# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CEFAR46
_database_code_depnum_ccdc_archive 'CCDC 1414617'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

_audit_creation_date             2014-04-09T14:12:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C23 H29 Cl N2 O3 Ru S), C H2 Cl2'
_chemical_formula_sum            'C47 H60 Cl4 N4 O6 Ru2 S2'
_chemical_formula_weight         1185.05
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1459(7)
_cell_length_b                   13.5527(7)
_cell_length_c                   16.4259(8)
_cell_angle_alpha                85.170(2)
_cell_angle_beta                 81.300(2)
_cell_angle_gamma                74.430(2)
_cell_volume                     2783.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7482
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      23.51
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.910


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.166 0.172 0.798 187 42 ' '
2 0.165 0.827 0.202 187 42 ' '
_platon_squeeze_details          
;
;

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_number            43398
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             12627
_reflns_number_gt                8921
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   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     
'calc w=1/[σ²(Fo²)+(0.0842P)²+26.8431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12627
_refine_ls_number_parameters     598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.2172
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.166

# End of res 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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 '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'


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.48516(5) 0.86991(4) 0.87816(4) 0.03118(18) Uani 1 1 d . . .
S1 S 0.45428(19) 0.69817(16) 1.02852(12) 0.0409(5) Uani 1 1 d . . .
Cl1 Cl 0.66225(18) 0.84445(17) 0.91235(14) 0.0481(6) Uani 1 1 d . . .
C1 C 0.5955(8) 1.0483(8) 0.7734(7) 0.060(3) Uani 1 1 d . . .
H1A H 0.6324 1.0095 0.7251 0.09 Uiso 1 1 calc R . .
H1B H 0.6432 1.0371 0.8157 0.09 Uiso 1 1 calc R . .
H1C H 0.5745 1.1215 0.7575 0.09 Uiso 1 1 calc R . .
C2 C 0.4979(8) 1.0127(6) 0.8073(6) 0.044(2) Uani 1 1 d . . .
C3 C 0.4432(7) 1.0403(6) 0.8889(5) 0.042(2) Uani 1 1 d . . .
H3 H 0.4681 1.082 0.9208 0.05 Uiso 1 1 calc R . .
C4 C 0.3554(7) 1.0056(6) 0.9198(5) 0.039(2) Uani 1 1 d . . .
H4 H 0.321 1.0245 0.9735 0.047 Uiso 1 1 calc R . .
C5 C 0.3128(7) 0.9428(6) 0.8759(5) 0.0358(18) Uani 1 1 d . . .
C6 C 0.3651(7) 0.9201(6) 0.7945(5) 0.0365(19) Uani 1 1 d . . .
H6 H 0.3382 0.8809 0.7617 0.044 Uiso 1 1 calc R . .
C7 C 0.4559(7) 0.9543(6) 0.7611(5) 0.0358(18) Uani 1 1 d . . .
H7 H 0.489 0.9375 0.7067 0.043 Uiso 1 1 calc R . .
C8 C 0.2207(8) 0.9042(8) 0.9156(6) 0.053(2) Uani 1 1 d . . .
H8 H 0.2297 0.8861 0.9748 0.064 Uiso 1 1 calc R . .
C9 C 0.1198(12) 0.9878(12) 0.9124(13) 0.122(7) Uani 1 1 d . . .
H9A H 0.1141 1.013 0.8552 0.183 Uiso 1 1 calc R . .
H9B H 0.121 1.0442 0.9456 0.183 Uiso 1 1 calc R . .
H9C H 0.0586 0.9608 0.9344 0.183 Uiso 1 1 calc R . .
C10 C 0.2090(10) 0.8127(10) 0.8786(8) 0.074(3) Uani 1 1 d . . .
H10A H 0.1914 0.8309 0.8224 0.111 Uiso 1 1 calc R . .
H10B H 0.1517 0.7878 0.9119 0.111 Uiso 1 1 calc R . .
H10C H 0.276 0.7588 0.8769 0.111 Uiso 1 1 calc R . .
C11 C 0.5456(6) 0.7208(6) 0.8378(5) 0.0331(17) Uani 1 1 d . . .
N12 N 0.5664(6) 0.6830(5) 0.7611(4) 0.0334(15) Uani 1 1 d . . .
C13 C 0.6094(9) 0.5762(6) 0.7653(5) 0.052(3) Uani 1 1 d . . .
H13 H 0.6309 0.5326 0.7201 0.063 Uiso 1 1 calc R . .
C14 C 0.5538(6) 0.7372(5) 0.6828(4) 0.0296(16) Uani 1 1 d . . .
C15 C 0.4643(7) 0.7404(6) 0.6462(4) 0.0355(18) Uani 1 1 d . . .
C16 C 0.4545(7) 0.7911(6) 0.5698(5) 0.0360(18) Uani 1 1 d . . .
H16 H 0.3927 0.7957 0.5447 0.043 Uiso 1 1 calc R . .
C17 C 0.5330(7) 0.8349(6) 0.5291(5) 0.040(2) Uani 1 1 d . . .
C18 C 0.6225(7) 0.8295(6) 0.5672(5) 0.041(2) Uani 1 1 d . . .
H18 H 0.6759 0.8605 0.5399 0.049 Uiso 1 1 calc R . .
C19 C 0.6354(6) 0.7795(6) 0.6443(5) 0.0354(18) Uani 1 1 d . . .
C20 C 0.3812(8) 0.6899(8) 0.6867(6) 0.052(2) Uani 1 1 d . . .
H20A H 0.3976 0.6199 0.668 0.077 Uiso 1 1 calc R . .
H20B H 0.3114 0.7288 0.6722 0.077 Uiso 1 1 calc R . .
H20C H 0.3797 0.6877 0.7467 0.077 Uiso 1 1 calc R . .
C21 C 0.5252(11) 0.8851(8) 0.4427(6) 0.069(3) Uani 1 1 d . . .
H21A H 0.5661 0.8359 0.4017 0.103 Uiso 1 1 calc R . .
H21B H 0.554 0.9453 0.4375 0.103 Uiso 1 1 calc R . .
H21C H 0.4503 0.9064 0.4333 0.103 Uiso 1 1 calc R . .
C22 C 0.7306(7) 0.7741(8) 0.6837(6) 0.052(2) Uani 1 1 d . . .
H22A H 0.7098 0.8149 0.733 0.079 Uiso 1 1 calc R . .
H22B H 0.7818 0.8014 0.6449 0.079 Uiso 1 1 calc R . .
H22C H 0.7635 0.7026 0.6995 0.079 Uiso 1 1 calc R . .
C23 C 0.6142(8) 0.5478(6) 0.8438(5) 0.049(2) Uani 1 1 d . . .
H23 H 0.6383 0.4797 0.8657 0.058 Uiso 1 1 calc R . .
N24 N 0.5774(6) 0.6359(5) 0.8884(4) 0.0421(18) Uani 1 1 d . . .
C25 C 0.5794(8) 0.6339(6) 0.9765(5) 0.045(2) Uani 1 1 d . . .
H25A H 0.6343 0.667 0.9874 0.054 Uiso 1 1 calc R . .
H25B H 0.599 0.5618 0.9981 0.054 Uiso 1 1 calc R . .
O26 O 0.3760(6) 0.6543(5) 1.0042(4) 0.0511(16) Uani 1 1 d . . .
O27 O 0.4647(6) 0.6847(5) 1.1151(3) 0.0557(19) Uani 1 1 d . . .
O28 O 0.4423(5) 0.8063(4) 0.9993(3) 0.0341(12) Uani 1 1 d . . .
Ru2 Ru 0.11978(5) 0.47932(4) 0.62972(3) 0.02469(16) Uani 1 1 d . . .
S2 S 0.29815(14) 0.54467(13) 0.48432(10) 0.0253(4) Uani 1 1 d . . .
Cl2 Cl 0.16162(15) 0.32274(14) 0.55645(11) 0.0338(4) Uani 1 1 d . . .
C51 C -0.0679(9) 0.3499(9) 0.6853(10) 0.081(4) Uani 1 1 d . . .
H51A H -0.1455 0.366 0.6996 0.122 Uiso 1 1 calc R . .
H51B H -0.0341 0.3 0.7263 0.122 Uiso 1 1 calc R . .
H51C H -0.0477 0.321 0.6307 0.122 Uiso 1 1 calc R . .
C52 C -0.0317(7) 0.4463(7) 0.6843(6) 0.047(2) Uani 1 1 d . . .
C53 C -0.0549(6) 0.5206(7) 0.6201(5) 0.042(2) Uani 1 1 d . . .
H53 H -0.0946 0.51 0.5794 0.05 Uiso 1 1 calc R . .
C54 C -0.0203(6) 0.6095(6) 0.6155(4) 0.0358(18) Uani 1 1 d . . .
H54 H -0.0338 0.6567 0.5698 0.043 Uiso 1 1 calc R . .
C55 C 0.0336(6) 0.6316(6) 0.6758(5) 0.0305(16) Uani 1 1 d . . .
C56 C 0.0547(6) 0.5588(6) 0.7417(5) 0.0340(17) Uani 1 1 d . . .
H56 H 0.0911 0.5727 0.7834 0.041 Uiso 1 1 calc R . .
C57 C 0.0237(7) 0.4655(7) 0.7482(5) 0.0383(19) Uani 1 1 d . . .
H57 H 0.039 0.4174 0.7931 0.046 Uiso 1 1 calc R . .
C58 C 0.0708(8) 0.7293(7) 0.6748(7) 0.055(3) Uani 1 1 d . . .
H58 H 0.1435 0.7097 0.6924 0.066 Uiso 1 1 calc R . .
C59 C -0.0041(10) 0.8011(9) 0.7387(7) 0.067(3) Uani 1 1 d . . .
H59A H 0.0253 0.8589 0.7447 0.1 Uiso 1 1 calc R . .
H59B H -0.0111 0.7633 0.7919 0.1 Uiso 1 1 calc R . .
H59C H -0.0744 0.8268 0.7203 0.1 Uiso 1 1 calc R . .
C60 C 0.0781(14) 0.7846(9) 0.5925(9) 0.105(6) Uani 1 1 d . . .
H60A H 0.1044 0.7346 0.5494 0.158 Uiso 1 1 calc R . .
H60B H 0.1272 0.8281 0.5906 0.158 Uiso 1 1 calc R . .
H60C H 0.0073 0.8273 0.5834 0.158 Uiso 1 1 calc R . .
C61 C 0.2746(6) 0.4215(5) 0.6606(4) 0.0269(15) Uani 1 1 d . . .
N62 N 0.3128(5) 0.3903(5) 0.7338(4) 0.0298(13) Uani 1 1 d . . .
C63 C 0.4226(6) 0.3619(7) 0.7242(5) 0.040(2) Uani 1 1 d . . .
H63 H 0.4661 0.339 0.7668 0.048 Uiso 1 1 calc R . .
C64 C 0.2510(6) 0.3771(6) 0.8124(4) 0.0289(16) Uani 1 1 d . . .
C65 C 0.2360(6) 0.4504(6) 0.8730(5) 0.0349(18) Uani 1 1 d . . .
C66 C 0.1776(7) 0.4329(7) 0.9483(5) 0.045(2) Uani 1 1 d . . .
H66 H 0.1652 0.4814 0.9896 0.054 Uiso 1 1 calc R . .
C67 C 0.1369(7) 0.3487(7) 0.9659(5) 0.046(2) Uani 1 1 d . . .
C68 C 0.1576(7) 0.2761(7) 0.9052(5) 0.045(2) Uani 1 1 d . . .
H68 H 0.1314 0.2168 0.9167 0.054 Uiso 1 1 calc R . .
C69 C 0.2161(7) 0.2893(6) 0.8280(5) 0.0392(19) Uani 1 1 d . . .
C70 C 0.2822(8) 0.5394(7) 0.8571(6) 0.049(2) Uani 1 1 d . . .
H70A H 0.2504 0.5888 0.9 0.073 Uiso 1 1 calc R . .
H70B H 0.2673 0.572 0.8031 0.073 Uiso 1 1 calc R . .
H70C H 0.3594 0.5162 0.8576 0.073 Uiso 1 1 calc R . .
C71 C 0.0759(9) 0.3305(9) 1.0483(6) 0.065(3) Uani 1 1 d . . .
H71A H 0.1103 0.3477 1.0921 0.098 Uiso 1 1 calc R . .
H71B H 0.075 0.2582 1.0555 0.098 Uiso 1 1 calc R . .
H71C H 0.0027 0.3737 1.0512 0.098 Uiso 1 1 calc R . .
C72 C 0.2378(9) 0.2096(7) 0.7641(6) 0.053(2) Uani 1 1 d . . .
H72A H 0.2007 0.2393 0.7168 0.08 Uiso 1 1 calc R . .
H72B H 0.2122 0.1506 0.7882 0.08 Uiso 1 1 calc R . .
H72C H 0.3146 0.1873 0.7458 0.08 Uiso 1 1 calc R . .
C73 C 0.4566(6) 0.3723(7) 0.6442(5) 0.0386(19) Uani 1 1 d . . .
H73 H 0.5285 0.3581 0.6187 0.046 Uiso 1 1 calc R . .
N74 N 0.3656(5) 0.4082(5) 0.6053(4) 0.0298(14) Uani 1 1 d . . .
C75 C 0.3720(6) 0.4211(6) 0.5159(4) 0.0287(15) Uani 1 1 d . . .
H75A H 0.3443 0.3684 0.4949 0.034 Uiso 1 1 calc R . .
H75B H 0.4475 0.4107 0.4915 0.034 Uiso 1 1 calc R . .
O76 O 0.3382(5) 0.6192(4) 0.5195(3) 0.0382(13) Uani 1 1 d . . .
O77 O 0.3116(4) 0.5471(4) 0.3955(3) 0.0357(12) Uani 1 1 d . . .
O78 O 0.1846(4) 0.5485(3) 0.5188(3) 0.0232(10) Uani 1 1 d . . .
C101 C 0.1117(15) 0.0696(12) 0.5784(12) 0.115(6) Uani 1 1 d . . .
H10D H 0.1055 0.1442 0.5732 0.138 Uiso 1 1 calc R . .
H10E H 0.0416 0.0578 0.6013 0.138 Uiso 1 1 calc R . .
Cl11 Cl 0.2070(5) 0.0077(4) 0.6353(4) 0.150(2) Uani 1 1 d . . .
Cl12 Cl 0.1665(6) 0.0050(6) 0.4729(5) 0.177(3) 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
Ru1 C11 2.088(7) . ?
Ru1 O28 2.157(5) . ?
Ru1 C6 2.183(7) . ?
Ru1 C7 2.184(8) . ?
Ru1 C2 2.205(9) . ?
Ru1 C5 2.221(8) . ?
Ru1 C4 2.222(8) . ?
Ru1 C3 2.241(7) . ?
Ru1 Cl1 2.405(2) . ?
S1 O26 1.438(7) . ?
S1 O27 1.442(6) . ?
S1 O28 1.478(6) . ?
S1 C25 1.767(9) . ?
C1 C2 1.503(14) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 C7 1.404(12) . ?
C2 C3 1.449(12) . ?
C3 C4 1.373(13) . ?
C3 H3 0.95 . ?
C4 C5 1.429(11) . ?
C4 H4 0.95 . ?
C5 C6 1.426(11) . ?
C5 C8 1.486(13) . ?
C6 C7 1.412(13) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C10 1.479(15) . ?
C8 C9 1.500(17) . ?
C8 H8 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N12 1.362(9) . ?
C11 N24 1.368(10) . ?
N12 C13 1.404(10) . ?
N12 C14 1.435(9) . ?
C13 C23 1.319(12) . ?
C13 H13 0.95 . ?
C14 C15 1.389(11) . ?
C14 C19 1.394(12) . ?
C15 C16 1.386(11) . ?
C15 C20 1.487(12) . ?
C16 C17 1.386(13) . ?
C16 H16 0.95 . ?
C17 C18 1.395(13) . ?
C17 C21 1.528(12) . ?
C18 C19 1.397(12) . ?
C18 H18 0.95 . ?
C19 C22 1.477(12) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 N24 1.389(10) . ?
C23 H23 0.95 . ?
N24 C25 1.450(9) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
Ru2 C61 2.097(7) . ?
Ru2 O78 2.144(5) . ?
Ru2 C56 2.153(7) . ?
Ru2 C57 2.177(7) . ?
Ru2 C52 2.200(9) . ?
Ru2 C55 2.205(7) . ?
Ru2 C54 2.208(7) . ?
Ru2 C53 2.240(8) . ?
Ru2 Cl2 2.4202(18) . ?
S2 O77 1.441(5) . ?
S2 O76 1.452(5) . ?
S2 O78 1.503(5) . ?
S2 C75 1.774(7) . ?
C51 C52 1.503(14) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 C53 1.405(13) . ?
C52 C57 1.442(13) . ?
C53 C54 1.390(13) . ?
C53 H53 0.95 . ?
C54 C55 1.397(11) . ?
C54 H54 0.95 . ?
C55 C56 1.409(11) . ?
C55 C58 1.529(12) . ?
C56 C57 1.420(12) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 C60 1.493(17) . ?
C58 C59 1.537(14) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 N62 1.364(9) . ?
C61 N74 1.368(10) . ?
N62 C63 1.378(10) . ?
N62 C64 1.443(9) . ?
C63 C73 1.330(11) . ?
C63 H63 0.95 . ?
C64 C69 1.377(12) . ?
C64 C65 1.420(11) . ?
C65 C66 1.392(12) . ?
C65 C70 1.477(13) . ?
C66 C67 1.378(14) . ?
C66 H66 0.95 . ?
C67 C68 1.405(14) . ?
C67 C71 1.503(12) . ?
C68 C69 1.405(12) . ?
C68 H68 0.95 . ?
C69 C72 1.512(13) . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 N74 1.394(9) . ?
C73 H73 0.95 . ?
N74 C75 1.456(9) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C101 Cl11 1.676(17) . ?
C101 Cl12 1.96(2) . ?
C101 H10D 0.99 . ?
C101 H10E 0.99 . ?


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 Ru1 O28 88.7(3) . . ?
C11 Ru1 C6 96.6(3) . . ?
O28 Ru1 C6 119.4(3) . . ?
C11 Ru1 C7 100.3(3) . . ?
O28 Ru1 C7 155.9(3) . . ?
C6 Ru1 C7 37.7(3) . . ?
C11 Ru1 C2 126.7(3) . . ?
O28 Ru1 C2 144.0(3) . . ?
C6 Ru1 C2 67.8(3) . . ?
C7 Ru1 C2 37.3(3) . . ?
C11 Ru1 C5 117.7(3) . . ?
O28 Ru1 C5 87.4(3) . . ?
C6 Ru1 C5 37.8(3) . . ?
C7 Ru1 C5 68.6(3) . . ?
C2 Ru1 C5 81.3(3) . . ?
C11 Ru1 C4 154.1(3) . . ?
O28 Ru1 C4 83.5(3) . . ?
C6 Ru1 C4 66.6(3) . . ?
C7 Ru1 C4 78.7(3) . . ?
C2 Ru1 C4 66.9(3) . . ?
C5 Ru1 C4 37.5(3) . . ?
C11 Ru1 C3 164.7(3) . . ?
O28 Ru1 C3 106.3(3) . . ?
C6 Ru1 C3 79.0(3) . . ?
C7 Ru1 C3 67.2(3) . . ?
C2 Ru1 C3 38.0(3) . . ?
C5 Ru1 C3 67.3(3) . . ?
C4 Ru1 C3 35.8(3) . . ?
C11 Ru1 Cl1 83.2(2) . . ?
O28 Ru1 Cl1 88.12(16) . . ?
C6 Ru1 Cl1 152.4(3) . . ?
C7 Ru1 Cl1 115.0(2) . . ?
C2 Ru1 Cl1 90.1(3) . . ?
C5 Ru1 Cl1 158.5(2) . . ?
C4 Ru1 Cl1 121.0(2) . . ?
C3 Ru1 Cl1 93.9(2) . . ?
O26 S1 O27 114.8(4) . . ?
O26 S1 O28 113.2(3) . . ?
O27 S1 O28 111.2(3) . . ?
O26 S1 C25 107.2(4) . . ?
O27 S1 C25 105.9(4) . . ?
O28 S1 C25 103.5(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.2(9) . . ?
C7 C2 C1 121.6(9) . . ?
C3 C2 C1 120.2(8) . . ?
C7 C2 Ru1 70.5(5) . . ?
C3 C2 Ru1 72.3(5) . . ?
C1 C2 Ru1 129.4(7) . . ?
C4 C3 C2 119.6(8) . . ?
C4 C3 Ru1 71.3(5) . . ?
C2 C3 Ru1 69.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
Ru1 C3 H3 131.6 . . ?
C3 C4 C5 123.7(8) . . ?
C3 C4 Ru1 72.8(5) . . ?
C5 C4 Ru1 71.2(4) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
Ru1 C4 H4 130.9 . . ?
C6 C5 C4 115.7(8) . . ?
C6 C5 C8 124.0(8) . . ?
C4 C5 C8 120.3(8) . . ?
C6 C5 Ru1 69.7(4) . . ?
C4 C5 Ru1 71.3(5) . . ?
C8 C5 Ru1 128.1(6) . . ?
C7 C6 C5 121.8(7) . . ?
C7 C6 Ru1 71.1(4) . . ?
C5 C6 Ru1 72.5(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
Ru1 C6 H6 129.9 . . ?
C2 C7 C6 120.8(8) . . ?
C2 C7 Ru1 72.2(5) . . ?
C6 C7 Ru1 71.1(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
Ru1 C7 H7 129.6 . . ?
C10 C8 C5 114.7(9) . . ?
C10 C8 C9 108.5(12) . . ?
C5 C8 C9 109.3(9) . . ?
C10 C8 H8 108 . . ?
C5 C8 H8 108 . . ?
C9 C8 H8 108 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N12 C11 N24 103.8(6) . . ?
N12 C11 Ru1 131.8(6) . . ?
N24 C11 Ru1 124.4(5) . . ?
C11 N12 C13 110.5(6) . . ?
C11 N12 C14 129.0(6) . . ?
C13 N12 C14 120.4(6) . . ?
C23 C13 N12 107.3(7) . . ?
C23 C13 H13 126.3 . . ?
N12 C13 H13 126.3 . . ?
C15 C14 C19 122.5(7) . . ?
C15 C14 N12 119.1(7) . . ?
C19 C14 N12 118.3(7) . . ?
C16 C15 C14 118.4(8) . . ?
C16 C15 C20 120.2(8) . . ?
C14 C15 C20 121.4(7) . . ?
C17 C16 C15 121.3(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 118.9(8) . . ?
C16 C17 C21 121.2(9) . . ?
C18 C17 C21 119.8(9) . . ?
C17 C18 C19 121.6(8) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 117.2(8) . . ?
C14 C19 C22 121.8(8) . . ?
C18 C19 C22 121.0(8) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 N24 107.2(7) . . ?
C13 C23 H23 126.4 . . ?
N24 C23 H23 126.4 . . ?
C11 N24 C23 111.2(6) . . ?
C11 N24 C25 126.7(6) . . ?
C23 N24 C25 122.0(7) . . ?
N24 C25 S1 111.4(6) . . ?
N24 C25 H25A 109.3 . . ?
S1 C25 H25A 109.3 . . ?
N24 C25 H25B 109.3 . . ?
S1 C25 H25B 109.3 . . ?
H25A C25 H25B 108 . . ?
S1 O28 Ru1 129.8(3) . . ?
C61 Ru2 O78 89.1(2) . . ?
C61 Ru2 C56 95.8(3) . . ?
O78 Ru2 C56 124.1(3) . . ?
C61 Ru2 C57 101.5(3) . . ?
O78 Ru2 C57 159.7(3) . . ?
C56 Ru2 C57 38.3(3) . . ?
C61 Ru2 C52 131.0(3) . . ?
O78 Ru2 C52 138.8(3) . . ?
C56 Ru2 C52 68.5(3) . . ?
C57 Ru2 C52 38.5(3) . . ?
C61 Ru2 C55 115.5(3) . . ?
O78 Ru2 C55 90.8(2) . . ?
C56 Ru2 C55 37.7(3) . . ?
C57 Ru2 C55 69.0(3) . . ?
C52 Ru2 C55 80.6(3) . . ?
C61 Ru2 C54 150.2(3) . . ?
O78 Ru2 C54 82.2(2) . . ?
C56 Ru2 C54 66.7(3) . . ?
C57 Ru2 C54 80.0(3) . . ?
C52 Ru2 C54 66.9(3) . . ?
C55 Ru2 C54 36.9(3) . . ?
C61 Ru2 C53 167.8(3) . . ?
O78 Ru2 C53 103.0(3) . . ?
C56 Ru2 C53 78.8(3) . . ?
C57 Ru2 C53 67.5(3) . . ?
C52 Ru2 C53 36.9(3) . . ?
C55 Ru2 C53 66.5(3) . . ?
C54 Ru2 C53 36.4(3) . . ?
C61 Ru2 Cl2 83.70(19) . . ?
O78 Ru2 Cl2 87.26(13) . . ?
C56 Ru2 Cl2 148.7(2) . . ?
C57 Ru2 Cl2 111.0(2) . . ?
C52 Ru2 Cl2 88.2(2) . . ?
C55 Ru2 Cl2 160.7(2) . . ?
C54 Ru2 Cl2 124.0(2) . . ?
C53 Ru2 Cl2 95.2(2) . . ?
O77 S2 O76 115.0(3) . . ?
O77 S2 O78 110.5(3) . . ?
O76 S2 O78 112.6(3) . . ?
O77 S2 C75 106.0(3) . . ?
O76 S2 C75 107.3(3) . . ?
O78 S2 C75 104.6(3) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 119.2(8) . . ?
C53 C52 C51 118.8(10) . . ?
C57 C52 C51 122.0(10) . . ?
C53 C52 Ru2 73.1(5) . . ?
C57 C52 Ru2 69.9(5) . . ?
C51 C52 Ru2 130.2(7) . . ?
C54 C53 C52 120.7(8) . . ?
C54 C53 Ru2 70.5(5) . . ?
C52 C53 Ru2 70.0(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
Ru2 C53 H53 133 . . ?
C53 C54 C55 122.1(7) . . ?
C53 C54 Ru2 73.0(5) . . ?
C55 C54 Ru2 71.5(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
Ru2 C54 H54 129.1 . . ?
C54 C55 C56 117.5(7) . . ?
C54 C55 C58 124.2(8) . . ?
C56 C55 C58 118.2(7) . . ?
C54 C55 Ru2 71.7(4) . . ?
C56 C55 Ru2 69.2(4) . . ?
C58 C55 Ru2 130.2(6) . . ?
C55 C56 C57 122.6(7) . . ?
C55 C56 Ru2 73.2(4) . . ?
C57 C56 Ru2 71.8(4) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
Ru2 C56 H56 128.9 . . ?
C56 C57 C52 117.7(7) . . ?
C56 C57 Ru2 70.0(4) . . ?
C52 C57 Ru2 71.7(5) . . ?
C56 C57 H57 121.1 . . ?
C52 C57 H57 121.1 . . ?
Ru2 C57 H57 129.5 . . ?
C60 C58 C55 114.3(10) . . ?
C60 C58 C59 110.0(9) . . ?
C55 C58 C59 108.9(8) . . ?
C60 C58 H58 107.8 . . ?
C55 C58 H58 107.8 . . ?
C59 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N62 C61 N74 102.7(6) . . ?
N62 C61 Ru2 132.6(5) . . ?
N74 C61 Ru2 124.6(5) . . ?
C61 N62 C63 111.9(6) . . ?
C61 N62 C64 126.6(6) . . ?
C63 N62 C64 121.2(6) . . ?
C73 C63 N62 107.4(6) . . ?
C73 C63 H63 126.3 . . ?
N62 C63 H63 126.3 . . ?
C69 C64 C65 122.5(7) . . ?
C69 C64 N62 118.3(7) . . ?
C65 C64 N62 119.0(7) . . ?
C66 C65 C64 116.6(8) . . ?
C66 C65 C70 121.9(8) . . ?
C64 C65 C70 121.4(7) . . ?
C67 C66 C65 123.2(8) . . ?
C67 C66 H66 118.4 . . ?
C65 C66 H66 118.4 . . ?
C66 C67 C68 118.1(8) . . ?
C66 C67 C71 122.2(9) . . ?
C68 C67 C71 119.7(9) . . ?
C69 C68 C67 121.4(9) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C64 C69 C68 118.1(8) . . ?
C64 C69 C72 121.7(8) . . ?
C68 C69 C72 120.3(8) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C63 C73 N74 106.3(7) . . ?
C63 C73 H73 126.8 . . ?
N74 C73 H73 126.8 . . ?
C61 N74 C73 111.6(6) . . ?
C61 N74 C75 126.6(6) . . ?
C73 N74 C75 121.7(6) . . ?
N74 C75 S2 111.8(5) . . ?
N74 C75 H75A 109.3 . . ?
S2 C75 H75A 109.3 . . ?
N74 C75 H75B 109.3 . . ?
S2 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
S2 O78 Ru2 130.6(3) . . ?
Cl11 C101 Cl12 100.8(10) . . ?
Cl11 C101 H10D 111.6 . . ?
Cl12 C101 H10D 111.6 . . ?
Cl11 C101 H10E 111.6 . . ?
Cl12 C101 H10E 111.6 . . ?
H10D C101 H10E 109.4 . . ?


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 Ru1 C2 C7 52.5(6) . . . . ?
O28 Ru1 C2 C7 -139.0(5) . . . . ?
C6 Ru1 C2 C7 -29.0(5) . . . . ?
C5 Ru1 C2 C7 -65.8(5) . . . . ?
C4 Ru1 C2 C7 -102.0(6) . . . . ?
C3 Ru1 C2 C7 -129.7(8) . . . . ?
Cl1 Ru1 C2 C7 134.0(5) . . . . ?
C11 Ru1 C2 C3 -177.8(5) . . . . ?
O28 Ru1 C2 C3 -9.3(8) . . . . ?
C6 Ru1 C2 C3 100.7(6) . . . . ?
C7 Ru1 C2 C3 129.7(8) . . . . ?
C5 Ru1 C2 C3 64.0(5) . . . . ?
C4 Ru1 C2 C3 27.8(5) . . . . ?
Cl1 Ru1 C2 C3 -96.2(5) . . . . ?
C11 Ru1 C2 C1 -62.9(10) . . . . ?
O28 Ru1 C2 C1 105.6(9) . . . . ?
C6 Ru1 C2 C1 -144.4(9) . . . . ?
C7 Ru1 C2 C1 -115.4(10) . . . . ?
C5 Ru1 C2 C1 178.8(9) . . . . ?
C4 Ru1 C2 C1 142.7(9) . . . . ?
C3 Ru1 C2 C1 114.9(11) . . . . ?
Cl1 Ru1 C2 C1 18.7(9) . . . . ?
C7 C2 C3 C4 2.5(12) . . . . ?
C1 C2 C3 C4 -178.7(8) . . . . ?
Ru1 C2 C3 C4 -52.9(7) . . . . ?
C7 C2 C3 Ru1 55.4(7) . . . . ?
C1 C2 C3 Ru1 -125.9(8) . . . . ?
C11 Ru1 C3 C4 139.7(11) . . . . ?
O28 Ru1 C3 C4 -52.7(5) . . . . ?
C6 Ru1 C3 C4 65.0(5) . . . . ?
C7 Ru1 C3 C4 102.6(5) . . . . ?
C2 Ru1 C3 C4 133.0(8) . . . . ?
C5 Ru1 C3 C4 27.3(5) . . . . ?
Cl1 Ru1 C3 C4 -141.9(5) . . . . ?
C11 Ru1 C3 C2 6.7(14) . . . . ?
O28 Ru1 C3 C2 174.3(5) . . . . ?
C6 Ru1 C3 C2 -68.0(5) . . . . ?
C7 Ru1 C3 C2 -30.4(5) . . . . ?
C5 Ru1 C3 C2 -105.7(6) . . . . ?
C4 Ru1 C3 C2 -133.0(8) . . . . ?
Cl1 Ru1 C3 C2 85.1(5) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
Ru1 C3 C4 C5 -52.3(7) . . . . ?
C2 C3 C4 Ru1 52.1(7) . . . . ?
C11 Ru1 C4 C3 -156.9(6) . . . . ?
O28 Ru1 C4 C3 129.8(5) . . . . ?
C6 Ru1 C4 C3 -104.2(6) . . . . ?
C7 Ru1 C4 C3 -66.6(5) . . . . ?
C2 Ru1 C4 C3 -29.4(5) . . . . ?
C5 Ru1 C4 C3 -136.0(8) . . . . ?
Cl1 Ru1 C4 C3 45.9(5) . . . . ?
C11 Ru1 C4 C5 -20.9(10) . . . . ?
O28 Ru1 C4 C5 -94.2(5) . . . . ?
C6 Ru1 C4 C5 31.8(5) . . . . ?
C7 Ru1 C4 C5 69.4(5) . . . . ?
C2 Ru1 C4 C5 106.6(6) . . . . ?
C3 Ru1 C4 C5 136.0(8) . . . . ?
Cl1 Ru1 C4 C5 -178.1(4) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
Ru1 C4 C5 C6 -55.3(6) . . . . ?
C3 C4 C5 C8 176.8(8) . . . . ?
Ru1 C4 C5 C8 123.9(8) . . . . ?
C3 C4 C5 Ru1 53.0(7) . . . . ?
C11 Ru1 C5 C6 -62.3(6) . . . . ?
O28 Ru1 C5 C6 -149.5(5) . . . . ?
C7 Ru1 C5 C6 28.4(5) . . . . ?
C2 Ru1 C5 C6 64.8(5) . . . . ?
C4 Ru1 C5 C6 127.8(7) . . . . ?
C3 Ru1 C5 C6 101.7(5) . . . . ?
Cl1 Ru1 C5 C6 132.3(6) . . . . ?
C11 Ru1 C5 C4 169.9(5) . . . . ?
O28 Ru1 C5 C4 82.7(5) . . . . ?
C6 Ru1 C5 C4 -127.8(7) . . . . ?
C7 Ru1 C5 C4 -99.5(5) . . . . ?
C2 Ru1 C5 C4 -63.0(5) . . . . ?
C3 Ru1 C5 C4 -26.2(5) . . . . ?
Cl1 Ru1 C5 C4 4.5(10) . . . . ?
C11 Ru1 C5 C8 55.6(8) . . . . ?
O28 Ru1 C5 C8 -31.5(8) . . . . ?
C6 Ru1 C5 C8 117.9(9) . . . . ?
C7 Ru1 C5 C8 146.3(8) . . . . ?
C2 Ru1 C5 C8 -177.3(8) . . . . ?
C4 Ru1 C5 C8 -114.2(10) . . . . ?
C3 Ru1 C5 C8 -140.4(8) . . . . ?
Cl1 Ru1 C5 C8 -109.8(8) . . . . ?
C4 C5 C6 C7 2.5(11) . . . . ?
C8 C5 C6 C7 -176.6(8) . . . . ?
Ru1 C5 C6 C7 -53.6(7) . . . . ?
C4 C5 C6 Ru1 56.1(6) . . . . ?
C8 C5 C6 Ru1 -123.0(8) . . . . ?
C11 Ru1 C6 C7 -98.3(5) . . . . ?
O28 Ru1 C6 C7 169.4(4) . . . . ?
C2 Ru1 C6 C7 28.7(5) . . . . ?
C5 Ru1 C6 C7 133.7(7) . . . . ?
C4 Ru1 C6 C7 102.1(5) . . . . ?
C3 Ru1 C6 C7 66.8(5) . . . . ?
Cl1 Ru1 C6 C7 -10.3(7) . . . . ?
C11 Ru1 C6 C5 127.9(5) . . . . ?
O28 Ru1 C6 C5 35.7(5) . . . . ?
C7 Ru1 C6 C5 -133.7(7) . . . . ?
C2 Ru1 C6 C5 -105.0(5) . . . . ?
C4 Ru1 C6 C5 -31.6(5) . . . . ?
C3 Ru1 C6 C5 -67.0(5) . . . . ?
Cl1 Ru1 C6 C5 -144.1(4) . . . . ?
C3 C2 C7 C6 -2.3(12) . . . . ?
C1 C2 C7 C6 179.0(8) . . . . ?
Ru1 C2 C7 C6 54.0(7) . . . . ?
C3 C2 C7 Ru1 -56.2(7) . . . . ?
C1 C2 C7 Ru1 125.0(8) . . . . ?
C5 C6 C7 C2 -0.3(11) . . . . ?
Ru1 C6 C7 C2 -54.5(7) . . . . ?
C5 C6 C7 Ru1 54.2(6) . . . . ?
C11 Ru1 C7 C2 -139.7(5) . . . . ?
O28 Ru1 C7 C2 109.7(7) . . . . ?
C6 Ru1 C7 C2 132.8(7) . . . . ?
C5 Ru1 C7 C2 104.4(6) . . . . ?
C4 Ru1 C7 C2 66.6(5) . . . . ?
C3 Ru1 C7 C2 30.9(5) . . . . ?
Cl1 Ru1 C7 C2 -52.5(5) . . . . ?
C11 Ru1 C7 C6 87.5(5) . . . . ?
O28 Ru1 C7 C6 -23.1(8) . . . . ?
C2 Ru1 C7 C6 -132.8(7) . . . . ?
C5 Ru1 C7 C6 -28.4(4) . . . . ?
C4 Ru1 C7 C6 -66.2(5) . . . . ?
C3 Ru1 C7 C6 -101.8(5) . . . . ?
Cl1 Ru1 C7 C6 174.7(4) . . . . ?
C6 C5 C8 C10 20.4(13) . . . . ?
C4 C5 C8 C10 -158.6(9) . . . . ?
Ru1 C5 C8 C10 -69.5(12) . . . . ?
C6 C5 C8 C9 -101.7(13) . . . . ?
C4 C5 C8 C9 79.2(13) . . . . ?
Ru1 C5 C8 C9 168.4(10) . . . . ?
O28 Ru1 C11 N12 159.8(8) . . . . ?
C6 Ru1 C11 N12 40.3(8) . . . . ?
C7 Ru1 C11 N12 2.4(8) . . . . ?
C2 Ru1 C11 N12 -26.9(10) . . . . ?
C5 Ru1 C11 N12 73.4(9) . . . . ?
C4 Ru1 C11 N12 87.7(11) . . . . ?
C3 Ru1 C11 N12 -32.0(16) . . . . ?
Cl1 Ru1 C11 N12 -111.9(8) . . . . ?
O28 Ru1 C11 N24 -22.5(7) . . . . ?
C6 Ru1 C11 N24 -142.0(7) . . . . ?
C7 Ru1 C11 N24 180.0(7) . . . . ?
C2 Ru1 C11 N24 150.7(7) . . . . ?
C5 Ru1 C11 N24 -108.9(7) . . . . ?
C4 Ru1 C11 N24 -94.7(9) . . . . ?
C3 Ru1 C11 N24 145.6(10) . . . . ?
Cl1 Ru1 C11 N24 65.7(7) . . . . ?
N24 C11 N12 C13 0.6(10) . . . . ?
Ru1 C11 N12 C13 178.6(7) . . . . ?
N24 C11 N12 C14 -177.0(8) . . . . ?
Ru1 C11 N12 C14 1.0(13) . . . . ?
C11 N12 C13 C23 0.6(12) . . . . ?
C14 N12 C13 C23 178.5(9) . . . . ?
C11 N12 C14 C15 -99.8(10) . . . . ?
C13 N12 C14 C15 82.8(10) . . . . ?
C11 N12 C14 C19 83.9(10) . . . . ?
C13 N12 C14 C19 -93.5(10) . . . . ?
C19 C14 C15 C16 -2.4(11) . . . . ?
N12 C14 C15 C16 -178.5(6) . . . . ?
C19 C14 C15 C20 176.7(8) . . . . ?
N12 C14 C15 C20 0.6(11) . . . . ?
C14 C15 C16 C17 1.9(11) . . . . ?
C20 C15 C16 C17 -177.2(8) . . . . ?
C15 C16 C17 C18 -1.3(11) . . . . ?
C15 C16 C17 C21 176.3(7) . . . . ?
C16 C17 C18 C19 1.1(11) . . . . ?
C21 C17 C18 C19 -176.6(7) . . . . ?
C15 C14 C19 C18 2.1(11) . . . . ?
N12 C14 C19 C18 178.3(6) . . . . ?
C15 C14 C19 C22 -179.2(7) . . . . ?
N12 C14 C19 C22 -3.0(11) . . . . ?
C17 C18 C19 C14 -1.4(11) . . . . ?
C17 C18 C19 C22 179.9(8) . . . . ?
N12 C13 C23 N24 -1.5(12) . . . . ?
N12 C11 N24 C23 -1.6(10) . . . . ?
Ru1 C11 N24 C23 -179.8(7) . . . . ?
N12 C11 N24 C25 175.4(9) . . . . ?
Ru1 C11 N24 C25 -2.8(13) . . . . ?
C13 C23 N24 C11 2.0(12) . . . . ?
C13 C23 N24 C25 -175.2(10) . . . . ?
C11 N24 C25 S1 53.4(12) . . . . ?
C23 N24 C25 S1 -129.9(8) . . . . ?
O26 S1 C25 N24 53.2(8) . . . . ?
O27 S1 C25 N24 176.2(6) . . . . ?
O28 S1 C25 N24 -66.7(7) . . . . ?
O26 S1 O28 Ru1 -76.7(5) . . . . ?
O27 S1 O28 Ru1 152.3(5) . . . . ?
C25 S1 O28 Ru1 39.0(5) . . . . ?
C11 Ru1 O28 S1 -1.8(5) . . . . ?
C6 Ru1 O28 S1 95.1(5) . . . . ?
C7 Ru1 O28 S1 111.1(6) . . . . ?
C2 Ru1 O28 S1 -172.6(5) . . . . ?
C5 Ru1 O28 S1 116.0(5) . . . . ?
C4 Ru1 O28 S1 153.5(5) . . . . ?
C3 Ru1 O28 S1 -178.5(5) . . . . ?
Cl1 Ru1 O28 S1 -85.0(4) . . . . ?
C61 Ru2 C52 C53 178.8(4) . . . . ?
O78 Ru2 C52 C53 -17.4(7) . . . . ?
C56 Ru2 C52 C53 100.2(5) . . . . ?
C57 Ru2 C52 C53 130.9(8) . . . . ?
C55 Ru2 C52 C53 63.1(5) . . . . ?
C54 Ru2 C52 C53 27.3(5) . . . . ?
Cl2 Ru2 C52 C53 -101.1(5) . . . . ?
C61 Ru2 C52 C57 47.9(6) . . . . ?
O78 Ru2 C52 C57 -148.3(5) . . . . ?
C56 Ru2 C52 C57 -30.7(5) . . . . ?
C55 Ru2 C52 C57 -67.8(5) . . . . ?
C54 Ru2 C52 C57 -103.6(5) . . . . ?
C53 Ru2 C52 C57 -130.9(8) . . . . ?
Cl2 Ru2 C52 C57 127.9(5) . . . . ?
C61 Ru2 C52 C51 -67.5(12) . . . . ?
O78 Ru2 C52 C51 96.3(11) . . . . ?
C56 Ru2 C52 C51 -146.1(12) . . . . ?
C57 Ru2 C52 C51 -115.4(13) . . . . ?
C55 Ru2 C52 C51 176.8(12) . . . . ?
C54 Ru2 C52 C51 141.0(12) . . . . ?
C53 Ru2 C52 C51 113.7(13) . . . . ?
Cl2 Ru2 C52 C51 12.5(11) . . . . ?
C57 C52 C53 C54 3.3(12) . . . . ?
C51 C52 C53 C54 -178.2(8) . . . . ?
Ru2 C52 C53 C54 -51.1(7) . . . . ?
C57 C52 C53 Ru2 54.4(7) . . . . ?
C51 C52 C53 Ru2 -127.0(9) . . . . ?
C61 Ru2 C53 C54 130.5(13) . . . . ?
O78 Ru2 C53 C54 -56.9(5) . . . . ?
C56 Ru2 C53 C54 65.8(5) . . . . ?
C57 Ru2 C53 C54 104.2(5) . . . . ?
C52 Ru2 C53 C54 134.8(7) . . . . ?
C55 Ru2 C53 C54 28.3(4) . . . . ?
Cl2 Ru2 C53 C54 -145.3(4) . . . . ?
C61 Ru2 C53 C52 -4.3(16) . . . . ?
O78 Ru2 C53 C52 168.4(5) . . . . ?
C56 Ru2 C53 C52 -68.9(5) . . . . ?
C57 Ru2 C53 C52 -30.6(5) . . . . ?
C55 Ru2 C53 C52 -106.4(6) . . . . ?
C54 Ru2 C53 C52 -134.8(7) . . . . ?
Cl2 Ru2 C53 C52 80.0(5) . . . . ?
C52 C53 C54 C55 -3.3(12) . . . . ?
Ru2 C53 C54 C55 -54.2(7) . . . . ?
C52 C53 C54 Ru2 50.9(7) . . . . ?
C61 Ru2 C54 C53 -161.2(5) . . . . ?
O78 Ru2 C54 C53 124.6(5) . . . . ?
C56 Ru2 C54 C53 -103.1(5) . . . . ?
C57 Ru2 C54 C53 -65.5(5) . . . . ?
C52 Ru2 C54 C53 -27.6(5) . . . . ?
C55 Ru2 C54 C53 -133.6(7) . . . . ?
Cl2 Ru2 C54 C53 43.2(5) . . . . ?
C61 Ru2 C54 C55 -27.6(8) . . . . ?
O78 Ru2 C54 C55 -101.9(5) . . . . ?
C56 Ru2 C54 C55 30.5(5) . . . . ?
C57 Ru2 C54 C55 68.1(5) . . . . ?
C52 Ru2 C54 C55 105.9(5) . . . . ?
C53 Ru2 C54 C55 133.6(7) . . . . ?
Cl2 Ru2 C54 C55 176.7(4) . . . . ?
C53 C54 C55 C56 1.5(11) . . . . ?
Ru2 C54 C55 C56 -53.4(6) . . . . ?
C53 C54 C55 C58 -178.4(8) . . . . ?
Ru2 C54 C55 C58 126.6(8) . . . . ?
C53 C54 C55 Ru2 55.0(7) . . . . ?
C61 Ru2 C55 C54 165.2(5) . . . . ?
O78 Ru2 C55 C54 75.9(5) . . . . ?
C56 Ru2 C55 C54 -130.4(7) . . . . ?
C57 Ru2 C55 C54 -101.8(5) . . . . ?
C52 Ru2 C55 C54 -63.7(5) . . . . ?
C53 Ru2 C55 C54 -28.0(5) . . . . ?
Cl2 Ru2 C55 C54 -8.2(9) . . . . ?
C61 Ru2 C55 C56 -64.4(5) . . . . ?
O78 Ru2 C55 C56 -153.8(5) . . . . ?
C57 Ru2 C55 C56 28.6(5) . . . . ?
C52 Ru2 C55 C56 66.7(5) . . . . ?
C54 Ru2 C55 C56 130.4(7) . . . . ?
C53 Ru2 C55 C56 102.4(5) . . . . ?
Cl2 Ru2 C55 C56 122.1(6) . . . . ?
C61 Ru2 C55 C58 45.5(9) . . . . ?
O78 Ru2 C55 C58 -43.9(8) . . . . ?
C56 Ru2 C55 C58 109.9(10) . . . . ?
C57 Ru2 C55 C58 138.5(9) . . . . ?
C52 Ru2 C55 C58 176.6(9) . . . . ?
C54 Ru2 C55 C58 -119.7(10) . . . . ?
C53 Ru2 C55 C58 -147.7(9) . . . . ?
Cl2 Ru2 C55 C58 -128.0(8) . . . . ?
C54 C55 C56 C57 0.2(11) . . . . ?
C58 C55 C56 C57 -179.8(7) . . . . ?
Ru2 C55 C56 C57 -54.4(7) . . . . ?
C54 C55 C56 Ru2 54.6(6) . . . . ?
C58 C55 C56 Ru2 -125.4(7) . . . . ?
C61 Ru2 C56 C55 125.1(5) . . . . ?
O78 Ru2 C56 C55 32.2(5) . . . . ?
C57 Ru2 C56 C55 -133.8(7) . . . . ?
C52 Ru2 C56 C55 -103.0(5) . . . . ?
C54 Ru2 C56 C55 -29.9(5) . . . . ?
C53 Ru2 C56 C55 -66.0(5) . . . . ?
Cl2 Ru2 C56 C55 -147.5(4) . . . . ?
C61 Ru2 C56 C57 -101.1(5) . . . . ?
O78 Ru2 C56 C57 166.0(4) . . . . ?
C52 Ru2 C56 C57 30.8(5) . . . . ?
C55 Ru2 C56 C57 133.8(7) . . . . ?
C54 Ru2 C56 C57 103.9(5) . . . . ?
C53 Ru2 C56 C57 67.8(5) . . . . ?
Cl2 Ru2 C56 C57 -13.7(7) . . . . ?
C55 C56 C57 C52 -0.2(12) . . . . ?
Ru2 C56 C57 C52 -55.2(7) . . . . ?
C55 C56 C57 Ru2 55.1(7) . . . . ?
C53 C52 C57 C56 -1.5(12) . . . . ?
C51 C52 C57 C56 180.0(8) . . . . ?
Ru2 C52 C57 C56 54.4(6) . . . . ?
C53 C52 C57 Ru2 -55.9(7) . . . . ?
C51 C52 C57 Ru2 125.6(9) . . . . ?
C61 Ru2 C57 C56 84.9(5) . . . . ?
O78 Ru2 C57 C56 -35.1(10) . . . . ?
C52 Ru2 C57 C56 -130.0(7) . . . . ?
C55 Ru2 C57 C56 -28.2(4) . . . . ?
C54 Ru2 C57 C56 -64.9(5) . . . . ?
C53 Ru2 C57 C56 -100.6(5) . . . . ?
Cl2 Ru2 C57 C56 172.4(4) . . . . ?
C61 Ru2 C57 C52 -145.2(5) . . . . ?
O78 Ru2 C57 C52 94.9(9) . . . . ?
C56 Ru2 C57 C52 130.0(7) . . . . ?
C55 Ru2 C57 C52 101.8(5) . . . . ?
C54 Ru2 C57 C52 65.1(5) . . . . ?
C53 Ru2 C57 C52 29.4(5) . . . . ?
Cl2 Ru2 C57 C52 -57.6(5) . . . . ?
C54 C55 C58 C60 -19.1(13) . . . . ?
C56 C55 C58 C60 161.0(9) . . . . ?
Ru2 C55 C58 C60 75.3(12) . . . . ?
C54 C55 C58 C59 104.4(10) . . . . ?
C56 C55 C58 C59 -75.5(10) . . . . ?
Ru2 C55 C58 C59 -161.2(7) . . . . ?
O78 Ru2 C61 N62 157.4(7) . . . . ?
C56 Ru2 C61 N62 33.2(8) . . . . ?
C57 Ru2 C61 N62 -5.1(8) . . . . ?
C52 Ru2 C61 N62 -33.2(9) . . . . ?
C55 Ru2 C61 N62 66.9(8) . . . . ?
C54 Ru2 C61 N62 84.9(9) . . . . ?
C53 Ru2 C61 N62 -29.8(18) . . . . ?
Cl2 Ru2 C61 N62 -115.3(7) . . . . ?
O78 Ru2 C61 N74 -21.5(6) . . . . ?
C56 Ru2 C61 N74 -145.6(6) . . . . ?
C57 Ru2 C61 N74 176.1(6) . . . . ?
C52 Ru2 C61 N74 148.0(6) . . . . ?
C55 Ru2 C61 N74 -111.9(6) . . . . ?
C54 Ru2 C61 N74 -94.0(8) . . . . ?
C53 Ru2 C61 N74 151.4(12) . . . . ?
Cl2 Ru2 C61 N74 65.9(6) . . . . ?
N74 C61 N62 C63 1.7(9) . . . . ?
Ru2 C61 N62 C63 -177.3(6) . . . . ?
N74 C61 N62 C64 -172.5(7) . . . . ?
Ru2 C61 N62 C64 8.5(12) . . . . ?
C61 N62 C63 C73 -1.3(10) . . . . ?
C64 N62 C63 C73 173.2(7) . . . . ?
C61 N62 C64 C69 79.0(10) . . . . ?
C63 N62 C64 C69 -94.7(9) . . . . ?
C61 N62 C64 C65 -106.1(8) . . . . ?
C63 N62 C64 C65 80.2(9) . . . . ?
C69 C64 C65 C66 -4.0(11) . . . . ?
N62 C64 C65 C66 -178.7(7) . . . . ?
C69 C64 C65 C70 174.6(8) . . . . ?
N62 C64 C65 C70 0.0(11) . . . . ?
C64 C65 C66 C67 1.1(12) . . . . ?
C70 C65 C66 C67 -177.6(8) . . . . ?
C65 C66 C67 C68 1.4(13) . . . . ?
C65 C66 C67 C71 178.8(8) . . . . ?
C66 C67 C68 C69 -1.3(12) . . . . ?
C71 C67 C68 C69 -178.7(8) . . . . ?
C65 C64 C69 C68 4.2(12) . . . . ?
N62 C64 C69 C68 178.9(7) . . . . ?
C65 C64 C69 C72 -176.8(8) . . . . ?
N62 C64 C69 C72 -2.1(11) . . . . ?
C67 C68 C69 C64 -1.4(12) . . . . ?
C67 C68 C69 C72 179.6(8) . . . . ?
N62 C63 C73 N74 0.4(10) . . . . ?
N62 C61 N74 C73 -1.5(8) . . . . ?
Ru2 C61 N74 C73 177.7(6) . . . . ?
N62 C61 N74 C75 174.2(7) . . . . ?
Ru2 C61 N74 C75 -6.7(10) . . . . ?
C63 C73 N74 C61 0.7(10) . . . . ?
C63 C73 N74 C75 -175.2(7) . . . . ?
C61 N74 C75 S2 55.5(9) . . . . ?
C73 N74 C75 S2 -129.3(7) . . . . ?
O77 S2 C75 N74 179.8(5) . . . . ?
O76 S2 C75 N74 56.4(6) . . . . ?
O78 S2 C75 N74 -63.4(6) . . . . ?
O77 S2 O78 Ru2 146.4(4) . . . . ?
O76 S2 O78 Ru2 -83.4(4) . . . . ?
C75 S2 O78 Ru2 32.7(4) . . . . ?
C61 Ru2 O78 S2 2.7(4) . . . . ?
C56 Ru2 O78 S2 99.1(4) . . . . ?
C57 Ru2 O78 S2 124.6(7) . . . . ?
C52 Ru2 O78 S2 -165.2(4) . . . . ?
C55 Ru2 O78 S2 118.2(4) . . . . ?
C54 Ru2 O78 S2 154.1(4) . . . . ?
C53 Ru2 O78 S2 -175.7(4) . . . . ?
Cl2 Ru2 O78 S2 -81.0(4) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR CEFAR46                                                #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_CFAR59
_database_code_depnum_ccdc_archive 'CCDC 1414618'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

_audit_creation_date             2014-04-25T14:12:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H30 Cl Ir N2 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C25 H34 Cl5 Ir N2 O3 S'
_chemical_formula_weight         812.08
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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'
'-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                   34.3418(14)
_cell_length_b                   8.5744(3)
_cell_length_c                   26.5125(9)
_cell_angle_alpha                90
_cell_angle_beta                 128.4200(10)
_cell_angle_gamma                90
_cell_volume                     6116.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.51
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_T_max  0.308


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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.047
_diffrn_reflns_number            26323
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6993
_reflns_number_gt                6054
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 2012),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   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     
'calc w=1/[σ²(Fo²)+(0.0163P)²+23.1238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6993
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.136

# End of res 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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.150089(5) 0.221476(16) 0.717224(6) 0.01196(5) Uani 1 1 d . . .
Cl1 Cl 0.17962(4) 0.01165(12) 0.79116(5) 0.0258(2) Uani 1 1 d . . .
S1 S 0.08476(3) 0.01590(11) 0.58190(4) 0.01611(19) Uani 1 1 d . . .
O1 O 0.13086(10) 0.0285(3) 0.64905(12) 0.0202(6) Uani 1 1 d . . .
O2 O 0.09260(11) 0.0504(3) 0.53552(13) 0.0285(7) Uani 1 1 d . . .
O3 O 0.05898(10) -0.1281(3) 0.57094(13) 0.0266(7) Uani 1 1 d . . .
C1 C 0.16225(14) 0.4055(5) 0.67197(18) 0.0202(8) Uani 1 1 d . . .
C2 C 0.20730(15) 0.3146(5) 0.7121(2) 0.0240(9) Uani 1 1 d . . .
C3 C 0.22492(14) 0.3274(5) 0.7759(2) 0.0246(9) Uani 1 1 d . . .
C4 C 0.18946(15) 0.4184(5) 0.77660(18) 0.0217(9) Uani 1 1 d . . .
C5 C 0.15253(14) 0.4748(4) 0.71165(18) 0.0191(8) Uani 1 1 d . . .
C6 C 0.13517(19) 0.4395(6) 0.6016(2) 0.0398(13) Uani 1 1 d . . .
H6A H 0.1029 0.4868 0.5832 0.06 Uiso 1 1 calc R . .
H6B H 0.1301 0.3421 0.5789 0.06 Uiso 1 1 calc R . .
H6C H 0.1549 0.5117 0.597 0.06 Uiso 1 1 calc R . .
C7 C 0.2302(2) 0.2254(6) 0.6880(3) 0.0444(14) Uani 1 1 d . . .
H7A H 0.2498 0.2964 0.6828 0.067 Uiso 1 1 calc R . .
H7B H 0.2039 0.1777 0.6464 0.067 Uiso 1 1 calc R . .
H7C H 0.2518 0.1436 0.719 0.067 Uiso 1 1 calc R . .
C8 C 0.27230(17) 0.2566(6) 0.8338(3) 0.0487(16) Uani 1 1 d . . .
H8A H 0.2797 0.1609 0.821 0.073 Uiso 1 1 calc R . .
H8B H 0.2684 0.2318 0.8665 0.073 Uiso 1 1 calc R . .
H8C H 0.2996 0.331 0.8515 0.073 Uiso 1 1 calc R . .
C9 C 0.19679(19) 0.4685(6) 0.8357(2) 0.0383(12) Uani 1 1 d . . .
H9A H 0.2243 0.5432 0.8595 0.058 Uiso 1 1 calc R . .
H9B H 0.2046 0.3773 0.8628 0.058 Uiso 1 1 calc R . .
H9C H 0.1663 0.5179 0.8236 0.058 Uiso 1 1 calc R . .
C10 C 0.11488(16) 0.5985(5) 0.6915(2) 0.0326(11) Uani 1 1 d . . .
H10A H 0.125 0.6955 0.6831 0.049 Uiso 1 1 calc R . .
H10B H 0.1124 0.6158 0.726 0.049 Uiso 1 1 calc R . .
H10C H 0.0825 0.5654 0.6523 0.049 Uiso 1 1 calc R . .
C11 C 0.07929(13) 0.1835(4) 0.68690(17) 0.0138(7) Uani 1 1 d . . .
N12 N 0.04047(11) 0.1608(4) 0.62316(14) 0.0155(6) Uani 1 1 d . . .
C13 C 0.04580(14) 0.1707(4) 0.57337(17) 0.0163(8) Uani 1 1 d . . .
H13A H 0.0606 0.2726 0.5761 0.02 Uiso 1 1 calc R . .
H13B H 0.0127 0.1636 0.5306 0.02 Uiso 1 1 calc R . .
C14 C -0.00253(14) 0.1201(5) 0.61336(19) 0.0200(8) Uani 1 1 d . . .
H14 H -0.0338 0.0974 0.5733 0.024 Uiso 1 1 calc R . .
C15 C 0.00832(14) 0.1187(5) 0.67155(18) 0.0194(8) Uani 1 1 d . . .
H15 H -0.0139 0.0963 0.6805 0.023 Uiso 1 1 calc R . .
N16 N 0.05847(11) 0.1566(4) 0.71611(14) 0.0151(6) Uani 1 1 d . . .
C17 C 0.08183(13) 0.1660(5) 0.78388(17) 0.0155(7) Uani 1 1 d . . .
C18 C 0.08352(15) 0.3123(5) 0.80892(19) 0.0208(9) Uani 1 1 d . . .
C19 C 0.10452(16) 0.3206(5) 0.8735(2) 0.0267(10) Uani 1 1 d . . .
H19 H 0.1069 0.4193 0.8915 0.032 Uiso 1 1 calc R . .
C20 C 0.12227(16) 0.1898(5) 0.9128(2) 0.0267(10) Uani 1 1 d . . .
C21 C 0.11792(15) 0.0469(5) 0.88529(19) 0.0250(9) Uani 1 1 d . . .
H21 H 0.1296 -0.0438 0.9115 0.03 Uiso 1 1 calc R . .
C22 C 0.09698(14) 0.0309(5) 0.82016(19) 0.0193(8) Uani 1 1 d . . .
C23 C 0.06060(19) 0.4542(5) 0.7660(2) 0.0348(11) Uani 1 1 d . . .
H23A H 0.0625 0.5429 0.7908 0.052 Uiso 1 1 calc R . .
H23B H 0.0257 0.4327 0.7299 0.052 Uiso 1 1 calc R . .
H23C H 0.0787 0.479 0.7495 0.052 Uiso 1 1 calc R . .
C24 C 0.1450(2) 0.2025(7) 0.9827(2) 0.0463(14) Uani 1 1 d . . .
H24A H 0.1813 0.2075 1.0089 0.069 Uiso 1 1 calc R . .
H24B H 0.1357 0.111 0.9953 0.069 Uiso 1 1 calc R . .
H24C H 0.1328 0.2971 0.9895 0.069 Uiso 1 1 calc R . .
C25 C 0.08963(17) -0.1279(5) 0.7916(2) 0.0288(10) Uani 1 1 d . . .
H25A H 0.0557 -0.1636 0.771 0.043 Uiso 1 1 calc R . .
H25B H 0.1134 -0.2012 0.8256 0.043 Uiso 1 1 calc R . .
H25C H 0.0951 -0.1225 0.7594 0.043 Uiso 1 1 calc R . .
C51 C -0.02233(19) 0.7069(5) 0.5827(2) 0.0339(11) Uani 1 1 d . . .
H51A H 0.011 0.7544 0.6056 0.041 Uiso 1 1 calc R . .
H51B H -0.0461 0.7692 0.5434 0.041 Uiso 1 1 calc R . .
Cl2 Cl -0.03975(6) 0.71318(17) 0.63224(7) 0.0517(4) Uani 1 1 d . . .
Cl3 Cl -0.02095(5) 0.51484(16) 0.56058(7) 0.0577(4) Uani 1 1 d . . .
C71 C -0.2446(3) 0.6067(9) 0.4506(3) 0.083(2) Uani 1 1 d . . .
H71A H -0.2691 0.6878 0.4402 0.1 Uiso 1 1 calc R . .
H71B H -0.256 0.5569 0.4098 0.1 Uiso 1 1 calc R . .
Cl4 Cl -0.24175(8) 0.4680(3) 0.50016(11) 0.1071(8) Uani 1 1 d . . .
Cl5 Cl -0.18695(10) 0.6940(3) 0.48690(13) 0.1110(8) 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
Ir1 C11 2.058(4) . ?
Ir1 C4 2.124(4) . ?
Ir1 C1 2.174(4) . ?
Ir1 C5 2.183(4) . ?
Ir1 C2 2.202(4) . ?
Ir1 C3 2.209(4) . ?
Ir1 O1 2.226(3) . ?
Ir1 Cl1 2.3742(10) . ?
S1 O3 1.440(3) . ?
S1 O2 1.444(3) . ?
S1 O1 1.478(3) . ?
S1 C13 1.796(4) . ?
C1 C5 1.417(6) . ?
C1 C2 1.444(6) . ?
C1 C6 1.507(6) . ?
C2 C3 1.403(6) . ?
C2 C7 1.495(6) . ?
C3 C4 1.456(6) . ?
C3 C8 1.506(6) . ?
C4 C5 1.447(5) . ?
C4 C9 1.487(6) . ?
C5 C10 1.491(5) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N16 1.361(5) . ?
C11 N12 1.368(4) . ?
N12 C14 1.376(5) . ?
N12 C13 1.443(5) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.343(5) . ?
C14 H14 0.95 . ?
C15 N16 1.392(5) . ?
C15 H15 0.95 . ?
N16 C17 1.445(5) . ?
C17 C22 1.384(5) . ?
C17 C18 1.403(5) . ?
C18 C19 1.386(6) . ?
C18 C23 1.511(6) . ?
C19 C20 1.388(6) . ?
C19 H19 0.95 . ?
C20 C21 1.385(6) . ?
C20 C24 1.504(6) . ?
C21 C22 1.405(6) . ?
C21 H21 0.95 . ?
C22 C25 1.501(6) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C51 Cl2 1.751(5) . ?
C51 Cl3 1.758(5) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C71 Cl4 1.730(7) . ?
C71 Cl5 1.743(8) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?


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 Ir1 C4 117.96(15) . . ?
C11 Ir1 C1 119.01(14) . . ?
C4 Ir1 C1 65.17(15) . . ?
C11 Ir1 C5 102.53(14) . . ?
C4 Ir1 C5 39.24(14) . . ?
C1 Ir1 C5 37.97(15) . . ?
C11 Ir1 C2 156.39(15) . . ?
C4 Ir1 C2 64.92(16) . . ?
C1 Ir1 C2 38.54(15) . . ?
C5 Ir1 C2 64.00(15) . . ?
C11 Ir1 C3 156.22(16) . . ?
C4 Ir1 C3 39.20(16) . . ?
C1 Ir1 C3 63.39(15) . . ?
C5 Ir1 C3 64.01(14) . . ?
C2 Ir1 C3 37.10(16) . . ?
C11 Ir1 O1 83.27(12) . . ?
C4 Ir1 O1 157.44(14) . . ?
C1 Ir1 O1 98.80(13) . . ?
C5 Ir1 O1 133.56(13) . . ?
C2 Ir1 O1 92.59(13) . . ?
C3 Ir1 O1 120.38(14) . . ?
C11 Ir1 Cl1 89.85(10) . . ?
C4 Ir1 Cl1 103.99(11) . . ?
C1 Ir1 Cl1 151.12(11) . . ?
C5 Ir1 Cl1 142.70(10) . . ?
C2 Ir1 Cl1 112.71(11) . . ?
C3 Ir1 Cl1 90.96(11) . . ?
O1 Ir1 Cl1 82.31(8) . . ?
O3 S1 O2 114.87(18) . . ?
O3 S1 O1 111.72(16) . . ?
O2 S1 O1 112.57(18) . . ?
O3 S1 C13 106.97(18) . . ?
O2 S1 C13 105.06(17) . . ?
O1 S1 C13 104.72(16) . . ?
S1 O1 Ir1 125.99(15) . . ?
C5 C1 C2 108.6(3) . . ?
C5 C1 C6 126.0(4) . . ?
C2 C1 C6 124.8(4) . . ?
C5 C1 Ir1 71.4(2) . . ?
C2 C1 Ir1 71.8(2) . . ?
C6 C1 Ir1 129.8(3) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 C7 127.4(4) . . ?
C1 C2 C7 124.6(4) . . ?
C3 C2 Ir1 71.7(2) . . ?
C1 C2 Ir1 69.7(2) . . ?
C7 C2 Ir1 124.6(3) . . ?
C2 C3 C4 108.6(3) . . ?
C2 C3 C8 125.5(4) . . ?
C4 C3 C8 125.9(4) . . ?
C2 C3 Ir1 71.2(2) . . ?
C4 C3 Ir1 67.2(2) . . ?
C8 C3 Ir1 126.8(3) . . ?
C5 C4 C3 106.6(3) . . ?
C5 C4 C9 127.3(4) . . ?
C3 C4 C9 124.9(4) . . ?
C5 C4 Ir1 72.6(2) . . ?
C3 C4 Ir1 73.6(2) . . ?
C9 C4 Ir1 128.6(3) . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 C10 125.8(4) . . ?
C4 C5 C10 126.0(4) . . ?
C1 C5 Ir1 70.7(2) . . ?
C4 C5 Ir1 68.2(2) . . ?
C10 C5 Ir1 132.1(3) . . ?
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 . . ?
N16 C11 N12 103.0(3) . . ?
N16 C11 Ir1 135.7(3) . . ?
N12 C11 Ir1 120.9(3) . . ?
C11 N12 C14 112.2(3) . . ?
C11 N12 C13 122.8(3) . . ?
C14 N12 C13 125.0(3) . . ?
N12 C13 S1 110.4(2) . . ?
N12 C13 H13A 109.6 . . ?
S1 C13 H13A 109.6 . . ?
N12 C13 H13B 109.6 . . ?
S1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 N12 106.6(3) . . ?
C15 C14 H14 126.7 . . ?
N12 C14 H14 126.7 . . ?
C14 C15 N16 106.7(3) . . ?
C14 C15 H15 126.7 . . ?
N16 C15 H15 126.7 . . ?
C11 N16 C15 111.5(3) . . ?
C11 N16 C17 128.0(3) . . ?
C15 N16 C17 120.4(3) . . ?
C22 C17 C18 122.1(4) . . ?
C22 C17 N16 119.7(3) . . ?
C18 C17 N16 117.8(3) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C23 121.1(4) . . ?
C17 C18 C23 121.0(4) . . ?
C18 C19 C20 122.2(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 117.8(4) . . ?
C21 C20 C24 121.1(4) . . ?
C19 C20 C24 121.1(4) . . ?
C20 C21 C22 122.6(4) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C17 C22 C21 117.2(4) . . ?
C17 C22 C25 122.4(4) . . ?
C21 C22 C25 120.4(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl2 C51 Cl3 111.8(3) . . ?
Cl2 C51 H51A 109.3 . . ?
Cl3 C51 H51A 109.3 . . ?
Cl2 C51 H51B 109.3 . . ?
Cl3 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
Cl4 C71 Cl5 111.5(4) . . ?
Cl4 C71 H71A 109.3 . . ?
Cl5 C71 H71A 109.3 . . ?
Cl4 C71 H71B 109.3 . . ?
Cl5 C71 H71B 109.3 . . ?
H71A C71 H71B 108 . . ?


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
O3 S1 O1 Ir1 -123.9(2) . . . . ?
O2 S1 O1 Ir1 105.2(2) . . . . ?
C13 S1 O1 Ir1 -8.4(2) . . . . ?
C11 Ir1 O1 S1 48.3(2) . . . . ?
C4 Ir1 O1 S1 -112.8(3) . . . . ?
C1 Ir1 O1 S1 -70.1(2) . . . . ?
C5 Ir1 O1 S1 -52.6(3) . . . . ?
C2 Ir1 O1 S1 -108.4(2) . . . . ?
C3 Ir1 O1 S1 -134.4(2) . . . . ?
Cl1 Ir1 O1 S1 139.1(2) . . . . ?
C11 Ir1 C1 C5 72.1(2) . . . . ?
C4 Ir1 C1 C5 -37.4(2) . . . . ?
C2 Ir1 C1 C5 -117.7(3) . . . . ?
C3 Ir1 C1 C5 -81.1(2) . . . . ?
O1 Ir1 C1 C5 159.2(2) . . . . ?
Cl1 Ir1 C1 C5 -110.7(3) . . . . ?
C11 Ir1 C1 C2 -170.2(2) . . . . ?
C4 Ir1 C1 C2 80.3(2) . . . . ?
C5 Ir1 C1 C2 117.7(3) . . . . ?
C3 Ir1 C1 C2 36.6(2) . . . . ?
O1 Ir1 C1 C2 -83.1(2) . . . . ?
Cl1 Ir1 C1 C2 7.0(4) . . . . ?
C11 Ir1 C1 C6 -49.7(5) . . . . ?
C4 Ir1 C1 C6 -159.2(5) . . . . ?
C5 Ir1 C1 C6 -121.8(5) . . . . ?
C2 Ir1 C1 C6 120.5(5) . . . . ?
C3 Ir1 C1 C6 157.1(5) . . . . ?
O1 Ir1 C1 C6 37.4(4) . . . . ?
Cl1 Ir1 C1 C6 127.5(4) . . . . ?
C5 C1 C2 C3 0.4(4) . . . . ?
C6 C1 C2 C3 171.8(4) . . . . ?
Ir1 C1 C2 C3 -61.9(3) . . . . ?
C5 C1 C2 C7 -179.1(4) . . . . ?
C6 C1 C2 C7 -7.7(6) . . . . ?
Ir1 C1 C2 C7 118.6(4) . . . . ?
C5 C1 C2 Ir1 62.2(3) . . . . ?
C6 C1 C2 Ir1 -126.3(4) . . . . ?
C11 Ir1 C2 C3 139.7(3) . . . . ?
C4 Ir1 C2 C3 36.9(2) . . . . ?
C1 Ir1 C2 C3 117.9(3) . . . . ?
C5 Ir1 C2 C3 80.6(3) . . . . ?
O1 Ir1 C2 C3 -141.2(2) . . . . ?
Cl1 Ir1 C2 C3 -58.5(2) . . . . ?
C11 Ir1 C2 C1 21.8(5) . . . . ?
C4 Ir1 C2 C1 -81.0(2) . . . . ?
C5 Ir1 C2 C1 -37.3(2) . . . . ?
C3 Ir1 C2 C1 -117.9(3) . . . . ?
O1 Ir1 C2 C1 100.9(2) . . . . ?
Cl1 Ir1 C2 C1 -176.36(19) . . . . ?
C11 Ir1 C2 C7 -96.9(5) . . . . ?
C4 Ir1 C2 C7 160.3(5) . . . . ?
C1 Ir1 C2 C7 -118.7(5) . . . . ?
C5 Ir1 C2 C7 -156.0(5) . . . . ?
C3 Ir1 C2 C7 123.4(5) . . . . ?
O1 Ir1 C2 C7 -17.8(4) . . . . ?
Cl1 Ir1 C2 C7 64.9(4) . . . . ?
C1 C2 C3 C4 3.7(5) . . . . ?
C7 C2 C3 C4 -176.8(4) . . . . ?
Ir1 C2 C3 C4 -56.9(3) . . . . ?
C1 C2 C3 C8 -177.1(4) . . . . ?
C7 C2 C3 C8 2.4(7) . . . . ?
Ir1 C2 C3 C8 122.3(4) . . . . ?
C1 C2 C3 Ir1 60.6(3) . . . . ?
C7 C2 C3 Ir1 -120.0(4) . . . . ?
C11 Ir1 C3 C2 -140.0(4) . . . . ?
C4 Ir1 C3 C2 -120.6(3) . . . . ?
C1 Ir1 C3 C2 -38.0(2) . . . . ?
C5 Ir1 C3 C2 -80.6(3) . . . . ?
O1 Ir1 C3 C2 46.5(3) . . . . ?
Cl1 Ir1 C3 C2 128.2(2) . . . . ?
C11 Ir1 C3 C4 -19.4(5) . . . . ?
C1 Ir1 C3 C4 82.6(3) . . . . ?
C5 Ir1 C3 C4 40.0(2) . . . . ?
C2 Ir1 C3 C4 120.6(3) . . . . ?
O1 Ir1 C3 C4 167.1(2) . . . . ?
Cl1 Ir1 C3 C4 -111.2(2) . . . . ?
C11 Ir1 C3 C8 99.3(5) . . . . ?
C4 Ir1 C3 C8 118.7(6) . . . . ?
C1 Ir1 C3 C8 -158.7(5) . . . . ?
C5 Ir1 C3 C8 158.7(5) . . . . ?
C2 Ir1 C3 C8 -120.7(6) . . . . ?
O1 Ir1 C3 C8 -74.2(5) . . . . ?
Cl1 Ir1 C3 C8 7.5(5) . . . . ?
C2 C3 C4 C5 -6.3(4) . . . . ?
C8 C3 C4 C5 174.5(4) . . . . ?
Ir1 C3 C4 C5 -65.5(3) . . . . ?
C2 C3 C4 C9 -174.8(4) . . . . ?
C8 C3 C4 C9 6.0(7) . . . . ?
Ir1 C3 C4 C9 125.9(4) . . . . ?
C2 C3 C4 Ir1 59.3(3) . . . . ?
C8 C3 C4 Ir1 -119.9(4) . . . . ?
C11 Ir1 C4 C5 -74.8(3) . . . . ?
C1 Ir1 C4 C5 36.2(2) . . . . ?
C2 Ir1 C4 C5 78.9(2) . . . . ?
C3 Ir1 C4 C5 113.9(3) . . . . ?
O1 Ir1 C4 C5 83.8(4) . . . . ?
Cl1 Ir1 C4 C5 -172.2(2) . . . . ?
C11 Ir1 C4 C3 171.3(2) . . . . ?
C1 Ir1 C4 C3 -77.7(3) . . . . ?
C5 Ir1 C4 C3 -113.9(3) . . . . ?
C2 Ir1 C4 C3 -35.0(2) . . . . ?
O1 Ir1 C4 C3 -30.1(5) . . . . ?
Cl1 Ir1 C4 C3 73.8(2) . . . . ?
C11 Ir1 C4 C9 49.4(4) . . . . ?
C1 Ir1 C4 C9 160.5(5) . . . . ?
C5 Ir1 C4 C9 124.2(5) . . . . ?
C2 Ir1 C4 C9 -156.8(5) . . . . ?
C3 Ir1 C4 C9 -121.9(5) . . . . ?
O1 Ir1 C4 C9 -151.9(4) . . . . ?
Cl1 Ir1 C4 C9 -48.0(4) . . . . ?
C2 C1 C5 C4 -4.3(4) . . . . ?
C6 C1 C5 C4 -175.6(4) . . . . ?
Ir1 C1 C5 C4 58.2(3) . . . . ?
C2 C1 C5 C10 168.9(4) . . . . ?
C6 C1 C5 C10 -2.4(6) . . . . ?
Ir1 C1 C5 C10 -128.6(4) . . . . ?
C2 C1 C5 Ir1 -62.5(3) . . . . ?
C6 C1 C5 Ir1 126.2(4) . . . . ?
C3 C4 C5 C1 6.4(4) . . . . ?
C9 C4 C5 C1 174.6(4) . . . . ?
Ir1 C4 C5 C1 -59.8(3) . . . . ?
C3 C4 C5 C10 -166.7(4) . . . . ?
C9 C4 C5 C10 1.4(7) . . . . ?
Ir1 C4 C5 C10 127.0(4) . . . . ?
C3 C4 C5 Ir1 66.2(3) . . . . ?
C9 C4 C5 Ir1 -125.6(4) . . . . ?
C11 Ir1 C5 C1 -121.5(2) . . . . ?
C4 Ir1 C5 C1 119.3(3) . . . . ?
C2 Ir1 C5 C1 37.9(2) . . . . ?
C3 Ir1 C5 C1 79.3(2) . . . . ?
O1 Ir1 C5 C1 -28.9(3) . . . . ?
Cl1 Ir1 C5 C1 131.8(2) . . . . ?
C11 Ir1 C5 C4 119.2(2) . . . . ?
C1 Ir1 C5 C4 -119.3(3) . . . . ?
C2 Ir1 C5 C4 -81.5(3) . . . . ?
C3 Ir1 C5 C4 -40.0(2) . . . . ?
O1 Ir1 C5 C4 -148.2(2) . . . . ?
Cl1 Ir1 C5 C4 12.5(3) . . . . ?
C11 Ir1 C5 C10 -0.3(4) . . . . ?
C4 Ir1 C5 C10 -119.4(5) . . . . ?
C1 Ir1 C5 C10 121.2(5) . . . . ?
C2 Ir1 C5 C10 159.1(5) . . . . ?
C3 Ir1 C5 C10 -159.4(5) . . . . ?
O1 Ir1 C5 C10 92.3(4) . . . . ?
Cl1 Ir1 C5 C10 -107.0(4) . . . . ?
C4 Ir1 C11 N16 -60.4(4) . . . . ?
C1 Ir1 C11 N16 -136.0(4) . . . . ?
C5 Ir1 C11 N16 -99.1(4) . . . . ?
C2 Ir1 C11 N16 -151.3(4) . . . . ?
C3 Ir1 C11 N16 -46.6(6) . . . . ?
O1 Ir1 C11 N16 127.7(4) . . . . ?
Cl1 Ir1 C11 N16 45.4(4) . . . . ?
C4 Ir1 C11 N12 128.4(3) . . . . ?
C1 Ir1 C11 N12 52.8(3) . . . . ?
C5 Ir1 C11 N12 89.7(3) . . . . ?
C2 Ir1 C11 N12 37.5(5) . . . . ?
C3 Ir1 C11 N12 142.2(3) . . . . ?
O1 Ir1 C11 N12 -43.5(3) . . . . ?
Cl1 Ir1 C11 N12 -125.8(3) . . . . ?
N16 C11 N12 C14 -0.5(4) . . . . ?
Ir1 C11 N12 C14 173.2(3) . . . . ?
N16 C11 N12 C13 -177.3(3) . . . . ?
Ir1 C11 N12 C13 -3.6(5) . . . . ?
C11 N12 C13 S1 66.2(4) . . . . ?
C14 N12 C13 S1 -110.1(4) . . . . ?
O3 S1 C13 N12 65.0(3) . . . . ?
O2 S1 C13 N12 -172.5(3) . . . . ?
O1 S1 C13 N12 -53.7(3) . . . . ?
C11 N12 C14 C15 1.0(4) . . . . ?
C13 N12 C14 C15 177.7(3) . . . . ?
N12 C14 C15 N16 -1.0(4) . . . . ?
N12 C11 N16 C15 -0.1(4) . . . . ?
Ir1 C11 N16 C15 -172.3(3) . . . . ?
N12 C11 N16 C17 -178.9(3) . . . . ?
Ir1 C11 N16 C17 8.8(6) . . . . ?
C14 C15 N16 C11 0.7(4) . . . . ?
C14 C15 N16 C17 179.6(3) . . . . ?
C11 N16 C17 C22 -100.8(5) . . . . ?
C15 N16 C17 C22 80.5(5) . . . . ?
C11 N16 C17 C18 85.8(5) . . . . ?
C15 N16 C17 C18 -93.0(4) . . . . ?
C22 C17 C18 C19 4.8(6) . . . . ?
N16 C17 C18 C19 178.0(3) . . . . ?
C22 C17 C18 C23 -171.9(4) . . . . ?
N16 C17 C18 C23 1.4(6) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C23 C18 C19 C20 174.8(4) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C18 C19 C20 C24 179.8(4) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C24 C20 C21 C22 -179.9(4) . . . . ?
C18 C17 C22 C21 -4.8(6) . . . . ?
N16 C17 C22 C21 -177.9(3) . . . . ?
C18 C17 C22 C25 172.5(4) . . . . ?
N16 C17 C22 C25 -0.6(6) . . . . ?
C20 C21 C22 C17 1.9(6) . . . . ?
C20 C21 C22 C25 -175.4(4) . . . . ?


#----------------------------------------------------------------------------#
# END OF CIF FILE FOR CFAR59                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# 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_CFFH35
_database_code_depnum_ccdc_archive 'CCDC 1414725'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H16 N2 O3 S'
_chemical_formula_sum            'C13 H16 N2 O3 S'
_chemical_formula_weight         280.34
_chemical_compound_source        'synthesis as described'

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


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
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                   7.6934(3)
_cell_length_b                   21.5785(7)
_cell_length_c                   7.8789(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7510(10)
_cell_angle_gamma                90
_cell_volume                     1303.50(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7241
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.71
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             592
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.970

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

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0346
_diffrn_reflns_av_uneti/neti     0.0254
_diffrn_reflns_number            19507
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             2981
_reflns_number_gt                2479
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2014)'

#----------------------------------------------------------------------------#
#                   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)+(0.0404P)²+0.6384P] 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         2981
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.048

# End of res 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'
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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75845(5) 0.04198(2) 1.11853(5) 0.02013(12) Uani 1 1 d . . .
O1 O 0.91301(14) 0.08035(5) 1.13754(15) 0.0296(3) Uani 1 1 d . . .
O2 O 0.76857(16) -0.01362(5) 1.22243(15) 0.0319(3) Uani 1 1 d . . .
O3 O 0.59780(14) 0.07651(5) 1.12703(15) 0.0264(3) Uani 1 1 d . . .
C4 C 0.7468(2) 0.00970(7) 0.90751(19) 0.0211(3) Uani 1 1 d . . .
H4A H 0.8540 -0.0146 0.8943 0.025 Uiso 1 1 calc R U .
H4B H 0.6464 -0.0190 0.8935 0.025 Uiso 1 1 calc R U .
N5 N 0.72819(16) 0.05660(6) 0.77370(16) 0.0206(3) Uani 1 1 d . . .
C6 C 0.8467(2) 0.06897(8) 0.6561(2) 0.0256(3) Uani 1 1 d . . .
H6 H 0.9566 0.0495 0.6490 0.031 Uiso 1 1 calc R U .
C7 C 0.7771(2) 0.11391(8) 0.5532(2) 0.0263(4) Uani 1 1 d . . .
H7 H 0.8285 0.1319 0.4593 0.032 Uiso 1 1 calc R U .
N8 N 0.61690(16) 0.12907(6) 0.60952(16) 0.0209(3) Uani 1 1 d . . .
C9 C 0.5900(2) 0.09323(7) 0.7424(2) 0.0225(3) Uani 1 1 d . . .
H9 H 0.4892 0.0937 0.8045 0.027 Uiso 1 1 calc R U .
C10 C 0.49892(19) 0.17805(7) 0.54670(19) 0.0206(3) Uani 1 1 d . . .
C11 C 0.5486(2) 0.23930(7) 0.5797(2) 0.0234(3) Uani 1 1 d . . .
C12 C 0.4302(2) 0.28532(7) 0.5257(2) 0.0260(3) Uani 1 1 d . . .
H12 H 0.4603 0.3275 0.5471 0.031 Uiso 1 1 calc R U .
C13 C 0.2691(2) 0.27145(8) 0.4411(2) 0.0254(3) Uani 1 1 d . . .
C14 C 0.2275(2) 0.20965(7) 0.4080(2) 0.0242(3) Uani 1 1 d . . .
H14 H 0.1186 0.2000 0.3481 0.029 Uiso 1 1 calc R U .
C15 C 0.3398(2) 0.16172(7) 0.45967(19) 0.0216(3) Uani 1 1 d . . .
C16 C 0.7217(2) 0.25609(8) 0.6712(2) 0.0297(4) Uani 1 1 d . . .
H16A H 0.7261 0.3009 0.6915 0.045 Uiso 1 1 calc R U .
H16B H 0.8158 0.2441 0.6013 0.045 Uiso 1 1 calc R U .
H16C H 0.7357 0.2342 0.7804 0.045 Uiso 1 1 calc R U .
C17 C 0.1435(2) 0.32257(8) 0.3852(3) 0.0358(4) Uani 1 1 d . . .
H17A H 0.0469 0.3230 0.4588 0.054 Uiso 1 1 calc R U .
H17B H 0.0976 0.3154 0.2670 0.054 Uiso 1 1 calc R U .
H17C H 0.2042 0.3625 0.3933 0.054 Uiso 1 1 calc R U .
C18 C 0.2923(2) 0.09509(7) 0.4230(2) 0.0270(4) Uani 1 1 d . . .
H18A H 0.2693 0.0742 0.5292 0.041 Uiso 1 1 calc R U .
H18B H 0.3889 0.0744 0.3725 0.041 Uiso 1 1 calc R U .
H18C H 0.1876 0.0933 0.3432 0.041 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
S1 O1 1.4465(12) . ?
S1 O3 1.4496(11) . ?
S1 O2 1.4509(12) . ?
S1 C4 1.7980(15) . ?
C4 N5 1.4600(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C9 1.3313(19) . ?
N5 C6 1.379(2) . ?
C6 C7 1.346(2) . ?
C6 H6 0.9500 . ?
C7 N8 1.383(2) . ?
C7 H7 0.9500 . ?
N8 C9 1.332(2) . ?
N8 C10 1.4531(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 C15 1.398(2) . ?
C11 C12 1.391(2) . ?
C11 C16 1.504(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 C17 1.508(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C18 1.506(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O1 S1 O3 113.43(7) . . ?
O1 S1 O2 114.19(7) . . ?
O3 S1 O2 113.90(7) . . ?
O1 S1 C4 107.16(7) . . ?
O3 S1 C4 105.34(7) . . ?
O2 S1 C4 101.40(7) . . ?
N5 C4 S1 113.17(10) . . ?
N5 C4 H4A 108.9 . . ?
S1 C4 H4A 108.9 . . ?
N5 C4 H4B 108.9 . . ?
S1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C9 N5 C6 108.85(13) . . ?
C9 N5 C4 125.06(13) . . ?
C6 N5 C4 126.06(13) . . ?
C7 C6 N5 106.98(14) . . ?
C7 C6 H6 126.5 . . ?
N5 C6 H6 126.5 . . ?
C6 C7 N8 107.31(14) . . ?
C6 C7 H7 126.3 . . ?
N8 C7 H7 126.3 . . ?
C9 N8 C7 108.40(13) . . ?
C9 N8 C10 123.83(13) . . ?
C7 N8 C10 127.64(13) . . ?
N5 C9 N8 108.45(14) . . ?
N5 C9 H9 125.8 . . ?
N8 C9 H9 125.8 . . ?
C11 C10 C15 123.10(14) . . ?
C11 C10 N8 118.15(13) . . ?
C15 C10 N8 118.73(13) . . ?
C12 C11 C10 117.20(15) . . ?
C12 C11 C16 120.40(14) . . ?
C10 C11 C16 122.40(14) . . ?
C11 C12 C13 121.91(15) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 118.57(15) . . ?
C12 C13 C17 120.45(15) . . ?
C14 C13 C17 120.98(15) . . ?
C15 C14 C13 122.13(15) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 117.07(14) . . ?
C14 C15 C18 121.34(14) . . ?
C10 C15 C18 121.60(14) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 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 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C4 N5 -62.36(12) . . . . ?
O3 S1 C4 N5 58.72(12) . . . . ?
O2 S1 C4 N5 177.66(11) . . . . ?
S1 C4 N5 C9 -65.91(17) . . . . ?
S1 C4 N5 C6 116.35(15) . . . . ?
C9 N5 C6 C7 0.05(18) . . . . ?
C4 N5 C6 C7 178.10(14) . . . . ?
N5 C6 C7 N8 0.46(18) . . . . ?
C6 C7 N8 C9 -0.82(18) . . . . ?
C6 C7 N8 C10 175.23(14) . . . . ?
C6 N5 C9 N8 -0.57(17) . . . . ?
C4 N5 C9 N8 -178.64(13) . . . . ?
C7 N8 C9 N5 0.85(17) . . . . ?
C10 N8 C9 N5 -175.38(13) . . . . ?
C9 N8 C10 C11 105.77(17) . . . . ?
C7 N8 C10 C11 -69.7(2) . . . . ?
C9 N8 C10 C15 -72.83(19) . . . . ?
C7 N8 C10 C15 111.70(18) . . . . ?
C15 C10 C11 C12 1.5(2) . . . . ?
N8 C10 C11 C12 -176.99(13) . . . . ?
C15 C10 C11 C16 -179.01(15) . . . . ?
N8 C10 C11 C16 2.5(2) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C16 C11 C12 C13 -179.89(15) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C11 C12 C13 C17 179.64(15) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C17 C13 C14 C15 -179.27(15) . . . . ?
C13 C14 C15 C10 -0.3(2) . . . . ?
C13 C14 C15 C18 179.89(15) . . . . ?
C11 C10 C15 C14 -1.2(2) . . . . ?
N8 C10 C15 C14 177.32(13) . . . . ?
C11 C10 C15 C18 178.64(15) . . . . ?
N8 C10 C15 C18 -2.8(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR CFFH35                                               #
#----------------------------------------------------------------------------#
