# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_iitm151
_database_code_depnum_ccdc_archive 'CCDC 1451371'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-09-02 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            'C19 H22 Mo O2'
_chemical_formula_weight         378.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.1583(9)
_cell_length_b                   10.0150(8)
_cell_length_c                   10.7858(5)
_cell_angle_alpha                66.836(6)
_cell_angle_beta                 73.262(7)
_cell_angle_gamma                72.681(8)
_cell_volume                     851.67(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6732
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      30.8

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5550
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.977
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2974
_reflns_number_gt                2561
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0542P)²] 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         2974
_refine_ls_number_parameters     302
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.006
_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
C1 C 0.8020(8) 0.9345(5) 0.5210(5) 0.0543(14) Uani 1 1 d D . . . .
C2 C 0.7474(6) 0.8171(5) 0.5178(4) 0.0434(11) Uani 1 1 d . . . . .
C3 C 0.6014(6) 0.7934(6) 0.5987(5) 0.0505(12) Uani 1 1 d D . . . .
C4 C 0.5475(8) 0.6690(7) 0.6088(7) 0.0723(18) Uani 1 1 d . . . . .
H4 H 0.4493 0.6542 0.6602 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6379(9) 0.5726(7) 0.5443(7) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.6029 0.4908 0.5526 0.096 Uiso 1 1 calc R U . . .
C6 C 0.7862(8) 0.5965(6) 0.4638(6) 0.0685(16) Uani 1 1 d . . . . .
H6 H 0.8476 0.5311 0.4180 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8379(7) 0.7114(5) 0.4533(5) 0.0574(14) Uani 1 1 d . . . . .
H7 H 0.9368 0.7232 0.4020 0.069 Uiso 1 1 calc R U . . .
C8 C 0.8121(5) 0.5651(5) 0.7812(4) 0.0432(11) Uani 1 1 d . . . . .
C9 C 0.9978(6) 0.7320(5) 0.6914(5) 0.0474(11) Uani 1 1 d . . . . .
C10 C 0.6078(19) 0.5969(12) 1.0767(11) 0.083(5) Uani 0.478(7) 1 d D U P A 1
H10A H 0.6981 0.5379 1.1154 0.124 Uiso 0.478(7) 1 calc R U P A 1
H10B H 0.5235 0.6178 1.1481 0.124 Uiso 0.478(7) 1 calc R U P A 1
H10C H 0.5781 0.5434 1.0342 0.124 Uiso 0.478(7) 1 calc R U P A 1
C11 C 0.645(2) 0.7414(14) 0.9698(15) 0.046(4) Uani 0.478(7) 1 d D U P A 1
C12 C 0.5392(13) 0.856(2) 0.8916(16) 0.039(3) Uani 0.478(7) 1 d D U P A 1
C13 C 0.613(2) 0.9788(14) 0.8155(13) 0.035(3) Uani 0.478(7) 1 d D U P A 1
C14 C 0.7631(19) 0.9417(18) 0.8488(14) 0.037(3) Uani 0.478(7) 1 d D U P A 1
C15 C 0.7811(18) 0.796(2) 0.9478(17) 0.039(4) Uani 0.478(7) 1 d D U P A 1
C16 C 0.3762(12) 0.8510(17) 0.8920(13) 0.077(4) Uani 0.478(7) 1 d D U P A 1
H16A H 0.3303 0.9430 0.8297 0.115 Uiso 0.478(7) 1 calc R U P A 1
H16B H 0.3797 0.7704 0.8635 0.115 Uiso 0.478(7) 1 calc R U P A 1
H16C H 0.3147 0.8368 0.9831 0.115 Uiso 0.478(7) 1 calc R U P A 1
C17 C 0.5350(18) 1.1258(12) 0.7256(11) 0.078(4) Uani 0.478(7) 1 d D U P A 1
H17A H 0.4344 1.1190 0.7212 0.118 Uiso 0.478(7) 1 calc R U P A 1
H17B H 0.5229 1.2014 0.7636 0.118 Uiso 0.478(7) 1 calc R U P A 1
H17C H 0.5979 1.1507 0.6348 0.118 Uiso 0.478(7) 1 calc R U P A 1
C18 C 0.8748(16) 1.0419(14) 0.8049(13) 0.071(4) Uani 0.478(7) 1 d D U P A 1
H18A H 0.9670 0.9877 0.8423 0.107 Uiso 0.478(7) 1 calc R U P A 1
H18B H 0.9024 1.0783 0.7064 0.107 Uiso 0.478(7) 1 calc R U P A 1
H18C H 0.8267 1.1241 0.8378 0.107 Uiso 0.478(7) 1 calc R U P A 1
C19 C 0.9145(18) 0.7161(18) 1.0238(14) 0.086(5) Uani 0.478(7) 1 d D U P A 1
H19A H 0.9916 0.7758 0.9901 0.130 Uiso 0.478(7) 1 calc R U P A 1
H19B H 0.8762 0.6993 1.1203 0.130 Uiso 0.478(7) 1 calc R U P A 1
H19C H 0.9605 0.6225 1.0094 0.130 Uiso 0.478(7) 1 calc R U P A 1
C10' C 0.4655(15) 0.6995(13) 1.0075(11) 0.075(4) Uani 0.522(7) 1 d D U P A 2
H10D H 0.3739 0.7501 0.9684 0.113 Uiso 0.522(7) 1 calc R U P A 2
H10E H 0.5051 0.6054 0.9932 0.113 Uiso 0.522(7) 1 calc R U P A 2
H10F H 0.4395 0.6838 1.1044 0.113 Uiso 0.522(7) 1 calc R U P A 2
C11' C 0.5882(17) 0.7928(17) 0.9393(14) 0.039(3) Uani 0.522(7) 1 d D U P A 2
C12' C 0.5630(15) 0.9385(17) 0.8411(13) 0.034(3) Uani 0.522(7) 1 d D U P A 2
C13' C 0.698(2) 0.9945(13) 0.8116(11) 0.043(3) Uani 0.522(7) 1 d D U P A 2
C14' C 0.8049(14) 0.883(2) 0.8901(18) 0.049(3) Uani 0.522(7) 1 d D U P A 2
C15' C 0.738(2) 0.7570(16) 0.9682(17) 0.047(4) Uani 0.522(7) 1 d D U P A 2
C16' C 0.4118(14) 1.0282(14) 0.7964(12) 0.080(4) Uani 0.522(7) 1 d D U P A 2
H16D H 0.3377 0.9655 0.8289 0.120 Uiso 0.522(7) 1 calc R U P A 2
H16E H 0.3718 1.1075 0.8339 0.120 Uiso 0.522(7) 1 calc R U P A 2
H16F H 0.4292 1.0690 0.6978 0.120 Uiso 0.522(7) 1 calc R U P A 2
C17' C 0.7201(18) 1.1494(10) 0.7229(11) 0.081(4) Uani 0.522(7) 1 d D U P A 2
H17D H 0.8228 1.1580 0.7201 0.122 Uiso 0.522(7) 1 calc R U P A 2
H17E H 0.7079 1.1690 0.6315 0.122 Uiso 0.522(7) 1 calc R U P A 2
H17F H 0.6438 1.2199 0.7608 0.122 Uiso 0.522(7) 1 calc R U P A 2
C18' C 0.9607(15) 0.897(2) 0.8987(16) 0.103(5) Uani 0.522(7) 1 d D U P A 2
H18D H 0.9817 0.9913 0.8363 0.155 Uiso 0.522(7) 1 calc R U P A 2
H18E H 0.9589 0.8884 0.9908 0.155 Uiso 0.522(7) 1 calc R U P A 2
H18F H 1.0407 0.8188 0.8744 0.155 Uiso 0.522(7) 1 calc R U P A 2
C19' C 0.8040(19) 0.6210(14) 1.0777(11) 0.093(5) Uani 0.522(7) 1 d D U P A 2
H19D H 0.9086 0.6235 1.0757 0.139 Uiso 0.522(7) 1 calc R U P A 2
H19E H 0.7408 0.6193 1.1663 0.139 Uiso 0.522(7) 1 calc R U P A 2
H19F H 0.8046 0.5335 1.0609 0.139 Uiso 0.522(7) 1 calc R U P A 2
O1 O 0.8377(5) 0.4388(4) 0.8034(4) 0.0703(11) Uani 1 1 d . . . . .
O2 O 1.1338(5) 0.7013(5) 0.6653(5) 0.0796(12) Uani 1 1 d . . . . .
Mo1 Mo 0.77384(4) 0.77970(3) 0.74168(3) 0.03339(16) Uani 1 1 d . . . . .
H3 H 0.524(5) 0.868(4) 0.624(5) 0.068(17) Uiso 1 1 d D . . . .
H1A H 0.725(5) 1.030(3) 0.518(5) 0.060(15) Uiso 1 1 d D . . . .
H1B H 0.912(3) 0.942(6) 0.475(5) 0.074(17) 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
C1 C2 1.424(6) . ?
C1 Mo1 2.262(4) . ?
C1 H1A 1.00(2) . ?
C1 H1B 1.00(2) . ?
C2 C3 1.400(7) . ?
C2 C7 1.420(7) . ?
C2 Mo1 2.367(4) . ?
C3 C4 1.427(7) . ?
C3 Mo1 2.449(4) . ?
C3 H3 0.93(2) . ?
C4 C5 1.350(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.323(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.153(6) . ?
C8 Mo1 1.960(5) . ?
C9 O2 1.168(6) . ?
C9 Mo1 1.926(5) . ?
C10 C11 1.515(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.419(12) . ?
C11 C15 1.425(13) . ?
C11 Mo1 2.333(14) . ?
C12 C13 1.428(12) . ?
C12 C16 1.506(12) . ?
C12 Mo1 2.409(11) . ?
C13 C14 1.423(13) . ?
C13 C17 1.507(12) . ?
C13 Mo1 2.366(12) . ?
C14 C15 1.427(12) . ?
C14 C18 1.495(12) . ?
C14 Mo1 2.301(13) . ?
C15 C19 1.511(13) . ?
C15 Mo1 2.312(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10' C11' 1.512(12) . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C15' 1.403(13) . ?
C11' C12' 1.425(11) . ?
C11' Mo1 2.335(11) . ?
C12' C13' 1.408(12) . ?
C12' C16' 1.504(12) . ?
C12' Mo1 2.393(12) . ?
C13' C14' 1.419(12) . ?
C13' C17' 1.507(11) . ?
C13' Mo1 2.401(11) . ?
C14' C15' 1.413(13) . ?
C14' C18' 1.506(13) . ?
C14' Mo1 2.332(13) . ?
C15' C19' 1.508(13) . ?
C15' Mo1 2.296(17) . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Mo1 76.1(2) . . ?
C2 C1 H1A 117(3) . . ?
Mo1 C1 H1A 108(3) . . ?
C2 C1 H1B 117(3) . . ?
Mo1 C1 H1B 114(3) . . ?
H1A C1 H1B 117(4) . . ?
C3 C2 C7 117.7(4) . . ?
C3 C2 C1 117.1(5) . . ?
C7 C2 C1 124.7(5) . . ?
C3 C2 Mo1 76.3(2) . . ?
C7 C2 Mo1 118.9(3) . . ?
C1 C2 Mo1 68.1(2) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 Mo1 69.9(2) . . ?
C4 C3 Mo1 123.7(4) . . ?
C2 C3 H3 123(3) . . ?
C4 C3 H3 115(3) . . ?
Mo1 C3 H3 95(3) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 122.2(6) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O1 C8 Mo1 178.6(4) . . ?
O2 C9 Mo1 177.9(4) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.6(10) . . ?
C12 C11 C10 125.0(18) . . ?
C15 C11 C10 125.7(17) . . ?
C12 C11 Mo1 75.5(8) . . ?
C15 C11 Mo1 71.3(9) . . ?
C10 C11 Mo1 127.1(10) . . ?
C11 C12 C13 107.4(10) . . ?
C11 C12 C16 126.7(18) . . ?
C13 C12 C16 125.9(17) . . ?
C11 C12 Mo1 69.7(8) . . ?
C13 C12 Mo1 71.0(7) . . ?
C16 C12 Mo1 126.3(8) . . ?
C14 C13 C12 108.6(9) . . ?
C14 C13 C17 127.5(17) . . ?
C12 C13 C17 123.7(17) . . ?
C14 C13 Mo1 69.8(7) . . ?
C12 C13 Mo1 74.2(7) . . ?
C17 C13 Mo1 126.0(8) . . ?
C13 C14 C15 107.6(9) . . ?
C13 C14 C18 127.2(17) . . ?
C15 C14 C18 124.7(17) . . ?
C13 C14 Mo1 74.8(7) . . ?
C15 C14 Mo1 72.4(8) . . ?
C18 C14 Mo1 124.6(9) . . ?
C11 C15 C14 107.8(9) . . ?
C11 C15 C19 125.7(18) . . ?
C14 C15 C19 126.4(18) . . ?
C11 C15 Mo1 73.0(9) . . ?
C14 C15 Mo1 71.6(8) . . ?
C19 C15 Mo1 124.4(11) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11' C10' H10D 109.5 . . ?
C11' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C11' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C15' C11' C12' 109.3(8) . . ?
C15' C11' C10' 126.7(17) . . ?
C12' C11' C10' 123.9(16) . . ?
C15' C11' Mo1 70.9(8) . . ?
C12' C11' Mo1 74.7(6) . . ?
C10' C11' Mo1 124.3(8) . . ?
C13' C12' C11' 107.3(9) . . ?
C13' C12' C16' 125.1(16) . . ?
C11' C12' C16' 126.7(16) . . ?
C13' C12' Mo1 73.2(7) . . ?
C11' C12' Mo1 70.2(6) . . ?
C16' C12' Mo1 130.4(8) . . ?
C12' C13' C14' 107.5(10) . . ?
C12' C13' C17' 126.6(17) . . ?
C14' C13' C17' 125.6(18) . . ?
C12' C13' Mo1 72.6(7) . . ?
C14' C13' Mo1 69.9(8) . . ?
C17' C13' Mo1 126.9(7) . . ?
C15' C14' C13' 109.1(10) . . ?
C15' C14' C18' 124.4(18) . . ?
C13' C14' C18' 126.3(19) . . ?
C15' C14' Mo1 70.9(9) . . ?
C13' C14' Mo1 75.2(8) . . ?
C18' C14' Mo1 123.5(9) . . ?
C11' C15' C14' 106.8(9) . . ?
C11' C15' C19' 126.3(18) . . ?
C14' C15' C19' 126.3(18) . . ?
C11' C15' Mo1 73.9(8) . . ?
C14' C15' Mo1 73.6(8) . . ?
C19' C15' Mo1 125.0(11) . . ?
C12' C16' H16D 109.5 . . ?
C12' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C12' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C13' C17' H17D 109.5 . . ?
C13' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C13' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C14' C18' H18D 109.5 . . ?
C14' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C14' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C15' C19' H19D 109.5 . . ?
C15' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C15' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C9 Mo1 C8 78.91(18) . . ?
C9 Mo1 C1 81.3(2) . . ?
C8 Mo1 C1 119.70(18) . . ?
C9 Mo1 C15' 101.8(5) . . ?
C8 Mo1 C15' 93.8(4) . . ?
C1 Mo1 C15' 146.1(4) . . ?
C9 Mo1 C14 96.0(4) . . ?
C8 Mo1 C14 138.9(4) . . ?
C1 Mo1 C14 99.3(4) . . ?
C9 Mo1 C15 92.6(4) . . ?
C8 Mo1 C15 103.0(5) . . ?
C1 Mo1 C15 134.4(5) . . ?
C14 Mo1 C15 36.0(3) . . ?
C9 Mo1 C11' 137.0(4) . . ?
C8 Mo1 C11' 98.0(4) . . ?
C1 Mo1 C11' 132.7(5) . . ?
C15' Mo1 C11' 35.2(3) . . ?
C9 Mo1 C14' 87.5(3) . . ?
C8 Mo1 C14' 123.0(5) . . ?
C1 Mo1 C14' 112.2(5) . . ?
C15' Mo1 C14' 35.5(3) . . ?
C11' Mo1 C14' 57.9(4) . . ?
C9 Mo1 C11 121.9(5) . . ?
C8 Mo1 C11 88.3(4) . . ?
C1 Mo1 C11 148.0(4) . . ?
C14 Mo1 C11 59.7(5) . . ?
C15 Mo1 C11 35.7(4) . . ?
C9 Mo1 C2 91.48(19) . . ?
C8 Mo1 C2 88.68(16) . . ?
C1 Mo1 C2 35.75(15) . . ?
C15' Mo1 C2 166.8(5) . . ?
C14 Mo1 C2 132.4(4) . . ?
C15 Mo1 C2 168.2(4) . . ?
C11' Mo1 C2 131.5(4) . . ?
C14' Mo1 C2 147.3(5) . . ?
C11 Mo1 C2 145.1(5) . . ?
C9 Mo1 C13 128.7(5) . . ?
C8 Mo1 C13 144.0(4) . . ?
C1 Mo1 C13 90.2(3) . . ?
C14 Mo1 C13 35.5(3) . . ?
C15 Mo1 C13 58.9(5) . . ?
C11 Mo1 C13 58.4(4) . . ?
C2 Mo1 C13 110.2(3) . . ?
C9 Mo1 C12' 142.6(4) . . ?
C8 Mo1 C12' 129.8(5) . . ?
C1 Mo1 C12' 98.3(4) . . ?
C15' Mo1 C12' 58.9(4) . . ?
C11' Mo1 C12' 35.1(3) . . ?
C14' Mo1 C12' 57.7(4) . . ?
C2 Mo1 C12' 110.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 C1 C2 C3 60.6(4) . . . . ?
Mo1 C1 C2 C7 -110.9(4) . . . . ?
C7 C2 C3 C4 -2.4(7) . . . . ?
C1 C2 C3 C4 -174.4(5) . . . . ?
Mo1 C2 C3 C4 -118.2(4) . . . . ?
C7 C2 C3 Mo1 115.8(4) . . . . ?
C1 C2 C3 Mo1 -56.3(4) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
Mo1 C3 C4 C5 -82.4(7) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C5 C6 C7 C2 -1.8(8) . . . . ?
C3 C2 C7 C6 2.4(7) . . . . ?
C1 C2 C7 C6 173.8(5) . . . . ?
Mo1 C2 C7 C6 91.6(6) . . . . ?
C15 C11 C12 C13 2.8(19) . . . . ?
C10 C11 C12 C13 173.2(13) . . . . ?
Mo1 C11 C12 C13 -61.3(10) . . . . ?
C15 C11 C12 C16 -175.1(13) . . . . ?
C10 C11 C12 C16 -5(3) . . . . ?
Mo1 C11 C12 C16 120.8(13) . . . . ?
C15 C11 C12 Mo1 64.2(12) . . . . ?
C10 C11 C12 Mo1 -125.5(16) . . . . ?
C11 C12 C13 C14 -1.2(16) . . . . ?
C16 C12 C13 C14 176.7(12) . . . . ?
Mo1 C12 C13 C14 -61.7(9) . . . . ?
C11 C12 C13 C17 -176.4(13) . . . . ?
C16 C12 C13 C17 2(2) . . . . ?
Mo1 C12 C13 C17 123.1(12) . . . . ?
C11 C12 C13 Mo1 60.5(11) . . . . ?
C16 C12 C13 Mo1 -121.6(12) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C17 C13 C14 C15 174.1(13) . . . . ?
Mo1 C13 C14 C15 -65.5(10) . . . . ?
C12 C13 C14 C18 -173.3(13) . . . . ?
C17 C13 C14 C18 2(2) . . . . ?
Mo1 C13 C14 C18 122.1(14) . . . . ?
C12 C13 C14 Mo1 64.6(9) . . . . ?
C17 C13 C14 Mo1 -120.4(13) . . . . ?
C12 C11 C15 C14 -3(2) . . . . ?
C10 C11 C15 C14 -173.7(13) . . . . ?
Mo1 C11 C15 C14 63.5(11) . . . . ?
C12 C11 C15 C19 172.6(14) . . . . ?
C10 C11 C15 C19 2(3) . . . . ?
Mo1 C11 C15 C19 -120.5(17) . . . . ?
C12 C11 C15 Mo1 -66.9(12) . . . . ?
C10 C11 C15 Mo1 122.8(16) . . . . ?
C13 C14 C15 C11 2.6(18) . . . . ?
C18 C14 C15 C11 175.3(14) . . . . ?
Mo1 C14 C15 C11 -64.4(12) . . . . ?
C13 C14 C15 C19 -173.4(14) . . . . ?
C18 C14 C15 C19 -1(2) . . . . ?
Mo1 C14 C15 C19 119.6(16) . . . . ?
C13 C14 C15 Mo1 67.1(9) . . . . ?
C18 C14 C15 Mo1 -120.3(14) . . . . ?
C15' C11' C12' C13' -1.4(16) . . . . ?
C10' C11' C12' C13' 174.3(11) . . . . ?
Mo1 C11' C12' C13' -64.3(9) . . . . ?
C15' C11' C12' C16' -170.9(13) . . . . ?
C10' C11' C12' C16' 4.8(19) . . . . ?
Mo1 C11' C12' C16' 126.2(12) . . . . ?
C15' C11' C12' Mo1 62.9(10) . . . . ?
C10' C11' C12' Mo1 -121.4(11) . . . . ?
C11' C12' C13' C14' 0.8(15) . . . . ?
C16' C12' C13' C14' 170.5(11) . . . . ?
Mo1 C12' C13' C14' -61.6(10) . . . . ?
C11' C12' C13' C17' -174.3(10) . . . . ?
C16' C12' C13' C17' -5(2) . . . . ?
Mo1 C12' C13' C17' 123.4(12) . . . . ?
C11' C12' C13' Mo1 62.3(8) . . . . ?
C16' C12' C13' Mo1 -127.9(12) . . . . ?
C12' C13' C14' C15' 0.1(17) . . . . ?
C17' C13' C14' C15' 175.2(12) . . . . ?
Mo1 C13' C14' C15' -63.2(11) . . . . ?
C12' C13' C14' C18' -175.7(12) . . . . ?
C17' C13' C14' C18' -1(2) . . . . ?
Mo1 C13' C14' C18' 121.0(14) . . . . ?
C12' C13' C14' Mo1 63.3(9) . . . . ?
C17' C13' C14' Mo1 -121.6(12) . . . . ?
C12' C11' C15' C14' 1.4(17) . . . . ?
C10' C11' C15' C14' -174.1(12) . . . . ?
Mo1 C11' C15' C14' 66.8(11) . . . . ?
C12' C11' C15' C19' 172.7(15) . . . . ?
C10' C11' C15' C19' -3(2) . . . . ?
Mo1 C11' C15' C19' -122.0(17) . . . . ?
C12' C11' C15' Mo1 -65.4(9) . . . . ?
C10' C11' C15' Mo1 119.1(12) . . . . ?
C13' C14' C15' C11' -0.9(18) . . . . ?
C18' C14' C15' C11' 175.0(13) . . . . ?
Mo1 C14' C15' C11' -67.0(11) . . . . ?
C13' C14' C15' C19' -172.2(16) . . . . ?
C18' C14' C15' C19' 4(3) . . . . ?
Mo1 C14' C15' C19' 121.8(18) . . . . ?
C13' C14' C15' Mo1 66.0(10) . . . . ?
C18' C14' C15' Mo1 -118.0(13) . . . . ?

_refine_diff_density_max         0.636
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_MOBE
_database_code_depnum_ccdc_archive 'CCDC 1451372'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-09-02 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            'C19 H19 Mo N O2 S2'
_chemical_formula_weight         453.41

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6144(3)
_cell_length_b                   8.3214(4)
_cell_length_c                   16.6856(7)
_cell_angle_alpha                77.412(2)
_cell_angle_beta                 88.615(2)
_cell_angle_gamma                66.580(2)
_cell_volume                     944.52(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5247
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.31

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.927
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14846
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4307
_reflns_number_gt                3774
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0346P)²+0.1266P] 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         4307
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C1 C 0.2036(3) -0.0478(3) 0.41483(15) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.1986(3) -0.1869(3) 0.37812(14) 0.0164(5) Uani 1 1 d . . . . .
C3 C 0.1012(3) -0.1034(3) 0.29823(15) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.0404(3) 0.0866(3) 0.28643(16) 0.0214(6) Uani 1 1 d . . . . .
C5 C 0.1010(3) 0.1212(3) 0.35779(16) 0.0219(6) Uani 1 1 d . . . . .
C6 C 0.2764(4) -0.0719(4) 0.50130(15) 0.0277(6) Uani 1 1 d . . . . .
H6A H 0.1718 -0.0521 0.5365 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3320 0.0128 0.5025 0.042 Uiso 1 1 calc R U . . .
H6C H 0.3718 -0.1920 0.5201 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2599(4) -0.3819(3) 0.42021(16) 0.0261(6) Uani 1 1 d . . . . .
H7A H 0.1515 -0.4015 0.4434 0.039 Uiso 1 1 calc R U . . .
H7B H 0.3574 -0.4140 0.4632 0.039 Uiso 1 1 calc R U . . .
H7C H 0.3101 -0.4548 0.3809 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0418(4) -0.1958(4) 0.24253(17) 0.0300(6) Uani 1 1 d . . . . .
H8A H -0.0858 -0.1872 0.2530 0.045 Uiso 1 1 calc R U . . .
H8B H 0.1288 -0.3201 0.2529 0.045 Uiso 1 1 calc R U . . .
H8C H 0.0444 -0.1389 0.1862 0.045 Uiso 1 1 calc R U . . .
C9 C -0.0711(4) 0.2272(4) 0.21213(18) 0.0346(7) Uani 1 1 d . . . . .
H9A H -0.2049 0.2752 0.2220 0.052 Uiso 1 1 calc R U . . .
H9B H -0.0532 0.1742 0.1653 0.052 Uiso 1 1 calc R U . . .
H9C H -0.0264 0.3222 0.2016 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0493(4) 0.3040(4) 0.3752(2) 0.0389(8) Uani 1 1 d . . . . .
H10A H 0.0569 0.3856 0.3261 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1370 0.2956 0.4178 0.058 Uiso 1 1 calc R U . . .
H10C H -0.0790 0.3474 0.3927 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5033(4) -0.2723(3) 0.25235(16) 0.0253(6) Uani 1 1 d . . . . .
C13 C 0.6188(4) -0.2091(3) 0.37193(15) 0.0214(5) Uani 1 1 d . . . . .
C22 C 0.3186(3) 0.1369(3) 0.09578(15) 0.0222(6) Uani 1 1 d . . . . .
C23 C 0.2700(4) 0.0244(4) 0.05755(16) 0.0301(6) Uani 1 1 d . . . . .
H23 H 0.2761 -0.0864 0.0872 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2127(4) 0.0828(4) -0.02545(18) 0.0374(7) Uani 1 1 d . . . . .
H24 H 0.1779 0.0112 -0.0518 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2066(5) 0.2477(5) -0.07012(19) 0.0438(8) Uani 1 1 d . . . . .
H25 H 0.1670 0.2840 -0.1258 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2574(4) 0.3577(4) -0.03394(17) 0.0375(7) Uani 1 1 d . . . . .
H26 H 0.2537 0.4671 -0.0643 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3142(4) 0.3002(4) 0.04933(16) 0.0286(6) Uani 1 1 d . . . . .
C28 C 0.4191(4) 0.2302(3) 0.19582(16) 0.0232(6) Uani 1 1 d . . . . .
N21 N 0.3780(3) 0.1012(3) 0.17829(12) 0.0212(5) Uani 1 1 d . . . . .
O12 O 0.5678(3) -0.3987(3) 0.22750(13) 0.0412(5) Uani 1 1 d . . . . .
O14 O 0.7542(3) -0.2994(2) 0.41500(12) 0.0318(5) Uani 1 1 d . . . . .
S1 S 0.38894(11) 0.40915(9) 0.11185(4) 0.03299(18) Uani 1 1 d . . . . .
S2 S 0.48917(10) 0.19488(9) 0.29698(4) 0.02556(16) Uani 1 1 d . . . . .
Mo1 Mo 0.38229(3) -0.06159(3) 0.30113(2) 0.01502(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.435(3) . ?
C1 C5 1.440(3) . ?
C1 C6 1.501(3) . ?
C1 Mo1 2.305(2) . ?
C2 C3 1.430(3) . ?
C2 C7 1.504(3) . ?
C2 Mo1 2.276(2) . ?
C3 C4 1.428(3) . ?
C3 C8 1.506(3) . ?
C3 Mo1 2.304(2) . ?
C4 C5 1.413(4) . ?
C4 C9 1.502(3) . ?
C4 Mo1 2.389(2) . ?
C5 C10 1.504(3) . ?
C5 Mo1 2.395(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O12 1.135(3) . ?
C11 Mo1 1.972(3) . ?
C13 O14 1.153(3) . ?
C13 Mo1 1.965(3) . ?
C22 N21 1.390(3) . ?
C22 C27 1.398(4) . ?
C22 C23 1.402(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9300 . ?
C27 S1 1.756(3) . ?
C28 N21 1.321(3) . ?
C28 S2 1.710(3) . ?
C28 S1 1.752(3) . ?
N21 Mo1 2.190(2) . ?
S2 Mo1 2.5564(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
C2 C1 C5 107.2(2) . . ?
C2 C1 C6 126.1(2) . . ?
C5 C1 C6 126.1(2) . . ?
C2 C1 Mo1 70.67(13) . . ?
C5 C1 Mo1 75.61(14) . . ?
C6 C1 Mo1 125.82(17) . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 C7 125.6(2) . . ?
C1 C2 C7 126.1(2) . . ?
C3 C2 Mo1 72.86(14) . . ?
C1 C2 Mo1 72.81(13) . . ?
C7 C2 Mo1 126.31(16) . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 C8 125.2(2) . . ?
C2 C3 C8 125.7(2) . . ?
C4 C3 Mo1 75.55(14) . . ?
C2 C3 Mo1 70.77(13) . . ?
C8 C3 Mo1 127.77(17) . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 C9 125.3(2) . . ?
C3 C4 C9 126.6(2) . . ?
C5 C4 Mo1 73.07(13) . . ?
C3 C4 Mo1 69.07(13) . . ?
C9 C4 Mo1 124.21(17) . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 C10 125.7(2) . . ?
C1 C5 C10 125.4(2) . . ?
C4 C5 Mo1 72.58(13) . . ?
C1 C5 Mo1 68.77(13) . . ?
C10 C5 Mo1 129.33(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O12 C11 Mo1 175.9(2) . . ?
O14 C13 Mo1 177.5(2) . . ?
N21 C22 C27 114.0(2) . . ?
N21 C22 C23 126.2(2) . . ?
C27 C22 C23 119.9(2) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C26 C27 C22 121.7(3) . . ?
C26 C27 S1 128.2(2) . . ?
C22 C27 S1 110.10(19) . . ?
N21 C28 S2 114.31(19) . . ?
N21 C28 S1 114.50(19) . . ?
S2 C28 S1 131.19(16) . . ?
C28 N21 C22 112.3(2) . . ?
C28 N21 Mo1 101.76(15) . . ?
C22 N21 Mo1 144.44(17) . . ?
C28 S1 C27 89.10(12) . . ?
C28 S2 Mo1 78.52(9) . . ?
C13 Mo1 C11 76.52(10) . . ?
C13 Mo1 N21 123.12(9) . . ?
C11 Mo1 N21 86.28(9) . . ?
C13 Mo1 C2 94.90(9) . . ?
C11 Mo1 C2 92.09(9) . . ?
N21 Mo1 C2 140.13(8) . . ?
C13 Mo1 C3 128.69(9) . . ?
C11 Mo1 C3 87.96(10) . . ?
N21 Mo1 C3 103.79(8) . . ?
C2 Mo1 C3 36.37(8) . . ?
C13 Mo1 C1 90.49(9) . . ?
C11 Mo1 C1 126.23(9) . . ?
N21 Mo1 C1 139.70(8) . . ?
C2 Mo1 C1 36.51(8) . . ?
C3 Mo1 C1 60.30(8) . . ?
C13 Mo1 C4 149.45(10) . . ?
C11 Mo1 C4 117.51(10) . . ?
N21 Mo1 C4 86.20(8) . . ?
C2 Mo1 C4 59.47(8) . . ?
C3 Mo1 C4 35.38(8) . . ?
C1 Mo1 C4 59.11(8) . . ?
C13 Mo1 C5 120.04(9) . . ?
C11 Mo1 C5 146.32(10) . . ?
N21 Mo1 C5 104.08(8) . . ?
C2 Mo1 C5 59.35(8) . . ?
C3 Mo1 C5 58.57(8) . . ?
C1 Mo1 C5 35.62(8) . . ?
C4 Mo1 C5 34.35(9) . . ?
C13 Mo1 S2 84.47(7) . . ?
C11 Mo1 S2 127.82(8) . . ?
N21 Mo1 S2 64.59(6) . . ?
C2 Mo1 S2 138.15(6) . . ?
C3 Mo1 S2 138.68(6) . . ?
C1 Mo1 S2 101.67(6) . . ?
C4 Mo1 S2 103.38(6) . . ?
C5 Mo1 S2 84.83(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 2.4(3) . . . . ?
C6 C1 C2 C3 174.2(2) . . . . ?
Mo1 C1 C2 C3 -64.97(16) . . . . ?
C5 C1 C2 C7 -169.8(2) . . . . ?
C6 C1 C2 C7 2.0(4) . . . . ?
Mo1 C1 C2 C7 122.8(2) . . . . ?
C5 C1 C2 Mo1 67.38(16) . . . . ?
C6 C1 C2 Mo1 -120.8(2) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C7 C2 C3 C4 170.4(2) . . . . ?
Mo1 C2 C3 C4 -66.84(17) . . . . ?
C1 C2 C3 C8 -171.8(2) . . . . ?
C7 C2 C3 C8 0.5(4) . . . . ?
Mo1 C2 C3 C8 123.2(2) . . . . ?
C1 C2 C3 Mo1 64.93(16) . . . . ?
C7 C2 C3 Mo1 -122.8(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C8 C3 C4 C5 170.6(2) . . . . ?
Mo1 C3 C4 C5 -63.06(17) . . . . ?
C2 C3 C4 C9 -178.6(2) . . . . ?
C8 C3 C4 C9 -8.6(4) . . . . ?
Mo1 C3 C4 C9 117.8(2) . . . . ?
C2 C3 C4 Mo1 63.69(16) . . . . ?
C8 C3 C4 Mo1 -126.3(2) . . . . ?
C3 C4 C5 C1 0.9(3) . . . . ?
C9 C4 C5 C1 -179.9(2) . . . . ?
Mo1 C4 C5 C1 -59.62(16) . . . . ?
C3 C4 C5 C10 -173.2(2) . . . . ?
C9 C4 C5 C10 6.0(4) . . . . ?
Mo1 C4 C5 C10 126.3(3) . . . . ?
C3 C4 C5 Mo1 60.51(16) . . . . ?
C9 C4 C5 Mo1 -120.3(2) . . . . ?
C2 C1 C5 C4 -2.1(3) . . . . ?
C6 C1 C5 C4 -173.9(2) . . . . ?
Mo1 C1 C5 C4 62.01(17) . . . . ?
C2 C1 C5 C10 172.0(2) . . . . ?
C6 C1 C5 C10 0.2(4) . . . . ?
Mo1 C1 C5 C10 -123.9(2) . . . . ?
C2 C1 C5 Mo1 -64.06(16) . . . . ?
C6 C1 C5 Mo1 124.1(2) . . . . ?
N21 C22 C23 C24 179.6(3) . . . . ?
C27 C22 C23 C24 -2.0(4) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
C25 C26 C27 S1 179.3(2) . . . . ?
N21 C22 C27 C26 -179.6(3) . . . . ?
C23 C22 C27 C26 1.9(4) . . . . ?
N21 C22 C27 S1 0.5(3) . . . . ?
C23 C22 C27 S1 -178.04(19) . . . . ?
S2 C28 N21 C22 178.97(17) . . . . ?
S1 C28 N21 C22 -0.1(3) . . . . ?
S2 C28 N21 Mo1 9.3(2) . . . . ?
S1 C28 N21 Mo1 -169.80(13) . . . . ?
C27 C22 N21 C28 -0.3(3) . . . . ?
C23 C22 N21 C28 178.2(2) . . . . ?
C27 C22 N21 Mo1 162.2(2) . . . . ?
C23 C22 N21 Mo1 -19.4(4) . . . . ?
N21 C28 S1 C27 0.3(2) . . . . ?
S2 C28 S1 C27 -178.6(2) . . . . ?
C26 C27 S1 C28 179.7(3) . . . . ?
C22 C27 S1 C28 -0.4(2) . . . . ?
N21 C28 S2 Mo1 -7.93(17) . . . . ?
S1 C28 S2 Mo1 171.0(2) . . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_J16_SGG4
_database_code_depnum_ccdc_archive 'CCDC 1451373'
_audit_update_record             
;
2016-08-30 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C14 H9 Fe N O2 S2)'
_chemical_formula_sum            'C42 H27 Fe3 N3 O6 S6'
_chemical_formula_weight         1029.57
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
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                   54.393(3)
_cell_length_b                   8.1444(4)
_cell_length_c                   9.4966(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4207.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.46
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2088
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.947

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0413
_diffrn_reflns_av_uneti/neti     0.0540
_diffrn_reflns_number            21785
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             8608
_reflns_number_gt                8185
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+27.5218P] 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         8608
_refine_ls_number_parameters     470
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1761
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         3.221
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(4)

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55233(2) 0.10439(17) 0.60618(16) 0.0235(3) Uani 1 1 d . . . . .
S1 S 0.53018(5) 0.0527(3) 0.4076(3) 0.0345(6) Uani 1 1 d . . . . .
S2 S 0.51578(6) 0.2062(4) 0.1376(3) 0.0391(7) Uani 1 1 d . . . . .
C1 C 0.5259(4) 0.269(2) 0.6771(19) 0.068(2) Uani 1 1 d . . . . .
H1 H 0.5115 0.2977 0.6263 0.082 Uiso 1 1 calc R U . . .
C2 C 0.5491(3) 0.342(2) 0.6736(19) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.5535 0.4302 0.6137 0.082 Uiso 1 1 calc R U . . .
C3 C 0.5636(4) 0.273(2) 0.7623(19) 0.068(2) Uani 1 1 d . . . . .
H3 H 0.5799 0.3096 0.7817 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5533(3) 0.145(2) 0.8230(19) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.5613 0.0723 0.8864 0.082 Uiso 1 1 calc R U . . .
C5 C 0.5295(4) 0.132(2) 0.7819(19) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.5177 0.0532 0.8124 0.082 Uiso 1 1 calc R U . . .
C11 C 0.5574(2) -0.1071(13) 0.6285(14) 0.036(3) Uani 1 1 d . . . . .
O12 O 0.55985(19) -0.2467(10) 0.6439(12) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.5788(2) 0.1372(13) 0.4997(13) 0.032(2) Uani 1 1 d . . . . .
O14 O 0.59567(15) 0.1563(11) 0.4348(12) 0.049(2) Uani 1 1 d . . . . .
C21 C 0.53128(18) 0.2249(14) 0.3013(11) 0.028(2) Uani 1 1 d . . . . .
N22 N 0.54131(18) 0.3654(11) 0.3254(11) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.5373(2) 0.4696(13) 0.2146(14) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.5452(2) 0.6386(14) 0.2049(16) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.5539 0.6868 0.2813 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5403(2) 0.7310(18) 0.0863(18) 0.054(4) Uani 1 1 d . . . . .
H25 H 0.5456 0.8419 0.0806 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5274(2) 0.6591(15) -0.0259(13) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.5245 0.7220 -0.1085 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5185(3) 0.4990(17) -0.0203(15) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.5092 0.4531 -0.0951 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5241(2) 0.4086(13) 0.1013(13) 0.033(2) Uani 1 1 d . . . . .
Fe2 Fe 0.63860(2) 0.55038(15) 0.43812(16) 0.0198(3) Uani 1 1 d . . . . .
S11 S 0.62242(5) 0.4765(3) 0.6502(3) 0.0249(5) Uani 1 1 d . . . . .
S12 S 0.60283(5) 0.6296(3) 0.9104(3) 0.0278(5) Uani 1 1 d . . . . .
C31 C 0.6268(2) 0.7888(14) 0.3870(13) 0.0332(11) Uani 1 1 d . . . . .
H31 H 0.6290 0.8839 0.4435 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6068(2) 0.6824(14) 0.3928(13) 0.0332(11) Uani 1 1 d . . . . .
H32 H 0.5931 0.6925 0.4545 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6101(2) 0.5586(14) 0.2935(13) 0.0332(11) Uani 1 1 d . . . . .
H33 H 0.5991 0.4706 0.2754 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6327(2) 0.5868(14) 0.2242(13) 0.0332(11) Uani 1 1 d . . . . .
H34 H 0.6398 0.5219 0.1517 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6428(2) 0.7321(14) 0.2849(13) 0.0332(11) Uani 1 1 d . . . . .
H35 H 0.6579 0.7818 0.2594 0.040 Uiso 1 1 calc R U . . .
C41 C 0.64654(16) 0.3411(12) 0.4093(12) 0.025(2) Uani 1 1 d . . . . .
O42 O 0.65064(13) 0.2061(9) 0.3872(10) 0.038(2) Uani 1 1 d . . . . .
C43 C 0.66700(18) 0.6048(12) 0.5209(12) 0.027(2) Uani 1 1 d . . . . .
O44 O 0.68552(14) 0.6375(10) 0.5686(10) 0.042(2) Uani 1 1 d . . . . .
C51 C 0.61958(17) 0.6530(11) 0.7511(10) 0.0197(18) Uani 1 1 d . . . . .
N52 N 0.62781(15) 0.7996(9) 0.7259(10) 0.0243(17) Uani 1 1 d . . . . .
C53 C 0.62124(17) 0.9061(12) 0.8347(12) 0.0240(19) Uani 1 1 d . . . . .
C54 C 0.6276(2) 1.0724(12) 0.8405(14) 0.033(2) Uani 1 1 d . . . . .
H54 H 0.6366 1.1217 0.7657 0.040 Uiso 1 1 calc R U . . .
C55 C 0.6208(2) 1.1625(12) 0.9545(14) 0.033(2) Uani 1 1 d . . . . .
H55 H 0.6253 1.2752 0.9584 0.040 Uiso 1 1 calc R U . . .
C56 C 0.60738(18) 1.0946(12) 1.0672(11) 0.027(2) Uani 1 1 d . . . . .
H56 H 0.6027 1.1606 1.1452 0.032 Uiso 1 1 calc R U . . .
C57 C 0.6011(2) 0.9295(12) 1.0621(11) 0.030(2) Uani 1 1 d . . . . .
H57 H 0.5923 0.8806 1.1375 0.036 Uiso 1 1 calc R U . . .
C58 C 0.60784(17) 0.8365(11) 0.9455(10) 0.0211(18) Uani 1 1 d . . . . .
Fe3 Fe 0.72780(3) 0.02328(17) 0.52890(17) 0.0265(3) Uani 1 1 d . . . . .
S21 S 0.70533(4) -0.0524(3) 0.3373(3) 0.0228(5) Uani 1 1 d . . . . .
S22 S 0.68403(5) 0.0929(3) 0.0756(3) 0.0240(5) Uani 1 1 d . . . . .
C61 C 0.7126(3) 0.2394(19) 0.6096(16) 0.0544(16) Uani 1 1 d . . . . .
H61 H 0.7096 0.3365 0.5567 0.065 Uiso 1 1 calc R U . . .
C62 C 0.7342(3) 0.2010(18) 0.6794(15) 0.0544(16) Uani 1 1 d . . . . .
H62 H 0.7485 0.2680 0.6836 0.065 Uiso 1 1 calc R U . . .
C63 C 0.7315(3) 0.0479(19) 0.7421(16) 0.0544(16) Uani 1 1 d . . . . .
H63 H 0.7436 -0.0082 0.7957 0.065 Uiso 1 1 calc R U . . .
C64 C 0.7071(3) -0.0106(19) 0.7119(16) 0.0544(16) Uani 1 1 d . . . . .
H64 H 0.6999 -0.1112 0.7408 0.065 Uiso 1 1 calc R U . . .
C65 C 0.6964(3) 0.1148(18) 0.6295(16) 0.0544(16) Uani 1 1 d . . . . .
H65 H 0.6801 0.1122 0.5932 0.065 Uiso 1 1 calc R U . . .
C71 C 0.7412(2) -0.1795(15) 0.5267(13) 0.034(2) Uani 1 1 d . . . . .
O72 O 0.74978(16) -0.3057(11) 0.5319(10) 0.044(2) Uani 1 1 d . . . . .
C73 C 0.7502(2) 0.1106(15) 0.4107(14) 0.037(3) Uani 1 1 d . . . . .
O74 O 0.76418(16) 0.1629(16) 0.3386(13) 0.067(4) Uani 1 1 d . . . . .
C81 C 0.69978(15) 0.1212(11) 0.2377(11) 0.0202(18) Uani 1 1 d . . . . .
N82 N 0.70523(13) 0.2710(10) 0.2687(9) 0.0197(16) Uani 1 1 d . . . . .
C83 C 0.69727(15) 0.3753(10) 0.1610(10) 0.0182(17) Uani 1 1 d . . . . .
C84 C 0.70058(18) 0.5484(12) 0.1640(12) 0.029(2) Uani 1 1 d . . . . .
H84 H 0.7087 0.6012 0.2401 0.034 Uiso 1 1 calc R U . . .
C85 C 0.69142(18) 0.6368(11) 0.0505(13) 0.029(2) Uani 1 1 d . . . . .
H85 H 0.6936 0.7526 0.0501 0.035 Uiso 1 1 calc R U . . .
C86 C 0.67924(19) 0.5655(12) -0.0622(14) 0.032(2) Uani 1 1 d . . . . .
H86 H 0.6730 0.6314 -0.1367 0.038 Uiso 1 1 calc R U . . .
C87 C 0.67624(17) 0.3945(11) -0.0643(12) 0.0250(19) Uani 1 1 d . . . . .
H87 H 0.6683 0.3418 -0.1410 0.030 Uiso 1 1 calc R U . . .
C88 C 0.68513(15) 0.3045(11) 0.0482(11) 0.0203(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.757(11) . ?
Fe1 C13 1.780(10) . ?
Fe1 C2 2.043(17) . ?
Fe1 C1 2.075(16) . ?
Fe1 C4 2.086(18) . ?
Fe1 C5 2.092(17) . ?
Fe1 C3 2.111(17) . ?
Fe1 S1 2.277(3) . ?
S1 C21 1.729(12) . ?
S2 C28 1.744(11) . ?
S2 C21 1.776(10) . ?
C1 C2 1.39(3) . ?
C1 C5 1.51(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.28(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.32(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C11 O12 1.155(13) . ?
C13 O14 1.116(13) . ?
C21 N22 1.288(15) . ?
N22 C23 1.369(15) . ?
C23 C28 1.385(17) . ?
C23 C24 1.445(15) . ?
C24 C25 1.380(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.41(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(18) . ?
C27 H27 0.9500 . ?
Fe2 C41 1.779(9) . ?
Fe2 C43 1.789(10) . ?
Fe2 C33 2.072(12) . ?
Fe2 C34 2.078(12) . ?
Fe2 C32 2.081(10) . ?
Fe2 C35 2.087(12) . ?
Fe2 C31 2.102(11) . ?
Fe2 S11 2.278(3) . ?
S11 C51 1.735(9) . ?
S12 C58 1.739(9) . ?
S12 C51 1.776(10) . ?
C31 C35 1.382(16) . ?
C31 C32 1.390(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.415(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(17) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 O42 1.141(12) . ?
C43 O44 1.136(13) . ?
C51 N52 1.297(12) . ?
N52 C53 1.396(14) . ?
C53 C54 1.399(14) . ?
C53 C58 1.400(14) . ?
C54 C55 1.359(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.409(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(14) . ?
C57 H57 0.9500 . ?
Fe3 C73 1.803(12) . ?
Fe3 C71 1.806(12) . ?
Fe3 C63 2.045(15) . ?
Fe3 C62 2.063(14) . ?
Fe3 C64 2.089(17) . ?
Fe3 C61 2.091(14) . ?
Fe3 C65 2.095(15) . ?
Fe3 S21 2.277(3) . ?
S21 C81 1.727(10) . ?
S22 C88 1.744(9) . ?
S22 C81 1.777(10) . ?
C61 C65 1.36(2) . ?
C61 C62 1.38(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.39(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.44(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.41(2) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C71 O72 1.129(13) . ?
C73 O74 1.108(15) . ?
C81 N82 1.290(12) . ?
N82 C83 1.398(12) . ?
C83 C88 1.385(13) . ?
C83 C84 1.422(12) . ?
C84 C85 1.388(16) . ?
C84 H84 0.9500 . ?
C85 C86 1.386(18) . ?
C85 H85 0.9500 . ?
C86 C87 1.403(13) . ?
C86 H86 0.9500 . ?
C87 C88 1.382(14) . ?
C87 H87 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Fe1 C13 95.1(5) . . ?
C11 Fe1 C2 154.5(7) . . ?
C13 Fe1 C2 96.1(6) . . ?
C11 Fe1 C1 134.5(7) . . ?
C13 Fe1 C1 130.4(6) . . ?
C2 Fe1 C1 39.6(7) . . ?
C11 Fe1 C4 91.8(7) . . ?
C13 Fe1 C4 121.2(7) . . ?
C2 Fe1 C4 62.8(8) . . ?
C1 Fe1 C4 66.1(7) . . ?
C11 Fe1 C5 95.8(7) . . ?
C13 Fe1 C5 156.6(6) . . ?
C2 Fe1 C5 66.4(7) . . ?
C1 Fe1 C5 42.4(7) . . ?
C4 Fe1 C5 37.9(7) . . ?
C11 Fe1 C3 120.4(7) . . ?
C13 Fe1 C3 93.8(6) . . ?
C2 Fe1 C3 36.0(7) . . ?
C1 Fe1 C3 63.6(7) . . ?
C4 Fe1 C3 36.6(7) . . ?
C5 Fe1 C3 62.9(7) . . ?
C11 Fe1 S1 90.1(4) . . ?
C13 Fe1 S1 89.1(4) . . ?
C2 Fe1 S1 112.9(6) . . ?
C1 Fe1 S1 91.2(5) . . ?
C4 Fe1 S1 149.3(5) . . ?
C5 Fe1 S1 111.5(5) . . ?
C3 Fe1 S1 148.9(5) . . ?
C21 S1 Fe1 108.4(4) . . ?
C28 S2 C21 88.2(6) . . ?
C2 C1 C5 102.4(17) . . ?
C2 C1 Fe1 69.0(10) . . ?
C5 C1 Fe1 69.4(9) . . ?
C2 C1 H1 128.8 . . ?
C5 C1 H1 128.8 . . ?
Fe1 C1 H1 124.6 . . ?
C3 C2 C1 111(2) . . ?
C3 C2 Fe1 74.9(11) . . ?
C1 C2 Fe1 71.5(10) . . ?
C3 C2 H2 124.5 . . ?
C1 C2 H2 124.6 . . ?
Fe1 C2 H2 120.6 . . ?
C2 C3 C4 112(2) . . ?
C2 C3 Fe1 69.1(11) . . ?
C4 C3 Fe1 70.6(11) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 H3 124.2 . . ?
Fe1 C3 H3 127.7 . . ?
C3 C4 C5 110(2) . . ?
C3 C4 Fe1 72.8(11) . . ?
C5 C4 Fe1 71.3(11) . . ?
C3 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
Fe1 C4 H4 122.6 . . ?
C4 C5 C1 104.7(18) . . ?
C4 C5 Fe1 70.8(10) . . ?
C1 C5 Fe1 68.2(9) . . ?
C4 C5 H5 127.7 . . ?
C1 C5 H5 127.6 . . ?
Fe1 C5 H5 125.0 . . ?
O12 C11 Fe1 177.6(12) . . ?
O14 C13 Fe1 178.6(12) . . ?
N22 C21 S1 129.2(8) . . ?
N22 C21 S2 115.7(9) . . ?
S1 C21 S2 115.2(6) . . ?
C21 N22 C23 110.3(10) . . ?
N22 C23 C28 117.2(10) . . ?
N22 C23 C24 126.3(12) . . ?
C28 C23 C24 116.5(11) . . ?
C25 C24 C23 120.9(13) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.2(12) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 122.3(12) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 116.7(13) . . ?
C26 C27 H27 121.7 . . ?
C28 C27 H27 121.7 . . ?
C23 C28 C27 124.3(11) . . ?
C23 C28 S2 108.7(8) . . ?
C27 C28 S2 127.1(11) . . ?
C41 Fe2 C43 95.5(5) . . ?
C41 Fe2 C33 96.4(5) . . ?
C43 Fe2 C33 158.3(5) . . ?
C41 Fe2 C34 91.4(5) . . ?
C43 Fe2 C34 121.8(5) . . ?
C33 Fe2 C34 39.9(4) . . ?
C41 Fe2 C32 131.7(5) . . ?
C43 Fe2 C32 132.9(5) . . ?
C33 Fe2 C32 39.2(5) . . ?
C34 Fe2 C32 66.2(5) . . ?
C41 Fe2 C35 123.1(5) . . ?
C43 Fe2 C35 92.1(5) . . ?
C33 Fe2 C35 66.2(5) . . ?
C34 Fe2 C35 40.0(5) . . ?
C32 Fe2 C35 65.1(4) . . ?
C41 Fe2 C31 157.4(5) . . ?
C43 Fe2 C31 97.9(4) . . ?
C33 Fe2 C31 65.7(5) . . ?
C34 Fe2 C31 66.1(5) . . ?
C32 Fe2 C31 38.8(4) . . ?
C35 Fe2 C31 38.5(4) . . ?
C41 Fe2 S11 88.7(4) . . ?
C43 Fe2 S11 90.6(4) . . ?
C33 Fe2 S11 107.8(3) . . ?
C34 Fe2 S11 147.4(3) . . ?
C32 Fe2 S11 89.9(3) . . ?
C35 Fe2 S11 147.7(3) . . ?
C31 Fe2 S11 109.2(3) . . ?
C51 S11 Fe2 107.7(3) . . ?
C58 S12 C51 88.8(5) . . ?
C35 C31 C32 108.1(11) . . ?
C35 C31 Fe2 70.2(6) . . ?
C32 C31 Fe2 69.8(6) . . ?
C35 C31 H31 126.0 . . ?
C32 C31 H31 126.0 . . ?
Fe2 C31 H31 125.7 . . ?
C31 C32 C33 108.9(11) . . ?
C31 C32 Fe2 71.4(6) . . ?
C33 C32 Fe2 70.1(6) . . ?
C31 C32 H32 125.5 . . ?
C33 C32 H32 125.5 . . ?
Fe2 C32 H32 124.6 . . ?
C32 C33 C34 108.0(11) . . ?
C32 C33 Fe2 70.8(7) . . ?
C34 C33 Fe2 70.3(7) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
Fe2 C33 H33 124.6 . . ?
C33 C34 C35 106.2(11) . . ?
C33 C34 Fe2 69.9(7) . . ?
C35 C34 Fe2 70.4(7) . . ?
C33 C34 H34 126.9 . . ?
C35 C34 H34 126.9 . . ?
Fe2 C34 H34 124.5 . . ?
C31 C35 C34 108.7(10) . . ?
C31 C35 Fe2 71.3(7) . . ?
C34 C35 Fe2 69.6(7) . . ?
C31 C35 H35 125.6 . . ?
C34 C35 H35 125.6 . . ?
Fe2 C35 H35 125.0 . . ?
O42 C41 Fe2 176.7(10) . . ?
O44 C43 Fe2 177.2(11) . . ?
N52 C51 S11 129.0(8) . . ?
N52 C51 S12 115.7(7) . . ?
S11 C51 S12 115.3(5) . . ?
C51 N52 C53 110.3(8) . . ?
N52 C53 C54 124.6(10) . . ?
N52 C53 C58 115.9(8) . . ?
C54 C53 C58 119.5(10) . . ?
C55 C54 C53 119.1(10) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 122.3(9) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 118.8(10) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 119.3(10) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C57 C58 C53 121.0(9) . . ?
C57 C58 S12 129.7(8) . . ?
C53 C58 S12 109.3(8) . . ?
C73 Fe3 C71 94.6(6) . . ?
C73 Fe3 C63 120.8(6) . . ?
C71 Fe3 C63 93.5(6) . . ?
C73 Fe3 C62 92.3(6) . . ?
C71 Fe3 C62 125.6(6) . . ?
C63 Fe3 C62 39.6(6) . . ?
C73 Fe3 C64 159.1(6) . . ?
C71 Fe3 C64 96.1(6) . . ?
C63 Fe3 C64 40.6(6) . . ?
C62 Fe3 C64 66.9(6) . . ?
C73 Fe3 C61 99.4(6) . . ?
C71 Fe3 C61 159.1(6) . . ?
C63 Fe3 C61 66.0(6) . . ?
C62 Fe3 C61 38.9(6) . . ?
C64 Fe3 C61 66.0(6) . . ?
C73 Fe3 C65 134.0(6) . . ?
C71 Fe3 C65 131.3(6) . . ?
C63 Fe3 C65 66.0(6) . . ?
C62 Fe3 C65 64.6(6) . . ?
C64 Fe3 C65 39.5(6) . . ?
C61 Fe3 C65 37.9(6) . . ?
C73 Fe3 S21 88.4(4) . . ?
C71 Fe3 S21 87.7(4) . . ?
C63 Fe3 S21 150.5(5) . . ?
C62 Fe3 S21 146.5(4) . . ?
C64 Fe3 S21 109.9(4) . . ?
C61 Fe3 S21 107.9(4) . . ?
C65 Fe3 S21 91.3(4) . . ?
C81 S21 Fe3 108.1(3) . . ?
C88 S22 C81 89.1(5) . . ?
C65 C61 C62 108.4(15) . . ?
C65 C61 Fe3 71.3(9) . . ?
C62 C61 Fe3 69.5(8) . . ?
C65 C61 H61 125.8 . . ?
C62 C61 H61 125.8 . . ?
Fe3 C61 H61 125.0 . . ?
C61 C62 C63 108.5(15) . . ?
C61 C62 Fe3 71.6(8) . . ?
C63 C62 Fe3 69.5(8) . . ?
C61 C62 H62 125.7 . . ?
C63 C62 H62 125.7 . . ?
Fe3 C62 H62 124.7 . . ?
C62 C63 C64 108.1(14) . . ?
C62 C63 Fe3 71.0(9) . . ?
C64 C63 Fe3 71.3(9) . . ?
C62 C63 H63 126.0 . . ?
C64 C63 H63 126.0 . . ?
Fe3 C63 H63 123.4 . . ?
C65 C64 C63 104.6(14) . . ?
C65 C64 Fe3 70.5(10) . . ?
C63 C64 Fe3 68.0(9) . . ?
C65 C64 H64 127.7 . . ?
C63 C64 H64 127.7 . . ?
Fe3 C64 H64 125.3 . . ?
C61 C65 C64 110.4(14) . . ?
C61 C65 Fe3 70.9(9) . . ?
C64 C65 Fe3 70.0(9) . . ?
C61 C65 H65 124.8 . . ?
C64 C65 H65 124.8 . . ?
Fe3 C65 H65 125.9 . . ?
O72 C71 Fe3 176.8(12) . . ?
O74 C73 Fe3 179.2(12) . . ?
N82 C81 S21 127.5(8) . . ?
N82 C81 S22 115.6(7) . . ?
S21 C81 S22 116.9(5) . . ?
C81 N82 C83 109.7(8) . . ?
C88 C83 N82 117.5(8) . . ?
C88 C83 C84 119.2(9) . . ?
N82 C83 C84 123.3(9) . . ?
C85 C84 C83 117.0(10) . . ?
C85 C84 H84 121.5 . . ?
C83 C84 H84 121.5 . . ?
C86 C85 C84 123.6(9) . . ?
C86 C85 H85 118.2 . . ?
C84 C85 H85 118.2 . . ?
C85 C86 C87 118.9(10) . . ?
C85 C86 H86 120.6 . . ?
C87 C86 H86 120.6 . . ?
C88 C87 C86 118.3(10) . . ?
C88 C87 H87 120.8 . . ?
C86 C87 H87 120.8 . . ?
C87 C88 C83 123.0(9) . . ?
C87 C88 S22 128.8(8) . . ?
C83 C88 S22 108.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -3.2(17) . . . . ?
Fe1 C1 C2 C3 -65.1(12) . . . . ?
C5 C1 C2 Fe1 61.9(10) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
Fe1 C2 C3 C4 -57.8(13) . . . . ?
C1 C2 C3 Fe1 62.9(12) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
Fe1 C3 C4 C5 -61.8(12) . . . . ?
C2 C3 C4 Fe1 56.9(13) . . . . ?
C3 C4 C5 C1 2.6(17) . . . . ?
Fe1 C4 C5 C1 -60.1(10) . . . . ?
C3 C4 C5 Fe1 62.7(12) . . . . ?
C2 C1 C5 C4 0.3(16) . . . . ?
Fe1 C1 C5 C4 61.9(10) . . . . ?
C2 C1 C5 Fe1 -61.6(10) . . . . ?
Fe1 S1 C21 N22 -3.5(11) . . . . ?
Fe1 S1 C21 S2 178.1(4) . . . . ?
C28 S2 C21 N22 0.1(9) . . . . ?
C28 S2 C21 S1 178.9(6) . . . . ?
S1 C21 N22 C23 -178.2(8) . . . . ?
S2 C21 N22 C23 0.3(12) . . . . ?
C21 N22 C23 C28 -0.7(14) . . . . ?
C21 N22 C23 C24 178.4(11) . . . . ?
N22 C23 C24 C25 179.0(12) . . . . ?
C28 C23 C24 C25 -1.9(18) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C27 2.1(19) . . . . ?
C25 C26 C27 C28 -2.8(17) . . . . ?
N22 C23 C28 C27 -179.6(10) . . . . ?
C24 C23 C28 C27 1.2(17) . . . . ?
N22 C23 C28 S2 0.8(13) . . . . ?
C24 C23 C28 S2 -178.4(9) . . . . ?
C26 C27 C28 C23 1.1(17) . . . . ?
C26 C27 C28 S2 -179.5(9) . . . . ?
C21 S2 C28 C23 -0.5(8) . . . . ?
C21 S2 C28 C27 180.0(11) . . . . ?
C35 C31 C32 C33 -0.3(13) . . . . ?
Fe2 C31 C32 C33 -60.3(8) . . . . ?
C35 C31 C32 Fe2 60.0(8) . . . . ?
C31 C32 C33 C34 0.4(13) . . . . ?
Fe2 C32 C33 C34 -60.7(8) . . . . ?
C31 C32 C33 Fe2 61.1(8) . . . . ?
C32 C33 C34 C35 -0.3(12) . . . . ?
Fe2 C33 C34 C35 -61.4(8) . . . . ?
C32 C33 C34 Fe2 61.0(8) . . . . ?
C32 C31 C35 C34 0.1(12) . . . . ?
Fe2 C31 C35 C34 59.8(8) . . . . ?
C32 C31 C35 Fe2 -59.7(8) . . . . ?
C33 C34 C35 C31 0.1(12) . . . . ?
Fe2 C34 C35 C31 -60.9(8) . . . . ?
C33 C34 C35 Fe2 61.0(8) . . . . ?
Fe2 S11 C51 N52 -9.0(10) . . . . ?
Fe2 S11 C51 S12 170.4(4) . . . . ?
C58 S12 C51 N52 -0.7(8) . . . . ?
C58 S12 C51 S11 179.9(6) . . . . ?
S11 C51 N52 C53 179.6(8) . . . . ?
S12 C51 N52 C53 0.2(11) . . . . ?
C51 N52 C53 C54 179.0(10) . . . . ?
C51 N52 C53 C58 0.6(12) . . . . ?
N52 C53 C54 C55 -177.8(10) . . . . ?
C58 C53 C54 C55 0.6(16) . . . . ?
C53 C54 C55 C56 -0.4(17) . . . . ?
C54 C55 C56 C57 0.7(16) . . . . ?
C55 C56 C57 C58 -1.0(15) . . . . ?
C56 C57 C58 C53 1.1(15) . . . . ?
C56 C57 C58 S12 179.5(8) . . . . ?
N52 C53 C58 C57 177.6(9) . . . . ?
C54 C53 C58 C57 -0.9(15) . . . . ?
N52 C53 C58 S12 -1.0(11) . . . . ?
C54 C53 C58 S12 -179.5(8) . . . . ?
C51 S12 C58 C57 -177.6(10) . . . . ?
C51 S12 C58 C53 0.9(7) . . . . ?
C65 C61 C62 C63 1.0(17) . . . . ?
Fe3 C61 C62 C63 -60.0(10) . . . . ?
C65 C61 C62 Fe3 60.9(10) . . . . ?
C61 C62 C63 C64 -0.7(16) . . . . ?
Fe3 C62 C63 C64 -62.0(10) . . . . ?
C61 C62 C63 Fe3 61.3(10) . . . . ?
C62 C63 C64 C65 0.2(16) . . . . ?
Fe3 C63 C64 C65 -61.5(10) . . . . ?
C62 C63 C64 Fe3 61.8(10) . . . . ?
C62 C61 C65 C64 -0.8(17) . . . . ?
Fe3 C61 C65 C64 59.0(11) . . . . ?
C62 C61 C65 Fe3 -59.8(10) . . . . ?
C63 C64 C65 C61 0.4(17) . . . . ?
Fe3 C64 C65 C61 -59.5(11) . . . . ?
C63 C64 C65 Fe3 59.9(10) . . . . ?
Fe3 S21 C81 N82 -5.6(9) . . . . ?
Fe3 S21 C81 S22 176.3(4) . . . . ?
C88 S22 C81 N82 0.2(7) . . . . ?
C88 S22 C81 S21 178.6(6) . . . . ?
S21 C81 N82 C83 -179.1(7) . . . . ?
S22 C81 N82 C83 -0.9(10) . . . . ?
C81 N82 C83 C88 1.5(11) . . . . ?
C81 N82 C83 C84 -180.0(9) . . . . ?
C88 C83 C84 C85 -0.5(13) . . . . ?
N82 C83 C84 C85 -179.1(8) . . . . ?
C83 C84 C85 C86 0.7(15) . . . . ?
C84 C85 C86 C87 -1.1(16) . . . . ?
C85 C86 C87 C88 1.3(15) . . . . ?
C86 C87 C88 C83 -1.3(14) . . . . ?
C86 C87 C88 S22 179.7(7) . . . . ?
N82 C83 C88 C87 179.6(8) . . . . ?
C84 C83 C88 C87 0.9(14) . . . . ?
N82 C83 C88 S22 -1.3(10) . . . . ?
C84 C83 C88 S22 -179.9(7) . . . . ?
C81 S22 C88 C87 179.7(9) . . . . ?
C81 S22 C88 C83 0.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C84 H84 S21 0.95 2.97 3.653(10) 129.6 1_565

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR J16_SGG4                                             #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_J16_SG5
_database_code_depnum_ccdc_archive 'CCDC 1451374'
_audit_update_record             
;
2016-08-30 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H9 Fe N O2 S'
_chemical_formula_sum            'C12 H9 Fe N O2 S'
_chemical_formula_weight         287.11
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3073(10)
_cell_length_b                   7.4344(12)
_cell_length_c                   11.3494(17)
_cell_angle_alpha                96.919(5)
_cell_angle_beta                 98.640(5)
_cell_angle_gamma                100.293(5)
_cell_volume                     592.84(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    8080
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      27.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             292
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.866

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0558
_diffrn_reflns_av_uneti/neti     0.0464
_diffrn_reflns_number            11336
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             2689
_reflns_number_gt                2399
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (ALtomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+4.5724P] 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         2689
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.194

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.43909(12) 0.48458(11) 0.27913(8) 0.0165(3) Uani 1 1 d . . . . .
S2 S 0.5339(3) 0.3214(2) 0.12590(15) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.8241(7) 0.6134(7) 0.4109(5) 0.0290(10) Uani 1 1 d . . . . .
O4 O 0.3563(7) 0.1630(6) 0.4012(5) 0.0277(10) Uani 1 1 d . . . . .
N5 N 0.7385(8) 0.1881(7) 0.3004(5) 0.0225(11) Uani 1 1 d . . . . .
C6 C 0.3920(8) 0.2870(9) 0.3513(6) 0.0210(12) Uani 1 1 d . . . . .
C7 C 0.6751(9) 0.5597(8) 0.3581(6) 0.0208(12) Uani 1 1 d . . . . .
C8 C 0.8772(11) -0.0402(10) 0.1370(8) 0.0356(17) Uani 1 1 d . . . . .
H8 H 0.9245 -0.1180 0.0813 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8604(9) 0.0807(9) 0.3377(7) 0.0281(14) Uani 1 1 d . . . . .
H9 H 0.8993 0.0856 0.4219 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9315(10) -0.0360(9) 0.2598(8) 0.0324(16) Uani 1 1 d . . . . .
H10 H 1.0151 -0.1109 0.2897 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6877(9) 0.1840(8) 0.1824(6) 0.0196(11) Uani 1 1 d . . . . .
C12 C 0.3901(13) 0.7507(11) 0.3191(9) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.4727 0.8463 0.3757 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7535(11) 0.0693(9) 0.0954(7) 0.0299(15) Uani 1 1 d . . . . .
H13 H 0.7142 0.0676 0.0115 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2568(11) 0.5697(11) 0.1415(7) 0.0361(17) Uani 1 1 d . . . . .
H14 H 0.2320 0.5211 0.0581 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3957(11) 0.7180(11) 0.1998(9) 0.0390(18) Uani 1 1 d . . . . .
H15 H 0.4840 0.7882 0.1611 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1559(11) 0.5028(12) 0.2343(13) 0.063(4) Uani 1 1 d . . . . .
H16 H 0.0526 0.4012 0.2240 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2460(17) 0.6238(17) 0.3455(9) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.2119 0.6168 0.4226 0.073 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 1.772(6) . ?
Fe1 C7 1.778(6) . ?
Fe1 C17 2.069(8) . ?
Fe1 C12 2.082(7) . ?
Fe1 C16 2.088(7) . ?
Fe1 C15 2.100(7) . ?
Fe1 C14 2.128(7) . ?
Fe1 S2 2.2651(18) . ?
S2 C11 1.752(6) . ?
O3 C7 1.138(8) . ?
O4 C6 1.150(8) . ?
N5 C11 1.330(8) . ?
N5 C9 1.353(8) . ?
C8 C10 1.385(12) . ?
C8 C13 1.389(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C13 1.422(9) . ?
C12 C15 1.355(13) . ?
C12 C17 1.377(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.381(12) . ?
C14 C16 1.459(14) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.449(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C7 94.7(3) . . ?
C6 Fe1 C17 97.5(4) . . ?
C7 Fe1 C17 114.5(4) . . ?
C6 Fe1 C12 131.2(4) . . ?
C7 Fe1 C12 89.9(3) . . ?
C17 Fe1 C12 38.7(4) . . ?
C6 Fe1 C16 94.9(3) . . ?
C7 Fe1 C16 154.6(4) . . ?
C17 Fe1 C16 40.8(5) . . ?
C12 Fe1 C16 66.3(4) . . ?
C6 Fe1 C15 159.8(3) . . ?
C7 Fe1 C15 101.4(3) . . ?
C17 Fe1 C15 64.6(4) . . ?
C12 Fe1 C15 37.8(4) . . ?
C16 Fe1 C15 65.5(3) . . ?
C6 Fe1 C14 127.9(3) . . ?
C7 Fe1 C14 137.4(3) . . ?
C17 Fe1 C14 67.0(3) . . ?
C12 Fe1 C14 65.0(3) . . ?
C16 Fe1 C14 40.5(4) . . ?
C15 Fe1 C14 38.1(3) . . ?
C6 Fe1 S2 91.9(2) . . ?
C7 Fe1 S2 91.9(2) . . ?
C17 Fe1 S2 150.9(3) . . ?
C12 Fe1 S2 136.5(3) . . ?
C16 Fe1 S2 111.2(4) . . ?
C15 Fe1 S2 99.7(3) . . ?
C14 Fe1 S2 85.5(2) . . ?
C11 S2 Fe1 110.3(2) . . ?
C11 N5 C9 118.0(6) . . ?
O4 C6 Fe1 176.8(6) . . ?
O3 C7 Fe1 177.4(6) . . ?
C10 C8 C13 120.0(7) . . ?
C10 C8 H8 120.0 . . ?
C13 C8 H8 120.0 . . ?
N5 C9 C10 123.7(7) . . ?
N5 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C8 C10 C9 118.0(6) . . ?
C8 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N5 C11 C13 122.5(6) . . ?
N5 C11 S2 121.2(5) . . ?
C13 C11 S2 116.2(5) . . ?
C15 C12 C17 109.4(8) . . ?
C15 C12 Fe1 71.8(5) . . ?
C17 C12 Fe1 70.1(5) . . ?
C15 C12 H12 125.3 . . ?
C17 C12 H12 125.3 . . ?
Fe1 C12 H12 124.3 . . ?
C8 C13 C11 117.8(7) . . ?
C8 C13 H13 121.1 . . ?
C11 C13 H13 121.1 . . ?
C15 C14 C16 105.9(8) . . ?
C15 C14 Fe1 69.8(4) . . ?
C16 C14 Fe1 68.3(4) . . ?
C15 C14 H14 127.0 . . ?
C16 C14 H14 127.0 . . ?
Fe1 C14 H14 126.4 . . ?
C12 C15 C14 111.5(8) . . ?
C12 C15 Fe1 70.4(4) . . ?
C14 C15 Fe1 72.0(4) . . ?
C12 C15 H15 124.3 . . ?
C14 C15 H15 124.3 . . ?
Fe1 C15 H15 124.9 . . ?
C17 C16 C14 105.6(7) . . ?
C17 C16 Fe1 68.9(5) . . ?
C14 C16 Fe1 71.2(4) . . ?
C17 C16 H16 127.2 . . ?
C14 C16 H16 127.2 . . ?
Fe1 C16 H16 124.3 . . ?
C12 C17 C16 107.6(8) . . ?
C12 C17 Fe1 71.1(5) . . ?
C16 C17 Fe1 70.3(5) . . ?
C12 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Fe1 C17 H17 124.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N5 C9 C10 -1.5(10) . . . . ?
C13 C8 C10 C9 -0.6(11) . . . . ?
N5 C9 C10 C8 1.2(11) . . . . ?
C9 N5 C11 C13 1.2(9) . . . . ?
C9 N5 C11 S2 -178.9(5) . . . . ?
Fe1 S2 C11 N5 -1.9(6) . . . . ?
Fe1 S2 C11 C13 178.0(4) . . . . ?
C10 C8 C13 C11 0.4(11) . . . . ?
N5 C11 C13 C8 -0.7(10) . . . . ?
S2 C11 C13 C8 179.4(6) . . . . ?
C17 C12 C15 C14 0.2(9) . . . . ?
Fe1 C12 C15 C14 60.5(6) . . . . ?
C17 C12 C15 Fe1 -60.4(5) . . . . ?
C16 C14 C15 C12 -0.5(9) . . . . ?
Fe1 C14 C15 C12 -59.5(6) . . . . ?
C16 C14 C15 Fe1 59.1(5) . . . . ?
C15 C14 C16 C17 0.6(8) . . . . ?
Fe1 C14 C16 C17 60.7(5) . . . . ?
C15 C14 C16 Fe1 -60.1(5) . . . . ?
C15 C12 C17 C16 0.2(9) . . . . ?
Fe1 C12 C17 C16 -61.2(5) . . . . ?
C15 C12 C17 Fe1 61.4(6) . . . . ?
C14 C16 C17 C12 -0.5(8) . . . . ?
Fe1 C16 C17 C12 61.7(5) . . . . ?
C14 C16 C17 Fe1 -62.2(5) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR J16_SGG5                                             #
#----------------------------------------------------------------------------#
