1094(10) 0.074(7) Uani 0.500(4) 1 d DG U P A -1
H54 H 0.570649 0.454906 -0.147469 0.089 Uiso 0.500(4) 1 calc R U P A -1
C56 C 0.691(3) 0.5021(7) -0.2157(12) 0.075(6) Uani 0.500(4) 1 d D U P A -1
C32 C 0.816(2) 0.5025(7) 0.2019(19) 0.067(5) Uani 0.500(4) 1 d . U P A -1
C33 C 0.8697(18) 0.4978(5) 0.1172(10) 0.075(6) Uani 0.500(4) 1 d G U P A -1
C34 C 0.923(2) 0.4687(4) 0.0988(11) 0.084(9) Uani 0.500(4) 1 d G U P A -1
H34 H 0.917595 0.452436 0.139163 0.101 Uiso 0.500(4) 1 calc R U P A -1
C35 C 0.984(2) 0.4638(4) 0.0201(12) 0.099(10) Uani 0.500(4) 1 d G U P A -1
H35 H 1.020034 0.444289 0.007802 0.118 Uiso 0.500(4) 1 calc R U P A -1
C36 C 0.992(2) 0.4881(4) -0.0403(10) 0.087(9) Uani 0.500(4) 1 d G U P A -1
H36 H 1.033471 0.484794 -0.092908 0.104 Uiso 0.500(4) 1 calc R U P A -1
C37 C 0.9391(19) 0.5172(4) -0.0219(11) 0.071(7) Uani 0.500(4) 1 d G U P A -1
H37 H 0.944469 0.533445 -0.062258 0.085 Uiso 0.500(4) 1 calc R U P A -1
C38 C 0.8777(17) 0.5221(3) 0.0568(12) 0.065(6) Uani 0.500(4) 1 d G U P A -1
C25 C 0.817(3) 0.5505(6) 0.0726(18) 0.065(6) Uani 0.500(4) 1 d . U P A -1
C26 C 0.770(2) 0.5572(4) 0.1590(9) 0.063(6) Uani 0.500(4) 1 d G U P A -1
C27 C 0.732(2) 0.5877(4) 0.1790(12) 0.071(8) Uani 0.500(4) 1 d G U P A -1
H27 H 0.727022 0.602778 0.135374 0.085 Uiso 0.500(4) 1 calc R U P A -1
C28 C 0.701(2) 0.5955(3) 0.2640(13) 0.073(8) Uani 0.500(4) 1 d G U P A -1
H28 H 0.675815 0.615938 0.277398 0.088 Uiso 0.500(4) 1 calc R U P A -1
C29 C 0.708(2) 0.5729(4) 0.3292(10) 0.074(8) Uani 0.500(4) 1 d G U P A -1
H29 H 0.687794 0.578218 0.386117 0.089 Uiso 0.500(4) 1 calc R U P A -1
C30 C 0.746(2) 0.5425(4) 0.3092(10) 0.065(7) Uani 0.500(4) 1 d G U P A -1
H30 H 0.750980 0.527337 0.352813 0.078 Uiso 0.500(4) 1 calc R U P A -1
C31 C 0.7769(19) 0.5346(3) 0.2241(11) 0.062(6) Uani 0.500(4) 1 d G U P A -1
S2 S 0.7811(7) 0.57804(16) -0.0133(5) 0.0667(18) Uani 0.5 1 d . U P A -1
O3 O 0.906(3) 0.5893(6) -0.0427(19) 0.061(8) Uani 0.310(16) 1 d . U P A -1
O2 O 0.674(5) 0.5984(12) -0.001(3) 0.084(15) Uani 0.190(16) 1 d . U P A -1
S1 S 0.5220(13) 0.82810(11) 0.2521(16) 0.038(3) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C21 2.020(8) . ?
Fe01 C18 2.024(11) . ?
Fe01 C22 2.027(9) . ?
Fe01 C17 2.029(12) . ?
Fe01 C20 2.040(9) . ?
Fe01 C19 2.041(11) . ?
Fe01 C16 2.045(11) . ?
Fe01 C23 2.051(9) . ?
Fe01 C24 2.059(9) . ?
Fe01 C15 2.092(9) . ?
Fe00 C64 2.00(2) . ?
Fe00 C65 2.00(2) . ?
Fe00 C63 2.02(2) . ?
Fe00 C66 2.02(2) . ?
Fe00 C70 2.03(2) . ?
Fe00 C67 2.04(2) . ?
Fe00 C71 2.04(2) . ?
Fe00 C69 2.06(2) . ?
Fe00 C72 2.07(2) . ?
Fe00 C68 2.08(2) . ?
Fe1 C45 1.98(3) . ?
Fe1 C46 2.00(3) . ?
Fe1 C43 2.00(2) . ?
Fe1 C42 2.02(2) . ?
Fe1 C39 2.02(2) . ?
Fe1 C44 2.03(2) . ?
Fe1 C41 2.05(2) . ?
Fe1 C40 2.05(2) . ?
Fe1 C47 2.06(2) . ?
Fe1 C48 2.08(2) . ?
C7 C2 1.422(13) . ?
C7 C8 1.423(12) . ?
C7 C6 1.428(13) . ?
C14 C1 1.406(13) . ?
C14 C13 1.422(13) . ?
C14 C9 1.439(13) . ?
C6 C5 1.346(13) . ?
C6 H6 0.9300 . ?
C13 C12 1.280(15) . ?
C13 H13 0.9300 . ?
C9 C8 1.405(13) . ?
C9 C10 1.426(13) . ?
C2 C3 1.435(13) . ?
C2 C1 1.438(13) . ?
C8 C15 1.473(14) . ?
C4 C3 1.343(15) . ?
C4 C5 1.405(15) . ?
C4 H4 0.9300 . ?
C1 S1 1.76(2) . ?
C1 S1 1.83(2) 3_655 ?
C16 C17 1.416(16) . ?
C16 C15 1.422(13) . ?
C16 H16 0.9300 . ?
C18 C17 1.389(17) . ?
C18 C19 1.411(15) . ?
C18 H18 0.9300 . ?
C10 C11 1.340(14) . ?
C10 H10 0.9300 . ?
C19 C15 1.432(12) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C20 C24 1.4200 . ?
C20 C21 1.4200 . ?
C20 H20 0.9300 . ?
C21 C22 1.4200 . ?
C21 H21 0.9300 . ?
C22 C23 1.4200 . ?
C22 H22 0.9300 . ?
C23 C24 1.4200 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C12 C11 1.372(17) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
O1 S1 1.43(2) 3_655 ?
O1 S1 1.87(2) . ?
C65 C64 1.4200 . ?
C65 C66 1.4200 . ?
C65 H65 0.9300 . ?
C64 C63 1.4200 . ?
C64 H64 0.9300 . ?
C63 C67 1.4200 . ?
C63 C56 1.52(3) . ?
C67 C66 1.4200 . ?
C67 H67 0.9300 . ?
C66 H66 0.9300 . ?
C70 C71 1.4200 . ?
C70 C69 1.4200 . ?
C70 H70 0.9300 . ?
C71 C72 1.4200 . ?
C71 H71 0.9800 . ?
C72 C68 1.4200 . ?
C72 H72 0.9300 . ?
C68 C69 1.4200 . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C45 C44 1.4200 . ?
C45 C46 1.4200 . ?
C45 H45 0.9800 . ?
C46 C47 1.4200 . ?
C46 H46 0.9800 . ?
C47 C48 1.4200 . ?
C47 H47 0.9300 . ?
C48 C44 1.4200 . ?
C48 H48 0.9300 . ?
C44 H44 0.9300 . ?
C41 C42 1.4200 . ?
C41 C40 1.4200 . ?
C41 H41 0.9300 . ?
C40 C39 1.4200 . ?
C40 H40 0.9300 . ?
C39 C43 1.4200 . ?
C39 C32 1.54(4) . ?
C43 C42 1.4200 . ?
C43 H43 0.9300 . ?
C42 H42 0.9300 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C57 C56 1.49(3) . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C49 1.408(10) . ?
C49 C50 1.402(10) . ?
C49 S2 1.853(17) . ?
C55 C50 1.3900 . ?
C55 C54 1.3900 . ?
C55 C56 1.396(11) . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C32 C33 1.44(3) . ?
C32 C31 1.46(3) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C25 1.39(3) . ?
C25 C26 1.45(3) . ?
C25 S2 1.80(3) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
S2 O2 1.44(4) . ?
S2 O3 1.48(3) . ?
S1 S1 0.47(2) 3_655 ?

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
C21 Fe01 C18 157.2(5) . . ?
C21 Fe01 C22 41.09(15) . . ?
C18 Fe01 C22 119.8(5) . . ?
C21 Fe01 C17 123.3(5) . . ?
C18 Fe01 C17 40.1(5) . . ?
C22 Fe01 C17 106.2(4) . . ?
C21 Fe01 C20 40.94(15) . . ?
C18 Fe01 C20 158.7(5) . . ?
C22 Fe01 C20 68.80(19) . . ?
C17 Fe01 C20 160.8(5) . . ?
C21 Fe01 C19 161.5(4) . . ?
C18 Fe01 C19 40.6(4) . . ?
C22 Fe01 C19 156.1(5) . . ?
C17 Fe01 C19 67.6(5) . . ?
C20 Fe01 C19 124.5(4) . . ?
C21 Fe01 C16 109.9(4) . . ?
C18 Fe01 C16 67.9(5) . . ?
C22 Fe01 C16 124.0(5) . . ?
C17 Fe01 C16 40.7(5) . . ?
C20 Fe01 C16 125.6(4) . . ?
C19 Fe01 C16 67.3(4) . . ?
C21 Fe01 C23 68.7(2) . . ?
C18 Fe01 C23 104.6(5) . . ?
C22 Fe01 C23 40.75(16) . . ?
C17 Fe01 C23 120.8(5) . . ?
C20 Fe01 C23 68.3(2) . . ?
C19 Fe01 C23 120.9(4) . . ?
C16 Fe01 C23 158.5(5) . . ?
C21 Fe01 C24 68.5(2) . . ?
C18 Fe01 C24 121.3(5) . . ?
C22 Fe01 C24 68.4(2) . . ?
C17 Fe01 C24 156.7(5) . . ?
C20 Fe01 C24 40.53(16) . . ?
C19 Fe01 C24 107.6(4) . . ?
C16 Fe01 C24 160.7(4) . . ?
C23 Fe01 C24 40.42(17) . . ?
C21 Fe01 C15 125.4(4) . . ?
C18 Fe01 C15 68.7(4) . . ?
C22 Fe01 C15 160.9(5) . . ?
C17 Fe01 C15 68.4(4) . . ?
C20 Fe01 C15 109.9(4) . . ?
C19 Fe01 C15 40.5(3) . . ?
C16 Fe01 C15 40.2(4) . . ?
C23 Fe01 C15 157.9(4) . . ?
C24 Fe01 C15 123.8(4) . . ?
C64 Fe00 C65 41.6(4) . . ?
C64 Fe00 C63 41.4(4) . . ?
C65 Fe00 C63 69.7(5) . . ?
C64 Fe00 C66 69.7(5) . . ?
C65 Fe00 C66 41.3(4) . . ?
C63 Fe00 C66 69.2(5) . . ?
C64 Fe00 C70 121.8(9) . . ?
C65 Fe00 C70 104.5(9) . . ?
C63 Fe00 C70 160.0(11) . . ?
C66 Fe00 C70 119.8(10) . . ?
C64 Fe00 C67 69.4(5) . . ?
C65 Fe00 C67 69.4(5) . . ?
C63 Fe00 C67 41.0(4) . . ?
C66 Fe00 C67 40.9(4) . . ?
C70 Fe00 C67 156.6(11) . . ?
C64 Fe00 C71 157.4(10) . . ?
C65 Fe00 C71 119.8(9) . . ?
C63 Fe00 C71 158.7(10) . . ?
C66 Fe00 C71 104.5(9) . . ?
C70 Fe00 C71 40.8(4) . . ?
C67 Fe00 C71 121.2(10) . . ?
C64 Fe00 C69 108.2(8) . . ?
C65 Fe00 C69 121.9(9) . . ?
C63 Fe00 C69 125.2(10) . . ?
C66 Fe00 C69 157.0(10) . . ?
C70 Fe00 C69 40.6(4) . . ?
C67 Fe00 C69 161.4(11) . . ?
C71 Fe00 C69 68.2(5) . . ?
C64 Fe00 C72 160.7(9) . . ?
C65 Fe00 C72 156.9(10) . . ?
C63 Fe00 C72 124.4(9) . . ?
C66 Fe00 C72 121.8(9) . . ?
C70 Fe00 C72 68.2(5) . . ?
C67 Fe00 C72 108.2(8) . . ?
C71 Fe00 C72 40.5(4) . . ?
C69 Fe00 C72 67.6(5) . . ?
C64 Fe00 C68 124.7(9) . . ?
C65 Fe00 C68 159.3(10) . . ?
C63 Fe00 C68 110.5(8) . . ?
C66 Fe00 C68 159.2(10) . . ?
C70 Fe00 C68 67.9(5) . . ?
C67 Fe00 C68 125.2(9) . . ?
C71 Fe00 C68 67.8(5) . . ?
C69 Fe00 C68 40.1(4) . . ?
C72 Fe00 C68 40.0(4) . . ?
C45 Fe1 C46 41.9(5) . . ?
C45 Fe1 C43 106.1(9) . . ?
C46 Fe1 C43 120.0(11) . . ?
C45 Fe1 C42 120.9(11) . . ?
C46 Fe1 C42 103.5(10) . . ?
C43 Fe1 C42 41.3(4) . . ?
C45 Fe1 C39 123.1(10) . . ?
C46 Fe1 C39 158.2(12) . . ?
C43 Fe1 C39 41.3(4) . . ?
C42 Fe1 C39 69.3(5) . . ?
C45 Fe1 C44 41.5(4) . . ?
C46 Fe1 C44 69.6(6) . . ?
C43 Fe1 C44 124.7(10) . . ?
C42 Fe1 C44 159.9(12) . . ?
C39 Fe1 C44 109.9(9) . . ?
C45 Fe1 C41 157.2(12) . . ?
C46 Fe1 C41 119.9(11) . . ?
C43 Fe1 C41 69.1(5) . . ?
C42 Fe1 C41 40.9(4) . . ?
C39 Fe1 C41 68.8(5) . . ?
C44 Fe1 C41 159.0(12) . . ?
C45 Fe1 C40 160.4(12) . . ?
C46 Fe1 C40 157.3(12) . . ?
C43 Fe1 C40 69.1(5) . . ?
C42 Fe1 C40 68.8(5) . . ?
C39 Fe1 C40 40.9(4) . . ?
C44 Fe1 C40 124.6(11) . . ?
C41 Fe1 C40 40.6(4) . . ?
C45 Fe1 C47 69.3(6) . . ?
C46 Fe1 C47 40.9(4) . . ?
C43 Fe1 C47 155.9(12) . . ?
C42 Fe1 C47 119.4(10) . . ?
C39 Fe1 C47 160.5(12) . . ?
C44 Fe1 C47 68.3(5) . . ?
C41 Fe1 C47 105.6(9) . . ?
C40 Fe1 C47 123.0(11) . . ?
C45 Fe1 C48 68.9(5) . . ?
C46 Fe1 C48 68.5(5) . . ?
C43 Fe1 C48 162.1(11) . . ?
C42 Fe1 C48 156.1(11) . . ?
C39 Fe1 C48 126.0(10) . . ?
C44 Fe1 C48 40.4(4) . . ?
C41 Fe1 C48 122.2(10) . . ?
C40 Fe1 C48 109.6(10) . . ?
C47 Fe1 C48 40.0(4) . . ?
C2 C7 C8 120.1(8) . . ?
C2 C7 C6 116.3(8) . . ?
C8 C7 C6 123.6(9) . . ?
C1 C14 C13 124.5(10) . . ?
C1 C14 C9 119.0(8) . . ?
C13 C14 C9 116.4(9) . . ?
C5 C6 C7 122.7(10) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C12 C13 C14 124.0(12) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C8 C9 C10 123.5(9) . . ?
C8 C9 C14 120.8(8) . . ?
C10 C9 C14 115.8(8) . . ?
C7 C2 C3 119.9(9) . . ?
C7 C2 C1 119.3(8) . . ?
C3 C2 C1 120.9(9) . . ?
C9 C8 C7 118.8(9) . . ?
C9 C8 C15 118.5(8) . . ?
C7 C8 C15 122.7(9) . . ?
C3 C4 C5 121.6(9) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C14 C1 C2 119.2(9) . . ?
C14 C1 S1 123.4(9) . . ?
C2 C1 S1 117.2(8) . . ?
C14 C1 S1 115.3(9) . 3_655 ?
C2 C1 S1 124.9(9) . 3_655 ?
S1 C1 S1 14.8(8) . 3_655 ?
C17 C16 C15 109.3(10) . . ?
C17 C16 Fe01 69.0(7) . . ?
C15 C16 Fe01 71.7(6) . . ?
C17 C16 H16 125.3 . . ?
C15 C16 H16 125.3 . . ?
Fe01 C16 H16 125.5 . . ?
C17 C18 C19 107.9(10) . . ?
C17 C18 Fe01 70.1(7) . . ?
C19 C18 Fe01 70.4(6) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe01 C18 H18 125.0 . . ?
C11 C10 C9 123.3(10) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C18 C19 C15 109.5(10) . . ?
C18 C19 Fe01 69.0(6) . . ?
C15 C19 Fe01 71.6(6) . . ?
C18 C19 H19 125.2 . . ?
C15 C19 H19 125.2 . . ?
Fe01 C19 H19 125.7 . . ?
C6 C5 C4 119.4(10) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C3 C2 119.7(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C24 C20 C21 108.0 . . ?
C24 C20 Fe01 70.5(4) . . ?
C21 C20 Fe01 68.8(3) . . ?
C24 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe01 C20 H20 126.4 . . ?
C22 C21 C20 108.0 . . ?
C22 C21 Fe01 69.7(3) . . ?
C20 C21 Fe01 70.3(3) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Fe01 C21 H21 125.6 . . ?
C21 C22 C23 108.0 . . ?
C21 C22 Fe01 69.2(3) . . ?
C23 C22 Fe01 70.5(4) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Fe01 C22 H22 125.8 . . ?
C22 C23 C24 108.0 . . ?
C22 C23 Fe01 68.7(3) . . ?
C24 C23 Fe01 70.1(3) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Fe01 C23 H23 126.8 . . ?
C20 C24 C23 108.0 . . ?
C20 C24 Fe01 69.0(3) . . ?
C23 C24 Fe01 69.5(3) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Fe01 C24 H24 127.1 . . ?
C16 C15 C19 105.1(9) . . ?
C16 C15 C8 130.6(8) . . ?
C19 C15 C8 124.1(8) . . ?
C16 C15 Fe01 68.1(6) . . ?
C19 C15 Fe01 67.8(6) . . ?
C8 C15 Fe01 132.5(7) . . ?
C13 C12 C11 121.5(11) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C10 C11 C12 118.9(10) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C18 C17 C16 108.2(11) . . ?
C18 C17 Fe01 69.8(7) . . ?
C16 C17 Fe01 70.3(6) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Fe01 C17 H17 125.7 . . ?
S1 O1 S1 6.2(8) 3_655 . ?
C64 C65 C66 108.0 . . ?
C64 C65 Fe00 69.1(8) . . ?
C66 C65 Fe00 70.3(8) . . ?
C64 C65 H65 126.0 . . ?
C66 C65 H65 126.0 . . ?
Fe00 C65 H65 126.2 . . ?
C65 C64 C63 108.0 . . ?
C65 C64 Fe00 69.3(8) . . ?
C63 C64 Fe00 70.1(8) . . ?
C65 C64 H64 126.0 . . ?
C63 C64 H64 126.0 . . ?
Fe00 C64 H64 126.1 . . ?
C67 C63 C64 108.0 . . ?
C67 C63 C56 124.5(16) . . ?
C64 C63 C56 127.2(16) . . ?
C67 C63 Fe00 70.1(8) . . ?
C64 C63 Fe00 68.5(8) . . ?
C56 C63 Fe00 131.4(17) . . ?
C63 C67 C66 108.0 . . ?
C63 C67 Fe00 68.9(8) . . ?
C66 C67 Fe00 69.1(8) . . ?
C63 C67 H67 126.0 . . ?
C66 C67 H67 126.0 . . ?
Fe00 C67 H67 127.6 . . ?
C65 C66 C67 108.0 . . ?
C65 C66 Fe00 68.4(8) . . ?
C67 C66 Fe00 70.0(8) . . ?
C65 C66 H66 126.0 . . ?
C67 C66 H66 126.0 . . ?
Fe00 C66 H66 127.2 . . ?
C71 C70 C69 108.0 . . ?
C71 C70 Fe00 69.7(10) . . ?
C69 C70 Fe00 70.8(10) . . ?
C71 C70 H70 126.0 . . ?
C69 C70 H70 126.0 . . ?
Fe00 C70 H70 125.1 . . ?
C72 C71 C70 108.0 . . ?
C72 C71 Fe00 70.9(9) . . ?
C70 C71 Fe00 69.5(9) . . ?
C72 C71 H71 126.0 . . ?
C70 C71 H71 126.0 . . ?
Fe00 C71 H71 126.0 . . ?
C71 C72 C68 108.0 . . ?
C71 C72 Fe00 68.6(9) . . ?
C68 C72 Fe00 70.6(10) . . ?
C71 C72 H72 126.0 . . ?
C68 C72 H72 126.0 . . ?
Fe00 C72 H72 126.4 . . ?
C69 C68 C72 108.0 . . ?
C69 C68 Fe00 69.2(9) . . ?
C72 C68 Fe00 69.4(10) . . ?
C69 C68 H68 126.0 . . ?
C72 C68 H68 126.0 . . ?
Fe00 C68 H68 127.0 . . ?
C68 C69 C70 108.0 . . ?
C68 C69 Fe00 70.7(9) . . ?
C70 C69 Fe00 68.7(9) . . ?
C68 C69 H69 126.0 . . ?
C70 C69 H69 126.0 . . ?
Fe00 C69 H69 126.2 . . ?
C44 C45 C46 108.0 . . ?
C44 C45 Fe1 71.2(9) . . ?
C46 C45 Fe1 69.9(9) . . ?
C44 C45 H45 126.0 . . ?
C46 C45 H45 126.0 . . ?
Fe1 C45 H45 126.0 . . ?
C47 C46 C45 108.0 . . ?
C47 C46 Fe1 72.0(9) . . ?
C45 C46 Fe1 68.2(9) . . ?
C47 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
Fe1 C46 H46 126.0 . . ?
C46 C47 C48 108.0 . . ?
C46 C47 Fe1 67.1(10) . . ?
C48 C47 Fe1 70.7(9) . . ?
C46 C47 H47 126.0 . . ?
C48 C47 H47 126.0 . . ?
Fe1 C47 H47 127.8 . . ?
C44 C48 C47 108.0 . . ?
C44 C48 Fe1 67.8(9) . . ?
C47 C48 Fe1 69.3(9) . . ?
C44 C48 H48 126.0 . . ?
C47 C48 H48 126.0 . . ?
Fe1 C48 H48 128.5 . . ?
C48 C44 C45 108.0 . . ?
C48 C44 Fe1 71.8(9) . . ?
C45 C44 Fe1 67.3(10) . . ?
C48 C44 H44 126.0 . . ?
C45 C44 H44 126.0 . . ?
Fe1 C44 H44 126.4 . . ?
C42 C41 C40 108.0 . . ?
C42 C41 Fe1 68.6(8) . . ?
C40 C41 Fe1 69.7(9) . . ?
C42 C41 H41 126.0 . . ?
C40 C41 H41 126.0 . . ?
Fe1 C41 H41 127.3 . . ?
C39 C40 C41 108.0 . . ?
C39 C40 Fe1 68.6(8) . . ?
C41 C40 Fe1 69.7(9) . . ?
C39 C40 H40 126.0 . . ?
C41 C40 H40 126.0 . . ?
Fe1 C40 H40 127.3 . . ?
C40 C39 C43 108.0 . . ?
C40 C39 C32 126.6(17) . . ?
C43 C39 C32 124.7(17) . . ?
C40 C39 Fe1 70.5(8) . . ?
C43 C39 Fe1 68.7(8) . . ?
C32 C39 Fe1 133.6(16) . . ?
C42 C43 C39 108.0 . . ?
C42 C43 Fe1 69.9(9) . . ?
C39 C43 Fe1 70.0(9) . . ?
C42 C43 H43 126.0 . . ?
C39 C43 H43 126.0 . . ?
Fe1 C43 H43 125.7 . . ?
C43 C42 C41 108.0 . . ?
C43 C42 Fe1 68.7(8) . . ?
C41 C42 Fe1 70.5(8) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
Fe1 C42 H42 126.3 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 C56 121.1(13) . . ?
C62 C57 C56 118.7(12) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 C49 121.4(10) . . ?
C57 C62 C49 118.2(9) . . ?
C50 C49 C62 120.6(11) . . ?
C50 C49 S2 123.4(10) . . ?
C62 C49 S2 116.0(10) . . ?
C50 C55 C54 120.0 . . ?
C50 C55 C56 119.2(16) . . ?
C54 C55 C56 120.7(16) . . ?
C55 C50 C51 120.0 . . ?
C55 C50 C49 119.5(10) . . ?
C51 C50 C49 120.0(10) . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C56 C57 119(2) . . ?
C55 C56 C63 126(2) . . ?
C57 C56 C63 115.3(14) . . ?
C33 C32 C31 117(3) . . ?
C33 C32 C39 124(2) . . ?
C31 C32 C39 119(2) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 118.0(17) . . ?
C38 C33 C32 121.8(18) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C25 C38 C37 119.9(17) . . ?
C25 C38 C33 120.0(17) . . ?
C37 C38 C33 120.0 . . ?
C38 C25 C26 119(2) . . ?
C38 C25 S2 122.2(19) . . ?
C26 C25 S2 118.2(18) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 118.9(16) . . ?
C31 C26 C25 120.6(16) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 C32 120.7(16) . . ?
C26 C31 C32 119.3(16) . . ?
O2 S2 O3 123(3) . . ?
O2 S2 C25 117(3) . . ?
O3 S2 C25 104.2(15) . . ?
O2 S2 C49 101(2) . . ?
O3 S2 C49 108.2(13) . . ?
C25 S2 C49 99.9(11) . . ?
S1 S1 O1 155(3) 3_655 3_655 ?
S1 S1 C1 92(5) 3_655 . ?
O1 S1 C1 110.4(14) 3_655 . ?
S1 S1 C1 73(5) 3_655 3_655 ?
O1 S1 C1 113.1(15) 3_655 3_655 ?
C1 S1 C1 99.7(7) . 3_655 ?
S1 S1 O1 19(2) 3_655 . ?
O1 S1 O1 138.4(16) 3_655 . ?
C1 S1 O1 97.9(11) . . ?
C1 S1 O1 90.4(10) 3_655 . ?

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
C2 C7 C6 C5 -2.9(13) . . . . ?
C8 C7 C6 C5 177.4(9) . . . . ?
C1 C14 C13 C12 175.1(12) . . . . ?
C9 C14 C13 C12 -2.2(17) . . . . ?
C1 C14 C9 C8 3.0(13) . . . . ?
C13 C14 C9 C8 -179.6(9) . . . . ?
C1 C14 C9 C10 -175.9(9) . . . . ?
C13 C14 C9 C10 1.5(13) . . . . ?
C8 C7 C2 C3 -173.8(8) . . . . ?
C6 C7 C2 C3 6.5(12) . . . . ?
C8 C7 C2 C1 5.8(13) . . . . ?
C6 C7 C2 C1 -173.9(8) . . . . ?
C10 C9 C8 C7 164.9(8) . . . . ?
C14 C9 C8 C7 -13.9(12) . . . . ?
C10 C9 C8 C15 -12.9(12) . . . . ?
C14 C9 C8 C15 168.3(8) . . . . ?
C2 C7 C8 C9 9.5(12) . . . . ?
C6 C7 C8 C9 -170.9(8) . . . . ?
C2 C7 C8 C15 -172.8(8) . . . . ?
C6 C7 C8 C15 6.8(13) . . . . ?
C13 C14 C1 C2 -164.8(10) . . . . ?
C9 C14 C1 C2 12.4(14) . . . . ?
C13 C14 C1 S1 9.0(16) . . . . ?
C9 C14 C1 S1 -173.8(9) . . . . ?
C13 C14 C1 S1 23.3(14) . . . 3_655 ?
C9 C14 C1 S1 -159.5(8) . . . 3_655 ?
C7 C2 C1 C14 -16.8(13) . . . . ?
C3 C2 C1 C14 162.8(9) . . . . ?
C7 C2 C1 S1 169.1(9) . . . . ?
C3 C2 C1 S1 -11.3(13) . . . . ?
C7 C2 C1 S1 154.3(8) . . . 3_655 ?
C3 C2 C1 S1 -26.1(14) . . . 3_655 ?
C8 C9 C10 C11 -177.3(9) . . . . ?
C14 C9 C10 C11 1.6(14) . . . . ?
C17 C18 C19 C15 0.0(12) . . . . ?
Fe01 C18 C19 C15 60.4(7) . . . . ?
C17 C18 C19 Fe01 -60.4(8) . . . . ?
C7 C6 C5 C4 -2.6(15) . . . . ?
C3 C4 C5 C6 4.8(15) . . . . ?
C5 C4 C3 C2 -1.1(15) . . . . ?
C7 C2 C3 C4 -4.6(14) . . . . ?
C1 C2 C3 C4 175.8(9) . . . . ?
C24 C20 C21 C22 0.0 . . . . ?
Fe01 C20 C21 C22 -59.8(3) . . . . ?
C24 C20 C21 Fe01 59.8(3) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
Fe01 C21 C22 C23 -60.1(4) . . . . ?
C20 C21 C22 Fe01 60.1(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
Fe01 C22 C23 C24 -59.3(3) . . . . ?
C21 C22 C23 Fe01 59.3(3) . . . . ?
C21 C20 C24 C23 0.0 . . . . ?
Fe01 C20 C24 C23 58.7(3) . . . . ?
C21 C20 C24 Fe01 -58.7(3) . . . . ?
C22 C23 C24 C20 0.0 . . . . ?
Fe01 C23 C24 C20 -58.4(3) . . . . ?
C22 C23 C24 Fe01 58.4(3) . . . . ?
C17 C16 C15 C19 0.9(11) . . . . ?
Fe01 C16 C15 C19 -58.0(6) . . . . ?
C17 C16 C15 C8 -173.1(10) . . . . ?
Fe01 C16 C15 C8 127.9(10) . . . . ?
C17 C16 C15 Fe01 59.0(8) . . . . ?
C18 C19 C15 C16 -0.6(11) . . . . ?
Fe01 C19 C15 C16 58.2(6) . . . . ?
C18 C19 C15 C8 173.9(9) . . . . ?
Fe01 C19 C15 C8 -127.3(9) . . . . ?
C18 C19 C15 Fe01 -58.8(7) . . . . ?
C9 C8 C15 C16 129.6(10) . . . . ?
C7 C8 C15 C16 -48.1(14) . . . . ?
C9 C8 C15 C19 -43.4(13) . . . . ?
C7 C8 C15 C19 138.9(9) . . . . ?
C9 C8 C15 Fe01 -133.6(8) . . . . ?
C7 C8 C15 Fe01 48.7(12) . . . . ?
C14 C13 C12 C11 0(2) . . . . ?
C9 C10 C11 C12 -4.1(16) . . . . ?
C13 C12 C11 C10 3.5(19) . . . . ?
C19 C18 C17 C16 0.6(12) . . . . ?
Fe01 C18 C17 C16 -60.0(8) . . . . ?
C19 C18 C17 Fe01 60.5(8) . . . . ?
C15 C16 C17 C18 -1.0(12) . . . . ?
Fe01 C16 C17 C18 59.6(8) . . . . ?
C15 C16 C17 Fe01 -60.6(7) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
Fe00 C65 C64 C63 59.7(8) . . . . ?
C66 C65 C64 Fe00 -59.7(8) . . . . ?
C65 C64 C63 C67 0.0 . . . . ?
Fe00 C64 C63 C67 59.2(8) . . . . ?
C65 C64 C63 C56 174(3) . . . . ?
Fe00 C64 C63 C56 -126(2) . . . . ?
C65 C64 C63 Fe00 -59.2(8) . . . . ?
C64 C63 C67 C66 0.0 . . . . ?
C56 C63 C67 C66 -175(2) . . . . ?
Fe00 C63 C67 C66 58.1(8) . . . . ?
C64 C63 C67 Fe00 -58.1(8) . . . . ?
C56 C63 C67 Fe00 127(2) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
Fe00 C65 C66 C67 -59.0(8) . . . . ?
C64 C65 C66 Fe00 59.0(8) . . . . ?
C63 C67 C66 C65 0.0 . . . . ?
Fe00 C67 C66 C65 58.0(8) . . . . ?
C63 C67 C66 Fe00 -58.0(8) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
Fe00 C70 C71 C72 60.7(9) . . . . ?
C69 C70 C71 Fe00 -60.7(9) . . . . ?
C70 C71 C72 C68 0.0 . . . . ?
Fe00 C71 C72 C68 59.8(9) . . . . ?
C70 C71 C72 Fe00 -59.8(9) . . . . ?
C71 C72 C68 C69 0.0 . . . . ?
Fe00 C72 C68 C69 58.6(8) . . . . ?
C71 C72 C68 Fe00 -58.6(8) . . . . ?
C72 C68 C69 C70 0.0 . . . . ?
Fe00 C68 C69 C70 58.7(9) . . . . ?
C72 C68 C69 Fe00 -58.7(9) . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
Fe00 C70 C69 C68 -60.0(9) . . . . ?
C71 C70 C69 Fe00 60.0(9) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
Fe1 C45 C46 C47 -61.4(9) . . . . ?
C44 C45 C46 Fe1 61.4(9) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
Fe1 C46 C47 C48 -59.0(9) . . . . ?
C45 C46 C47 Fe1 59.0(9) . . . . ?
C46 C47 C48 C44 0.0 . . . . ?
Fe1 C47 C48 C44 -56.8(9) . . . . ?
C46 C47 C48 Fe1 56.8(9) . . . . ?
C47 C48 C44 C45 0.0 . . . . ?
Fe1 C48 C44 C45 -57.7(9) . . . . ?
C47 C48 C44 Fe1 57.7(9) . . . . ?
C46 C45 C44 C48 0.0 . . . . ?
Fe1 C45 C44 C48 60.6(9) . . . . ?
C46 C45 C44 Fe1 -60.6(9) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
Fe1 C41 C40 C39 58.0(8) . . . . ?
C42 C41 C40 Fe1 -58.0(8) . . . . ?
C41 C40 C39 C43 0.0 . . . . ?
Fe1 C40 C39 C43 58.7(9) . . . . ?
C41 C40 C39 C32 171(2) . . . . ?
Fe1 C40 C39 C32 -130(2) . . . . ?
C41 C40 C39 Fe1 -58.7(9) . . . . ?
C40 C39 C43 C42 0.0 . . . . ?
C32 C39 C43 C42 -171(2) . . . . ?
Fe1 C39 C43 C42 59.8(9) . . . . ?
C40 C39 C43 Fe1 -59.8(9) . . . . ?
C32 C39 C43 Fe1 129(2) . . . . ?
C39 C43 C42 C41 0.0 . . . . ?
Fe1 C43 C42 C41 59.8(9) . . . . ?
C39 C43 C42 Fe1 -59.8(9) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
Fe1 C41 C42 C43 -58.7(8) . . . . ?
C40 C41 C42 Fe1 58.7(8) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C59 175(2) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C60 C61 C62 C49 -172(2) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C56 C57 C62 C61 -176(2) . . . . ?
C58 C57 C62 C49 172(2) . . . . ?
C56 C57 C62 C49 -3(2) . . . . ?
C61 C62 C49 C50 155.4(18) . . . . ?
C57 C62 C49 C50 -17(3) . . . . ?
C61 C62 C49 S2 -24(3) . . . . ?
C57 C62 C49 S2 164.2(13) . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
C56 C55 C50 C51 177(2) . . . . ?
C54 C55 C50 C49 172.4(19) . . . . ?
C56 C55 C50 C49 -11(2) . . . . ?
C62 C49 C50 C55 25(3) . . . . ?
S2 C49 C50 C55 -156.3(13) . . . . ?
C62 C49 C50 C51 -163.0(18) . . . . ?
S2 C49 C50 C51 16(3) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C52 -172.4(19) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C56 C55 C54 C53 -176(2) . . . . ?
C50 C55 C56 C57 -9(3) . . . . ?
C54 C55 C56 C57 167.7(18) . . . . ?
C50 C55 C56 C63 173(2) . . . . ?
C54 C55 C56 C63 -10(4) . . . . ?
C58 C57 C56 C55 -159(2) . . . . ?
C62 C57 C56 C55 16(3) . . . . ?
C58 C57 C56 C63 19(3) . . . . ?
C62 C57 C56 C63 -165.7(18) . . . . ?
C67 C63 C56 C55 -139(2) . . . . ?
C64 C63 C56 C55 47(4) . . . . ?
Fe00 C63 C56 C55 -46(4) . . . . ?
C67 C63 C56 C57 43(3) . . . . ?
C64 C63 C56 C57 -131(2) . . . . ?
Fe00 C63 C56 C57 136(2) . . . . ?
C40 C39 C32 C33 52(3) . . . . ?
C43 C39 C32 C33 -138(2) . . . . ?
Fe1 C39 C32 C33 -45(3) . . . . ?
C40 C39 C32 C31 -130(2) . . . . ?
C43 C39 C32 C31 39(3) . . . . ?
Fe1 C39 C32 C31 132(2) . . . . ?
C31 C32 C33 C34 171.4(17) . . . . ?
C39 C32 C33 C34 -11(3) . . . . ?
C31 C32 C33 C38 -4(3) . . . . ?
C39 C32 C33 C38 173.8(18) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C35 -175(2) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C25 -176(2) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C25 176(2) . . . . ?
C32 C33 C38 C25 -9(3) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C32 C33 C38 C37 175(2) . . . . ?
C37 C38 C25 C26 -171.0(19) . . . . ?
C33 C38 C25 C26 13(3) . . . . ?
C37 C38 C25 S2 15(3) . . . . ?
C33 C38 C25 S2 -160.3(16) . . . . ?
C38 C25 C26 C27 168(2) . . . . ?
S2 C25 C26 C27 -19(3) . . . . ?
C38 C25 C26 C31 -4(3) . . . . ?
S2 C25 C26 C31 169.6(14) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 -172(2) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C29 C30 C31 C32 -179(2) . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C25 C26 C31 C30 172(2) . . . . ?
C27 C26 C31 C32 179(2) . . . . ?
C25 C26 C31 C32 -9(3) . . . . ?
C33 C32 C31 C30 -167.9(17) . . . . ?
C39 C32 C31 C30 14(3) . . . . ?
C33 C32 C31 C26 13(3) . . . . ?
C39 C32 C31 C26 -165.1(17) . . . . ?
C38 C25 S2 O2 152(3) . . . . ?
C26 C25 S2 O2 -21(4) . . . . ?
C38 C25 S2 O3 -67(3) . . . . ?
C26 C25 S2 O3 119(2) . . . . ?
C38 C25 S2 C49 44(3) . . . . ?
C26 C25 S2 C49 -129(2) . . . . ?
C50 C49 S2 O2 -82(3) . . . . ?
C62 C49 S2 O2 97(3) . . . . ?
C50 C49 S2 O3 147(2) . . . . ?
C62 C49 S2 O3 -33(2) . . . . ?
C50 C49 S2 C25 39(2) . . . . ?
C62 C49 S2 C25 -142(2) . . . . ?
C14 C1 S1 S1 61(4) . . . 3_655 ?
C2 C1 S1 S1 -125(4) . . . 3_655 ?
C14 C1 S1 O1 -106.4(14) . . . 3_655 ?
C2 C1 S1 O1 67.5(16) . . . 3_655 ?
S1 C1 S1 O1 -167(5) 3_655 . . 3_655 ?
C14 C1 S1 C1 134.4(11) . . . 3_655 ?
C2 C1 S1 C1 -51.7(8) . . . 3_655 ?
S1 C1 S1 C1 73(4) 3_655 . . 3_655 ?
C14 C1 S1 O1 42.7(14) . . . . ?
C2 C1 S1 O1 -143.5(10) . . . . ?
S1 C1 S1 O1 -18(4) 3_655 . . . ?
S1 O1 S1 O1 -154(18) 3_655 . . 3_655 ?
S1 O1 S1 C1 73(15) 3_655 . . . ?
S1 O1 S1 C1 -27(15) 3_655 . . 3_655 ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.090



_vrf                             PROBLEM:


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_mw516
_database_code_depnum_ccdc_archive 'CCDC 2292370'
loop_
_audit_author_name
_audit_author_address
'Brian Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-10-01 downloaded from the CCDC.
;
_audit_creation_date             2023-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ferrocenyl
_chemical_name_systematic        9-Bromo-10-ferrocenylanthracene
_chemical_formula_moiety         'C24 H17 Br Fe'
_chemical_formula_sum            'C24 H17 Br Fe'
_chemical_formula_weight         441.13
_chemical_melting_point          Unknown
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'
Br Br -0.2901 2.4595 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.024(2)
_cell_length_b                   14.043(3)
_cell_length_c                   12.112(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.624(6)
_cell_angle_gamma                90
_cell_volume                     1689.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.7799.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4542
_reflns_number_total             5169
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+1.3409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_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
Br1 Br -0.40893(2) -0.51383(2) -0.22763(2) 0.01300(4) Uani 1 1 d . . . . .
Fe1 Fe -0.86199(2) -0.82242(2) -0.66847(2) 0.00828(5) Uani 1 1 d . . . . .
C1 C -0.51717(14) -0.56830(10) -0.35370(11) 0.0099(2) Uani 1 1 d . . . . .
C2 C -0.62367(14) -0.51418(10) -0.40805(11) 0.0095(2) Uani 1 1 d . . . . .
C3 C -0.65198(14) -0.41934(10) -0.37498(12) 0.0116(3) Uani 1 1 d . . . . .
H3 H -0.597861 -0.391746 -0.312840 0.014 Uiso 1 1 calc R U . . .
C4 C -0.75484(15) -0.36755(10) -0.43052(12) 0.0131(3) Uani 1 1 d . . . . .
H4 H -0.773308 -0.305323 -0.405773 0.016 Uiso 1 1 calc R U . . .
C5 C -0.83418(15) -0.40683(10) -0.52533(12) 0.0120(3) Uani 1 1 d . . . . .
H5 H -0.904455 -0.370149 -0.564997 0.014 Uiso 1 1 calc R U . . .
C6 C -0.81017(14) -0.49695(10) -0.55989(12) 0.0105(2) Uani 1 1 d . . . . .
H6 H -0.863939 -0.521543 -0.624055 0.013 Uiso 1 1 calc R U . . .
C7 C -0.70635(14) -0.55575(10) -0.50244(11) 0.0089(2) Uani 1 1 d . . . . .
C8 C -0.68027(13) -0.64946(10) -0.53886(11) 0.0083(2) Uani 1 1 d . . . . .
C9 C -0.56720(13) -0.69966(10) -0.48473(11) 0.0088(2) Uani 1 1 d . . . . .
C10 C -0.52933(14) -0.79102(10) -0.52226(12) 0.0108(2) Uani 1 1 d . . . . .
H10 H -0.580615 -0.818457 -0.585948 0.013 Uiso 1 1 calc R U . . .
C11 C -0.42186(14) -0.84006(11) -0.46949(12) 0.0125(3) Uani 1 1 d . . . . .
H11 H -0.399007 -0.900414 -0.497031 0.015 Uiso 1 1 calc R U . . .
C12 C -0.34403(14) -0.80125(11) -0.37358(12) 0.0123(3) Uani 1 1 d . . . . .
H12 H -0.270315 -0.836230 -0.336318 0.015 Uiso 1 1 calc R U . . .
C13 C -0.37474(14) -0.71400(11) -0.33481(12) 0.0115(3) Uani 1 1 d . . . . .
H13 H -0.321791 -0.688847 -0.270556 0.014 Uiso 1 1 calc R U . . .
C14 C -0.48533(13) -0.65933(10) -0.38899(11) 0.0090(2) Uani 1 1 d . . . . .
C15 C -0.77063(14) -0.69010(10) -0.63501(11) 0.0086(2) Uani 1 1 d . . . . .
C16 C -0.73222(14) -0.73047(10) -0.73508(11) 0.0103(2) Uani 1 1 d . . . . .
H16 H -0.642720 -0.744099 -0.747914 0.012 Uiso 1 1 calc R U . . .
C17 C -0.85038(15) -0.74672(11) -0.81193(12) 0.0126(3) Uani 1 1 d . . . . .
H17 H -0.853271 -0.772464 -0.884740 0.015 Uiso 1 1 calc R U . . .
C18 C -0.96361(15) -0.71754(11) -0.76034(12) 0.0130(3) Uani 1 1 d . . . . .
H18 H -1.055171 -0.719970 -0.792820 0.016 Uiso 1 1 calc R U . . .
C19 C -0.91473(14) -0.68403(10) -0.65117(12) 0.0107(3) Uani 1 1 d . . . . .
H19 H -0.968781 -0.661408 -0.597960 0.013 Uiso 1 1 calc R U . . .
C20 C -0.81340(16) -0.91406(11) -0.53672(13) 0.0150(3) Uani 1 1 d . . . . .
H20 H -0.755746 -0.900560 -0.469806 0.018 Uiso 1 1 calc R U . . .
C21 C -0.95510(16) -0.89904(11) -0.55557(13) 0.0155(3) Uani 1 1 d . . . . .
H21 H -1.008558 -0.873838 -0.503338 0.019 Uiso 1 1 calc R U . . .
C22 C -1.00270(16) -0.92840(11) -0.66639(13) 0.0153(3) Uani 1 1 d . . . . .
H22 H -1.093434 -0.926051 -0.700962 0.018 Uiso 1 1 calc R U . . .
C23 C -0.89052(15) -0.96192(11) -0.71643(13) 0.0144(3) Uani 1 1 d . . . . .
H23 H -0.893270 -0.985904 -0.790038 0.017 Uiso 1 1 calc R U . . .
C24 C -0.77329(16) -0.95297(11) -0.63606(13) 0.0148(3) Uani 1 1 d . . . . .
H24 H -0.684196 -0.969957 -0.646864 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.9116(14) . ?
Fe1 C15 2.0874(14) . ?
Fe1 C16 2.0710(14) . ?
Fe1 C17 2.0534(15) . ?
Fe1 C18 2.0357(15) . ?
Fe1 C19 2.0322(15) . ?
Fe1 C20 2.0575(15) . ?
Fe1 C21 2.0585(15) . ?
Fe1 C22 2.0528(15) . ?
Fe1 C23 2.0525(15) . ?
Fe1 C24 2.0526(15) . ?
C1 C2 1.401(2) . ?
C1 C14 1.398(2) . ?
C2 C3 1.430(2) . ?
C2 C7 1.4433(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.4341(19) . ?
C7 C8 1.4232(19) . ?
C8 C9 1.4192(19) . ?
C8 C15 1.4908(19) . ?
C9 C10 1.429(2) . ?
C9 C14 1.4445(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.419(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.362(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.4338(19) . ?
C15 C16 1.4361(19) . ?
C15 C19 1.4342(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.424(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.426(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.427(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.424(2) . ?
C20 C24 1.427(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.425(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.426(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.428(2) . ?
C24 H24 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
C16 Fe1 C15 40.41(5) . . ?
C17 Fe1 C15 68.33(6) . . ?
C17 Fe1 C16 40.40(6) . . ?
C17 Fe1 C20 161.07(6) . . ?
C17 Fe1 C21 156.11(6) . . ?
C18 Fe1 C15 68.71(6) . . ?
C18 Fe1 C16 68.32(6) . . ?
C18 Fe1 C17 40.83(6) . . ?
C18 Fe1 C20 157.85(6) . . ?
C18 Fe1 C21 120.21(6) . . ?
C18 Fe1 C22 103.68(6) . . ?
C18 Fe1 C23 119.67(6) . . ?
C18 Fe1 C24 157.43(6) . . ?
C19 Fe1 C15 40.72(5) . . ?
C19 Fe1 C16 68.24(6) . . ?
C19 Fe1 C17 68.70(6) . . ?
C19 Fe1 C18 41.09(6) . . ?
C19 Fe1 C20 123.80(6) . . ?
C19 Fe1 C21 106.52(6) . . ?
C19 Fe1 C22 120.23(6) . . ?
C19 Fe1 C23 156.00(6) . . ?
C19 Fe1 C24 161.17(6) . . ?
C20 Fe1 C15 110.71(6) . . ?
C20 Fe1 C16 126.57(6) . . ?
C20 Fe1 C21 40.48(6) . . ?
C21 Fe1 C15 124.21(6) . . ?
C21 Fe1 C16 161.49(6) . . ?
C22 Fe1 C15 158.03(6) . . ?
C22 Fe1 C16 157.65(6) . . ?
C22 Fe1 C17 120.13(6) . . ?
C22 Fe1 C20 68.25(6) . . ?
C22 Fe1 C21 40.55(6) . . ?
C23 Fe1 C15 161.02(6) . . ?
C23 Fe1 C16 123.78(6) . . ?
C23 Fe1 C17 106.03(6) . . ?
C23 Fe1 C20 68.42(6) . . ?
C23 Fe1 C21 68.33(6) . . ?
C23 Fe1 C22 40.66(6) . . ?
C23 Fe1 C24 40.73(6) . . ?
C24 Fe1 C15 126.17(6) . . ?
C24 Fe1 C16 110.66(6) . . ?
C24 Fe1 C17 123.54(6) . . ?
C24 Fe1 C20 40.63(6) . . ?
C24 Fe1 C21 68.23(6) . . ?
C24 Fe1 C22 68.35(6) . . ?
C2 C1 Br1 118.32(11) . . ?
C14 C1 Br1 118.79(10) . . ?
C14 C1 C2 122.88(13) . . ?
C1 C2 C3 122.72(13) . . ?
C1 C2 C7 118.31(13) . . ?
C3 C2 C7 118.95(13) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.57(13) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.85(13) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.41(14) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.10(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 117.06(13) . . ?
C8 C7 C2 120.64(12) . . ?
C8 C7 C6 122.23(12) . . ?
C7 C8 C15 118.59(12) . . ?
C9 C8 C7 118.97(12) . . ?
C9 C8 C15 122.41(12) . . ?
C8 C9 C10 121.90(12) . . ?
C8 C9 C14 120.66(13) . . ?
C10 C9 C14 117.43(12) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.05(13) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.25(14) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.18(13) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.36(13) . . ?
C14 C13 H13 119.3 . . ?
C1 C14 C9 118.39(13) . . ?
C1 C14 C13 122.94(13) . . ?
C13 C14 C9 118.67(13) . . ?
C8 C15 Fe1 134.26(10) . . ?
C16 C15 Fe1 69.18(8) . . ?
C16 C15 C8 127.39(12) . . ?
C19 C15 Fe1 67.57(8) . . ?
C19 C15 C8 125.48(12) . . ?
C19 C15 C16 106.63(12) . . ?
Fe1 C16 H16 126.4 . . ?
C15 C16 Fe1 70.41(8) . . ?
C15 C16 H16 125.6 . . ?
C17 C16 Fe1 69.13(8) . . ?
C17 C16 C15 108.78(12) . . ?
C17 C16 H16 125.6 . . ?
Fe1 C17 H17 126.2 . . ?
C16 C17 Fe1 70.46(8) . . ?
C16 C17 H17 126.0 . . ?
C16 C17 C18 107.99(12) . . ?
C18 C17 Fe1 68.92(8) . . ?
C18 C17 H17 126.0 . . ?
Fe1 C18 H18 125.9 . . ?
C17 C18 Fe1 70.25(8) . . ?
C17 C18 H18 126.1 . . ?
C17 C18 C19 107.77(12) . . ?
C19 C18 Fe1 69.32(8) . . ?
C19 C18 H18 126.1 . . ?
Fe1 C19 H19 124.7 . . ?
C15 C19 Fe1 71.71(8) . . ?
C15 C19 H19 125.6 . . ?
C18 C19 Fe1 69.59(8) . . ?
C18 C19 C15 108.81(12) . . ?
C18 C19 H19 125.6 . . ?
Fe1 C20 H20 126.3 . . ?
C21 C20 Fe1 69.79(9) . . ?
C21 C20 H20 126.0 . . ?
C21 C20 C24 107.95(13) . . ?
C24 C20 Fe1 69.50(9) . . ?
C24 C20 H20 126.0 . . ?
Fe1 C21 H21 126.4 . . ?
C20 C21 Fe1 69.72(9) . . ?
C20 C21 H21 126.0 . . ?
C20 C21 C22 108.09(13) . . ?
C22 C21 Fe1 69.52(9) . . ?
C22 C21 H21 126.0 . . ?
Fe1 C22 H22 126.1 . . ?
C21 C22 Fe1 69.94(8) . . ?
C21 C22 H22 125.9 . . ?
C21 C22 C23 108.15(14) . . ?
C23 C22 Fe1 69.66(9) . . ?
C23 C22 H22 125.9 . . ?
Fe1 C23 H23 126.1 . . ?
C22 C23 Fe1 69.68(9) . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.76(13) . . ?
C24 C23 Fe1 69.64(9) . . ?
C24 C23 H23 126.1 . . ?
Fe1 C24 H24 126.1 . . ?
C20 C24 Fe1 69.87(9) . . ?
C20 C24 C23 108.05(14) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 Fe1 69.63(9) . . ?
C23 C24 H24 126.0 . . ?

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
Br1 C1 C2 C3 1.81(18) . . . . ?
Br1 C1 C2 C7 -179.29(10) . . . . ?
Br1 C1 C14 C9 -179.63(10) . . . . ?
Br1 C1 C14 C13 -0.02(18) . . . . ?
Fe1 C15 C16 C17 58.65(10) . . . . ?
Fe1 C15 C19 C18 -59.96(10) . . . . ?
Fe1 C16 C17 C18 58.91(10) . . . . ?
Fe1 C17 C18 C19 59.40(10) . . . . ?
Fe1 C18 C19 C15 61.28(10) . . . . ?
Fe1 C20 C21 C22 59.13(11) . . . . ?
Fe1 C20 C24 C23 -59.38(11) . . . . ?
Fe1 C21 C22 C23 59.39(11) . . . . ?
Fe1 C22 C23 C24 59.46(11) . . . . ?
Fe1 C23 C24 C20 59.53(10) . . . . ?
C1 C2 C3 C4 178.82(13) . . . . ?
C1 C2 C7 C6 -176.87(12) . . . . ?
C1 C2 C7 C8 0.21(19) . . . . ?
C2 C1 C14 C9 -0.9(2) . . . . ?
C2 C1 C14 C13 178.71(13) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C2 C7 C8 C9 -3.37(19) . . . . ?
C2 C7 C8 C15 178.50(12) . . . . ?
C3 C2 C7 C6 2.07(19) . . . . ?
C3 C2 C7 C8 179.15(12) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C5 C6 C7 C2 -2.4(2) . . . . ?
C5 C6 C7 C8 -179.42(13) . . . . ?
C6 C7 C8 C9 173.56(12) . . . . ?
C6 C7 C8 C15 -4.56(19) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C7 C8 C9 C10 -175.27(13) . . . . ?
C7 C8 C9 C14 4.47(19) . . . . ?
C7 C8 C15 Fe1 -136.41(12) . . . . ?
C7 C8 C15 C16 126.69(15) . . . . ?
C7 C8 C15 C19 -44.1(2) . . . . ?
C8 C9 C10 C11 -179.05(13) . . . . ?
C8 C9 C14 C1 -2.39(19) . . . . ?
C8 C9 C14 C13 177.98(12) . . . . ?
C8 C15 C16 Fe1 130.47(14) . . . . ?
C8 C15 C16 C17 -170.88(13) . . . . ?
C8 C15 C19 Fe1 -129.27(14) . . . . ?
C8 C15 C19 C18 170.78(13) . . . . ?
C9 C8 C15 Fe1 45.5(2) . . . . ?
C9 C8 C15 C16 -51.4(2) . . . . ?
C9 C8 C15 C19 137.84(14) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C9 C14 C1 177.36(12) . . . . ?
C10 C9 C14 C13 -2.28(19) . . . . ?
C10 C11 C12 C13 -1.2(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 C1 -177.90(13) . . . . ?
C12 C13 C14 C9 1.7(2) . . . . ?
C14 C1 C2 C3 -176.93(13) . . . . ?
C14 C1 C2 C7 2.0(2) . . . . ?
C14 C9 C10 C11 1.2(2) . . . . ?
C15 C8 C9 C10 2.8(2) . . . . ?
C15 C8 C9 C14 -177.48(12) . . . . ?
C15 C16 C17 Fe1 -59.43(10) . . . . ?
C15 C16 C17 C18 -0.53(16) . . . . ?
C16 C15 C19 Fe1 58.36(10) . . . . ?
C16 C15 C19 C18 -1.59(16) . . . . ?
C16 C17 C18 Fe1 -59.87(10) . . . . ?
C16 C17 C18 C19 -0.47(17) . . . . ?
C17 C18 C19 Fe1 -59.99(10) . . . . ?
C17 C18 C19 C15 1.29(16) . . . . ?
C19 C15 C16 Fe1 -57.35(9) . . . . ?
C19 C15 C16 C17 1.30(16) . . . . ?
C20 C21 C22 Fe1 -59.26(11) . . . . ?
C20 C21 C22 C23 0.13(17) . . . . ?
C21 C20 C24 Fe1 59.42(10) . . . . ?
C21 C20 C24 C23 0.04(17) . . . . ?
C21 C22 C23 Fe1 -59.57(11) . . . . ?
C21 C22 C23 C24 -0.11(18) . . . . ?
C22 C23 C24 Fe1 -59.49(11) . . . . ?
C22 C23 C24 C20 0.04(17) . . . . ?
C24 C20 C21 Fe1 -59.23(10) . . . . ?
C24 C20 C21 C22 -0.11(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Light-sensitive
