# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1837831'
loop_
_audit_author_name
_audit_author_address
'Yahui Zhang'
;Dalian University of Techonology
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-09-30 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            'C24 H38 F6 Fe P Ru S3'
_chemical_formula_weight         724.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 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+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.867(2)
_cell_length_b                   20.073(2)
_cell_length_c                   18.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5896.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3577
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.61

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   0.825
_exptl_transmission_factor_max   0.875
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.322
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12234
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2702
_reflns_number_gt                2172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1456P)²+29.9874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2702
_refine_ls_number_parameters     190
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2248
_refine_ls_wR_factor_gt          0.2143
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.149
_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
Ru1 Ru 0.5000 0.30519(4) 0.55799(4) 0.0432(3) Uani 1 2 d S TU P A .
Fe1 Fe 0.5000 0.19231(6) 0.47960(7) 0.0409(4) Uani 1 2 d S TU P . .
P1 P 0.7500 0.06099(16) 0.7500 0.0620(8) Uani 1 2 d S TU P . .
S1 S 0.61092(11) 0.25549(9) 0.49831(11) 0.0541(5) Uani 1 1 d . U . . .
S3 S 0.5000 0.38121(16) 0.46454(19) 0.0763(9) Uani 1 2 d S TU P . .
C1 C 0.5445(5) 0.1173(4) 0.4133(4) 0.0573(17) Uani 1 1 d . U . . .
C2 C 0.5705(5) 0.1018(4) 0.4850(4) 0.0615(19) Uani 1 1 d . U . . .
C3 C 0.5000 0.0914(5) 0.5278(6) 0.059(3) Uani 1 2 d S TU P . .
C6 C 0.5999(6) 0.1254(5) 0.3491(5) 0.083(3) Uani 1 1 d . U . . .
H6A H 0.6579 0.1236 0.3639 0.125 Uiso 1 1 calc R U . . .
H6B H 0.5889 0.0903 0.3152 0.125 Uiso 1 1 calc R U . . .
H6C H 0.5889 0.1677 0.3267 0.125 Uiso 1 1 calc R U . . .
C7 C 0.6625(6) 0.0932(5) 0.5082(7) 0.098(3) Uani 1 1 d . U . . .
H7A H 0.6663 0.0580 0.5431 0.147 Uiso 1 1 calc R U . . .
H7B H 0.6824 0.1340 0.5293 0.147 Uiso 1 1 calc R U . . .
H7C H 0.6962 0.0823 0.4669 0.147 Uiso 1 1 calc R U . . .
C8 C 0.5000 0.0664(7) 0.6028(7) 0.101(5) Uani 1 2 d S TU P . .
H8A H 0.5569 0.0638 0.6202 0.151 Uiso 0.5 1 calc R U P . .
H8B H 0.4683 0.0962 0.6329 0.151 Uiso 0.5 1 calc R U P . .
H8C H 0.4748 0.0229 0.6042 0.151 Uiso 0.5 1 calc R U P . .
C11 C 0.5000 0.3833(8) 0.6415(8) 0.099(4) Uani 1 2 d S TU P A .
C12 C 0.5699(6) 0.3446(7) 0.6506(5) 0.092(3) Uani 1 1 d . U . . .
C13 C 0.5395(6) 0.2806(5) 0.6686(4) 0.082(3) Uani 1 1 d . U . . .
C16 C 0.5000 0.4567(10) 0.6265(16) 0.201(10) Uani 1 2 d S TU P A .
H16A H 0.5570 0.4722 0.6224 0.302 Uiso 0.5 1 calc R U P . .
H16B H 0.4705 0.4652 0.5822 0.302 Uiso 0.5 1 calc R U P . .
H16C H 0.4725 0.4796 0.6654 0.302 Uiso 0.5 1 calc R U P . .
C17 C 0.6540(10) 0.3765(11) 0.6491(10) 0.191(8) Uani 1 1 d . U . . .
H17A H 0.6967 0.3432 0.6562 0.287 Uiso 1 1 calc R U . . .
H17B H 0.6624 0.3978 0.6032 0.287 Uiso 1 1 calc R U . . .
H17C H 0.6575 0.4091 0.6869 0.287 Uiso 1 1 calc R U . . .
C18 C 0.5974(13) 0.2217(9) 0.6892(8) 0.178(7) Uani 1 1 d . U . . .
H18A H 0.6553 0.2350 0.6845 0.267 Uiso 1 1 calc R U . . .
H18B H 0.5865 0.2087 0.7382 0.267 Uiso 1 1 calc R U . . .
H18C H 0.5865 0.1848 0.6576 0.267 Uiso 1 1 calc R U . . .
C21' C 0.5608(17) 0.3392(14) 0.3915(14) 0.085(9) Uani 0.42(3) 1 d . U P A 1
H21A H 0.5248 0.3089 0.3659 0.102 Uiso 0.42(3) 1 d R U P A 1
H21B H 0.5798 0.3736 0.3593 0.102 Uiso 0.42(3) 1 d R U P A 1
C21 C 0.6061(13) 0.3723(10) 0.4231(12) 0.092(7) Uani 0.58(3) 1 d . U P A 2
H21C H 0.6465 0.3967 0.4513 0.111 Uiso 0.58(3) 1 d R U P A 2
H21D H 0.6046 0.3916 0.3757 0.111 Uiso 0.58(3) 1 d R U P A 2
C22 C 0.6311(8) 0.3071(5) 0.4175(6) 0.088(3) Uani 1 1 d . U . . .
H22A H 0.6736 0.3401 0.4292 0.106 Uiso 0.42(3) 1 calc R U P A 1
H22B H 0.6537 0.2789 0.3796 0.106 Uiso 0.42(3) 1 calc R U P A 1
H22C H 0.6910 0.3062 0.4072 0.106 Uiso 0.58(3) 1 calc R U P A 2
H22D H 0.6022 0.2872 0.3766 0.106 Uiso 0.58(3) 1 calc R U P A 2
F4 F 0.6511(4) 0.0606(4) 0.7533(4) 0.129(3) Uani 1 1 d . U . B 2
F1 F 0.7500 -0.0124(8) 0.7500 0.215(8) Uani 1 2 d S TU P B 2
F2 F 0.7496(8) 0.0353(7) 0.6683(6) 0.116(5) Uani 0.5 1 d D U P B 2
F3 F 0.7485(6) 0.1195(6) 0.6988(7) 0.223(6) Uani 1 1 d D U . C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C12 2.190(9) 12_655 ?
Ru1 C12 2.190(9) . ?
Ru1 C13 2.198(8) 12_655 ?
Ru1 C13 2.198(8) . ?
Ru1 C11 2.203(14) . ?
Ru1 S1 2.3050(19) 12_655 ?
Ru1 S1 2.3051(19) . ?
Ru1 S3 2.307(3) . ?
Ru1 Fe1 2.6907(15) . ?
Fe1 C1 2.066(7) . ?
Fe1 C1 2.066(7) 12_655 ?
Fe1 C2 2.136(7) 12_655 ?
Fe1 C2 2.136(7) . ?
Fe1 S1 2.197(2) 12_655 ?
Fe1 S1 2.197(2) . ?
Fe1 C3 2.214(10) . ?
P1 F1 1.473(17) . ?
P1 F3 1.510(10) . ?
P1 F3 1.510(10) 7_646 ?
P1 F4 1.571(7) 7_646 ?
P1 F4 1.571(7) . ?
P1 F2 1.599(10) . ?
P1 F2 1.599(10) 7_646 ?
S1 C22 1.848(10) . ?
S3 C21' 1.86(2) 12_655 ?
S3 C21' 1.86(2) . ?
S3 C21 1.858(18) 12_655 ?
S3 C21 1.858(18) . ?
C1 C1 1.411(15) 12_655 ?
C1 C2 1.424(11) . ?
C1 C6 1.488(11) . ?
C2 C3 1.387(10) . ?
C2 C7 1.532(12) . ?
C3 C2 1.387(10) 12_655 ?
C3 C8 1.476(16) . ?
C11 C12 1.365(14) 12_655 ?
C11 C12 1.365(14) . ?
C11 C16 1.50(2) . ?
C12 C13 1.411(15) . ?
C12 C17 1.481(15) . ?
C13 C13 1.25(2) 12_655 ?
C13 C18 1.545(15) . ?
C21' C22 1.38(3) . ?
C21' C21' 1.93(6) 12_655 ?
C21 C22 1.37(2) . ?

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
C12 Ru1 C12 60.8(5) 12_655 . ?
C12 Ru1 C13 37.5(4) 12_655 12_655 ?
C12 Ru1 C13 59.7(4) . 12_655 ?
C12 Ru1 C13 59.7(4) 12_655 . ?
C12 Ru1 C13 37.5(4) . . ?
C13 Ru1 C13 33.2(5) 12_655 . ?
C12 Ru1 C11 36.2(4) 12_655 . ?
C12 Ru1 C11 36.2(4) . . ?
C13 Ru1 C11 60.4(5) 12_655 . ?
C13 Ru1 C11 60.4(5) . . ?
C12 Ru1 S1 98.3(3) 12_655 12_655 ?
C12 Ru1 S1 156.7(3) . 12_655 ?
C13 Ru1 S1 97.6(2) 12_655 12_655 ?
C13 Ru1 S1 124.6(3) . 12_655 ?
C11 Ru1 S1 130.14(5) . 12_655 ?
C12 Ru1 S1 156.7(3) 12_655 . ?
C12 Ru1 S1 98.3(3) . . ?
C13 Ru1 S1 124.6(3) 12_655 . ?
C13 Ru1 S1 97.6(2) . . ?
C11 Ru1 S1 130.14(6) . . ?
S1 Ru1 S1 99.55(10) 12_655 . ?
C12 Ru1 S3 110.4(4) 12_655 . ?
C12 Ru1 S3 110.4(4) . . ?
C13 Ru1 S3 147.9(3) 12_655 . ?
C13 Ru1 S3 147.9(3) . . ?
C11 Ru1 S3 93.2(5) . . ?
S1 Ru1 S3 85.80(8) 12_655 . ?
S1 Ru1 S3 85.81(8) . . ?
C12 Ru1 Fe1 136.6(4) 12_655 . ?
C12 Ru1 Fe1 136.6(4) . . ?
C13 Ru1 Fe1 108.3(2) 12_655 . ?
C13 Ru1 Fe1 108.3(2) . . ?
C11 Ru1 Fe1 168.0(4) . . ?
S1 Ru1 Fe1 51.47(5) 12_655 . ?
S1 Ru1 Fe1 51.47(5) . . ?
S3 Ru1 Fe1 98.78(10) . . ?
C1 Fe1 C1 39.9(4) . 12_655 ?
C1 Fe1 C2 65.6(3) . 12_655 ?
C1 Fe1 C2 39.6(3) 12_655 12_655 ?
C1 Fe1 C2 39.6(3) . . ?
C1 Fe1 C2 65.6(3) 12_655 . ?
C2 Fe1 C2 63.1(5) 12_655 . ?
C1 Fe1 S1 142.0(2) . 12_655 ?
C1 Fe1 S1 103.9(2) 12_655 12_655 ?
C2 Fe1 S1 93.7(2) 12_655 12_655 ?
C2 Fe1 S1 154.6(2) . 12_655 ?
C1 Fe1 S1 103.9(2) . . ?
C1 Fe1 S1 142.0(2) 12_655 . ?
C2 Fe1 S1 154.6(2) 12_655 . ?
C2 Fe1 S1 93.7(2) . . ?
S1 Fe1 S1 106.48(11) 12_655 . ?
C1 Fe1 C3 64.7(3) . . ?
C1 Fe1 C3 64.7(3) 12_655 . ?
C2 Fe1 C3 37.1(3) 12_655 . ?
C2 Fe1 C3 37.1(3) . . ?
S1 Fe1 C3 117.69(14) 12_655 . ?
S1 Fe1 C3 117.69(14) . . ?
C1 Fe1 Ru1 159.0(2) . . ?
C1 Fe1 Ru1 159.0(2) 12_655 . ?
C2 Fe1 Ru1 133.8(2) 12_655 . ?
C2 Fe1 Ru1 133.8(2) . . ?
S1 Fe1 Ru1 55.17(6) 12_655 . ?
S1 Fe1 Ru1 55.17(6) . . ?
C3 Fe1 Ru1 123.6(3) . . ?
F1 P1 F3 141.1(6) . . ?
F1 P1 F3 141.1(6) . 7_646 ?
F3 P1 F3 77.9(11) . 7_646 ?
F1 P1 F4 89.7(3) . 7_646 ?
F3 P1 F4 89.7(5) . 7_646 ?
F3 P1 F4 90.7(5) 7_646 7_646 ?
F1 P1 F4 89.7(3) . . ?
F3 P1 F4 90.7(5) . . ?
F3 P1 F4 89.7(5) 7_646 . ?
F4 P1 F4 179.5(7) 7_646 . ?
F1 P1 F2 71.2(6) . . ?
F3 P1 F2 69.9(5) . . ?
F3 P1 F2 147.8(10) 7_646 . ?
F4 P1 F2 88.0(5) 7_646 . ?
F4 P1 F2 91.8(5) . . ?
F1 P1 F2 71.2(6) . 7_646 ?
F3 P1 F2 147.8(10) . 7_646 ?
F3 P1 F2 69.9(5) 7_646 7_646 ?
F4 P1 F2 91.8(5) 7_646 7_646 ?
F4 P1 F2 88.0(5) . 7_646 ?
F2 P1 F2 142.3(11) . 7_646 ?
C22 S1 Fe1 109.6(4) . . ?
C22 S1 Ru1 106.1(4) . . ?
Fe1 S1 Ru1 73.36(6) . . ?
C21' S3 C21' 62.4(19) 12_655 . ?
C21 S3 C21 129.9(16) 12_655 . ?
C21' S3 Ru1 104.2(8) 12_655 . ?
C21' S3 Ru1 104.2(8) . . ?
C21 S3 Ru1 104.2(6) 12_655 . ?
C21 S3 Ru1 104.2(6) . . ?
C1 C1 C2 106.8(5) 12_655 . ?
C1 C1 C6 126.3(5) 12_655 . ?
C2 C1 C6 126.6(8) . . ?
C1 C1 Fe1 70.0(2) 12_655 . ?
C2 C1 Fe1 72.9(4) . . ?
C6 C1 Fe1 126.7(6) . . ?
C3 C2 C1 109.4(7) . . ?
C3 C2 C7 126.2(8) . . ?
C1 C2 C7 124.3(8) . . ?
C3 C2 Fe1 74.5(5) . . ?
C1 C2 Fe1 67.6(4) . . ?
C7 C2 Fe1 127.4(6) . . ?
C2 C3 C2 107.4(10) 12_655 . ?
C2 C3 C8 126.1(5) 12_655 . ?
C2 C3 C8 126.1(5) . . ?
C2 C3 Fe1 68.4(5) 12_655 . ?
C2 C3 Fe1 68.4(5) . . ?
C8 C3 Fe1 133.7(8) . . ?
C12 C11 C12 108.7(15) 12_655 . ?
C12 C11 C16 125.7(7) 12_655 . ?
C12 C11 C16 125.7(7) . . ?
C12 C11 Ru1 71.4(7) 12_655 . ?
C12 C11 Ru1 71.4(7) . . ?
C16 C11 Ru1 124.8(15) . . ?
C11 C12 C13 105.7(10) . . ?
C11 C12 C17 118.9(14) . . ?
C13 C12 C17 134.8(14) . . ?
C11 C12 Ru1 72.4(7) . . ?
C13 C12 Ru1 71.6(5) . . ?
C17 C12 Ru1 126.7(9) . . ?
C13 C13 C12 109.9(6) 12_655 . ?
C13 C13 C18 126.5(10) 12_655 . ?
C12 C13 C18 123.5(13) . . ?
C13 C13 Ru1 73.4(3) 12_655 . ?
C12 C13 Ru1 70.9(5) . . ?
C18 C13 Ru1 124.8(7) . . ?
C22 C21' S3 112.2(17) . . ?
C22 C21' C21' 144.2(12) . 12_655 ?
S3 C21' C21' 58.8(9) . 12_655 ?
C22 C21 S3 112.6(12) . . ?
C21 C22 S1 115.0(10) . . ?
C21' C22 S1 113.9(12) . . ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1869707'
loop_
_audit_author_name
_audit_author_address
'Yahui Zhang'
;Dalian University of Techonology
China
;
_audit_update_record             
;
2018-09-25 deposited with the CCDC.	2019-09-30 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            'C14 H23 Co S3'
_chemical_formula_weight         346.43

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.1028(9)
_cell_length_b                   8.6112(6)
_cell_length_c                   14.2219(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.5506(13)
_cell_angle_gamma                90
_cell_volume                     1572.17(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   0.825
_exptl_transmission_factor_max   0.875
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.471
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15180
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.781
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2755
_reflns_number_gt                2517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0427P)²+2.0415P] 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         2755
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Co1 Co 0.24630(2) 0.16174(4) 0.33560(2) 0.01642(13) Uani 1 1 d . . . . .
S1 S 0.20190(5) 0.41401(7) 0.32159(5) 0.02450(18) Uani 1 1 d . . . . .
S3 S 0.39711(5) 0.22107(8) 0.29487(5) 0.02451(17) Uani 1 1 d . . . . .
S2 S 0.32045(5) 0.18492(8) 0.49167(5) 0.02601(18) Uani 1 1 d . . . . .
C2 C 0.2114(2) -0.0076(3) 0.22716(18) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.2664(2) 0.4594(3) 0.22344(19) 0.0292(6) Uani 1 1 d . . . . .
H12A H 0.2338 0.3994 0.1658 0.035 Uiso 1 1 calc R U . . .
H12B H 0.2579 0.5712 0.2078 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0956(2) 0.0803(3) 0.3174(2) 0.0298(6) Uani 1 1 d . . . . .
C14 C 0.4271(2) 0.3137(3) 0.4828(2) 0.0291(6) Uani 1 1 d . . . . .
H14A H 0.3999 0.4185 0.4630 0.035 Uiso 1 1 calc R U . . .
H14B H 0.4748 0.3226 0.5461 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2382(2) -0.0772(3) 0.3206(2) 0.0287(6) Uani 1 1 d . . . . .
C13 C 0.4850(2) 0.2499(4) 0.4102(2) 0.0326(6) Uani 1 1 d . . . . .
H13A H 0.5176 0.1496 0.4334 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5411 0.3228 0.4023 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1240(2) 0.0889(3) 0.22509(18) 0.0241(6) Uani 1 1 d . . . . .
C5 C 0.1651(2) -0.0258(3) 0.37430(19) 0.0321(7) Uani 1 1 d . . . . .
C11 C 0.3807(2) 0.4205(3) 0.2500(2) 0.0301(6) Uani 1 1 d . . . . .
H11A H 0.4161 0.4932 0.2999 0.036 Uiso 1 1 calc R U . . .
H11B H 0.4128 0.4316 0.1930 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0656(3) 0.1758(4) 0.1410(2) 0.0427(8) Uani 1 1 d . . . . .
H8A H 0.0084 0.2334 0.1599 0.064 Uiso 1 1 calc R U . . .
H8B H 0.1126 0.2487 0.1181 0.064 Uiso 1 1 calc R U . . .
H8C H 0.0372 0.1026 0.0896 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3271(3) -0.1861(3) 0.3561(3) 0.0523(10) Uani 1 1 d . . . . .
H6A H 0.3664 -0.2035 0.3053 0.078 Uiso 1 1 calc R U . . .
H6B H 0.3731 -0.1405 0.4122 0.078 Uiso 1 1 calc R U . . .
H6C H 0.2998 -0.2853 0.3742 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2629(3) -0.0389(4) 0.1447(2) 0.0445(8) Uani 1 1 d . . . . .
H7A H 0.3218 -0.1096 0.1651 0.067 Uiso 1 1 calc R U . . .
H7B H 0.2127 -0.0866 0.0923 0.067 Uiso 1 1 calc R U . . .
H7C H 0.2881 0.0589 0.1225 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0060(2) 0.1635(4) 0.3454(3) 0.0528(10) Uani 1 1 d . . . . .
H9A H -0.0283 0.2293 0.2921 0.079 Uiso 1 1 calc R U . . .
H9B H -0.0440 0.0875 0.3606 0.079 Uiso 1 1 calc R U . . .
H9C H 0.0315 0.2283 0.4019 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1591(3) -0.0807(5) 0.4732(2) 0.0622(12) Uani 1 1 d . . . . .
H10A H 0.1017 -0.0275 0.4948 0.093 Uiso 1 1 calc R U . . .
H10B H 0.1468 -0.1930 0.4720 0.093 Uiso 1 1 calc R U . . .
H10C H 0.2248 -0.0574 0.5175 0.093 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
Co1 C4 2.062(3) . ?
Co1 C5 2.069(3) . ?
Co1 C1 2.069(3) . ?
Co1 C3 2.103(2) . ?
Co1 C2 2.105(2) . ?
Co1 S3 2.2270(7) . ?
Co1 S2 2.2465(7) . ?
Co1 S1 2.2474(7) . ?
S1 C12 1.814(3) . ?
S3 C13 1.822(3) . ?
S3 C11 1.830(3) . ?
S2 C14 1.808(3) . ?
C2 C3 1.410(4) . ?
C2 C1 1.436(4) . ?
C2 C7 1.491(4) . ?
C12 C11 1.507(4) . ?
C4 C5 1.422(4) . ?
C4 C3 1.437(4) . ?
C4 C9 1.497(4) . ?
C14 C13 1.503(4) . ?
C1 C5 1.412(4) . ?
C1 C6 1.502(4) . ?
C3 C8 1.486(4) . ?
C5 C10 1.501(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
C4 Co1 C5 40.27(12) . . ?
C4 Co1 C1 67.73(12) . . ?
C5 Co1 C1 39.89(12) . . ?
C4 Co1 C3 40.34(11) . . ?
C5 Co1 C3 67.06(10) . . ?
C1 Co1 C3 67.09(10) . . ?
C4 Co1 C2 67.08(11) . . ?
C5 Co1 C2 66.81(11) . . ?
C1 Co1 C2 40.22(10) . . ?
C3 Co1 C2 39.16(10) . . ?
C4 Co1 S3 157.31(8) . . ?
C5 Co1 S3 141.16(9) . . ?
C1 Co1 S3 103.35(8) . . ?
C3 Co1 S3 117.21(8) . . ?
C2 Co1 S3 92.43(7) . . ?
C4 Co1 S2 111.57(8) . . ?
C5 Co1 S2 87.15(8) . . ?
C1 Co1 S2 101.16(8) . . ?
C3 Co1 S2 151.51(8) . . ?
C2 Co1 S2 140.63(8) . . ?
S3 Co1 S2 90.34(3) . . ?
C4 Co1 S1 95.35(9) . . ?
C5 Co1 S1 129.82(9) . . ?
C1 Co1 S1 160.92(8) . . ?
C3 Co1 S1 94.42(7) . . ?
C2 Co1 S1 126.16(7) . . ?
S3 Co1 S1 89.00(3) . . ?
S2 Co1 S1 93.14(3) . . ?
C12 S1 Co1 97.12(9) . . ?
C13 S3 C11 101.26(14) . . ?
C13 S3 Co1 103.36(9) . . ?
C11 S3 Co1 104.94(9) . . ?
C14 S2 Co1 99.97(9) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 C7 125.7(3) . . ?
C1 C2 C7 125.9(3) . . ?
C3 C2 Co1 70.36(14) . . ?
C1 C2 Co1 68.56(14) . . ?
C7 C2 Co1 129.5(2) . . ?
C11 C12 S1 110.65(18) . . ?
C5 C4 C3 107.5(2) . . ?
C5 C4 C9 127.1(3) . . ?
C3 C4 C9 125.4(3) . . ?
C5 C4 Co1 70.11(15) . . ?
C3 C4 Co1 71.39(15) . . ?
C9 C4 Co1 125.9(2) . . ?
C13 C14 S2 109.08(19) . . ?
C5 C1 C2 107.6(2) . . ?
C5 C1 C6 125.3(3) . . ?
C2 C1 C6 127.1(3) . . ?
C5 C1 Co1 70.02(16) . . ?
C2 C1 Co1 71.22(14) . . ?
C6 C1 Co1 124.5(2) . . ?
C14 C13 S3 110.70(19) . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 C8 126.8(3) . . ?
C4 C3 C8 125.2(3) . . ?
C2 C3 Co1 70.48(14) . . ?
C4 C3 Co1 68.28(14) . . ?
C8 C3 Co1 130.06(19) . . ?
C1 C5 C4 108.7(2) . . ?
C1 C5 C10 125.3(3) . . ?
C4 C5 C10 126.0(3) . . ?
C1 C5 Co1 70.08(15) . . ?
C4 C5 Co1 69.61(15) . . ?
C10 C5 Co1 128.4(2) . . ?
C12 C11 S3 109.70(18) . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1837835'
loop_
_audit_author_name
_audit_author_address
'Yahui Zhang'
;Dalian University of Techonology
China
;
_audit_update_record             
;
2018-08-17 deposited with the CCDC.	2019-09-30 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            'C30 H43 F6 Fe P Ru S4'
_chemical_formula_weight         833.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3616(6)
_cell_length_b                   13.9373(6)
_cell_length_c                   16.9737(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.0564(10)
_cell_angle_gamma                90
_cell_volume                     3355.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   0.825
_exptl_transmission_factor_max   0.876
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.234
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            42738
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5908
_reflns_number_gt                5394
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0658P)²+14.2067P] 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         5908
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1336
_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
Ru1 Ru 0.73840(2) 0.15162(3) 0.07529(2) 0.02573(14) Uani 1 1 d . . . . .
Fe1 Fe 0.82676(4) 0.23882(4) -0.04324(3) 0.02323(15) Uani 1 1 d . . . . .
S1 S 0.71473(7) 0.30123(7) 0.01766(6) 0.02323(15) Uani 1 1 d . . . . .
S2 S 0.88542(7) 0.12360(7) 0.04049(6) 0.02323(15) Uani 1 1 d . . . . .
S3 S 0.92869(9) 0.34176(9) 0.02492(8) 0.0385(3) Uani 1 1 d . . . . .
S4 S 0.79541(10) 0.21733(10) 0.20354(7) 0.0395(3) Uani 1 1 d . . . . .
P1 P 0.73641(11) 0.67736(11) -0.08260(11) 0.0501(4) Uani 1 1 d . . . . .
C13 C 0.5976(3) 0.1286(4) 0.1085(3) 0.0348(11) Uani 1 1 d . . . . .
C5 C 0.9112(4) 0.2221(4) -0.1335(3) 0.0381(11) Uani 1 1 d . . . . .
C27 C 0.8821(4) 0.1578(4) 0.3481(3) 0.0416(12) Uani 1 1 d . . . . .
H27A H 0.8561 0.2141 0.3662 0.050 Uiso 1 1 calc R U . . .
F5 F 0.6613(3) 0.7340(3) -0.0423(3) 0.0706(11) Uani 1 1 d . . . . .
C19 C 0.5239(4) 0.1613(4) -0.0381(3) 0.0416(12) Uani 1 1 d . . . . .
H19A H 0.5322 0.1374 -0.0902 0.062 Uiso 1 1 calc R U . . .
H19B H 0.4597 0.1495 -0.0296 0.062 Uiso 1 1 calc R U . . .
H19C H 0.5365 0.2297 -0.0353 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8658(4) 0.1357(4) 0.2674(3) 0.0348(11) Uani 1 1 d . . . . .
F3 F 0.6978(3) 0.5793(3) -0.0538(3) 0.0819(13) Uani 1 1 d . . . . .
C4 C 0.8397(4) 0.1508(4) -0.1451(3) 0.0366(12) Uani 1 1 d . . . . .
C17 C 0.6655(5) 0.0333(6) 0.2360(4) 0.070(2) Uani 1 1 d . . . . .
H17A H 0.6361 0.0845 0.2620 0.104 Uiso 1 1 calc R U . . .
H17B H 0.6347 -0.0270 0.2439 0.104 Uiso 1 1 calc R U . . .
H17C H 0.7317 0.0291 0.2588 0.104 Uiso 1 1 calc R U . . .
C2 C 0.7687(5) 0.2974(5) -0.1587(3) 0.0489(15) Uani 1 1 d . . . . .
C8 C 0.6578(6) 0.1544(8) -0.1952(4) 0.094(3) Uani 1 1 d . . . . .
H8A H 0.6617 0.0851 -0.1906 0.140 Uiso 1 1 calc R U . . .
H8B H 0.6094 0.1779 -0.1662 0.140 Uiso 1 1 calc R U . . .
H8C H 0.6419 0.1720 -0.2510 0.140 Uiso 1 1 calc R U . . .
C29 C 0.9038(4) 0.0508(4) 0.2435(3) 0.0392(12) Uani 1 1 d . . . . .
H29A H 0.8931 0.0337 0.1893 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5905(3) 0.1112(3) 0.0246(3) 0.0316(10) Uani 1 1 d . . . . .
C15 C 0.6488(4) 0.0303(4) 0.0134(3) 0.0384(11) Uani 1 1 d . . . . .
C3 C 0.7520(4) 0.1984(5) -0.1607(3) 0.0441(13) Uani 1 1 d . . . . .
C30 C 0.9571(4) -0.0089(4) 0.2981(3) 0.0422(12) Uani 1 1 d . . . . .
H30A H 0.9819 -0.0661 0.2806 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9886(4) 0.1792(5) 0.1011(3) 0.0480(14) Uani 1 1 d . . . . .
H22A H 1.0023 0.1452 0.1521 0.058 Uiso 1 1 calc R U . . .
H22B H 1.0432 0.1714 0.0736 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9763(4) 0.2835(5) 0.1172(3) 0.0534(15) Uani 1 1 d . . . . .
H21A H 1.0372 0.3121 0.1392 0.064 Uiso 1 1 calc R U . . .
H21B H 0.9334 0.2916 0.1562 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6565(4) 0.0541(4) 0.1481(3) 0.0443(13) Uani 1 1 d . . . . .
C1 C 0.8652(5) 0.3131(4) -0.1449(3) 0.0443(13) Uani 1 1 d . . . . .
C26 C 0.9360(4) 0.0982(4) 0.4022(3) 0.0475(14) Uani 1 1 d . . . . .
H26A H 0.9468 0.1150 0.4565 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9741(4) 0.0149(4) 0.3780(3) 0.0461(13) Uani 1 1 d . . . . .
H25A H 1.0109 -0.0251 0.4152 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7494(5) -0.0925(4) 0.1049(5) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.7697 -0.1002 0.1618 0.105 Uiso 1 1 calc R U . . .
H16B H 0.7123 -0.1478 0.0843 0.105 Uiso 1 1 calc R U . . .
H16C H 0.8042 -0.0871 0.0783 0.105 Uiso 1 1 calc R U . . .
C11 C 0.6901(4) -0.0028(4) 0.0898(4) 0.0434(13) Uani 1 1 d . . . . .
F6 F 0.7763(5) 0.7722(4) -0.1111(6) 0.171(4) Uani 1 1 d . . . . .
F4 F 0.6651(6) 0.6673(6) -0.1615(3) 0.133(2) Uani 1 1 d . . . . .
F2 F 0.8137(4) 0.6179(4) -0.1185(5) 0.134(3) Uani 1 1 d . . . . .
C6 C 0.9145(8) 0.4079(6) -0.1506(5) 0.096(3) Uani 1 1 d . . . . .
H6A H 0.9821 0.3987 -0.1379 0.145 Uiso 1 1 calc R U . . .
H6B H 0.8987 0.4330 -0.2043 0.145 Uiso 1 1 calc R U . . .
H6C H 0.8943 0.4530 -0.1131 0.145 Uiso 1 1 calc R U . . .
F1 F 0.8065(4) 0.6825(6) -0.0042(5) 0.161(3) Uani 1 1 d . . . . .
C24 C 0.7671(4) 0.4023(3) 0.0795(3) 0.0403(12) Uani 1 1 d . . . . .
H24A H 0.7217 0.4553 0.0754 0.048 Uiso 1 1 calc R U . . .
H24B H 0.7796 0.3820 0.1355 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8564(4) 0.4371(4) 0.0552(4) 0.0513(14) Uani 1 1 d . . . . .
H23A H 0.8928 0.4719 0.1000 0.062 Uiso 1 1 calc R U . . .
H23B H 0.8411 0.4823 0.0109 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5457(4) 0.2025(5) 0.1487(4) 0.0566(16) Uani 1 1 d . . . . .
H18A H 0.5644 0.1980 0.2060 0.085 Uiso 1 1 calc R U . . .
H18B H 0.5606 0.2659 0.1308 0.085 Uiso 1 1 calc R U . . .
H18C H 0.4784 0.1914 0.1353 0.085 Uiso 1 1 calc R U . . .
C20 C 0.6507(5) -0.0260(4) -0.0614(4) 0.0566(16) Uani 1 1 d . . . . .
H20A H 0.6185 0.0098 -0.1067 0.085 Uiso 1 1 calc R U . . .
H20B H 0.7155 -0.0373 -0.0684 0.085 Uiso 1 1 calc R U . . .
H20C H 0.6191 -0.0870 -0.0577 0.085 Uiso 1 1 calc R U . . .
C9 C 0.8579(6) 0.0454(5) -0.1503(4) 0.069(2) Uani 1 1 d . . . . .
H9A H 0.9249 0.0332 -0.1363 0.104 Uiso 1 1 calc R U . . .
H9B H 0.8241 0.0113 -0.1138 0.104 Uiso 1 1 calc R U . . .
H9C H 0.8364 0.0234 -0.2044 0.104 Uiso 1 1 calc R U . . .
C10 C 1.0142(4) 0.2045(7) -0.1214(4) 0.072(2) Uani 1 1 d . . . . .
H10A H 1.0474 0.2653 -0.1149 0.107 Uiso 1 1 calc R U . . .
H10B H 1.0320 0.1657 -0.0739 0.107 Uiso 1 1 calc R U . . .
H10C H 1.0308 0.1710 -0.1673 0.107 Uiso 1 1 calc R U . . .
C7 C 0.6926(7) 0.3732(7) -0.1782(4) 0.094(3) Uani 1 1 d . . . . .
H7A H 0.6311 0.3429 -0.1850 0.141 Uiso 1 1 calc R U . . .
H7B H 0.6974 0.4193 -0.1349 0.141 Uiso 1 1 calc R U . . .
H7C H 0.7008 0.4059 -0.2271 0.141 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
Ru1 C13 2.206(5) . ?
Ru1 C14 2.235(5) . ?
Ru1 C15 2.278(5) . ?
Ru1 C12 2.284(5) . ?
Ru1 C11 2.287(5) . ?
Ru1 S1 2.3056(11) . ?
Ru1 S2 2.3135(11) . ?
Ru1 S4 2.3847(13) . ?
Ru1 Fe1 2.8177(7) . ?
Fe1 C5 2.111(5) . ?
Fe1 C4 2.152(4) . ?
Fe1 C1 2.157(5) . ?
Fe1 C2 2.165(5) . ?
Fe1 C3 2.184(5) . ?
Fe1 S2 2.2208(12) . ?
Fe1 S1 2.2220(12) . ?
Fe1 S3 2.2376(14) . ?
S1 C24 1.845(5) . ?
S2 C22 1.837(6) . ?
S3 C21 1.802(6) . ?
S3 C23 1.810(6) . ?
S4 C28 1.774(5) . ?
P1 F1 1.539(7) . ?
P1 F6 1.549(5) . ?
P1 F4 1.559(6) . ?
P1 F5 1.577(4) . ?
P1 F3 1.581(4) . ?
P1 F2 1.581(4) . ?
C13 C14 1.433(7) . ?
C13 C12 1.437(7) . ?
C13 C18 1.497(8) . ?
C5 C4 1.421(8) . ?
C5 C1 1.430(8) . ?
C5 C10 1.482(8) . ?
C27 C26 1.382(8) . ?
C27 C28 1.387(7) . ?
C19 C14 1.488(7) . ?
C28 C29 1.390(7) . ?
C4 C3 1.410(8) . ?
C4 C9 1.497(8) . ?
C17 C12 1.507(8) . ?
C2 C1 1.386(9) . ?
C2 C3 1.400(9) . ?
C2 C7 1.519(8) . ?
C8 C3 1.517(9) . ?
C29 C30 1.383(7) . ?
C14 C15 1.434(7) . ?
C15 C11 1.415(8) . ?
C15 C20 1.497(8) . ?
C30 C25 1.381(8) . ?
C22 C21 1.494(9) . ?
C12 C11 1.411(9) . ?
C1 C6 1.509(9) . ?
C26 C25 1.373(8) . ?
C16 C11 1.512(8) . ?
C24 C23 1.489(8) . ?

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
C13 Ru1 C14 37.64(18) . . ?
C13 Ru1 C15 62.38(19) . . ?
C14 Ru1 C15 37.05(18) . . ?
C13 Ru1 C12 37.29(19) . . ?
C14 Ru1 C12 61.24(18) . . ?
C15 Ru1 C12 60.4(2) . . ?
C13 Ru1 C11 62.0(2) . . ?
C14 Ru1 C11 61.17(18) . . ?
C15 Ru1 C11 36.1(2) . . ?
C12 Ru1 C11 36.0(2) . . ?
C13 Ru1 S1 99.20(14) . . ?
C14 Ru1 S1 89.83(12) . . ?
C15 Ru1 S1 116.15(14) . . ?
C12 Ru1 S1 135.54(15) . . ?
C11 Ru1 S1 150.46(14) . . ?
C13 Ru1 S2 161.93(15) . . ?
C14 Ru1 S2 135.18(13) . . ?
C15 Ru1 S2 103.22(13) . . ?
C12 Ru1 S2 127.32(15) . . ?
C11 Ru1 S2 99.97(14) . . ?
S1 Ru1 S2 97.12(4) . . ?
C13 Ru1 S4 91.12(14) . . ?
C14 Ru1 S4 128.13(13) . . ?
C15 Ru1 S4 142.53(14) . . ?
C12 Ru1 S4 82.36(16) . . ?
C11 Ru1 S4 109.26(16) . . ?
S1 Ru1 S4 92.66(4) . . ?
S2 Ru1 S4 95.85(4) . . ?
C13 Ru1 Fe1 141.16(13) . . ?
C14 Ru1 Fe1 109.96(12) . . ?
C15 Ru1 Fe1 106.01(13) . . ?
C12 Ru1 Fe1 166.22(16) . . ?
C11 Ru1 Fe1 131.39(16) . . ?
S1 Ru1 Fe1 50.20(3) . . ?
S2 Ru1 Fe1 50.12(3) . . ?
S4 Ru1 Fe1 110.95(4) . . ?
C5 Fe1 C4 38.9(2) . . ?
C5 Fe1 C1 39.1(2) . . ?
C4 Fe1 C1 64.3(2) . . ?
C5 Fe1 C2 64.4(2) . . ?
C4 Fe1 C2 63.7(2) . . ?
C1 Fe1 C2 37.4(2) . . ?
C5 Fe1 C3 64.2(2) . . ?
C4 Fe1 C3 38.0(2) . . ?
C1 Fe1 C3 62.9(2) . . ?
C2 Fe1 C3 37.6(2) . . ?
C5 Fe1 S2 100.44(15) . . ?
C4 Fe1 S2 91.71(14) . . ?
C1 Fe1 S2 137.74(17) . . ?
C2 Fe1 S2 154.84(17) . . ?
C3 Fe1 S2 118.68(17) . . ?
C5 Fe1 S1 157.15(15) . . ?
C4 Fe1 S1 139.22(16) . . ?
C1 Fe1 S1 118.63(16) . . ?
C2 Fe1 S1 94.00(15) . . ?
C3 Fe1 S1 103.76(16) . . ?
S2 Fe1 S1 102.41(4) . . ?
C5 Fe1 S3 92.42(16) . . ?
C4 Fe1 S3 130.47(16) . . ?
C1 Fe1 S3 82.93(16) . . ?
C2 Fe1 S3 110.71(19) . . ?
C3 Fe1 S3 145.59(16) . . ?
S2 Fe1 S3 88.93(5) . . ?
S1 Fe1 S3 88.35(5) . . ?
C5 Fe1 Ru1 147.69(15) . . ?
C4 Fe1 Ru1 115.67(14) . . ?
C1 Fe1 Ru1 168.19(17) . . ?
C2 Fe1 Ru1 131.03(18) . . ?
C3 Fe1 Ru1 109.17(15) . . ?
S2 Fe1 Ru1 53.07(3) . . ?
S1 Fe1 Ru1 52.86(3) . . ?
S3 Fe1 Ru1 103.82(4) . . ?
C24 S1 Fe1 107.69(19) . . ?
C24 S1 Ru1 115.43(17) . . ?
Fe1 S1 Ru1 76.95(4) . . ?
C22 S2 Fe1 104.15(19) . . ?
C22 S2 Ru1 118.3(2) . . ?
Fe1 S2 Ru1 76.81(4) . . ?
C21 S3 C23 103.9(3) . . ?
C21 S3 Fe1 106.8(2) . . ?
C23 S3 Fe1 105.1(2) . . ?
C28 S4 Ru1 113.11(17) . . ?
F1 P1 F6 90.4(5) . . ?
F1 P1 F4 177.4(5) . . ?
F6 P1 F4 92.0(5) . . ?
F1 P1 F5 90.0(4) . . ?
F6 P1 F5 91.2(3) . . ?
F4 P1 F5 90.9(3) . . ?
F1 P1 F3 89.2(4) . . ?
F6 P1 F3 178.7(3) . . ?
F4 P1 F3 88.4(3) . . ?
F5 P1 F3 90.1(2) . . ?
F1 P1 F2 87.4(4) . . ?
F6 P1 F2 90.6(3) . . ?
F4 P1 F2 91.6(4) . . ?
F5 P1 F2 176.9(4) . . ?
F3 P1 F2 88.1(3) . . ?
C14 C13 C12 106.6(5) . . ?
C14 C13 C18 127.4(5) . . ?
C12 C13 C18 125.6(5) . . ?
C14 C13 Ru1 72.3(3) . . ?
C12 C13 Ru1 74.3(3) . . ?
C18 C13 Ru1 124.0(4) . . ?
C4 C5 C1 107.0(5) . . ?
C4 C5 C10 126.0(6) . . ?
C1 C5 C10 126.6(6) . . ?
C4 C5 Fe1 72.1(3) . . ?
C1 C5 Fe1 72.2(3) . . ?
C10 C5 Fe1 126.3(4) . . ?
C26 C27 C28 120.8(5) . . ?
C27 C28 C29 117.7(5) . . ?
C27 C28 S4 116.9(4) . . ?
C29 C28 S4 125.4(4) . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 C9 127.5(6) . . ?
C5 C4 C9 124.4(6) . . ?
C3 C4 Fe1 72.3(3) . . ?
C5 C4 Fe1 69.0(3) . . ?
C9 C4 Fe1 130.2(4) . . ?
C1 C2 C3 108.9(5) . . ?
C1 C2 C7 126.3(7) . . ?
C3 C2 C7 124.4(7) . . ?
C1 C2 Fe1 71.0(3) . . ?
C3 C2 Fe1 72.0(3) . . ?
C7 C2 Fe1 128.4(4) . . ?
C30 C29 C28 121.2(5) . . ?
C13 C14 C15 108.2(4) . . ?
C13 C14 C19 124.6(5) . . ?
C15 C14 C19 126.7(5) . . ?
C13 C14 Ru1 70.1(3) . . ?
C15 C14 Ru1 73.1(3) . . ?
C19 C14 Ru1 128.4(3) . . ?
C11 C15 C14 107.7(5) . . ?
C11 C15 C20 123.1(5) . . ?
C14 C15 C20 127.8(5) . . ?
C11 C15 Ru1 72.3(3) . . ?
C14 C15 Ru1 69.8(3) . . ?
C20 C15 Ru1 134.1(4) . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 C8 123.2(6) . . ?
C4 C3 C8 126.7(7) . . ?
C2 C3 Fe1 70.5(3) . . ?
C4 C3 Fe1 69.8(3) . . ?
C8 C3 Fe1 137.5(4) . . ?
C29 C30 C25 120.4(5) . . ?
C21 C22 S2 113.9(4) . . ?
C22 C21 S3 108.6(4) . . ?
C11 C12 C13 108.6(5) . . ?
C11 C12 C17 127.0(6) . . ?
C13 C12 C17 123.7(6) . . ?
C11 C12 Ru1 72.1(3) . . ?
C13 C12 Ru1 68.4(3) . . ?
C17 C12 Ru1 132.8(4) . . ?
C2 C1 C5 108.1(5) . . ?
C2 C1 C6 126.5(7) . . ?
C5 C1 C6 125.0(7) . . ?
C2 C1 Fe1 71.6(3) . . ?
C5 C1 Fe1 68.7(3) . . ?
C6 C1 Fe1 130.8(4) . . ?
C25 C26 C27 121.2(5) . . ?
C26 C25 C30 118.7(5) . . ?
C15 C11 C12 108.6(5) . . ?
C15 C11 C16 124.7(6) . . ?
C12 C11 C16 126.3(6) . . ?
C15 C11 Ru1 71.6(3) . . ?
C12 C11 Ru1 71.9(3) . . ?
C16 C11 Ru1 128.6(4) . . ?
C23 C24 S1 112.4(4) . . ?
C24 C23 S3 113.4(4) . . ?

_refine_diff_density_max         3.471
_refine_diff_density_min         -3.105
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1837832'
loop_
_audit_author_name
_audit_author_address
'Yahui Zhang'
;Dalian University of Techonology
China
;
_audit_update_record             
;
2018-07-16 deposited with the CCDC.	2019-09-30 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            'C26 H41 F12 Fe N P2 Ru S3'
_chemical_formula_weight         910.64

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.800(4)
_cell_length_b                   15.608(6)
_cell_length_c                   18.603(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3426(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   0.825
_exptl_transmission_factor_max   0.876
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.227
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72332
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3133
_reflns_number_gt                2797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1520P)²+22.6660P] 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         3133
_refine_ls_number_parameters     235
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2310
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.245
_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
Ru1 Ru 0.38198(6) 0.2500 1.04371(4) 0.0230(3) Uani 1 2 d S TU P A .
Fe1 Fe 0.61274(10) 0.2500 1.00998(6) 0.0219(4) Uani 1 2 d S TU P A .
S1 S 0.49466(13) 0.13760(10) 1.01015(8) 0.0280(4) Uani 1 1 d . U . . .
S3 S 0.3134(2) 0.2500 0.92773(13) 0.0362(6) Uani 1 2 d S TU P . .
N1 N 0.6307(6) 0.2500 0.9066(4) 0.0289(17) Uani 1 2 d S TU P . .
C1 C 0.3448(8) 0.2500 1.1679(5) 0.036(2) Uani 1 2 d S TU P A .
C2 C 0.2971(5) 0.1759(4) 1.1346(3) 0.0324(14) Uani 1 1 d . U . . .
C3 C 0.2164(5) 0.2041(4) 1.0824(4) 0.0321(14) Uani 1 1 d . U . . .
C4 C 0.4121(10) 0.2500 1.2368(6) 0.049(3) Uani 1 2 d S TU P A 2
H4C H 0.4349 0.1925 1.2481 0.059 Uiso 0.5 1 calc R U P A 2
H4A H 0.4781 0.2853 1.2311 0.074 Uiso 0.5 1 calc R U P A 2
H4B H 0.3661 0.2722 1.2751 0.074 Uiso 0.5 1 calc R U P A 2
C5 C 0.3182(7) 0.0857(5) 1.1557(4) 0.0473(18) Uani 1 1 d . U . . .
H5A H 0.2759 0.0482 1.1247 0.071 Uiso 1 1 calc R U . . .
H5B H 0.3976 0.0733 1.1513 0.071 Uiso 1 1 calc R U . . .
H5C H 0.2947 0.0772 1.2045 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1345(7) 0.1474(6) 1.0416(5) 0.047(2) Uani 1 1 d . U . . .
H6A H 0.0896 0.1820 1.0098 0.071 Uiso 1 1 calc R U . . .
H6B H 0.1762 0.1060 1.0141 0.071 Uiso 1 1 calc R U . . .
H6C H 0.0858 0.1184 1.0750 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6949(5) 0.2044(4) 1.1037(3) 0.0332(14) Uani 1 1 d . U . . .
C8 C 0.7567(5) 0.1766(4) 1.0413(3) 0.0325(15) Uani 1 1 d . U . . .
C9 C 0.7972(7) 0.2500 1.0058(5) 0.0291(19) Uani 1 2 d S TU P A .
C10 C 0.6536(7) 0.1454(5) 1.1612(4) 0.0452(18) Uani 1 1 d . U . . .
H10A H 0.6148 0.1779 1.1974 0.068 Uiso 1 1 calc R U . . .
H10B H 0.6027 0.1042 1.1407 0.068 Uiso 1 1 calc R U . . .
H10C H 0.7170 0.1163 1.1824 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7839(7) 0.0858(5) 1.0216(4) 0.0454(18) Uani 1 1 d . U . B 2
H11A H 0.7458 0.0476 1.0540 0.068 Uiso 1 1 calc R U . B 2
H11B H 0.7592 0.0747 0.9733 0.068 Uiso 1 1 calc R U . B 2
H11C H 0.8643 0.0769 1.0249 0.068 Uiso 1 1 calc R U . B 2
C12 C 0.8765(9) 0.2500 0.9428(7) 0.048(3) Uani 1 2 d S TU P . .
H12C H 0.8915 0.1920 0.9284 0.058 Uiso 0.5 1 calc R U P B .
H12A H 0.8425 0.2806 0.9036 0.072 Uiso 0.5 1 calc R U P . .
H12B H 0.9463 0.2774 0.9561 0.072 Uiso 0.5 1 calc R U P . .
C13' C 0.3907(15) 0.1729(14) 0.8758(9) 0.052(5) Uani 0.63(4) 1 d . U P C 1
H13A H 0.3381 0.1446 0.8436 0.062 Uiso 0.63(4) 1 calc R U P C 1
H13B H 0.4453 0.2034 0.8463 0.062 Uiso 0.63(4) 1 calc R U P C 1
C13 C 0.345(2) 0.1403(14) 0.8920(11) 0.032(6) Uani 0.37(4) 1 d . U P C 2
H13C H 0.2847 0.1018 0.9058 0.038 Uiso 0.37(4) 1 calc R U P C 2
H13D H 0.3473 0.1427 0.8400 0.038 Uiso 0.37(4) 1 calc R U P C 2
C14 C 0.4528(7) 0.1055(5) 0.9179(4) 0.0438(17) Uani 1 1 d . U . . .
H14A H 0.5205 0.0896 0.8915 0.053 Uiso 0.63(4) 1 calc R U P C 1
H14B H 0.4050 0.0550 0.9211 0.053 Uiso 0.63(4) 1 calc R U P C 1
H14C H 0.5122 0.1230 0.8850 0.053 Uiso 0.37(4) 1 calc R U P C 2
H14D H 0.4484 0.0435 0.9161 0.053 Uiso 0.37(4) 1 calc R U P C 2
C15 C 0.6634(8) 0.2500 0.8478(5) 0.036(2) Uani 1 2 d S TU P D 2
C16 C 0.7083(11) 0.2500 0.7763(6) 0.056(3) Uani 1 2 d S TU P D 2
H16A H 0.7847 0.2289 0.7771 0.084 Uiso 0.5 1 calc R U P D 2
H16B H 0.7077 0.3073 0.7576 0.084 Uiso 0.5 1 calc R U P D 2
H16C H 0.6627 0.2138 0.7462 0.084 Uiso 0.5 1 calc R U P D 2
P1 P 0.51457(19) 0.05368(15) 0.68723(12) 0.0501(6) Uani 1 1 d D U . E 2
F1 F 0.4614(12) -0.0201(8) 0.7199(7) 0.280(9) Uani 1 1 d D U . E 2
F2 F 0.4165(10) 0.1118(9) 0.7020(7) 0.273(9) Uani 1 1 d D U . E 2
F3 F 0.5723(11) 0.1319(7) 0.6543(6) 0.214(6) Uani 1 1 d D U . E 2
F4 F 0.6197(10) 0.0013(9) 0.6730(6) 0.241(7) Uani 1 1 d D U . E 2
F5 F 0.5676(10) 0.0743(6) 0.7612(4) 0.158(4) Uani 1 1 d D U . E 2
F6 F 0.4686(10) 0.0352(6) 0.6130(5) 0.195(6) Uani 1 1 d D U . E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C3 2.202(6) . ?
Ru1 C3 2.202(6) 7_565 ?
Ru1 C2 2.281(6) . ?
Ru1 C2 2.281(6) 7_565 ?
Ru1 S1 2.2880(17) . ?
Ru1 S1 2.2880(17) 7_565 ?
Ru1 S3 2.304(2) . ?
Ru1 C1 2.351(9) . ?
Ru1 Fe1 2.7942(17) . ?
Fe1 N1 1.934(8) . ?
Fe1 C7 2.118(6) 7_565 ?
Fe1 C7 2.118(6) . ?
Fe1 C8 2.130(6) . ?
Fe1 C8 2.130(6) 7_565 ?
Fe1 C9 2.178(9) . ?
Fe1 S1 2.2403(18) . ?
Fe1 S1 2.2404(18) 7_565 ?
S1 C14 1.855(7) . ?
S3 C13' 1.792(15) 7_565 ?
S3 C13' 1.792(14) . ?
S3 C13 1.875(19) . ?
S3 C13 1.875(19) 7_565 ?
N1 C15 1.160(13) . ?
C1 C2 1.428(9) 7_565 ?
C1 C2 1.428(9) . ?
C1 C4 1.509(15) . ?
C2 C3 1.430(9) . ?
C2 C5 1.482(10) . ?
C3 C3 1.434(13) 7_565 ?
C3 C6 1.513(10) . ?
C7 C8 1.438(9) . ?
C7 C7 1.424(14) 7_565 ?
C7 C10 1.492(10) . ?
C8 C9 1.406(9) . ?
C8 C11 1.499(10) . ?
C9 C8 1.406(9) 7_565 ?
C9 C12 1.500(14) . ?
C13' C14 1.502(18) . ?
C13 C14 1.46(2) . ?
C15 C16 1.433(15) . ?
P1 F1 1.445(9) . ?
P1 F2 1.496(10) . ?
P1 F4 1.508(8) . ?
P1 F3 1.526(9) . ?
P1 F6 1.511(7) . ?
P1 F5 1.545(7) . ?

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
C3 Ru1 C3 38.0(3) . 7_565 ?
C3 Ru1 C2 37.2(2) . . ?
C3 Ru1 C2 62.2(2) 7_565 . ?
C3 Ru1 C2 62.2(2) . 7_565 ?
C3 Ru1 C2 37.2(2) 7_565 7_565 ?
C2 Ru1 C2 61.0(4) . 7_565 ?
C3 Ru1 S1 110.80(18) . . ?
C3 Ru1 S1 148.68(18) 7_565 . ?
C2 Ru1 S1 93.92(18) . . ?
C2 Ru1 S1 147.83(18) 7_565 . ?
C3 Ru1 S1 148.68(17) . 7_565 ?
C3 Ru1 S1 110.80(18) 7_565 7_565 ?
C2 Ru1 S1 147.84(18) . 7_565 ?
C2 Ru1 S1 93.92(18) 7_565 7_565 ?
S1 Ru1 S1 100.13(8) . 7_565 ?
C3 Ru1 S3 89.66(19) . . ?
C3 Ru1 S3 89.66(19) 7_565 . ?
C2 Ru1 S3 122.68(18) . . ?
C2 Ru1 S3 122.68(18) 7_565 . ?
S1 Ru1 S3 87.06(6) . . ?
S1 Ru1 S3 87.06(6) 7_565 . ?
C3 Ru1 C1 60.9(3) . . ?
C3 Ru1 C1 60.9(3) 7_565 . ?
C2 Ru1 C1 35.9(2) . . ?
C2 Ru1 C1 35.9(2) 7_565 . ?
S1 Ru1 C1 112.12(14) . . ?
S1 Ru1 C1 112.12(15) 7_565 . ?
S3 Ru1 C1 148.7(3) . . ?
C3 Ru1 Fe1 159.72(17) . . ?
C3 Ru1 Fe1 159.72(17) 7_565 . ?
C2 Ru1 Fe1 126.47(17) . . ?
C2 Ru1 Fe1 126.47(17) 7_565 . ?
S1 Ru1 Fe1 51.13(4) . . ?
S1 Ru1 Fe1 51.14(4) 7_565 . ?
S3 Ru1 Fe1 97.59(8) . . ?
C1 Ru1 Fe1 113.7(2) . . ?
N1 Fe1 C7 140.2(3) . 7_565 ?
N1 Fe1 C7 140.2(3) . . ?
C7 Fe1 C7 39.3(4) 7_565 . ?
N1 Fe1 C8 100.6(3) . . ?
C7 Fe1 C8 65.9(3) 7_565 . ?
C7 Fe1 C8 39.6(2) . . ?
N1 Fe1 C8 100.6(3) . 7_565 ?
C7 Fe1 C8 39.6(2) 7_565 7_565 ?
C7 Fe1 C8 65.9(3) . 7_565 ?
C8 Fe1 C8 65.1(4) . 7_565 ?
N1 Fe1 C9 81.7(3) . . ?
C7 Fe1 C9 64.6(3) 7_565 . ?
C7 Fe1 C9 64.6(3) . . ?
C8 Fe1 C9 38.1(2) . . ?
C8 Fe1 C9 38.1(2) 7_565 . ?
N1 Fe1 S1 94.00(15) . . ?
C7 Fe1 S1 123.1(2) 7_565 . ?
C7 Fe1 S1 91.16(19) . . ?
C8 Fe1 S1 94.3(2) . . ?
C8 Fe1 S1 156.47(19) 7_565 . ?
C9 Fe1 S1 128.43(5) . . ?
N1 Fe1 S1 94.00(15) . 7_565 ?
C7 Fe1 S1 91.16(19) 7_565 7_565 ?
C7 Fe1 S1 123.1(2) . 7_565 ?
C8 Fe1 S1 156.5(2) . 7_565 ?
C8 Fe1 S1 94.26(19) 7_565 7_565 ?
C9 Fe1 S1 128.43(5) . 7_565 ?
S1 Fe1 S1 103.09(9) . 7_565 ?
N1 Fe1 Ru1 109.3(2) . . ?
C7 Fe1 Ru1 105.14(19) 7_565 . ?
C7 Fe1 Ru1 105.14(19) . . ?
C8 Fe1 Ru1 135.70(19) . . ?
C8 Fe1 Ru1 135.70(19) 7_565 . ?
C9 Fe1 Ru1 169.1(2) . . ?
S1 Fe1 Ru1 52.67(5) . . ?
S1 Fe1 Ru1 52.67(5) 7_565 . ?
C14 S1 Fe1 112.1(3) . . ?
C14 S1 Ru1 107.7(3) . . ?
Fe1 S1 Ru1 76.19(6) . . ?
C13' S3 C13' 84.3(16) 7_565 . ?
C13 S3 C13 131.9(18) . 7_565 ?
C13' S3 Ru1 109.0(5) 7_565 . ?
C13' S3 Ru1 109.0(5) . . ?
C13 S3 Ru1 105.1(6) . . ?
C13 S3 Ru1 105.1(6) 7_565 . ?
C15 N1 Fe1 166.9(8) . . ?
C2 C1 C2 108.3(9) 7_565 . ?
C2 C1 C4 125.2(4) 7_565 . ?
C2 C1 C4 125.2(4) . . ?
C2 C1 Ru1 69.4(4) 7_565 . ?
C2 C1 Ru1 69.4(4) . . ?
C4 C1 Ru1 137.5(7) . . ?
C1 C2 C3 107.9(6) . . ?
C1 C2 C5 126.1(7) . . ?
C3 C2 C5 125.7(6) . . ?
C1 C2 Ru1 74.8(4) . . ?
C3 C2 Ru1 68.4(4) . . ?
C5 C2 Ru1 127.2(5) . . ?
C2 C3 C3 107.9(4) . 7_565 ?
C2 C3 C6 125.9(6) . . ?
C3 C3 C6 125.7(4) 7_565 . ?
C2 C3 Ru1 74.4(4) . . ?
C3 C3 Ru1 71.00(17) 7_565 . ?
C6 C3 Ru1 126.3(5) . . ?
C8 C7 C7 107.6(4) . 7_565 ?
C8 C7 C10 123.9(6) . . ?
C7 C7 C10 128.1(4) 7_565 . ?
C8 C7 Fe1 70.7(4) . . ?
C7 C7 Fe1 70.35(19) 7_565 . ?
C10 C7 Fe1 130.4(5) . . ?
C9 C8 C7 107.8(6) . . ?
C9 C8 C11 125.7(6) . . ?
C7 C8 C11 126.2(6) . . ?
C9 C8 Fe1 72.8(4) . . ?
C7 C8 Fe1 69.8(4) . . ?
C11 C8 Fe1 127.8(5) . . ?
C8 C9 C8 109.2(8) 7_565 . ?
C8 C9 C12 125.4(4) 7_565 . ?
C8 C9 C12 125.4(4) . . ?
C8 C9 Fe1 69.1(4) 7_565 . ?
C8 C9 Fe1 69.1(4) . . ?
C12 C9 Fe1 130.6(7) . . ?
C14 C13' S3 115.9(10) . . ?
C14 C13 S3 113.5(13) . . ?
C13 C14 S1 115.8(9) . . ?
C13' C14 S1 115.0(7) . . ?
N1 C15 C16 177.7(11) . . ?
F1 P1 F2 94.0(7) . . ?
F1 P1 F4 90.0(6) . . ?
F2 P1 F4 175.3(8) . . ?
F1 P1 F3 178.7(6) . . ?
F2 P1 F3 86.2(6) . . ?
F4 P1 F3 89.8(7) . . ?
F1 P1 F6 94.3(6) . . ?
F2 P1 F6 90.3(6) . . ?
F4 P1 F6 91.8(6) . . ?
F3 P1 F6 86.9(5) . . ?
F1 P1 F5 88.2(5) . . ?
F2 P1 F5 91.4(6) . . ?
F4 P1 F5 86.3(5) . . ?
F3 P1 F5 90.6(5) . . ?
F6 P1 F5 176.9(7) . . ?

_refine_diff_density_max         2.796
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.201

####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1869214'
loop_
_audit_author_name
_audit_author_address
'Yahui Zhang'
;Dalian University of Techonology
China
;
_audit_update_record             
;
2018-09-23 deposited with the CCDC.	2019-09-30 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            'C48 H58 B Co Fe S3'
_chemical_formula_weight         856.71

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.2817(11)
_cell_length_b                   17.2944(9)
_cell_length_c                   12.4241(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4357.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            balck
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   0.825
_exptl_transmission_factor_max   0.875
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.889
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98611
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7666
_reflns_number_gt                6837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0468P)²+2.3040P] 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 2970 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7666
_refine_ls_number_parameters     487
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.031
_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
B1 B 0.0665(2) 0.7410(3) 0.0492(5) 0.0356(12) Uani 1 1 d . . . . .
Co1 Co 0.20529(2) 0.34106(3) -0.00201(4) 0.02858(15) Uani 1 1 d . . . . .
Fe1 Fe 0.20016(3) 0.18746(3) 0.02340(4) 0.03282(17) Uani 1 1 d . . . . .
S1 S 0.12295(5) 0.26526(7) -0.04076(9) 0.0360(3) Uani 1 1 d . . . . .
S2 S 0.28276(5) 0.25894(6) -0.03718(9) 0.0300(2) Uani 1 1 d . . . . .
S3 S 0.19942(6) 0.12291(7) -0.13248(9) 0.0367(3) Uani 1 1 d . . . . .
C1 C 0.2599(5) 0.1235(4) 0.1324(5) 0.080(2) Uani 1 1 d . . . . .
C2 C 0.2319(3) 0.1876(3) 0.1835(4) 0.0491(13) Uani 1 1 d . . . . .
C3 C 0.1619(3) 0.1839(3) 0.1796(4) 0.0569(15) Uani 1 1 d . . . . .
C4 C 0.1484(4) 0.1101(5) 0.1217(5) 0.088(3) Uani 1 1 d . . . . .
C5 C 0.2107(6) 0.0775(4) 0.0975(6) 0.101(3) Uani 1 1 d . . . . .
C6 C 0.3326(5) 0.1084(6) 0.1220(8) 0.141(4) Uani 1 1 d . . . . .
H6A H 0.3570 0.1508 0.1539 0.211 Uiso 1 1 calc R U . . .
H6B H 0.3437 0.0607 0.1589 0.211 Uiso 1 1 calc R U . . .
H6C H 0.3442 0.1039 0.0465 0.211 Uiso 1 1 calc R U . . .
C7 C 0.2722(4) 0.2475(5) 0.2401(5) 0.080(2) Uani 1 1 d . . . . .
H7A H 0.2433 0.2868 0.2698 0.121 Uiso 1 1 calc R U . . .
H7B H 0.2970 0.2235 0.2977 0.121 Uiso 1 1 calc R U . . .
H7C H 0.3024 0.2713 0.1893 0.121 Uiso 1 1 calc R U . . .
C8 C 0.1145(4) 0.2356(5) 0.2304(6) 0.101(3) Uani 1 1 d . . . . .
H8A H 0.0701 0.2187 0.2135 0.151 Uiso 1 1 calc R U . . .
H8B H 0.1208 0.2348 0.3078 0.151 Uiso 1 1 calc R U . . .
H8C H 0.1210 0.2878 0.2038 0.151 Uiso 1 1 calc R U . . .
C9 C 0.0793(6) 0.0805(7) 0.1004(7) 0.171(5) Uani 1 1 d . U . . .
H9A H 0.0474 0.1174 0.1276 0.256 Uiso 1 1 calc R U . . .
H9B H 0.0730 0.0739 0.0235 0.256 Uiso 1 1 calc R U . . .
H9C H 0.0732 0.0312 0.1363 0.256 Uiso 1 1 calc R U . . .
C10 C 0.2194(8) -0.0015(4) 0.0462(8) 0.186(7) Uani 1 1 d . . . . .
H10A H 0.1766 -0.0228 0.0283 0.279 Uiso 1 1 calc R U . . .
H10B H 0.2456 0.0034 -0.0187 0.279 Uiso 1 1 calc R U . . .
H10C H 0.2417 -0.0357 0.0964 0.279 Uiso 1 1 calc R U . . .
C11 C 0.1514(3) 0.4392(3) 0.0394(5) 0.0503(13) Uani 1 1 d . . . . .
C12 C 0.2046(3) 0.4362(3) 0.1117(5) 0.0483(13) Uani 1 1 d . . . . .
C13 C 0.2633(3) 0.4330(3) 0.0505(4) 0.0463(13) Uani 1 1 d . . . . .
C14 C 0.2458(3) 0.4402(3) -0.0620(4) 0.0445(13) Uani 1 1 d . . . . .
C15 C 0.1768(3) 0.4434(3) -0.0682(4) 0.0458(13) Uani 1 1 d . . . . .
C16 C 0.0796(3) 0.4451(4) 0.0688(5) 0.0716(19) Uani 1 1 d . . . . .
H16A H 0.0532 0.4462 0.0037 0.107 Uiso 1 1 calc R U . . .
H16B H 0.0672 0.4008 0.1121 0.107 Uiso 1 1 calc R U . . .
H16C H 0.0722 0.4922 0.1095 0.107 Uiso 1 1 calc R U . . .
C17 C 0.2007(4) 0.4411(3) 0.2320(5) 0.073(2) Uani 1 1 d . . . . .
H17A H 0.2447 0.4375 0.2622 0.110 Uiso 1 1 calc R U . . .
H17B H 0.1810 0.4900 0.2525 0.110 Uiso 1 1 calc R U . . .
H17C H 0.1739 0.3989 0.2591 0.110 Uiso 1 1 calc R U . . .
C18 C 0.3332(3) 0.4307(3) 0.0938(5) 0.0681(17) Uani 1 1 d . . . . .
H18A H 0.3640 0.4286 0.0342 0.102 Uiso 1 1 calc R U . . .
H18B H 0.3415 0.4767 0.1363 0.102 Uiso 1 1 calc R U . . .
H18C H 0.3387 0.3852 0.1386 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2933(3) 0.4465(3) -0.1539(5) 0.0627(17) Uani 1 1 d . . . . .
H19A H 0.3380 0.4423 -0.1269 0.094 Uiso 1 1 calc R U . . .
H19B H 0.2850 0.4052 -0.2050 0.094 Uiso 1 1 calc R U . . .
H19C H 0.2876 0.4960 -0.1893 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1362(3) 0.4520(4) -0.1687(5) 0.0739(19) Uani 1 1 d . . . . .
H20A H 0.0897 0.4526 -0.1499 0.111 Uiso 1 1 calc R U . . .
H20B H 0.1476 0.5000 -0.2045 0.111 Uiso 1 1 calc R U . . .
H20C H 0.1449 0.4089 -0.2166 0.111 Uiso 1 1 calc R U . . .
C21 C 0.1305(2) 0.1614(3) -0.2078(4) 0.0455(12) Uani 1 1 d . . . . .
H21A H 0.1389 0.1544 -0.2849 0.055 Uiso 1 1 calc R U . . .
H21B H 0.0907 0.1321 -0.1895 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1185(2) 0.2450(3) -0.1861(4) 0.0395(11) Uani 1 1 d . . . . .
H22A H 0.0749 0.2595 -0.2133 0.047 Uiso 1 1 calc R U . . .
H22B H 0.1515 0.2761 -0.2240 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2702(2) 0.1582(3) -0.2056(4) 0.0406(11) Uani 1 1 d . . . . .
H23A H 0.3088 0.1269 -0.1865 0.049 Uiso 1 1 calc R U . . .
H23B H 0.2624 0.1520 -0.2829 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2847(2) 0.2420(3) -0.1818(4) 0.0360(11) Uani 1 1 d . . . . .
H24A H 0.2519 0.2748 -0.2173 0.043 Uiso 1 1 calc R U . . .
H24B H 0.3283 0.2556 -0.2103 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0231(2) 0.6717(2) -0.0041(5) 0.0423(12) Uani 1 1 d . . . . .
C26 C 0.0362(3) 0.6455(3) -0.1088(5) 0.0566(15) Uani 1 1 d . . . . .
H26A H 0.0713 0.6680 -0.1469 0.068 Uiso 1 1 calc R U . . .
C27 C 0.0003(4) 0.5887(4) -0.1583(6) 0.082(2) Uani 1 1 d . . . . .
H27A H 0.0115 0.5724 -0.2281 0.098 Uiso 1 1 calc R U . . .
C28 C -0.0528(4) 0.5553(4) -0.1055(8) 0.089(3) Uani 1 1 d . . . . .
H28A H -0.0771 0.5154 -0.1381 0.106 Uiso 1 1 calc R U . . .
C29 C -0.0689(3) 0.5814(3) -0.0053(8) 0.083(2) Uani 1 1 d . . . . .
H29A H -0.1056 0.5605 0.0306 0.099 Uiso 1 1 calc R U . . .
C30 C -0.0317(2) 0.6383(3) 0.0438(5) 0.0575(15) Uani 1 1 d . . . . .
H30A H -0.0441 0.6551 0.1128 0.069 Uiso 1 1 calc R U . . .
C31 C 0.0409(2) 0.8196(2) -0.0107(4) 0.0364(10) Uani 1 1 d . . . . .
C32 C 0.0741(3) 0.8581(3) -0.0934(4) 0.0519(13) Uani 1 1 d . . . . .
H32A H 0.1160 0.8403 -0.1139 0.062 Uiso 1 1 calc R U . . .
C33 C 0.0479(3) 0.9211(4) -0.1461(5) 0.0671(17) Uani 1 1 d . . . . .
H33A H 0.0722 0.9455 -0.2008 0.081 Uiso 1 1 calc R U . . .
C34 C -0.0132(3) 0.9484(3) -0.1193(5) 0.0657(17) Uani 1 1 d . . . . .
H34A H -0.0312 0.9914 -0.1551 0.079 Uiso 1 1 calc R U . . .
C35 C -0.0473(3) 0.9125(3) -0.0410(6) 0.0650(17) Uani 1 1 d . . . . .
H35A H -0.0893 0.9310 -0.0221 0.078 Uiso 1 1 calc R U . . .
C36 C -0.0217(2) 0.8493(3) 0.0122(5) 0.0488(12) Uani 1 1 d . . . . .
H36A H -0.0473 0.8253 0.0658 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1466(2) 0.7273(2) 0.0338(3) 0.0315(10) Uani 1 1 d . . . . .
C38 C 0.1907(2) 0.7881(3) 0.0507(4) 0.0401(11) Uani 1 1 d . . . . .
H38A H 0.1735 0.8366 0.0697 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2582(2) 0.7807(3) 0.0409(4) 0.0429(11) Uani 1 1 d . . . . .
H39A H 0.2858 0.8236 0.0517 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2849(2) 0.7093(3) 0.0151(4) 0.0432(11) Uani 1 1 d . . . . .
H40A H 0.3308 0.7034 0.0076 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2435(2) 0.6474(3) 0.0006(4) 0.0410(11) Uani 1 1 d . . . . .
H41A H 0.2612 0.5986 -0.0158 0.049 Uiso 1 1 calc R U . . .
C42 C 0.1755(2) 0.6560(2) 0.0098(4) 0.0345(10) Uani 1 1 d . . . . .
H42A H 0.1483 0.6127 -0.0003 0.041 Uiso 1 1 calc R U . . .
C43 C 0.05657(19) 0.7454(2) 0.1799(4) 0.0332(10) Uani 1 1 d . . . . .
C44 C 0.0576(2) 0.6783(3) 0.2438(4) 0.0410(11) Uani 1 1 d . . . . .
H44A H 0.0619 0.6302 0.2092 0.049 Uiso 1 1 calc R U . . .
C45 C 0.0526(2) 0.6792(3) 0.3544(5) 0.0489(13) Uani 1 1 d . . . . .
H45A H 0.0527 0.6326 0.3932 0.059 Uiso 1 1 calc R U . . .
C46 C 0.0473(2) 0.7495(3) 0.4083(5) 0.0490(14) Uani 1 1 d . . . . .
H46A H 0.0446 0.7509 0.4838 0.059 Uiso 1 1 calc R U . . .
C47 C 0.0462(2) 0.8163(3) 0.3498(4) 0.0449(12) Uani 1 1 d . . . . .
H47A H 0.0420 0.8640 0.3854 0.054 Uiso 1 1 calc R U . . .
C48 C 0.0511(2) 0.8146(3) 0.2388(4) 0.0384(11) Uani 1 1 d . . . . .
H48A H 0.0508 0.8617 0.2010 0.046 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
B1 C25 1.627(6) . ?
B1 C31 1.635(7) . ?
B1 C43 1.639(7) . ?
B1 C37 1.652(6) . ?
Co1 C15 2.036(5) . ?
Co1 C14 2.042(5) . ?
Co1 C11 2.083(5) . ?
Co1 C13 2.083(5) . ?
Co1 S2 2.1626(12) . ?
Co1 C12 2.169(5) . ?
Co1 S1 2.1770(13) . ?
Co1 Fe1 2.6772(8) . ?
Fe1 C3 2.091(5) . ?
Fe1 C2 2.091(5) . ?
Fe1 C4 2.094(5) . ?
Fe1 C5 2.124(6) . ?
Fe1 C1 2.127(6) . ?
Fe1 S1 2.2133(13) . ?
Fe1 S2 2.2139(12) . ?
Fe1 S3 2.2355(12) . ?
S1 C22 1.842(5) . ?
S2 C24 1.822(5) . ?
S3 C23 1.805(5) . ?
S3 C21 1.809(5) . ?
C1 C5 1.348(11) . ?
C1 C2 1.399(9) . ?
C1 C6 1.503(13) . ?
C2 C3 1.422(8) . ?
C2 C7 1.495(8) . ?
C3 C8 1.457(10) . ?
C3 C4 1.491(10) . ?
C4 C5 1.417(12) . ?
C4 C9 1.515(11) . ?
C5 C10 1.518(10) . ?
C11 C12 1.405(8) . ?
C11 C15 1.435(7) . ?
C11 C16 1.504(8) . ?
C12 C13 1.414(7) . ?
C12 C17 1.498(8) . ?
C13 C14 1.448(8) . ?
C13 C18 1.516(8) . ?
C14 C15 1.402(8) . ?
C14 C19 1.497(7) . ?
C15 C20 1.504(8) . ?
C21 C22 1.489(7) . ?
C23 C24 1.509(7) . ?
C25 C30 1.388(7) . ?
C25 C26 1.403(8) . ?
C26 C27 1.368(8) . ?
C27 C28 1.387(11) . ?
C28 C29 1.364(12) . ?
C29 C30 1.382(8) . ?
C31 C32 1.396(7) . ?
C31 C36 1.400(6) . ?
C32 C33 1.378(8) . ?
C33 C34 1.368(8) . ?
C34 C35 1.345(9) . ?
C35 C36 1.379(8) . ?
C37 C38 1.395(6) . ?
C37 C42 1.397(6) . ?
C38 C39 1.381(6) . ?
C39 C40 1.386(7) . ?
C40 C41 1.374(7) . ?
C41 C42 1.391(6) . ?
C43 C44 1.405(6) . ?
C43 C48 1.406(6) . ?
C44 C45 1.378(8) . ?
C45 C46 1.391(7) . ?
C46 C47 1.366(7) . ?
C47 C48 1.383(7) . ?

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
C25 B1 C31 104.8(4) . . ?
C25 B1 C43 111.8(4) . . ?
C31 B1 C43 111.9(4) . . ?
C25 B1 C37 112.3(4) . . ?
C31 B1 C37 112.2(4) . . ?
C43 B1 C37 104.1(4) . . ?
C15 Co1 C14 40.2(2) . . ?
C15 Co1 C11 40.7(2) . . ?
C14 Co1 C11 67.5(2) . . ?
C15 Co1 C13 67.9(2) . . ?
C14 Co1 C13 41.1(2) . . ?
C11 Co1 C13 66.2(2) . . ?
C15 Co1 S2 134.07(15) . . ?
C14 Co1 S2 100.68(15) . . ?
C11 Co1 S2 165.04(16) . . ?
C13 Co1 S2 98.86(15) . . ?
C15 Co1 C12 66.5(2) . . ?
C14 Co1 C12 66.7(2) . . ?
C11 Co1 C12 38.5(2) . . ?
C13 Co1 C12 38.8(2) . . ?
S2 Co1 C12 129.39(16) . . ?
C15 Co1 S1 102.51(17) . . ?
C14 Co1 S1 137.16(17) . . ?
C11 Co1 S1 98.21(16) . . ?
C13 Co1 S1 164.23(15) . . ?
S2 Co1 S1 96.74(5) . . ?
C12 Co1 S1 126.58(14) . . ?
C15 Co1 Fe1 154.09(17) . . ?
C14 Co1 Fe1 153.09(14) . . ?
C11 Co1 Fe1 139.37(15) . . ?
C13 Co1 Fe1 137.94(15) . . ?
S2 Co1 Fe1 53.16(3) . . ?
C12 Co1 Fe1 132.51(15) . . ?
S1 Co1 Fe1 53.04(4) . . ?
C3 Fe1 C2 39.8(2) . . ?
C3 Fe1 C4 41.7(3) . . ?
C2 Fe1 C4 66.4(2) . . ?
C3 Fe1 C5 67.0(3) . . ?
C2 Fe1 C5 63.8(3) . . ?
C4 Fe1 C5 39.2(3) . . ?
C3 Fe1 C1 66.8(3) . . ?
C2 Fe1 C1 38.7(2) . . ?
C4 Fe1 C1 65.3(3) . . ?
C5 Fe1 C1 37.0(3) . . ?
C3 Fe1 S1 95.13(19) . . ?
C2 Fe1 S1 124.03(17) . . ?
C4 Fe1 S1 104.1(3) . . ?
C5 Fe1 S1 140.5(3) . . ?
C1 Fe1 S1 161.5(2) . . ?
C3 Fe1 S2 127.79(17) . . ?
C2 Fe1 S2 95.16(15) . . ?
C4 Fe1 S2 159.2(2) . . ?
C5 Fe1 S2 124.8(3) . . ?
C1 Fe1 S2 94.3(2) . . ?
S1 Fe1 S2 94.21(5) . . ?
C3 Fe1 S3 141.89(16) . . ?
C2 Fe1 S3 145.79(16) . . ?
C4 Fe1 S3 100.5(2) . . ?
C5 Fe1 S3 85.9(2) . . ?
C1 Fe1 S3 107.2(2) . . ?
S1 Fe1 S3 89.24(5) . . ?
S2 Fe1 S3 89.40(5) . . ?
C3 Fe1 Co1 98.80(17) . . ?
C2 Fe1 Co1 95.68(15) . . ?
C4 Fe1 Co1 136.2(3) . . ?
C5 Fe1 Co1 159.4(2) . . ?
C1 Fe1 Co1 124.7(2) . . ?
S1 Fe1 Co1 51.81(3) . . ?
S2 Fe1 Co1 51.42(3) . . ?
S3 Fe1 Co1 113.18(4) . . ?
C22 S1 Co1 111.66(16) . . ?
C22 S1 Fe1 105.76(16) . . ?
Co1 S1 Fe1 75.14(4) . . ?
C24 S2 Co1 108.70(16) . . ?
C24 S2 Fe1 105.19(16) . . ?
Co1 S2 Fe1 75.42(4) . . ?
C23 S3 C21 103.3(2) . . ?
C23 S3 Fe1 105.18(16) . . ?
C21 S3 Fe1 105.62(17) . . ?
C5 C1 C2 108.2(8) . . ?
C5 C1 C6 126.6(8) . . ?
C2 C1 C6 125.1(8) . . ?
C5 C1 Fe1 71.4(4) . . ?
C2 C1 Fe1 69.2(3) . . ?
C6 C1 Fe1 126.5(5) . . ?
C1 C2 C3 110.8(6) . . ?
C1 C2 C7 122.7(7) . . ?
C3 C2 C7 126.4(6) . . ?
C1 C2 Fe1 72.1(3) . . ?
C3 C2 Fe1 70.1(3) . . ?
C7 C2 Fe1 128.0(4) . . ?
C2 C3 C8 128.1(6) . . ?
C2 C3 C4 103.8(6) . . ?
C8 C3 C4 127.8(7) . . ?
C2 C3 Fe1 70.1(3) . . ?
C8 C3 Fe1 129.0(5) . . ?
C4 C3 Fe1 69.3(3) . . ?
C5 C4 C3 106.2(6) . . ?
C5 C4 C9 130.8(9) . . ?
C3 C4 C9 123.0(10) . . ?
C5 C4 Fe1 71.5(4) . . ?
C3 C4 Fe1 69.0(3) . . ?
C9 C4 Fe1 125.3(5) . . ?
C1 C5 C4 110.9(7) . . ?
C1 C5 C10 125.4(11) . . ?
C4 C5 C10 123.5(10) . . ?
C1 C5 Fe1 71.6(4) . . ?
C4 C5 Fe1 69.2(4) . . ?
C10 C5 Fe1 129.5(5) . . ?
C12 C11 C15 108.8(4) . . ?
C12 C11 C16 126.1(5) . . ?
C15 C11 C16 124.8(5) . . ?
C12 C11 Co1 74.1(3) . . ?
C15 C11 Co1 67.9(3) . . ?
C16 C11 Co1 128.5(4) . . ?
C11 C12 C13 107.7(5) . . ?
C11 C12 C17 126.5(5) . . ?
C13 C12 C17 125.6(5) . . ?
C11 C12 Co1 67.4(3) . . ?
C13 C12 Co1 67.3(3) . . ?
C17 C12 Co1 133.9(4) . . ?
C12 C13 C14 108.0(5) . . ?
C12 C13 C18 126.7(5) . . ?
C14 C13 C18 125.1(5) . . ?
C12 C13 Co1 73.9(3) . . ?
C14 C13 Co1 67.9(3) . . ?
C18 C13 Co1 128.2(4) . . ?
C15 C14 C13 107.6(4) . . ?
C15 C14 C19 126.7(5) . . ?
C13 C14 C19 125.7(5) . . ?
C15 C14 Co1 69.7(3) . . ?
C13 C14 Co1 71.0(3) . . ?
C19 C14 Co1 126.8(4) . . ?
C14 C15 C11 107.8(5) . . ?
C14 C15 C20 126.6(5) . . ?
C11 C15 C20 125.6(5) . . ?
C14 C15 Co1 70.1(3) . . ?
C11 C15 Co1 71.4(3) . . ?
C20 C15 Co1 125.3(4) . . ?
C22 C21 S3 112.9(3) . . ?
C21 C22 S1 110.8(4) . . ?
C24 C23 S3 112.4(3) . . ?
C23 C24 S2 110.1(3) . . ?
C30 C25 C26 114.5(5) . . ?
C30 C25 B1 124.4(5) . . ?
C26 C25 B1 120.9(5) . . ?
C27 C26 C25 123.2(6) . . ?
C26 C27 C28 120.0(7) . . ?
C29 C28 C27 118.7(6) . . ?
C28 C29 C30 120.5(7) . . ?
C29 C30 C25 123.0(7) . . ?
C32 C31 C36 114.3(4) . . ?
C32 C31 B1 125.3(4) . . ?
C36 C31 B1 120.0(4) . . ?
C33 C32 C31 122.8(5) . . ?
C34 C33 C32 120.4(6) . . ?
C35 C34 C33 118.9(5) . . ?
C34 C35 C36 121.3(6) . . ?
C35 C36 C31 122.3(5) . . ?
C38 C37 C42 115.3(4) . . ?
C38 C37 B1 120.3(4) . . ?
C42 C37 B1 124.3(4) . . ?
C39 C38 C37 123.5(4) . . ?
C38 C39 C40 119.4(4) . . ?
C41 C40 C39 119.0(4) . . ?
C40 C41 C42 120.8(4) . . ?
C41 C42 C37 121.9(4) . . ?
C44 C43 C48 114.2(5) . . ?
C44 C43 B1 121.3(4) . . ?
C48 C43 B1 124.4(4) . . ?
C45 C44 C43 123.5(5) . . ?
C44 C45 C46 119.7(5) . . ?
C47 C46 C45 118.9(5) . . ?
C46 C47 C48 120.8(5) . . ?
C47 C48 C43 122.8(5) . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1869211'
loop_
_audit_author_name
_audit_author_address
'Yahui Zhang'
;Dalian University of Techonology
China
;
_audit_update_record             
;
2018-09-23 deposited with the CCDC.	2019-09-30 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            'C47 H56 B Co Fe S3'
_chemical_formula_weight         842.68

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.576(2)
_cell_length_b                   16.9755(19)
_cell_length_c                   12.0227(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4199.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.67

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   0.825
_exptl_transmission_factor_max   0.875
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.922
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89986
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7390
_reflns_number_gt                6566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0504P)²+5.2178P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7390
_refine_ls_number_parameters     479
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Co1 Co 0.20697(4) 0.15988(5) 0.71074(7) 0.0246(2) Uani 1 1 d . . . . .
Fe1 Fe 0.19568(4) 0.31037(5) 0.68274(7) 0.0223(2) Uani 1 1 d . . . . .
S1 S 0.28033(8) 0.24541(10) 0.75160(14) 0.0261(4) Uani 1 1 d . . . . .
S2 S 0.12251(8) 0.22958(10) 0.75483(14) 0.0271(4) Uani 1 1 d . . . . .
S3 S 0.19238(9) 0.38212(11) 0.83725(14) 0.0305(4) Uani 1 1 d . . . . .
C39 C 0.2408(3) 0.8403(4) 0.7168(7) 0.0356(16) Uani 1 1 d . . . . .
H39A H 0.2596 0.8899 0.7344 0.043 Uiso 1 1 calc R U . . .
C38 C 0.1741(3) 0.8347(4) 0.7009(6) 0.0307(15) Uani 1 1 d . . . . .
H38A H 0.1485 0.8813 0.7045 0.037 Uiso 1 1 calc R U . . .
C48 C 0.0499(3) 0.6819(4) 0.4616(6) 0.0291(16) Uani 1 1 d . . . . .
H48A H 0.0480 0.6333 0.5008 0.035 Uiso 1 1 calc R U . . .
C37 C 0.1433(3) 0.7630(4) 0.6799(5) 0.0254(14) Uani 1 1 d . . . . .
C44 C 0.0594(3) 0.8205(4) 0.4587(6) 0.0301(16) Uani 1 1 d . . . . .
H44A H 0.0646 0.8695 0.4960 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1176(3) 0.2543(5) 0.9028(6) 0.0358(17) Uani 1 1 d . . . . .
H24A H 0.0747 0.2382 0.9323 0.043 Uiso 1 1 calc R U . . .
H24B H 0.1515 0.2252 0.9442 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2208(4) 0.4105(4) 0.5922(6) 0.0319(16) Uani 1 1 d . . . . .
C22 C 0.2807(4) 0.2684(5) 0.9002(6) 0.0375(19) Uani 1 1 d . . . . .
H22A H 0.2486 0.2350 0.9394 0.045 Uiso 1 1 calc R U . . .
H22B H 0.3242 0.2575 0.9318 0.045 Uiso 1 1 calc R U . . .
C43 C 0.0564(3) 0.7519(4) 0.5226(6) 0.0267(15) Uani 1 1 d . . . . .
C42 C 0.1849(3) 0.6990(4) 0.6698(7) 0.0335(16) Uani 1 1 d . . . . .
H42A H 0.1668 0.6490 0.6521 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2089(4) 0.0745(4) 0.5807(7) 0.0376(18) Uani 1 1 d . . . . .
C41 C 0.2514(3) 0.7045(4) 0.6842(7) 0.0365(17) Uani 1 1 d . . . . .
H41A H 0.2776 0.6587 0.6778 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2526(4) 0.0581(4) 0.7569(7) 0.0343(17) Uani 1 1 d . . . . .
C30 C 0.0362(4) 0.8536(5) 0.8214(7) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.0704 0.8290 0.8616 0.050 Uiso 1 1 calc R U . . .
C47 C 0.0459(3) 0.6807(4) 0.3461(6) 0.0328(17) Uani 1 1 d . . . . .
H47A H 0.0413 0.6322 0.3074 0.039 Uiso 1 1 calc R U . . .
C45 C 0.0551(3) 0.8208(4) 0.3436(6) 0.0351(17) Uani 1 1 d . . . . .
H45A H 0.0566 0.8691 0.3037 0.042 Uiso 1 1 calc R U . . .
C34 C -0.0269(4) 0.5482(5) 0.8278(7) 0.047(2) Uani 1 1 d . . . . .
H34A H -0.0472 0.5047 0.8635 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1514(4) 0.3990(4) 0.5876(6) 0.0335(17) Uani 1 1 d . . . . .
C46 C 0.0486(3) 0.7511(5) 0.2882(6) 0.0349(18) Uani 1 1 d . . . . .
H46A H 0.0459 0.7509 0.2093 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0342(3) 0.6760(4) 0.7180(6) 0.0282(15) Uani 1 1 d . . . . .
C5 C 0.2501(4) 0.3438(5) 0.5420(6) 0.0386(19) Uani 1 1 d . U . . .
C40 C 0.2795(3) 0.7758(4) 0.7076(7) 0.0370(17) Uani 1 1 d . . . . .
H40A H 0.3252 0.7800 0.7172 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1268(4) 0.3413(5) 0.9198(6) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.1358 0.3514 0.9994 0.049 Uiso 1 1 calc R U . . .
H23B H 0.0859 0.3688 0.9004 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0233(3) 0.8269(4) 0.7133(6) 0.0304(15) Uani 1 1 d . . . . .
C17 C 0.2036(4) 0.0826(5) 0.4579(7) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.1577 0.0804 0.4362 0.079 Uiso 1 1 calc R U . . .
H17B H 0.2221 0.1331 0.4348 0.079 Uiso 1 1 calc R U . . .
H17C H 0.2273 0.0395 0.4219 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1849(3) 0.0505(4) 0.7665(6) 0.0330(17) Uani 1 1 d . . . . .
C32 C 0.0632(3) 0.6364(5) 0.8077(6) 0.0337(17) Uani 1 1 d . . . . .
H32A H 0.1045 0.6535 0.8331 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3012(3) 0.0510(5) 0.8498(7) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.3451 0.0588 0.8202 0.064 Uiso 1 1 calc R U . . .
H20B H 0.2922 0.0910 0.9064 0.064 Uiso 1 1 calc R U . . .
H20C H 0.2981 -0.0015 0.8832 0.064 Uiso 1 1 calc R U . . .
C35 C -0.0574(4) 0.5865(5) 0.7434(7) 0.046(2) Uani 1 1 d . . . . .
H35A H -0.0997 0.5704 0.7211 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2640(4) 0.3536(5) 0.9159(6) 0.0381(19) Uani 1 1 d . . . . .
H21A H 0.3012 0.3864 0.8921 0.046 Uiso 1 1 calc R U . . .
H21B H 0.2562 0.3638 0.9958 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1391(4) 0.3251(4) 0.5362(5) 0.0358(19) Uani 1 1 d . . . . .
C11 C 0.2676(4) 0.0751(4) 0.6419(6) 0.0339(17) Uani 1 1 d . . . . .
C9 C 0.2534(5) 0.4834(5) 0.6359(8) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.2205 0.5194 0.6659 0.082 Uiso 1 1 calc R U . . .
H9B H 0.2840 0.4690 0.6949 0.082 Uiso 1 1 calc R U . . .
H9C H 0.2770 0.5095 0.5754 0.082 Uiso 1 1 calc R U . . .
C26 C -0.0288(4) 0.8646(4) 0.6631(7) 0.044(2) Uani 1 1 d . . . . .
H26A H -0.0410 0.8484 0.5904 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0274(3) 0.6487(4) 0.6899(6) 0.0367(17) Uani 1 1 d . . . . .
H36A H -0.0499 0.6740 0.6309 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0027(5) 0.9126(6) 0.8721(8) 0.062(3) Uani 1 1 d . . . . .
H29A H 0.0144 0.9287 0.9451 0.074 Uiso 1 1 calc R U . . .
B1 B 0.0650(4) 0.7543(4) 0.6588(6) 0.0252(17) Uani 1 1 d . . . . .
C7 C 0.0753(5) 0.2885(5) 0.5086(8) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.0825 0.2372 0.4735 0.089 Uiso 1 1 calc R U . . .
H7B H 0.0499 0.2815 0.5769 0.089 Uiso 1 1 calc R U . . .
H7C H 0.0514 0.3228 0.4573 0.089 Uiso 1 1 calc R U . . .
C28 C -0.0479(5) 0.9492(5) 0.8188(10) 0.066(3) Uani 1 1 d . . . . .
H28A H -0.0713 0.9906 0.8536 0.079 Uiso 1 1 calc R U . . .
C33 C 0.0335(4) 0.5730(5) 0.8609(7) 0.0433(19) Uani 1 1 d . . . . .
H33A H 0.0552 0.5469 0.9201 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0639(4) 0.9240(5) 0.7125(9) 0.062(2) Uani 1 1 d . . . . .
H27A H -0.0991 0.9478 0.6739 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1570(4) 0.0604(4) 0.6567(6) 0.0356(18) Uani 1 1 d . . . . .
C8 C 0.1011(5) 0.4555(5) 0.6230(7) 0.056(2) Uani 1 1 d . . . . .
H8A H 0.1219 0.5019 0.6561 0.084 Uiso 1 1 calc R U . . .
H8B H 0.0754 0.4717 0.5584 0.084 Uiso 1 1 calc R U . . .
H8C H 0.0727 0.4306 0.6781 0.084 Uiso 1 1 calc R U . . .
C10 C 0.3216(5) 0.3326(6) 0.5226(8) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.3454 0.3778 0.5528 0.106 Uiso 1 1 calc R U . . .
H10B H 0.3361 0.2844 0.5598 0.106 Uiso 1 1 calc R U . . .
H10C H 0.3300 0.3284 0.4426 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3346(4) 0.0854(5) 0.5947(8) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.3666 0.0834 0.6550 0.077 Uiso 1 1 calc R U . . .
H16B H 0.3435 0.0430 0.5414 0.077 Uiso 1 1 calc R U . . .
H16C H 0.3375 0.1364 0.5568 0.077 Uiso 1 1 calc R U . . .
C1 C 0.2009(4) 0.2920(5) 0.5108(6) 0.044(2) Uani 1 1 d . . . . .
H1A H 0.2080 0.2398 0.4742 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1474(4) 0.0334(5) 0.8695(7) 0.048(2) Uani 1 1 d . . . . .
H19A H 0.1009 0.0314 0.8519 0.071 Uiso 1 1 calc R U . . .
H19B H 0.1612 -0.0175 0.9000 0.071 Uiso 1 1 calc R U . . .
H19C H 0.1554 0.0749 0.9244 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0864(4) 0.0538(5) 0.6308(7) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.0621 0.0439 0.6995 0.074 Uiso 1 1 calc R U . . .
H18B H 0.0713 0.1030 0.5970 0.074 Uiso 1 1 calc R U . . .
H18C H 0.0794 0.0102 0.5787 0.074 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
Co1 C14 2.025(7) . ?
Co1 C15 2.043(7) . ?
Co1 C11 2.078(7) . ?
Co1 C13 2.082(7) . ?
Co1 C12 2.132(7) . ?
Co1 S1 2.1511(19) . ?
Co1 S2 2.168(2) . ?
Co1 Fe1 2.5871(13) . ?
Fe1 C4 2.084(7) . ?
Fe1 C3 2.098(7) . ?
Fe1 C1 2.093(7) . ?
Fe1 C5 2.107(7) . ?
Fe1 C2 2.127(7) . ?
Fe1 S2 2.2133(19) . ?
Fe1 S1 2.2215(19) . ?
Fe1 S3 2.2224(19) . ?
S1 C22 1.829(7) . ?
S2 C24 1.831(7) . ?
S3 C23 1.813(7) . ?
S3 C21 1.816(8) . ?
C39 C40 1.360(10) . ?
C39 C38 1.389(9) . ?
C38 C37 1.395(9) . ?
C48 C47 1.391(10) . ?
C48 C43 1.403(9) . ?
C37 C42 1.388(9) . ?
C37 B1 1.639(9) . ?
C44 C45 1.387(10) . ?
C44 C43 1.397(10) . ?
C24 C23 1.503(11) . ?
C4 C5 1.418(10) . ?
C4 C3 1.441(10) . ?
C4 C9 1.503(11) . ?
C22 C21 1.498(11) . ?
C43 B1 1.647(10) . ?
C42 C41 1.382(9) . ?
C12 C11 1.414(11) . ?
C12 C13 1.426(11) . ?
C12 C17 1.487(11) . ?
C41 C40 1.371(10) . ?
C15 C14 1.404(10) . ?
C15 C11 1.446(10) . ?
C15 C20 1.504(11) . ?
C30 C29 1.362(12) . ?
C30 C25 1.402(11) . ?
C47 C46 1.384(10) . ?
C45 C46 1.365(10) . ?
C34 C35 1.358(12) . ?
C34 C33 1.372(11) . ?
C3 C2 1.420(10) . ?
C3 C8 1.474(11) . ?
C31 C36 1.392(9) . ?
C31 C32 1.403(10) . ?
C31 B1 1.635(10) . ?
C5 C1 1.391(12) . ?
C5 C10 1.502(12) . ?
C25 C26 1.386(10) . ?
C25 B1 1.638(10) . ?
C14 C13 1.449(10) . ?
C14 C19 1.487(11) . ?
C32 C33 1.393(11) . ?
C35 C36 1.382(10) . ?
C2 C1 1.425(11) . ?
C2 C7 1.490(11) . ?
C11 C16 1.501(11) . ?
C26 C27 1.375(11) . ?
C29 C28 1.370(14) . ?
C28 C27 1.387(15) . ?
C13 C18 1.489(10) . ?

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
C14 Co1 C15 40.4(3) . . ?
C14 Co1 C11 68.4(3) . . ?
C15 Co1 C11 41.1(3) . . ?
C14 Co1 C13 41.3(3) . . ?
C15 Co1 C13 68.0(3) . . ?
C11 Co1 C13 67.0(3) . . ?
C14 Co1 C12 67.9(3) . . ?
C15 Co1 C12 67.4(3) . . ?
C11 Co1 C12 39.2(3) . . ?
C13 Co1 C12 39.5(3) . . ?
C14 Co1 S1 134.5(2) . . ?
C15 Co1 S1 100.8(2) . . ?
C11 Co1 S1 97.9(2) . . ?
C13 Co1 S1 164.9(2) . . ?
C12 Co1 S1 127.8(2) . . ?
C14 Co1 S2 103.8(2) . . ?
C15 Co1 S2 139.7(2) . . ?
C11 Co1 S2 163.2(2) . . ?
C13 Co1 S2 97.1(2) . . ?
C12 Co1 S2 124.4(2) . . ?
S1 Co1 S2 97.95(8) . . ?
C14 Co1 Fe1 158.1(2) . . ?
C15 Co1 Fe1 155.7(2) . . ?
C11 Co1 Fe1 133.3(2) . . ?
C13 Co1 Fe1 135.8(2) . . ?
C12 Co1 Fe1 125.3(2) . . ?
S1 Co1 Fe1 54.99(5) . . ?
S2 Co1 Fe1 54.62(5) . . ?
C4 Fe1 C3 40.3(3) . . ?
C4 Fe1 C1 66.0(3) . . ?
C3 Fe1 C1 65.8(3) . . ?
C4 Fe1 C5 39.5(3) . . ?
C3 Fe1 C5 66.4(3) . . ?
C1 Fe1 C5 38.7(3) . . ?
C4 Fe1 C2 66.9(3) . . ?
C3 Fe1 C2 39.3(3) . . ?
C1 Fe1 C2 39.5(3) . . ?
C5 Fe1 C2 66.1(3) . . ?
C4 Fe1 S2 151.5(2) . . ?
C3 Fe1 S2 111.3(2) . . ?
C1 Fe1 S2 109.3(3) . . ?
C5 Fe1 S2 147.4(2) . . ?
C2 Fe1 S2 91.4(2) . . ?
C4 Fe1 S1 113.9(2) . . ?
C3 Fe1 S1 154.1(2) . . ?
C1 Fe1 S1 104.7(2) . . ?
C5 Fe1 S1 90.9(2) . . ?
C2 Fe1 S1 142.8(2) . . ?
S2 Fe1 S1 94.58(7) . . ?
C4 Fe1 S3 89.8(2) . . ?
C3 Fe1 S3 92.8(2) . . ?
C1 Fe1 S3 155.3(2) . . ?
C5 Fe1 S3 122.7(2) . . ?
C2 Fe1 S3 127.7(2) . . ?
S2 Fe1 S3 89.51(7) . . ?
S1 Fe1 S3 89.11(7) . . ?
C4 Fe1 Co1 148.4(2) . . ?
C3 Fe1 Co1 144.9(2) . . ?
C1 Fe1 Co1 88.7(2) . . ?
C5 Fe1 Co1 108.8(2) . . ?
C2 Fe1 Co1 105.9(2) . . ?
S2 Fe1 Co1 53.01(5) . . ?
S1 Fe1 Co1 52.48(5) . . ?
S3 Fe1 Co1 115.79(6) . . ?
C22 S1 Co1 111.7(2) . . ?
C22 S1 Fe1 105.2(3) . . ?
Co1 S1 Fe1 72.53(6) . . ?
C24 S2 Co1 114.0(3) . . ?
C24 S2 Fe1 106.0(2) . . ?
Co1 S2 Fe1 72.37(6) . . ?
C23 S3 C21 102.5(4) . . ?
C23 S3 Fe1 105.7(3) . . ?
C21 S3 Fe1 105.3(3) . . ?
C40 C39 C38 120.9(6) . . ?
C39 C38 C37 122.1(6) . . ?
C47 C48 C43 122.7(7) . . ?
C42 C37 C38 114.9(6) . . ?
C42 C37 B1 121.4(6) . . ?
C38 C37 B1 123.5(6) . . ?
C45 C44 C43 123.3(7) . . ?
C23 C24 S2 110.5(5) . . ?
C5 C4 C3 107.2(6) . . ?
C5 C4 C9 128.1(7) . . ?
C3 C4 C9 124.6(7) . . ?
C5 C4 Fe1 71.1(4) . . ?
C3 C4 Fe1 70.4(4) . . ?
C9 C4 Fe1 126.9(5) . . ?
C21 C22 S1 109.1(5) . . ?
C44 C43 C48 115.0(6) . . ?
C44 C43 B1 121.4(6) . . ?
C48 C43 B1 123.4(6) . . ?
C41 C42 C37 123.0(7) . . ?
C11 C12 C13 107.9(7) . . ?
C11 C12 C17 125.4(7) . . ?
C13 C12 C17 126.6(7) . . ?
C11 C12 Co1 68.3(4) . . ?
C13 C12 Co1 68.3(4) . . ?
C17 C12 Co1 131.6(6) . . ?
C40 C41 C42 120.3(7) . . ?
C14 C15 C11 108.0(6) . . ?
C14 C15 C20 126.3(7) . . ?
C11 C15 C20 125.7(7) . . ?
C14 C15 Co1 69.1(4) . . ?
C11 C15 Co1 70.7(4) . . ?
C20 C15 Co1 125.1(5) . . ?
C29 C30 C25 123.8(9) . . ?
C46 C47 C48 119.1(7) . . ?
C46 C45 C44 119.3(7) . . ?
C35 C34 C33 119.2(7) . . ?
C2 C3 C4 108.3(6) . . ?
C2 C3 C8 125.0(8) . . ?
C4 C3 C8 126.5(7) . . ?
C2 C3 Fe1 71.5(4) . . ?
C4 C3 Fe1 69.3(4) . . ?
C8 C3 Fe1 127.9(5) . . ?
C45 C46 C47 120.5(7) . . ?
C36 C31 C32 114.4(6) . . ?
C36 C31 B1 121.2(6) . . ?
C32 C31 B1 124.1(6) . . ?
C1 C5 C4 108.1(7) . . ?
C1 C5 C10 126.2(8) . . ?
C4 C5 C10 125.7(8) . . ?
C1 C5 Fe1 70.1(4) . . ?
C4 C5 Fe1 69.4(4) . . ?
C10 C5 Fe1 127.7(5) . . ?
C39 C40 C41 118.7(6) . . ?
C24 C23 S3 113.2(5) . . ?
C26 C25 C30 113.7(7) . . ?
C26 C25 B1 125.3(7) . . ?
C30 C25 B1 120.9(6) . . ?
C15 C14 C13 107.9(6) . . ?
C15 C14 C19 127.0(7) . . ?
C13 C14 C19 125.1(6) . . ?
C15 C14 Co1 70.5(4) . . ?
C13 C14 Co1 71.4(4) . . ?
C19 C14 Co1 124.9(6) . . ?
C33 C32 C31 122.5(7) . . ?
C34 C35 C36 120.4(7) . . ?
C22 C21 S3 112.3(5) . . ?
C3 C2 C1 106.3(7) . . ?
C3 C2 C7 128.6(8) . . ?
C1 C2 C7 125.1(7) . . ?
C3 C2 Fe1 69.3(4) . . ?
C1 C2 Fe1 69.0(4) . . ?
C7 C2 Fe1 128.2(5) . . ?
C12 C11 C15 108.2(7) . . ?
C12 C11 C16 126.1(7) . . ?
C15 C11 C16 125.6(7) . . ?
C12 C11 Co1 72.4(4) . . ?
C15 C11 Co1 68.2(4) . . ?
C16 C11 Co1 128.4(5) . . ?
C27 C26 C25 123.8(8) . . ?
C35 C36 C31 123.3(7) . . ?
C30 C29 C28 120.6(9) . . ?
C31 B1 C25 103.6(5) . . ?
C31 B1 C37 112.7(5) . . ?
C25 B1 C37 112.6(5) . . ?
C31 B1 C43 111.8(6) . . ?
C25 B1 C43 111.1(6) . . ?
C37 B1 C43 105.1(5) . . ?
C29 C28 C27 118.1(8) . . ?
C34 C33 C32 120.1(8) . . ?
C26 C27 C28 119.9(9) . . ?
C12 C13 C14 107.8(6) . . ?
C12 C13 C18 127.5(7) . . ?
C14 C13 C18 124.6(7) . . ?
C12 C13 Co1 72.1(4) . . ?
C14 C13 Co1 67.3(4) . . ?
C18 C13 Co1 127.4(6) . . ?
C5 C1 C2 110.0(7) . . ?
C5 C1 Fe1 71.2(4) . . ?
C2 C1 Fe1 71.5(4) . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1843162'
loop_
_audit_author_name
_audit_author_address
'Yahui Zhang'
;Dalian University of Techonology
China
;
_audit_update_record             
;
2018-08-31 deposited with the CCDC.	2019-09-30 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            'C48 H59 B Fe Ru S3'
_chemical_formula_weight         899.86

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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.5349(4)
_cell_length_b                   15.8332(5)
_cell_length_c                   18.3897(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.6940(10)
_cell_angle_gamma                90
_cell_volume                     4522.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40195
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7975
_reflns_number_gt                6801
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0370P)²+4.7612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7975
_refine_ls_number_parameters     492
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Ru1 Ru 0.14189(2) 1.68732(2) 0.40783(2) 0.02080(10) Uani 0.7491(19) 1 d . . P A
1
Fe1 Fe 0.27526(2) 1.70290(2) 0.31252(2) 0.01923(12) Uani 0.7491(19) 1 d . . P A
1
Fe2 Fe 0.14189(2) 1.68732(2) 0.40783(2) 0.02080(10) Uani 0.2509(19) 1 d . . P A
2
Ru2 Ru 0.27526(2) 1.70290(2) 0.31252(2) 0.01923(12) Uani 0.2509(19) 1 d . . P A
2
S1 S 0.13606(4) 1.67982(5) 0.28613(4) 0.02622(16) Uani 1 1 d . . . . .
S2 S 0.27018(4) 1.75241(4) 0.42724(4) 0.02483(16) Uani 1 1 d . . . . .
S3 S 0.25536(5) 1.83682(4) 0.27451(4) 0.03022(17) Uani 1 1 d . . . . .
C48 C 0.14168(17) 1.31204(16) 0.27130(15) 0.0241(6) Uani 1 1 d . . . . .
H48A H 0.1112 1.3038 0.3152 0.029 Uiso 1 1 calc R U . . .
C37 C 0.17432(16) 1.13493(16) 0.35168(14) 0.0211(6) Uani 1 1 d . . . . .
C35 C 0.30663(19) 1.31662(18) 0.50507(16) 0.0300(6) Uani 1 1 d . . . . .
H35A H 0.2824 1.3234 0.5519 0.036 Uiso 1 1 calc R U . . .
B1 B 0.25146(19) 1.19536(18) 0.31989(16) 0.0208(6) Uani 1 1 d . . . . .
C43 C 0.21541(16) 1.26327(16) 0.25853(14) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.29777(16) 1.25350(15) 0.38369(14) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.2603(2) 1.86827(18) 0.42177(17) 0.0372(7) Uani 1 1 d . . . . .
H23A H 0.1994 1.8844 0.4288 0.045 Uiso 1 1 calc R U . . .
H23B H 0.2948 1.8942 0.4615 0.045 Uiso 1 1 calc R U . . .
C36 C 0.26465(17) 1.26651(17) 0.45307(15) 0.0261(6) Uani 1 1 d . . . . .
H36A H 0.2117 1.2404 0.4654 0.031 Uiso 1 1 calc R U . . .
C38 C 0.09642(17) 1.11920(17) 0.31477(14) 0.0241(6) Uani 1 1 d . . . . .
H38A H 0.0855 1.1477 0.2702 0.029 Uiso 1 1 calc R U . . .
C34 C 0.38292(18) 1.35626(18) 0.48869(16) 0.0315(7) Uani 1 1 d . . . . .
H34A H 0.4122 1.3894 0.5242 0.038 Uiso 1 1 calc R U . . .
C41 C 0.12341(18) 1.03519(17) 0.44395(15) 0.0274(6) Uani 1 1 d . . . . .
H41A H 0.1331 1.0073 0.4890 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1397(2) 1.8553(2) 0.27469(19) 0.0440(8) Uani 1 1 d . . . . .
H22A H 0.1200 1.8662 0.3248 0.053 Uiso 1 1 calc DR U . . .
H22B H 0.1251 1.9050 0.2443 0.053 Uiso 1 1 calc R U . . .
C32 C 0.37375(17) 1.29692(17) 0.36887(15) 0.0254(6) Uani 1 1 d . . . . .
H32A H 0.3975 1.2919 0.3217 0.030 Uiso 1 1 calc R U . . .
C25 C 0.32048(16) 1.12850(16) 0.28403(14) 0.0225(6) Uani 1 1 d . . . . .
C11 C 0.13363(18) 1.63284(19) 0.51899(15) 0.0301(6) Uani 1 1 d . . . . .
C14 C 0.01572(17) 1.65935(18) 0.44578(15) 0.0278(6) Uani 1 1 d . . . . .
C5 C 0.41077(17) 1.68758(18) 0.30478(17) 0.0306(7) Uani 1 1 d . . . . .
C45 C 0.22922(19) 1.34187(18) 0.14415(15) 0.0299(6) Uani 1 1 d . . . . .
H45A H 0.2604 1.3521 0.1009 0.036 Uiso 1 1 calc R U . . .
C47 C 0.11156(17) 1.37218(17) 0.22188(16) 0.0283(6) Uani 1 1 d . . . . .
H47A H 0.0607 1.4031 0.2321 0.034 Uiso 1 1 calc R U . . .
C40 C 0.04760(18) 1.02166(17) 0.40541(16) 0.0293(6) Uani 1 1 d . . . . .
H40A H 0.0053 0.9840 0.4233 0.035 Uiso 1 1 calc R U . . .
C46 C 0.15515(19) 1.38708(18) 0.15823(16) 0.0307(7) Uani 1 1 d . . . . .
H46A H 0.1345 1.4280 0.1245 0.037 Uiso 1 1 calc R U . . .
C42 C 0.18542(17) 1.08953(16) 0.41679(15) 0.0246(6) Uani 1 1 d . . . . .
H42A H 0.2377 1.0963 0.4434 0.030 Uiso 1 1 calc R U . . .
C44 C 0.25790(17) 1.28109(18) 0.19381(15) 0.0260(6) Uani 1 1 d . . . . .
H44A H 0.3087 1.2504 0.1831 0.031 Uiso 1 1 calc R U . . .
C2 C 0.31559(17) 1.57640(17) 0.29225(16) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.37388(17) 1.61622(18) 0.34173(16) 0.0296(6) Uani 1 1 d . . . . .
C39 C 0.03448(18) 1.06376(18) 0.34051(16) 0.0293(6) Uani 1 1 d . . . . .
H39A H -0.0171 1.0548 0.3133 0.035 Uiso 1 1 calc R U . . .
C26 C 0.39872(17) 1.10625(17) 0.31666(16) 0.0276(6) Uani 1 1 d . . . . .
H26A H 0.4148 1.1326 0.3612 0.033 Uiso 1 1 calc R U . . .
C33 C 0.41623(18) 1.34705(18) 0.41979(17) 0.0308(7) Uani 1 1 d . . . . .
H33A H 0.4681 1.3750 0.4073 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3563(2) 1.02659(19) 0.18865(18) 0.0409(8) Uani 1 1 d . . . . .
H29A H 0.3411 0.9995 0.1443 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0136(2) 1.5188(2) 0.37146(19) 0.0467(9) Uani 1 1 d . . . . .
H18A H -0.0355 1.5455 0.3467 0.070 Uiso 1 1 calc R U . . .
H18B H 0.0576 1.5046 0.3357 0.070 Uiso 1 1 calc R U . . .
H18C H -0.0054 1.4672 0.3959 0.070 Uiso 1 1 calc R U . . .
C10 C 0.48204(19) 1.7415(2) 0.3342(2) 0.0474(9) Uani 1 1 d . . . . .
H10A H 0.4931 1.7269 0.3853 0.071 Uiso 1 1 calc R U . . .
H10B H 0.5343 1.7318 0.3060 0.071 Uiso 1 1 calc R U . . .
H10C H 0.4655 1.8011 0.3307 0.071 Uiso 1 1 calc R U . . .
C19 C -0.0650(2) 1.6989(2) 0.41569(18) 0.0422(8) Uani 1 1 d . . . . .
H19A H -0.0736 1.7542 0.4384 0.063 Uiso 1 1 calc R U . . .
H19B H -0.0598 1.7059 0.3630 0.063 Uiso 1 1 calc R U . . .
H19C H -0.1143 1.6623 0.4260 0.063 Uiso 1 1 calc R U . . .
C15 C 0.06707(19) 1.69284(18) 0.50425(15) 0.0303(7) Uani 1 1 d . . . . .
C30 C 0.30076(19) 1.08521(18) 0.21906(16) 0.0311(7) Uani 1 1 d . . . . .
H30A H 0.2475 1.0965 0.1951 0.037 Uiso 1 1 calc R U . . .
C4 C 0.37610(18) 1.68985(17) 0.23271(17) 0.0297(7) Uani 1 1 d . . . . .
C17 C 0.1709(2) 1.4806(2) 0.4796(2) 0.0495(9) Uani 1 1 d . . . . .
H17A H 0.1516 1.4418 0.4412 0.074 Uiso 1 1 calc R U . . .
H17B H 0.2327 1.4913 0.4746 0.074 Uiso 1 1 calc R U . . .
H17C H 0.1600 1.4554 0.5272 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4016(2) 1.7493(2) 0.17399(18) 0.0399(8) Uani 1 1 d . . . . .
H9A H 0.4434 1.7901 0.1934 0.060 Uiso 1 1 calc R U . . .
H9B H 0.4275 1.7175 0.1341 0.060 Uiso 1 1 calc R U . . .
H9C H 0.3506 1.7794 0.1559 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2903(2) 1.90229(19) 0.34991(18) 0.0430(8) Uani 1 1 d . . . . .
H24A H 0.3540 1.9056 0.3505 0.052 Uiso 1 1 calc R U . . .
H24B H 0.2676 1.9602 0.3430 0.052 Uiso 1 1 calc R U . . .
C3 C 0.31674(17) 1.62217(18) 0.22528(16) 0.0286(6) Uani 1 1 d . . . . .
C27 C 0.45425(19) 1.04702(18) 0.28681(19) 0.0383(8) Uani 1 1 d . . . . .
H27A H 0.5069 1.0339 0.3111 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2693(2) 1.5978(2) 0.15671(17) 0.0399(8) Uani 1 1 d . . . . .
H8A H 0.2324 1.5490 0.1663 0.060 Uiso 1 1 calc R U . . .
H8B H 0.2337 1.6453 0.1401 0.060 Uiso 1 1 calc R U . . .
H8C H 0.3108 1.5832 0.1190 0.060 Uiso 1 1 calc R U . . .
C12 C 0.12263(19) 1.56222(18) 0.47292(16) 0.0319(7) Uani 1 1 d . . . . .
C7 C 0.2681(2) 1.49536(19) 0.30414(18) 0.0384(7) Uani 1 1 d . . . . .
H7A H 0.2323 1.4827 0.2612 0.058 Uiso 1 1 calc R U . . .
H7B H 0.3095 1.4495 0.3122 0.058 Uiso 1 1 calc R U . . .
H7C H 0.2313 1.5009 0.3468 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3988(2) 1.5860(2) 0.41570(18) 0.0404(8) Uani 1 1 d . . . . .
H6A H 0.4400 1.6256 0.4378 0.061 Uiso 1 1 calc R U . . .
H6B H 0.3475 1.5823 0.4460 0.061 Uiso 1 1 calc R U . . .
H6C H 0.4255 1.5300 0.4120 0.061 Uiso 1 1 calc R U . . .
C13 C 0.05096(18) 1.57885(18) 0.42677(15) 0.0301(6) Uani 1 1 d . . . . .
C21 C 0.0967(2) 1.7777(2) 0.24458(18) 0.0417(8) Uani 1 1 d . . . . .
H21A H 0.1062 1.7752 0.1915 0.050 Uiso 1 1 calc R U . . .
H21B H 0.0339 1.7820 0.2523 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4337(2) 1.00758(19) 0.22272(19) 0.0423(8) Uani 1 1 d . . . . .
H28A H 0.4720 0.9678 0.2020 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2025(2) 1.6394(2) 0.57692(17) 0.0456(8) Uani 1 1 d . . . . .
H16A H 0.1976 1.6938 0.6019 0.068 Uiso 1 1 calc R U . . .
H16B H 0.1955 1.5935 0.6121 0.068 Uiso 1 1 calc R U . . .
H16C H 0.2593 1.6351 0.5545 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0482(3) 1.7723(2) 0.54593(19) 0.0509(9) Uani 1 1 d . . . . .
H20A H -0.0012 1.8012 0.5235 0.076 Uiso 1 1 calc R U . . .
H20B H 0.0348 1.7580 0.5964 0.076 Uiso 1 1 calc R U . . .
H20C H 0.0985 1.8095 0.5450 0.076 Uiso 1 1 calc R U . . .
H50 H 0.104(2) 1.7827(18) 0.4004(15) 0.057(10) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C15 2.134(3) . ?
Ru1 C14 2.135(3) . ?
Ru1 C11 2.224(3) . ?
Ru1 S1 2.2420(7) . ?
Ru1 C13 2.254(3) . ?
Ru1 S2 2.2680(7) . ?
Ru1 C12 2.335(3) . ?
Ru1 Fe1 2.7411(4) . ?
Fe1 C1 2.121(3) . ?
Fe1 C5 2.126(3) . ?
Fe1 C2 2.133(3) . ?
Fe1 C3 2.156(3) . ?
Fe1 C4 2.169(3) . ?
Fe1 S1 2.2404(7) . ?
Fe1 S3 2.2528(8) . ?
Fe1 S2 2.2530(7) . ?
Fe2 C15 2.134(3) . ?
Fe2 C14 2.135(3) . ?
Fe2 C11 2.224(3) . ?
Fe2 S1 2.2420(7) . ?
Fe2 C13 2.254(3) . ?
Fe2 S2 2.2680(7) . ?
Fe2 C12 2.335(3) . ?
Fe2 Ru2 2.7411(4) . ?
Ru2 C1 2.121(3) . ?
Ru2 C5 2.126(3) . ?
Ru2 C2 2.133(3) . ?
Ru2 C3 2.156(3) . ?
Ru2 C4 2.169(3) . ?
Ru2 S1 2.2404(7) . ?
Ru2 S3 2.2528(8) . ?
Ru2 S2 2.2530(7) . ?
S1 C21 1.830(3) . ?
S2 C23 1.844(3) . ?
S3 C24 1.809(3) . ?
S3 C22 1.821(3) . ?
C48 C47 1.393(4) . ?
C48 C43 1.404(4) . ?
C37 C38 1.403(4) . ?
C37 C42 1.405(4) . ?
C37 B1 1.646(4) . ?
C35 C34 1.378(4) . ?
C35 C36 1.398(4) . ?
B1 C31 1.650(4) . ?
B1 C43 1.652(4) . ?
B1 C25 1.650(4) . ?
C43 C44 1.397(4) . ?
C31 C36 1.397(4) . ?
C31 C32 1.396(4) . ?
C23 C24 1.506(4) . ?
C38 C39 1.390(4) . ?
C34 C33 1.382(4) . ?
C41 C40 1.384(4) . ?
C41 C42 1.389(4) . ?
C22 C21 1.502(5) . ?
C32 C33 1.388(4) . ?
C25 C26 1.394(4) . ?
C25 C30 1.408(4) . ?
C11 C12 1.412(4) . ?
C11 C15 1.428(4) . ?
C11 C16 1.504(4) . ?
C14 C13 1.432(4) . ?
C14 C15 1.433(4) . ?
C14 C19 1.501(4) . ?
C5 C4 1.425(4) . ?
C5 C1 1.441(4) . ?
C5 C10 1.494(4) . ?
C45 C46 1.382(4) . ?
C45 C44 1.396(4) . ?
C47 C46 1.380(4) . ?
C40 C39 1.380(4) . ?
C2 C1 1.423(4) . ?
C2 C3 1.429(4) . ?
C2 C7 1.498(4) . ?
C1 C6 1.489(4) . ?
C26 C27 1.392(4) . ?
C29 C28 1.381(5) . ?
C29 C30 1.390(4) . ?
C18 C13 1.503(4) . ?
C15 C20 1.504(4) . ?
C4 C3 1.419(4) . ?
C4 C9 1.490(4) . ?
C17 C12 1.498(4) . ?
C3 C8 1.503(4) . ?
C27 C28 1.368(5) . ?
C12 C13 1.416(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
C15 Ru1 C14 39.23(11) . . ?
C15 Ru1 C11 38.18(10) . . ?
C14 Ru1 C11 63.62(11) . . ?
C15 Ru1 S1 144.68(9) . . ?
C14 Ru1 S1 106.81(8) . . ?
C11 Ru1 S1 153.50(8) . . ?
C15 Ru1 C13 63.51(11) . . ?
C14 Ru1 C13 37.97(11) . . ?
C11 Ru1 C13 61.25(11) . . ?
S1 Ru1 C13 95.51(8) . . ?
C15 Ru1 S2 109.70(9) . . ?
C14 Ru1 S2 148.35(8) . . ?
C11 Ru1 S2 95.28(8) . . ?
S1 Ru1 S2 101.89(3) . . ?
C13 Ru1 S2 150.84(8) . . ?
C15 Ru1 C12 62.25(10) . . ?
C14 Ru1 C12 62.14(10) . . ?
C11 Ru1 C12 35.98(11) . . ?
S1 Ru1 C12 117.57(8) . . ?
C13 Ru1 C12 35.90(11) . . ?
S2 Ru1 C12 115.00(8) . . ?
C15 Ru1 Fe1 162.05(8) . . ?
C14 Ru1 Fe1 158.70(8) . . ?
C11 Ru1 Fe1 132.47(7) . . ?
S1 Ru1 Fe1 52.273(18) . . ?
C13 Ru1 Fe1 130.35(7) . . ?
S2 Ru1 Fe1 52.429(19) . . ?
C12 Ru1 Fe1 120.44(7) . . ?
C1 Fe1 C5 39.67(11) . . ?
C1 Fe1 C2 39.09(11) . . ?
C5 Fe1 C2 65.66(11) . . ?
C1 Fe1 C3 65.38(11) . . ?
C5 Fe1 C3 65.00(11) . . ?
C2 Fe1 C3 38.93(11) . . ?
C1 Fe1 C4 65.45(11) . . ?
C5 Fe1 C4 38.74(12) . . ?
C2 Fe1 C4 64.93(11) . . ?
C3 Fe1 C4 38.31(10) . . ?
C1 Fe1 S1 129.91(8) . . ?
C5 Fe1 S1 157.07(8) . . ?
C2 Fe1 S1 95.38(8) . . ?
C3 Fe1 S1 92.21(8) . . ?
C4 Fe1 S1 122.75(8) . . ?
C1 Fe1 S3 141.59(8) . . ?
C5 Fe1 S3 102.65(8) . . ?
C2 Fe1 S3 150.37(8) . . ?
C3 Fe1 S3 111.61(8) . . ?
C4 Fe1 S3 88.70(8) . . ?
S1 Fe1 S3 87.59(3) . . ?
C1 Fe1 S2 91.22(8) . . ?
C5 Fe1 S2 98.53(9) . . ?
C2 Fe1 S2 120.27(8) . . ?
C3 Fe1 S2 156.53(8) . . ?
C4 Fe1 S2 134.46(8) . . ?
S1 Fe1 S2 102.41(3) . . ?
S3 Fe1 S2 87.52(3) . . ?
C1 Fe1 Ru1 109.21(8) . . ?
C5 Fe1 Ru1 142.13(9) . . ?
C2 Fe1 Ru1 104.66(8) . . ?
C3 Fe1 Ru1 131.11(8) . . ?
C4 Fe1 Ru1 168.99(8) . . ?
S1 Fe1 Ru1 52.325(19) . . ?
S3 Fe1 Ru1 100.44(2) . . ?
S2 Fe1 Ru1 52.925(19) . . ?
C15 Fe2 C14 39.23(11) . . ?
C15 Fe2 C11 38.18(10) . . ?
C14 Fe2 C11 63.62(11) . . ?
C15 Fe2 S1 144.68(9) . . ?
C14 Fe2 S1 106.81(8) . . ?
C11 Fe2 S1 153.50(8) . . ?
C15 Fe2 C13 63.51(11) . . ?
C14 Fe2 C13 37.97(11) . . ?
C11 Fe2 C13 61.25(11) . . ?
S1 Fe2 C13 95.51(8) . . ?
C15 Fe2 S2 109.70(9) . . ?
C14 Fe2 S2 148.35(8) . . ?
C11 Fe2 S2 95.28(8) . . ?
S1 Fe2 S2 101.89(3) . . ?
C13 Fe2 S2 150.84(8) . . ?
C15 Fe2 C12 62.25(10) . . ?
C14 Fe2 C12 62.14(10) . . ?
C11 Fe2 C12 35.98(11) . . ?
S1 Fe2 C12 117.57(8) . . ?
C13 Fe2 C12 35.90(11) . . ?
S2 Fe2 C12 115.00(8) . . ?
C15 Fe2 Ru2 162.05(8) . . ?
C14 Fe2 Ru2 158.70(8) . . ?
C11 Fe2 Ru2 132.47(7) . . ?
S1 Fe2 Ru2 52.273(18) . . ?
C13 Fe2 Ru2 130.35(7) . . ?
S2 Fe2 Ru2 52.429(19) . . ?
C12 Fe2 Ru2 120.44(7) . . ?
C1 Ru2 C5 39.67(11) . . ?
C1 Ru2 C2 39.09(11) . . ?
C5 Ru2 C2 65.66(11) . . ?
C1 Ru2 C3 65.38(11) . . ?
C5 Ru2 C3 65.00(11) . . ?
C2 Ru2 C3 38.93(11) . . ?
C1 Ru2 C4 65.45(11) . . ?
C5 Ru2 C4 38.74(12) . . ?
C2 Ru2 C4 64.93(11) . . ?
C3 Ru2 C4 38.31(10) . . ?
C1 Ru2 S1 129.91(8) . . ?
C5 Ru2 S1 157.07(8) . . ?
C2 Ru2 S1 95.38(8) . . ?
C3 Ru2 S1 92.21(8) . . ?
C4 Ru2 S1 122.75(8) . . ?
C1 Ru2 S3 141.59(8) . . ?
C5 Ru2 S3 102.65(8) . . ?
C2 Ru2 S3 150.37(8) . . ?
C3 Ru2 S3 111.61(8) . . ?
C4 Ru2 S3 88.70(8) . . ?
S1 Ru2 S3 87.59(3) . . ?
C1 Ru2 S2 91.22(8) . . ?
C5 Ru2 S2 98.53(9) . . ?
C2 Ru2 S2 120.27(8) . . ?
C3 Ru2 S2 156.53(8) . . ?
C4 Ru2 S2 134.46(8) . . ?
S1 Ru2 S2 102.41(3) . . ?
S3 Ru2 S2 87.52(3) . . ?
C1 Ru2 Fe2 109.21(8) . . ?
C5 Ru2 Fe2 142.13(9) . . ?
C2 Ru2 Fe2 104.66(8) . . ?
C3 Ru2 Fe2 131.11(8) . . ?
C4 Ru2 Fe2 168.99(8) . . ?
S1 Ru2 Fe2 52.325(19) . . ?
S3 Ru2 Fe2 100.44(2) . . ?
S2 Ru2 Fe2 52.925(19) . . ?
C21 S1 Ru2 105.63(11) . . ?
C21 S1 Fe1 105.63(11) . . ?
C21 S1 Ru1 112.41(11) . . ?
Fe1 S1 Ru1 75.40(2) . . ?
C21 S1 Fe2 112.41(11) . . ?
Ru2 S1 Fe2 75.40(2) . . ?
C23 S2 Ru2 107.39(10) . . ?
C23 S2 Fe1 107.39(10) . . ?
C23 S2 Ru1 111.79(11) . . ?
Fe1 S2 Ru1 74.65(2) . . ?
C23 S2 Fe2 111.79(11) . . ?
Ru2 S2 Fe2 74.65(2) . . ?
C24 S3 C22 101.16(16) . . ?
C24 S3 Fe1 105.23(11) . . ?
C22 S3 Fe1 106.42(12) . . ?
C24 S3 Ru2 105.23(11) . . ?
C22 S3 Ru2 106.42(12) . . ?
C47 C48 C43 122.4(3) . . ?
C38 C37 C42 114.7(2) . . ?
C38 C37 B1 124.0(2) . . ?
C42 C37 B1 121.2(2) . . ?
C34 C35 C36 120.3(3) . . ?
C37 B1 C31 112.6(2) . . ?
C37 B1 C43 112.3(2) . . ?
C31 B1 C43 105.3(2) . . ?
C37 B1 C25 104.4(2) . . ?
C31 B1 C25 111.2(2) . . ?
C43 B1 C25 111.2(2) . . ?
C44 C43 C48 115.2(2) . . ?
C44 C43 B1 123.6(2) . . ?
C48 C43 B1 121.0(2) . . ?
C36 C31 C32 115.3(2) . . ?
C36 C31 B1 124.7(2) . . ?
C32 C31 B1 119.9(2) . . ?
C24 C23 S2 112.2(2) . . ?
C35 C36 C31 122.3(3) . . ?
C39 C38 C37 123.0(3) . . ?
C35 C34 C33 119.0(3) . . ?
C40 C41 C42 120.1(3) . . ?
C21 C22 S3 107.6(2) . . ?
C33 C32 C31 123.1(3) . . ?
C26 C25 C30 114.9(3) . . ?
C26 C25 B1 123.9(2) . . ?
C30 C25 B1 121.1(2) . . ?
C12 C11 C15 109.3(3) . . ?
C12 C11 C16 124.0(3) . . ?
C15 C11 C16 126.6(3) . . ?
C12 C11 Fe2 76.32(16) . . ?
C15 C11 Fe2 67.48(15) . . ?
C16 C11 Fe2 125.1(2) . . ?
C12 C11 Ru1 76.32(16) . . ?
C15 C11 Ru1 67.48(15) . . ?
C16 C11 Ru1 125.1(2) . . ?
C13 C14 C15 107.5(2) . . ?
C13 C14 C19 127.0(3) . . ?
C15 C14 C19 125.3(3) . . ?
C13 C14 Ru1 75.51(16) . . ?
C15 C14 Ru1 70.33(16) . . ?
C19 C14 Ru1 124.0(2) . . ?
C13 C14 Fe2 75.51(16) . . ?
C15 C14 Fe2 70.33(16) . . ?
C19 C14 Fe2 124.0(2) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 C10 126.3(3) . . ?
C1 C5 C10 125.0(3) . . ?
C4 C5 Fe1 72.29(16) . . ?
C1 C5 Fe1 70.00(15) . . ?
C10 C5 Fe1 129.8(2) . . ?
C4 C5 Ru2 72.29(16) . . ?
C1 C5 Ru2 70.00(15) . . ?
C10 C5 Ru2 129.8(2) . . ?
C46 C45 C44 119.6(3) . . ?
C46 C47 C48 120.4(3) . . ?
C41 C40 C39 119.0(3) . . ?
C45 C46 C47 119.3(3) . . ?
C41 C42 C37 123.0(3) . . ?
C43 C44 C45 123.1(3) . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 C7 126.7(3) . . ?
C3 C2 C7 124.9(3) . . ?
C1 C2 Fe1 70.02(16) . . ?
C3 C2 Fe1 71.41(16) . . ?
C7 C2 Fe1 129.2(2) . . ?
C1 C2 Ru2 70.02(16) . . ?
C3 C2 Ru2 71.41(16) . . ?
C7 C2 Ru2 129.2(2) . . ?
C2 C1 C5 107.4(3) . . ?
C2 C1 C6 126.7(3) . . ?
C5 C1 C6 125.6(3) . . ?
C2 C1 Ru2 70.89(15) . . ?
C5 C1 Ru2 70.33(15) . . ?
C6 C1 Ru2 128.2(2) . . ?
C2 C1 Fe1 70.89(15) . . ?
C5 C1 Fe1 70.33(15) . . ?
C6 C1 Fe1 128.2(2) . . ?
C40 C39 C38 120.3(3) . . ?
C27 C26 C25 122.8(3) . . ?
C34 C33 C32 119.9(3) . . ?
C28 C29 C30 120.3(3) . . ?
C11 C15 C14 107.0(3) . . ?
C11 C15 C20 127.3(3) . . ?
C14 C15 C20 125.6(3) . . ?
C11 C15 Ru1 74.34(16) . . ?
C14 C15 Ru1 70.44(16) . . ?
C20 C15 Ru1 124.7(2) . . ?
C11 C15 Fe2 74.34(16) . . ?
C14 C15 Fe2 70.44(16) . . ?
C20 C15 Fe2 124.7(2) . . ?
C29 C30 C25 122.5(3) . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 C9 125.8(3) . . ?
C5 C4 C9 126.1(3) . . ?
C3 C4 Fe1 70.33(16) . . ?
C5 C4 Fe1 68.97(16) . . ?
C9 C4 Fe1 129.1(2) . . ?
C3 C4 Ru2 70.33(16) . . ?
C5 C4 Ru2 68.97(16) . . ?
C9 C4 Ru2 129.1(2) . . ?
C23 C24 S3 112.0(2) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 C8 125.9(3) . . ?
C2 C3 C8 125.6(3) . . ?
C4 C3 Ru2 71.36(16) . . ?
C2 C3 Ru2 69.67(16) . . ?
C8 C3 Ru2 128.9(2) . . ?
C4 C3 Fe1 71.36(16) . . ?
C2 C3 Fe1 69.67(16) . . ?
C8 C3 Fe1 128.9(2) . . ?
C28 C27 C26 120.5(3) . . ?
C11 C12 C13 107.5(2) . . ?
C11 C12 C17 125.2(3) . . ?
C13 C12 C17 126.8(3) . . ?
C11 C12 Fe2 67.71(16) . . ?
C13 C12 Fe2 68.90(16) . . ?
C17 C12 Fe2 134.9(2) . . ?
C11 C12 Ru1 67.71(16) . . ?
C13 C12 Ru1 68.90(16) . . ?
C17 C12 Ru1 134.9(2) . . ?
C12 C13 C14 108.6(3) . . ?
C12 C13 C18 125.6(3) . . ?
C14 C13 C18 125.6(3) . . ?
C12 C13 Ru1 75.20(16) . . ?
C14 C13 Ru1 66.52(15) . . ?
C18 C13 Ru1 127.9(2) . . ?
C12 C13 Fe2 75.20(16) . . ?
C14 C13 Fe2 66.52(15) . . ?
C18 C13 Fe2 127.9(2) . . ?
C22 C21 S1 113.2(2) . . ?
C27 C28 C29 118.9(3) . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.068



