# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_(NEt4)3[Fe4Te4(SPh)4]
_database_code_depnum_ccdc_archive 'CCDC 1908709'
loop_
_audit_author_name
_audit_author_address
'Florian Wittkamp'
;Ruhr-University Bochum
Germany
;
_audit_update_record             
;
2019-04-08 deposited with the CCDC.	2019-06-24 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         'C24 H20 Fe4 S4 Te4, 3(C8 H20 N)'
_chemical_formula_sum            'C38.40 H64 Fe3.20 N2.40 S3.20 Te3.20'
_chemical_formula_weight         1248.95

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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   25.0146(9)
_cell_length_b                   39.6995(13)
_cell_length_c                   12.1800(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12095.6(7)
_cell_formula_units_Z            10
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    22505
_cell_measurement_theta_min      3.1940
_cell_measurement_theta_max      33.4830

_exptl_crystal_description       cube
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             6120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    3.002

_exptl_absorpt_correction_T_min  0.30484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω and π scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            74687
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6945
_reflns_number_gt                6390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²] 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_abs_structure_details 
;
 Flack x determined using 2847 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6945
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te01 Te 0.46586(2) 0.44975(2) 0.66134(3) 0.03135(9) Uani 1 1 d . . . . .
S1 S 0.39419(6) 0.54043(4) 0.74461(14) 0.0459(4) Uani 1 1 d . . . . .
Fe1 Fe 0.44706(3) 0.51269(2) 0.61883(6) 0.02725(16) Uani 1 1 d . . . . .
C1 C 0.3258(2) 0.52917(15) 0.7378(5) 0.0415(14) Uani 1 1 d . . . . .
Te02 Te 0.41580(2) 0.51286(2) 0.41549(3) 0.03506(9) Uani 1 1 d . . . . .
S2 S 0.49260(7) 0.42410(4) 0.32674(12) 0.0424(4) Uani 1 1 d . . . . .
Fe2 Fe 0.48502(3) 0.46602(2) 0.45685(6) 0.02857(17) Uani 1 1 d . . . . .
C2 C 0.3010(2) 0.51824(16) 0.6422(5) 0.0497(16) Uani 1 1 d . . . . .
H2 H 0.321041 0.515320 0.578648 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2465(3) 0.51165(18) 0.6406(6) 0.0581(19) Uani 1 1 d . . . . .
H3 H 0.230627 0.504111 0.576023 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2158(3) 0.51605(19) 0.7320(7) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.179271 0.511898 0.729726 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2394(3) 0.5266(2) 0.8270(7) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.218852 0.529483 0.889894 0.090 Uiso 1 1 calc R U . . .
C6 C 0.2938(3) 0.5330(2) 0.8303(6) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.309270 0.540115 0.895808 0.077 Uiso 1 1 calc R U . . .
N007 N 0.2858(2) 0.40522(14) 0.8237(5) 0.0514(14) Uani 1 1 d . . . . .
C7 C 0.4323(3) 0.40283(16) 0.3089(5) 0.0449(15) Uani 1 1 d . . . . .
N008 N 0.500000 0.500000 0.0396(5) 0.0433(17) Uani 1 2 d S T P . .
C8 C 0.4292(3) 0.37808(17) 0.2261(6) 0.0589(19) Uani 1 1 d . . . . .
H8 H 0.459266 0.373339 0.183810 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3822(4) 0.3608(2) 0.2067(7) 0.079(3) Uani 1 1 d . . . . .
H9 H 0.380388 0.345199 0.149774 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3385(4) 0.3665(2) 0.2710(9) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.307325 0.354212 0.259556 0.109 Uiso 1 1 calc R U . . .
C11 C 0.3404(3) 0.3903(3) 0.3527(9) 0.094(3) Uani 1 1 d . . . . .
H11 H 0.310567 0.394304 0.396208 0.113 Uiso 1 1 calc R U . . .
C12 C 0.3873(3) 0.4085(2) 0.3701(6) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.388040 0.424957 0.424513 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2892(4) 0.4205(2) 0.9371(7) 0.081(3) Uani 1 1 d . . . . .
H13A H 0.325867 0.427319 0.950278 0.098 Uiso 1 1 calc R U . . .
H13B H 0.267352 0.440728 0.938483 0.098 Uiso 1 1 calc R U . . .
C14 C 0.2717(5) 0.3980(3) 1.0299(8) 0.115(4) Uani 1 1 d . . . . .
H14A H 0.234575 0.392442 1.021221 0.172 Uiso 1 1 calc R U . . .
H14B H 0.276844 0.409376 1.098573 0.172 Uiso 1 1 calc R U . . .
H14C H 0.292561 0.377657 1.029037 0.172 Uiso 1 1 calc R U . . .
C15 C 0.2287(3) 0.39555(19) 0.7974(7) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.228067 0.384838 0.725854 0.074 Uiso 1 1 calc R U . . .
H15B H 0.216932 0.378980 0.850766 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1894(4) 0.4239(2) 0.7968(11) 0.108(4) Uani 1 1 d . . . . .
H16A H 0.199070 0.439755 0.740730 0.162 Uiso 1 1 calc R U . . .
H16B H 0.189700 0.434870 0.866992 0.162 Uiso 1 1 calc R U . . .
H16C H 0.154300 0.415232 0.782236 0.162 Uiso 1 1 calc R U . . .
C17 C 0.3173(3) 0.37237(18) 0.8165(7) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.301418 0.356209 0.866484 0.076 Uiso 1 1 calc R U . . .
H17B H 0.313643 0.363434 0.742752 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3761(3) 0.3752(3) 0.8427(10) 0.104(4) Uani 1 1 d . . . . .
H18A H 0.392636 0.353512 0.835184 0.156 Uiso 1 1 calc R U . . .
H18B H 0.380409 0.383083 0.916703 0.156 Uiso 1 1 calc R U . . .
H18C H 0.392570 0.390817 0.792983 0.156 Uiso 1 1 calc R U . . .
C19 C 0.3071(3) 0.43154(18) 0.7451(6) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.286475 0.452026 0.754092 0.074 Uiso 1 1 calc R U . . .
H19B H 0.343814 0.436613 0.765113 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3058(4) 0.4215(2) 0.6268(7) 0.089(3) Uani 1 1 d . . . . .
H20A H 0.269318 0.418539 0.604055 0.134 Uiso 1 1 calc R U . . .
H20B H 0.324908 0.400764 0.617288 0.134 Uiso 1 1 calc R U . . .
H20C H 0.322140 0.438801 0.583187 0.134 Uiso 1 1 calc R U . . .
C21 C 0.4830(3) 0.4716(2) -0.0351(6) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.456549 0.480302 -0.086073 0.073 Uiso 1 1 calc R U . . .
H21B H 0.513751 0.464628 -0.077826 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4603(4) 0.4415(2) 0.0200(8) 0.084(3) Uani 1 1 d . . . . .
H22A H 0.426506 0.447151 0.052607 0.126 Uiso 1 1 calc R U . . .
H22B H 0.484415 0.433885 0.076094 0.126 Uiso 1 1 calc R U . . .
H22C H 0.455209 0.423860 -0.032994 0.126 Uiso 1 1 calc R U . . .
C23 C 0.4553(3) 0.5102(2) 0.1148(6) 0.060(2) Uani 1 1 d . . . . .
H23A H 0.467067 0.529248 0.158435 0.073 Uiso 1 1 calc R U . . .
H23B H 0.447999 0.491738 0.164711 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4037(4) 0.5197(2) 0.0563(9) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.411123 0.536431 0.001442 0.130 Uiso 1 1 calc R U . . .
H24B H 0.378699 0.528569 0.108564 0.130 Uiso 1 1 calc R U . . .
H24C H 0.388781 0.500074 0.021895 0.130 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
Te01 Fe1 2.5948(8) . ?
Te01 Fe2 2.6173(8) . ?
Te01 Fe1 2.6902(8) 2_665 ?
S1 C1 1.770(6) . ?
S1 Fe1 2.3041(16) . ?
Fe1 Te02 2.5972(8) . ?
Fe1 Fe2 2.7376(10) 2_665 ?
Fe1 Fe1 2.8340(15) 2_665 ?
Fe1 Fe2 2.8682(10) . ?
C1 C2 1.390(9) . ?
C1 C6 1.390(9) . ?
Te02 Fe2 2.5903(8) . ?
Te02 Fe2 2.6669(8) 2_665 ?
S2 C7 1.742(6) . ?
S2 Fe2 2.3057(16) . ?
Fe2 Fe2 2.8002(15) 2_665 ?
C2 C3 1.387(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N007 C13 1.512(10) . ?
N007 C15 1.513(9) . ?
N007 C19 1.514(9) . ?
N007 C17 1.528(9) . ?
C7 C12 1.369(9) . ?
C7 C8 1.410(9) . ?
N008 C23 1.500(7) 2_665 ?
N008 C23 1.500(7) . ?
N008 C21 1.508(7) 2_665 ?
N008 C21 1.508(7) . ?
C8 C9 1.382(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.507(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.492(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.508(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.495(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.487(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.522(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
Fe1 Te01 Fe2 66.77(2) . . ?
Fe1 Te01 Fe1 64.82(3) . 2_665 ?
Fe2 Te01 Fe1 62.08(2) . 2_665 ?
C1 S1 Fe1 113.8(2) . . ?
S1 Fe1 Te01 115.57(5) . . ?
S1 Fe1 Te02 117.39(5) . . ?
Te01 Fe1 Te02 104.33(3) . . ?
S1 Fe1 Te01 94.12(5) . 2_665 ?
Te01 Fe1 Te01 110.40(3) . 2_665 ?
Te02 Fe1 Te01 115.20(3) . 2_665 ?
S1 Fe1 Fe2 133.46(6) . 2_665 ?
Te01 Fe1 Fe2 109.19(3) . 2_665 ?
Te02 Fe1 Fe2 59.92(2) . 2_665 ?
Te01 Fe1 Fe2 57.65(2) 2_665 2_665 ?
S1 Fe1 Fe1 134.94(5) . 2_665 ?
Te01 Fe1 Fe1 59.22(2) . 2_665 ?
Te02 Fe1 Fe1 106.399(18) . 2_665 ?
Te01 Fe1 Fe1 55.96(3) 2_665 2_665 ?
Fe2 Fe1 Fe1 61.94(3) 2_665 2_665 ?
S1 Fe1 Fe2 162.97(5) . . ?
Te01 Fe1 Fe2 56.99(2) . . ?
Te02 Fe1 Fe2 56.32(2) . . ?
Te01 Fe1 Fe2 102.85(3) 2_665 . ?
Fe2 Fe1 Fe2 59.88(3) 2_665 . ?
Fe1 Fe1 Fe2 57.38(2) 2_665 . ?
C2 C1 C6 117.2(6) . . ?
C2 C1 S1 123.4(5) . . ?
C6 C1 S1 119.4(5) . . ?
Fe2 Te02 Fe1 67.13(2) . . ?
Fe2 Te02 Fe2 64.35(3) . 2_665 ?
Fe1 Te02 Fe2 62.65(2) . 2_665 ?
C7 S2 Fe2 111.4(2) . . ?
S2 Fe2 Te02 116.07(5) . . ?
S2 Fe2 Te01 119.41(5) . . ?
Te02 Fe2 Te01 103.88(3) . . ?
S2 Fe2 Te02 91.17(5) . 2_665 ?
Te02 Fe2 Te02 111.07(3) . 2_665 ?
Te01 Fe2 Te02 115.32(3) . 2_665 ?
S2 Fe2 Fe1 131.84(6) . 2_665 ?
Te02 Fe2 Fe1 109.48(3) . 2_665 ?
Te01 Fe2 Fe1 60.27(2) . 2_665 ?
Te02 Fe2 Fe1 57.43(2) 2_665 2_665 ?
S2 Fe2 Fe2 132.32(5) . 2_665 ?
Te02 Fe2 Fe2 59.15(3) . 2_665 ?
Te01 Fe2 Fe2 106.668(18) . 2_665 ?
Te02 Fe2 Fe2 56.50(3) 2_665 2_665 ?
Fe1 Fe2 Fe2 62.38(2) 2_665 2_665 ?
S2 Fe2 Fe1 165.06(6) . . ?
Te02 Fe2 Fe1 56.55(2) . . ?
Te01 Fe2 Fe1 56.24(2) . . ?
Te02 Fe2 Fe1 103.59(3) 2_665 . ?
Fe1 Fe2 Fe1 60.68(3) 2_665 . ?
Fe2 Fe2 Fe1 57.74(2) 2_665 . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.4(7) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C13 N007 C15 110.4(6) . . ?
C13 N007 C19 106.3(5) . . ?
C15 N007 C19 112.0(6) . . ?
C13 N007 C17 111.5(6) . . ?
C15 N007 C17 105.0(5) . . ?
C19 N007 C17 111.7(6) . . ?
C12 C7 C8 117.3(6) . . ?
C12 C7 S2 124.3(5) . . ?
C8 C7 S2 118.4(5) . . ?
C23 N008 C23 104.7(7) 2_665 . ?
C23 N008 C21 111.1(4) 2_665 2_665 ?
C23 N008 C21 112.1(4) . 2_665 ?
C23 N008 C21 112.1(4) 2_665 . ?
C23 N008 C21 111.1(4) . . ?
C21 N008 C21 105.8(7) 2_665 . ?
C9 C8 C7 121.0(8) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.8(9) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.5(7) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 N007 115.5(7) . . ?
C14 C13 H13A 108.4 . . ?
N007 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N007 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N007 115.5(7) . . ?
C16 C15 H15A 108.4 . . ?
N007 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
N007 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N007 115.3(6) . . ?
C18 C17 H17A 108.4 . . ?
N007 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
N007 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N007 114.7(6) . . ?
C20 C19 H19A 108.6 . . ?
N007 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N007 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N008 115.9(6) . . ?
C22 C21 H21A 108.3 . . ?
N008 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
N008 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N008 C23 C24 114.4(6) . . ?
N008 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N008 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.084

