# 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. 
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data_p21c
_database_code_depnum_ccdc_archive 'CCDC 1446774'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_audit_creation_date             2015-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H84 N16 S10 Sn6'
_chemical_formula_sum            'C72 H84 N16 S10 Sn6'
_chemical_formula_weight         2206.29
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8761(2)
_cell_length_b                   38.3489(7)
_cell_length_c                   10.6185(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.920(2)
_cell_angle_gamma                90
_cell_volume                     4412.51(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      0.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.4434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18229
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.780
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7448
_reflns_number_total             9289
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C29(H29), C28(H28), C12(H12), C10(H10), C30(H30), C18(H18),
 C33(H33), C36(H36), C35(H35), C16(H16), C34(H34), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C2(H2A,H2B,H2C), C20(H20A,H20B,H20C), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.86643(2) 0.57108(2) 0.60781(2) 0.03619(8) Uani 1 1 d . . . . .
Sn3 Sn 0.91417(2) 0.52641(2) 0.89889(2) 0.03603(8) Uani 1 1 d . . . . .
Sn2 Sn 0.62658(2) 0.56129(2) 0.78642(2) 0.03855(8) Uani 1 1 d . . . . .
S1 S 1.03080(8) 0.56454(3) 0.77152(9) 0.0373(2) Uani 1 1 d . . . . .
S5 S 0.93612(9) 0.46481(3) 0.91204(9) 0.0398(2) Uani 1 1 d . . . . .
S4 S 0.75859(9) 0.51788(3) 0.67936(9) 0.0384(2) Uani 1 1 d . . . . .
S3 S 0.70481(9) 0.60947(3) 0.66802(10) 0.0413(2) Uani 1 1 d . . . . .
S2 S 0.73896(9) 0.55269(3) 0.98858(9) 0.0411(2) Uani 1 1 d . . . . .
N1 N 1.0002(3) 0.61950(9) 0.5410(3) 0.0393(7) Uani 1 1 d . . . . .
N5 N 0.4929(3) 0.60078(11) 0.8861(3) 0.0469(8) Uani 1 1 d . . . . .
N2 N 1.0449(3) 0.64876(10) 0.6099(3) 0.0430(8) Uani 1 1 d . . . . .
N6 N 0.5282(3) 0.63187(12) 0.9481(4) 0.0531(10) Uani 1 1 d . . . . .
C19 C 0.4439(4) 0.53835(13) 0.7535(4) 0.0481(10) Uani 1 1 d . . . . .
N3 N 1.0007(4) 0.73955(10) 0.6030(4) 0.0483(9) Uani 1 1 d . . . . .
N7 N 0.5195(4) 0.72266(12) 0.9037(4) 0.0573(10) Uani 1 1 d . . . . .
C22 C 0.3709(4) 0.54942(13) 0.8636(5) 0.0520(11) Uani 1 1 d . . . . .
H22A H 0.2837 0.5467 0.8377 0.062 Uiso 1 1 calc R . . . .
H22B H 0.3909 0.5335 0.9334 0.062 Uiso 1 1 calc R . . . .
C1 C 0.8953(4) 0.56250(12) 0.4095(4) 0.0433(10) Uani 1 1 d . . . . .
C21 C 0.4572(4) 0.49854(13) 0.7512(5) 0.0555(12) Uani 1 1 d . . . . .
H21A H 0.4970 0.4917 0.6777 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.3770 0.4880 0.7485 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.5060 0.4910 0.8258 0.083 Uiso 1 1 calc GR . . . .
C5 C 1.0689(4) 0.60666(12) 0.4595(4) 0.0447(10) Uani 1 1 d . . . . .
C23 C 0.3921(4) 0.58562(15) 0.9104(4) 0.0528(12) Uani 1 1 d . . . . .
N8 N 0.5655(4) 0.81506(14) 0.9503(4) 0.0675(12) Uani 1 1 d . . . . .
C8 C 0.9905(4) 0.67770(12) 0.5780(4) 0.0421(9) Uani 1 1 d . . . . .
C2 C 0.8758(5) 0.52409(12) 0.3761(4) 0.0479(10) Uani 1 1 d . . . . .
H2A H 0.9383 0.5103 0.4221 0.072 Uiso 1 1 calc GR . . . .
H2B H 0.8809 0.5209 0.2870 0.072 Uiso 1 1 calc GR . . . .
H2C H 0.7959 0.5168 0.3981 0.072 Uiso 1 1 calc GR . . . .
N4 N 1.0484(5) 0.83123(12) 0.6585(5) 0.0720(14) Uani 1 1 d . . . . .
C4 C 1.0296(4) 0.57322(13) 0.3969(4) 0.0487(11) Uani 1 1 d . . . . .
H4A H 1.0832 0.5548 0.4321 0.058 Uiso 1 1 calc R . . . .
H4B H 1.0419 0.5750 0.3077 0.058 Uiso 1 1 calc R . . . .
C20 C 0.3846(5) 0.55240(15) 0.6276(5) 0.0618(13) Uani 1 1 d . . . . .
H20A H 0.3755 0.5772 0.6331 0.093 Uiso 1 1 calc GR . . . .
H20B H 0.3049 0.5419 0.6093 0.093 Uiso 1 1 calc GR . . . .
H20C H 0.4361 0.5469 0.5613 0.093 Uiso 1 1 calc GR . . . .
C6 C 1.1857(4) 0.62331(14) 0.4263(5) 0.0558(12) Uani 1 1 d . . . . .
H6A H 1.1679 0.6394 0.3581 0.084 Uiso 1 1 calc GR . . . .
H6B H 1.2412 0.6057 0.4010 0.084 Uiso 1 1 calc GR . . . .
H6C H 1.2232 0.6355 0.4986 0.084 Uiso 1 1 calc GR . . . .
C7 C 0.8906(4) 0.68153(14) 0.4736(4) 0.0535(11) Uani 1 1 d . . . . .
H7A H 0.9218 0.6752 0.3949 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.8630 0.7053 0.4694 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.8228 0.6666 0.4894 0.080 Uiso 1 1 calc GR . . . .
C11 C 1.1517(5) 0.73553(15) 0.8267(5) 0.0606(13) Uani 1 1 d . . . . .
H11 H 1.2023 0.7342 0.9017 0.073 Uiso 1 1 calc R . . . .
C26 C 0.5116(4) 0.66030(15) 0.8857(5) 0.0536(12) Uani 1 1 d . . . . .
C9 C 1.0362(4) 0.70850(12) 0.6521(4) 0.0445(10) Uani 1 1 d . . . . .
C29 C 0.6745(5) 0.72077(16) 1.1275(5) 0.0632(13) Uani 1 1 d . . . . .
H29 H 0.7257 0.7202 1.2022 0.076 Uiso 1 1 calc R . . . .
C28 C 0.6354(4) 0.68982(16) 1.0678(5) 0.0598(13) Uani 1 1 d . . . . .
H28 H 0.6603 0.6683 1.1012 0.072 Uiso 1 1 calc R . . . .
C12 C 1.1149(5) 0.76756(14) 0.7776(5) 0.0574(12) Uani 1 1 d . . . . .
H12 H 1.1396 0.7880 0.8195 0.069 Uiso 1 1 calc R . . . .
C13 C 1.0404(4) 0.76870(13) 0.6646(5) 0.0512(11) Uani 1 1 d . . . . .
C3 C 0.8039(5) 0.58554(13) 0.3314(4) 0.0509(11) Uani 1 1 d . . . . .
H3A H 0.7213 0.5787 0.3456 0.076 Uiso 1 1 calc GR . . . .
H3B H 0.8160 0.5830 0.2434 0.076 Uiso 1 1 calc GR . . . .
H3C H 0.8167 0.6094 0.3560 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.5583(4) 0.75248(14) 0.9634(5) 0.0552(12) Uani 1 1 d . . . . .
C10 C 1.1131(4) 0.70541(14) 0.7639(4) 0.0530(11) Uani 1 1 d . . . . .
H10 H 1.1376 0.6836 0.7952 0.064 Uiso 1 1 calc R . . . .
C25 C 0.4505(5) 0.66412(15) 0.7562(5) 0.0627(13) Uani 1 1 d . . . . .
H25A H 0.5096 0.6721 0.7004 0.094 Uiso 1 1 calc GR . . . .
H25B H 0.3846 0.6807 0.7569 0.094 Uiso 1 1 calc GR . . . .
H25C H 0.4178 0.6420 0.7273 0.094 Uiso 1 1 calc GR . . . .
C27 C 0.5577(4) 0.69221(14) 0.9563(5) 0.0528(11) Uani 1 1 d . . . . .
C30 C 0.6361(5) 0.75241(16) 1.0744(5) 0.0623(14) Uani 1 1 d . . . . .
H30 H 0.6621 0.7733 1.1125 0.075 Uiso 1 1 calc R . . . .
C14 C 1.0026(5) 0.80202(14) 0.6018(5) 0.0581(13) Uani 1 1 d . . . . .
C24 C 0.2981(5) 0.60229(17) 0.9868(6) 0.0745(17) Uani 1 1 d . . . . .
H24A H 0.3358 0.6211 1.0357 0.112 Uiso 1 1 calc GR . . . .
H24B H 0.2672 0.5853 1.0424 0.112 Uiso 1 1 calc GR . . . .
H24C H 0.2312 0.6112 0.9311 0.112 Uiso 1 1 calc GR . . . .
C32 C 0.5144(4) 0.78539(15) 0.9014(5) 0.0591(13) Uani 1 1 d . . . . .
C18 C 1.0142(7) 0.86153(15) 0.6019(7) 0.082(2) Uani 1 1 d . . . . .
H18 H 1.0444 0.8820 0.6395 0.098 Uiso 1 1 calc R . . . .
C33 C 0.4270(5) 0.78563(16) 0.7970(5) 0.0649(14) Uani 1 1 d . . . . .
H33 H 0.3933 0.7649 0.7644 0.078 Uiso 1 1 calc R . . . .
C36 C 0.5292(5) 0.84517(17) 0.8946(6) 0.0677(14) Uani 1 1 d . . . . .
H36 H 0.5635 0.8658 0.9278 0.081 Uiso 1 1 calc R . . . .
C35 C 0.4447(5) 0.84743(17) 0.7920(5) 0.0661(14) Uani 1 1 d . . . . .
H35 H 0.4237 0.8689 0.7559 0.079 Uiso 1 1 calc R . . . .
C16 C 0.8919(6) 0.83397(19) 0.4340(7) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.8403 0.8348 0.3595 0.099 Uiso 1 1 calc R . . . .
C34 C 0.3914(5) 0.81731(18) 0.7431(6) 0.0692(15) Uani 1 1 d . . . . .
H34 H 0.3321 0.8182 0.6746 0.083 Uiso 1 1 calc R . . . .
C15 C 0.9260(5) 0.80255(16) 0.4910(6) 0.0702(15) Uani 1 1 d . . . . .
H15 H 0.8973 0.7817 0.4545 0.084 Uiso 1 1 calc R . . . .
C17 C 0.9378(7) 0.86431(17) 0.4926(8) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.9171 0.8861 0.4584 0.105 Uiso 1 1 calc R . . . .


_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
Sn1 S1 2.3974(10) . ?
Sn1 S4 2.5036(11) . ?
Sn1 S3 2.4206(10) . ?
Sn1 N1 2.499(3) . ?
Sn1 C1 2.181(4) . ?
Sn3 S1 2.4229(10) . ?
Sn3 S5 2.4968(10) 3_767 ?
Sn3 S5 2.3771(11) . ?
Sn3 S4 2.7800(10) . ?
Sn3 S2 2.4219(10) . ?
Sn2 S4 2.5309(10) . ?
Sn2 S3 2.4295(11) . ?
Sn2 S2 2.4001(10) . ?
Sn2 N5 2.406(4) . ?
Sn2 C19 2.174(4) . ?
S5 Sn3 2.4969(10) 3_767 ?
N1 N2 1.403(5) . ?
N1 C5 1.289(5) . ?
N5 N6 1.400(5) . ?
N5 C23 1.287(6) . ?
N2 C8 1.289(6) . ?
N6 C26 1.281(7) . ?
C19 C22 1.528(6) . ?
C19 C21 1.534(7) . ?
C19 C20 1.532(7) . ?
N3 C9 1.344(6) . ?
N3 C13 1.348(6) . ?
N7 C31 1.357(6) . ?
N7 C27 1.345(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.486(7) . ?
C1 C2 1.526(6) . ?
C1 C4 1.534(6) . ?
C1 C3 1.522(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 C4 1.490(6) . ?
C5 C6 1.490(6) . ?
C23 C24 1.501(7) . ?
N8 C32 1.351(7) . ?
N8 C36 1.342(8) . ?
C8 C7 1.491(6) . ?
C8 C9 1.481(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N4 C14 1.347(7) . ?
N4 C18 1.346(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.380(8) . ?
C11 C10 1.381(7) . ?
C26 C25 1.482(7) . ?
C26 C27 1.499(7) . ?
C9 C10 1.397(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.394(8) . ?
C29 C30 1.387(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.398(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(7) . ?
C13 C14 1.484(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C31 C30 1.391(8) . ?
C31 C32 1.484(8) . ?
C10 H10 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30 0.9300 . ?
C14 C15 1.382(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C32 C33 1.397(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.366(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.374(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(8) . ?
C16 C17 1.392(10) . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?

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
S1 Sn1 S4 91.97(3) . . ?
S1 Sn1 S3 112.66(4) . . ?
S1 Sn1 N1 82.39(8) . . ?
S3 Sn1 S4 92.63(4) . . ?
S3 Sn1 N1 94.39(8) . . ?
N1 Sn1 S4 172.29(9) . . ?
C1 Sn1 S1 121.61(12) . . ?
C1 Sn1 S4 106.27(12) . . ?
C1 Sn1 S3 120.99(13) . . ?
C1 Sn1 N1 72.68(14) . . ?
S1 Sn3 S5 91.78(3) . 3_767 ?
S1 Sn3 S4 85.01(3) . . ?
S5 Sn3 S1 125.29(4) . . ?
S5 Sn3 S5 91.80(4) . 3_767 ?
S5 Sn3 S4 176.55(3) 3_767 . ?
S5 Sn3 S4 89.03(3) . . ?
S5 Sn3 S2 117.96(4) . . ?
S2 Sn3 S1 115.82(4) . . ?
S2 Sn3 S5 96.23(3) . 3_767 ?
S2 Sn3 S4 86.32(3) . . ?
S3 Sn2 S4 91.75(3) . . ?
S2 Sn2 S4 92.66(3) . . ?
S2 Sn2 S3 113.15(4) . . ?
S2 Sn2 N5 88.49(9) . . ?
N5 Sn2 S4 177.32(9) . . ?
N5 Sn2 S3 90.02(9) . . ?
C19 Sn2 S4 101.98(13) . . ?
C19 Sn2 S3 125.49(13) . . ?
C19 Sn2 S2 118.46(12) . . ?
C19 Sn2 N5 75.35(16) . . ?
Sn1 S1 Sn3 94.27(3) . . ?
Sn3 S5 Sn3 88.20(4) . 3_767 ?
Sn1 S4 Sn3 83.75(3) . . ?
Sn1 S4 Sn2 84.19(3) . . ?
Sn2 S4 Sn3 82.75(3) . . ?
Sn1 S3 Sn2 88.19(4) . . ?
Sn2 S2 Sn3 93.61(3) . . ?
N2 N1 Sn1 129.1(2) . . ?
C5 N1 Sn1 107.0(3) . . ?
C5 N1 N2 117.4(3) . . ?
N6 N5 Sn2 126.3(2) . . ?
C23 N5 Sn2 111.2(3) . . ?
C23 N5 N6 119.6(4) . . ?
C8 N2 N1 114.9(4) . . ?
C26 N6 N5 117.4(4) . . ?
C22 C19 Sn2 107.0(3) . . ?
C22 C19 C21 110.2(4) . . ?
C22 C19 C20 111.2(4) . . ?
C21 C19 Sn2 108.6(3) . . ?
C20 C19 Sn2 108.0(3) . . ?
C20 C19 C21 111.7(4) . . ?
C9 N3 C13 118.5(4) . . ?
C27 N7 C31 117.7(5) . . ?
C19 C22 H22A 108.3 . . ?
C19 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C19 116.1(4) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C2 C1 Sn1 110.0(3) . . ?
C2 C1 C4 110.7(4) . . ?
C4 C1 Sn1 105.1(3) . . ?
C3 C1 Sn1 107.3(3) . . ?
C3 C1 C2 111.3(4) . . ?
C3 C1 C4 112.3(4) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C5 C4 117.9(4) . . ?
N1 C5 C6 123.4(4) . . ?
C4 C5 C6 118.7(4) . . ?
N5 C23 C22 117.7(4) . . ?
N5 C23 C24 123.2(5) . . ?
C22 C23 C24 119.0(4) . . ?
C36 N8 C32 117.3(5) . . ?
N2 C8 C7 124.7(4) . . ?
N2 C8 C9 114.9(4) . . ?
C9 C8 C7 120.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C18 N4 C14 116.1(6) . . ?
C1 C4 H4A 108.4 . . ?
C1 C4 H4B 108.4 . . ?
C5 C4 C1 115.5(4) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
N6 C26 C25 126.6(5) . . ?
N6 C26 C27 114.2(5) . . ?
C25 C26 C27 119.2(5) . . ?
N3 C9 C8 115.3(4) . . ?
N3 C9 C10 122.4(4) . . ?
C10 C9 C8 122.2(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C29 C28 H28 121.1 . . ?
C29 C28 C27 117.9(5) . . ?
C27 C28 H28 121.1 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 122.2(5) . . ?
N3 C13 C14 115.5(5) . . ?
C12 C13 C14 122.3(5) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N7 C31 C30 122.5(5) . . ?
N7 C31 C32 115.7(5) . . ?
C30 C31 C32 121.8(5) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C27 C26 115.0(5) . . ?
N7 C27 C28 123.5(5) . . ?
C28 C27 C26 121.5(5) . . ?
C29 C30 C31 119.1(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N4 C14 C13 115.9(5) . . ?
N4 C14 C15 122.8(5) . . ?
C15 C14 C13 121.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C32 C31 116.1(5) . . ?
N8 C32 C33 122.0(6) . . ?
C33 C32 C31 122.0(5) . . ?
N4 C18 H18 117.7 . . ?
N4 C18 C17 124.7(6) . . ?
C17 C18 H18 117.7 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 H33 120.6 . . ?
N8 C36 H36 118.0 . . ?
N8 C36 C35 124.0(6) . . ?
C35 C36 H36 118.0 . . ?
C36 C35 H35 120.6 . . ?
C36 C35 C34 118.8(6) . . ?
C34 C35 H35 120.6 . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.3(7) . . ?
C17 C16 H16 121.3 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.4 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?

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
Sn1 N1 N2 C8 -105.1(4) . . . . ?
Sn1 N1 C5 C4 18.6(5) . . . . ?
Sn1 N1 C5 C6 -160.6(4) . . . . ?
Sn1 C1 C4 C5 -45.3(5) . . . . ?
Sn2 N5 N6 C26 98.0(4) . . . . ?
Sn2 N5 C23 C22 -5.8(5) . . . . ?
Sn2 N5 C23 C24 172.1(4) . . . . ?
Sn2 C19 C22 C23 38.3(5) . . . . ?
N1 N2 C8 C7 -2.3(6) . . . . ?
N1 N2 C8 C9 179.0(3) . . . . ?
N1 C5 C4 C1 15.5(6) . . . . ?
N5 N6 C26 C25 4.6(6) . . . . ?
N5 N6 C26 C27 -176.9(3) . . . . ?
N2 N1 C5 C4 172.9(4) . . . . ?
N2 N1 C5 C6 -6.3(6) . . . . ?
N2 C8 C9 N3 165.9(4) . . . . ?
N2 C8 C9 C10 -12.8(6) . . . . ?
N6 N5 C23 C22 -167.6(4) . . . . ?
N6 N5 C23 C24 10.3(8) . . . . ?
N6 C26 C27 N7 -167.1(4) . . . . ?
N6 C26 C27 C28 13.4(6) . . . . ?
C19 C22 C23 N5 -21.4(7) . . . . ?
C19 C22 C23 C24 160.6(5) . . . . ?
N3 C9 C10 C11 1.2(7) . . . . ?
N3 C13 C14 N4 -175.9(4) . . . . ?
N3 C13 C14 C15 3.4(6) . . . . ?
N7 C31 C30 C29 -0.9(7) . . . . ?
N7 C31 C32 N8 -171.4(4) . . . . ?
N7 C31 C32 C33 7.5(6) . . . . ?
C21 C19 C22 C23 156.2(4) . . . . ?
C5 N1 N2 C8 107.2(4) . . . . ?
C23 N5 N6 C26 -103.2(5) . . . . ?
N8 C32 C33 C34 -0.5(7) . . . . ?
N8 C36 C35 C34 1.1(8) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C2 C1 C4 C5 -164.0(4) . . . . ?
N4 C14 C15 C16 -0.8(8) . . . . ?
N4 C18 C17 C16 -0.4(9) . . . . ?
C20 C19 C22 C23 -79.4(5) . . . . ?
C6 C5 C4 C1 -165.3(4) . . . . ?
C7 C8 C9 N3 -12.9(5) . . . . ?
C7 C8 C9 C10 168.4(4) . . . . ?
C11 C12 C13 N3 1.5(7) . . . . ?
C11 C12 C13 C14 -176.5(4) . . . . ?
C9 N3 C13 C12 -1.0(6) . . . . ?
C9 N3 C13 C14 177.2(4) . . . . ?
C29 C28 C27 N7 0.3(7) . . . . ?
C29 C28 C27 C26 179.8(4) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C12 C11 C10 C9 -0.6(7) . . . . ?
C12 C13 C14 N4 2.3(6) . . . . ?
C12 C13 C14 C15 -178.4(5) . . . . ?
C13 N3 C9 C8 -179.1(3) . . . . ?
C13 N3 C9 C10 -0.4(6) . . . . ?
C13 C14 C15 C16 180.0(4) . . . . ?
C3 C1 C4 C5 71.0(5) . . . . ?
C31 N7 C27 C26 -180.0(4) . . . . ?
C31 N7 C27 C28 -0.5(6) . . . . ?
C31 C32 C33 C34 -179.3(4) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C25 C26 C27 N7 11.6(6) . . . . ?
C25 C26 C27 C28 -168.0(4) . . . . ?
C27 N7 C31 C30 0.8(6) . . . . ?
C27 N7 C31 C32 179.6(4) . . . . ?
C30 C29 C28 C27 -0.5(7) . . . . ?
C30 C31 C32 N8 7.5(7) . . . . ?
C30 C31 C32 C33 -173.7(5) . . . . ?
C14 N4 C18 C17 -0.3(8) . . . . ?
C32 N8 C36 C35 -0.3(8) . . . . ?
C32 C31 C30 C29 -179.7(4) . . . . ?
C32 C33 C34 C35 1.3(8) . . . . ?
C18 N4 C14 C13 -179.9(4) . . . . ?
C18 N4 C14 C15 0.9(7) . . . . ?
C36 N8 C32 C31 178.8(4) . . . . ?
C36 N8 C32 C33 0.0(7) . . . . ?
C36 C35 C34 C33 -1.6(8) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C17 C16 C15 C14 0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_eldx010
_database_code_depnum_ccdc_archive 'CCDC 1446775'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H72 Cl2 Ir6 S6 Sn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H76 Cl6 Ir6 S6 Sn2'
_chemical_formula_weight         2472.74
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.130(4)
_cell_length_b                   10.979(4)
_cell_length_c                   13.757(4)
_cell_angle_alpha                108.21(2)
_cell_angle_beta                 89.91(3)
_cell_angle_gamma                90.32(3)
_cell_volume                     1453.3(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.049
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_correction_T_min  0.4278
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'diamond plate'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.3119
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.829
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1928
_reflns_number_total             6134
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.737
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Ir1-C1
 2.177 with sigma of 0.02
 C8-C1
 1.35 with sigma of 0.02
 C1-C2
 1.45 with sigma of 0.02
 C16-C15
 1.45 with sigma of 0.02
 C16-C9
 1.35 with sigma of 0.02
 Ir2-C16
 2.177 with sigma of 0.02
 C21-Ir3
 2.177 with sigma of 0.02
 C20-C21
 1.35 with sigma of 0.02
 C21-C22
 1.45 with sigma of 0.02
 C15-C16
 1.45 with sigma of 0.02
 C16-C9
 1.35 with sigma of 0.02
 C16-Ir2
 2.177 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22 \\sim C23: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C15 \\sim C14: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C20 \\sim C19: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C23 \\sim C24: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C2 \\sim C3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C8) = Uanis(C1)
Uanis(C8) = Uanis(C1)
Uanis(C9) = Uanis(C16)
Uanis(C21) = Uanis(C20)
Uanis(C12) = Uanis(C13)
Uanis(C24) = Uanis(C17)
Uanis(C25) = Uanis(C19)
Uanis(C2) = Uanis(C3)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C17(H17), C4(H4), C13(H13), C24(H24), C5(H5), C12(H12), C16(H16),
 C9(H9), C20(H20), C21(H21), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C23(H23A,H23B), C19(H19A,H19B), C25(H25A,H25B),
 C10(H10A,H10B), C22(H22A,H22B), C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B),
 C3(H3A,H3B), C14(H14A,H14B), C18(H18A,H18B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.77739(13) 0.61261(11) 0.35853(8) 0.0491(4) Uani 1 1 d D . . . .
Ir2 Ir 0.89362(14) 0.39431(11) 0.22591(9) 0.0527(4) Uani 1 1 d D . . . .
Ir3 Ir 0.65729(14) 0.28746(11) 0.26846(8) 0.0492(4) Uani 1 1 d D . . . .
Sn1 Sn 0.4476(2) 0.39282(19) 0.55855(14) 0.0527(6) Uani 1 1 d . . . . .
S3 S 0.4666(8) 0.3841(6) 0.3743(5) 0.051(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6205(8) 0.2652(7) 0.5916(5) 0.063(2) Uani 1 1 d . . . . .
S2 S 0.6838(9) 0.4687(7) 0.2095(5) 0.053(2) Uani 1 1 d . . . . .
S1 S 0.8152(9) 0.4148(7) 0.3902(6) 0.058(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3104(10) -0.2252(8) 0.1579(6) 0.077(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5644(11) -0.3108(8) 0.0587(6) 0.084(3) Uani 1 1 d . . . . .
C2 C 1.018(3) 0.802(2) 0.403(2) 0.062(6) Uani 1 1 d D U . . .
H2A H 1.1120 0.7830 0.3985 0.074 Uiso 1 1 calc R . . . .
H2B H 1.0066 0.8878 0.4497 0.074 Uiso 1 1 calc R . . . .
C15 C 1.178(3) 0.473(2) 0.222(2) 0.056(8) Uani 1 1 d D U . . .
H15A H 1.2677 0.4406 0.2156 0.068 Uiso 1 1 calc R . . . .
H15B H 1.1809 0.5617 0.2653 0.068 Uiso 1 1 calc R . . . .
C8 C 0.846(3) 0.738(2) 0.511(2) 0.065(7) Uani 1 1 d D . . . .
H8 H 0.8497 0.6977 0.5653 0.078 Uiso 1 1 calc R . . . .
C17 C 0.630(3) 0.120(3) 0.317(2) 0.057(6) Uani 1 1 d . . . . .
H17 H 0.6294 0.1380 0.3915 0.069 Uiso 1 1 calc R . . . .
C4 C 0.832(3) 0.750(2) 0.275(2) 0.056(8) Uani 1 1 d . U . . .
H4 H 0.8059 0.7221 0.2023 0.067 Uiso 1 1 calc R . . . .
C23 C 0.800(3) 0.031(3) 0.167(2) 0.058(8) Uani 1 1 d . U . . .
H23A H 0.8840 0.0591 0.1481 0.070 Uiso 1 1 calc R . . . .
H23B H 0.8091 -0.0571 0.1673 0.070 Uiso 1 1 calc R . . . .
C13 C 0.984(3) 0.441(3) 0.1052(18) 0.055(6) Uani 1 1 d . . . . .
H13 H 0.9338 0.5050 0.0844 0.066 Uiso 1 1 calc R . . . .
C24 C 0.758(3) 0.118(3) 0.275(2) 0.057(6) Uani 1 1 d . U . . .
H24 H 0.8293 0.1350 0.3255 0.069 Uiso 1 1 calc R . . . .
C19 C 0.435(3) 0.095(3) 0.198(2) 0.068(7) Uani 1 1 d . U . . .
H19A H 0.3956 0.0304 0.1397 0.082 Uiso 1 1 calc R . . . .
H19B H 0.3632 0.1405 0.2403 0.082 Uiso 1 1 calc R . . . .
C5 C 0.720(3) 0.800(2) 0.347(2) 0.048(7) Uani 1 1 d . U . . .
H5 H 0.6345 0.8002 0.3139 0.058 Uiso 1 1 calc R . . . .
C12 C 0.926(3) 0.317(3) 0.0695(19) 0.055(6) Uani 1 1 d . . . . .
H12 H 0.8476 0.3090 0.0260 0.066 Uiso 1 1 calc R . . . .
C16 C 1.0990(14) 0.400(2) 0.2734(18) 0.052(6) Uani 1 1 d D . . . .
H16 H 1.1129 0.4223 0.3474 0.063 Uiso 1 1 calc R . . . .
C25 C 0.429(3) -0.347(3) 0.109(2) 0.068(7) Uani 1 1 d . . . . .
H25A H 0.4545 -0.3788 0.1648 0.082 Uiso 1 1 calc R . . . .
H25B H 0.3859 -0.4169 0.0579 0.082 Uiso 1 1 calc R . . . .
C10 C 1.109(3) 0.193(3) 0.124(2) 0.060(9) Uani 1 1 d . . . . .
H10A H 1.1962 0.2230 0.1134 0.073 Uiso 1 1 calc R . . . .
H10B H 1.1151 0.1054 0.1246 0.073 Uiso 1 1 calc R . . . .
C22 C 0.695(3) 0.037(2) 0.090(2) 0.067(9) Uani 1 1 d D U . . .
H22A H 0.7364 0.0158 0.0229 0.080 Uiso 1 1 calc R . . . .
H22B H 0.6292 -0.0284 0.0868 0.080 Uiso 1 1 calc R . . . .
C11 C 1.019(4) 0.201(2) 0.042(2) 0.067(10) Uani 1 1 d . . . . .
H11A H 0.9652 0.1236 0.0211 0.080 Uiso 1 1 calc R . . . .
H11B H 1.0713 0.2026 -0.0165 0.080 Uiso 1 1 calc R . . . .
C9 C 1.050(3) 0.280(2) 0.2278(18) 0.052(6) Uani 1 1 d D . . . .
H9 H 1.0380 0.2329 0.2769 0.063 Uiso 1 1 calc R . . . .
C6 C 0.736(4) 0.904(3) 0.444(2) 0.071(9) Uani 1 1 d . U . . .
H6A H 0.6558 0.9538 0.4569 0.085 Uiso 1 1 calc R . . . .
H6B H 0.8064 0.9600 0.4346 0.085 Uiso 1 1 calc R . . . .
C7 C 0.767(4) 0.869(3) 0.536(2) 0.078(10) Uani 1 1 d . U . . .
H7A H 0.6854 0.8610 0.5708 0.093 Uiso 1 1 calc R . . . .
H7B H 0.8192 0.9366 0.5826 0.093 Uiso 1 1 calc R . . . .
C20 C 0.510(3) 0.190(3) 0.157(2) 0.070(7) Uani 1 1 d D U . . .
H20 H 0.4549 0.2465 0.1313 0.084 Uiso 1 1 calc R . . . .
C21 C 0.629(3) 0.162(2) 0.1111(14) 0.070(7) Uani 1 1 d D . . . .
H21 H 0.6456 0.2040 0.0593 0.084 Uiso 1 1 calc R . . . .
C3 C 0.965(3) 0.796(3) 0.292(2) 0.062(6) Uani 1 1 d . U . . .
H3A H 0.9698 0.8807 0.2850 0.074 Uiso 1 1 calc R . . . .
H3B H 1.0210 0.7397 0.2404 0.074 Uiso 1 1 calc R . . . .
C14 C 1.124(3) 0.467(3) 0.110(2) 0.049(7) Uani 1 1 d . U . . .
H14A H 1.1413 0.5479 0.0980 0.059 Uiso 1 1 calc R . . . .
H14B H 1.1692 0.3997 0.0580 0.059 Uiso 1 1 calc R . . . .
C18 C 0.515(3) 0.026(2) 0.260(2) 0.061(9) Uani 1 1 d . . . . .
H18A H 0.5522 -0.0529 0.2145 0.073 Uiso 1 1 calc R . . . .
H18B H 0.4587 0.0043 0.3090 0.073 Uiso 1 1 calc R . . . .
C1 C 0.9492(19) 0.711(2) 0.4419(17) 0.065(7) Uani 1 1 d D . . . .
H1 H 1.0108 0.6501 0.4561 0.078 Uiso 1 1 calc R . . . .


_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 Ir2 2.7840(19) . ?
Ir1 Sn1 2.556(3) 2_666 ?
Ir1 S2 2.359(8) . ?
Ir1 S1 2.378(7) . ?
Ir1 C8 2.22(3) . ?
Ir1 C4 2.24(3) . ?
Ir1 C5 2.19(2) . ?
Ir1 C1 2.173(17) . ?
Ir2 Ir3 2.801(2) . ?
Ir2 S2 2.318(8) . ?
Ir2 S1 2.338(8) . ?
Ir2 C13 2.09(3) . ?
Ir2 C12 2.08(2) . ?
Ir2 C16 2.176(13) . ?
Ir2 C9 2.03(3) . ?
Ir3 S3 2.455(7) . ?
Ir3 S2 2.386(7) . ?
Ir3 S1 2.417(8) . ?
Ir3 C17 2.16(3) . ?
Ir3 C24 2.15(3) . ?
Ir3 C20 2.16(3) . ?
Ir3 C21 2.193(16) . ?
Sn1 Ir1 2.556(3) 2_666 ?
Sn1 S3 2.484(7) 2_666 ?
Sn1 S3 2.513(7) . ?
Sn1 Cl1 2.380(8) . ?
S3 Sn1 2.484(7) 2_666 ?
Cl3 C25 1.77(3) . ?
Cl2 C25 1.64(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.60(4) . ?
C2 C1 1.449(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.455(13) . ?
C15 C14 1.62(4) . ?
C8 H8 0.9800 . ?
C8 C7 1.59(4) . ?
C8 C1 1.381(18) . ?
C17 H17 0.9800 . ?
C17 C24 1.42(4) . ?
C17 C18 1.59(4) . ?
C4 H4 0.9800 . ?
C4 C5 1.50(4) . ?
C4 C3 1.43(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.55(4) . ?
C23 C22 1.51(4) . ?
C13 H13 0.9800 . ?
C13 C12 1.42(4) . ?
C13 C14 1.44(4) . ?
C24 H24 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.53(4) . ?
C19 C18 1.55(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.46(4) . ?
C12 H12 0.9800 . ?
C12 C11 1.54(4) . ?
C16 H16 0.9800 . ?
C16 C9 1.357(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.48(4) . ?
C10 C9 1.56(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.476(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.47(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C21 1.347(18) . ?
C21 H21 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C1 H1 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
Sn1 Ir1 Ir2 122.50(7) 2_666 . ?
S2 Ir1 Ir2 52.80(18) . . ?
S2 Ir1 Sn1 85.9(2) . 2_666 ?
S2 Ir1 S1 79.9(2) . . ?
S1 Ir1 Ir2 53.17(19) . . ?
S1 Ir1 Sn1 85.2(2) . 2_666 ?
C8 Ir1 Ir2 129.5(6) . . ?
C8 Ir1 Sn1 87.1(7) . 2_666 ?
C8 Ir1 S2 172.2(8) . . ?
C8 Ir1 S1 96.1(7) . . ?
C8 Ir1 C4 95.4(11) . . ?
C4 Ir1 Ir2 98.1(8) . . ?
C4 Ir1 Sn1 124.0(8) . 2_666 ?
C4 Ir1 S2 91.4(8) . . ?
C4 Ir1 S1 149.0(8) . . ?
C5 Ir1 Ir2 134.8(7) . . ?
C5 Ir1 Sn1 86.7(7) . 2_666 ?
C5 Ir1 S2 102.6(8) . . ?
C5 Ir1 S1 171.4(7) . . ?
C5 Ir1 C8 80.4(10) . . ?
C5 Ir1 C4 39.5(9) . . ?
C1 Ir1 Ir2 100.9(6) . . ?
C1 Ir1 Sn1 123.6(6) . 2_666 ?
C1 Ir1 S2 149.9(6) . . ?
C1 Ir1 S1 95.8(7) . . ?
C1 Ir1 C8 36.6(6) . . ?
C1 Ir1 C4 77.0(10) . . ?
C1 Ir1 C5 86.1(10) . . ?
Ir1 Ir2 Ir3 80.24(6) . . ?
S2 Ir2 Ir1 54.14(19) . . ?
S2 Ir2 Ir3 54.6(2) . . ?
S2 Ir2 S1 81.5(3) . . ?
S1 Ir2 Ir1 54.48(17) . . ?
S1 Ir2 Ir3 55.2(2) . . ?
C13 Ir2 Ir1 109.3(8) . . ?
C13 Ir2 Ir3 139.3(8) . . ?
C13 Ir2 S2 98.1(9) . . ?
C13 Ir2 S1 160.1(8) . . ?
C13 Ir2 C16 80.3(11) . . ?
C12 Ir2 Ir1 137.3(8) . . ?
C12 Ir2 Ir3 106.8(9) . . ?
C12 Ir2 S2 94.9(9) . . ?
C12 Ir2 S1 159.9(9) . . ?
C12 Ir2 C13 39.8(10) . . ?
C12 Ir2 C16 97.2(11) . . ?
C16 Ir2 Ir1 105.9(6) . . ?
C16 Ir2 Ir3 136.6(6) . . ?
C16 Ir2 S2 158.5(6) . . ?
C16 Ir2 S1 92.8(7) . . ?
C9 Ir2 Ir1 137.2(6) . . ?
C9 Ir2 Ir3 111.5(7) . . ?
C9 Ir2 S2 163.7(7) . . ?
C9 Ir2 S1 97.3(8) . . ?
C9 Ir2 C13 88.5(11) . . ?
C9 Ir2 C12 80.6(11) . . ?
C9 Ir2 C16 37.4(4) . . ?
S3 Ir3 Ir2 131.62(18) . . ?
S2 Ir3 Ir2 52.4(2) . . ?
S2 Ir3 S3 92.0(2) . . ?
S2 Ir3 S1 78.5(3) . . ?
S1 Ir3 Ir2 52.6(2) . . ?
S1 Ir3 S3 93.4(3) . . ?
C17 Ir3 Ir2 128.4(9) . . ?
C17 Ir3 S3 88.4(9) . . ?
C17 Ir3 S2 178.1(8) . . ?
C17 Ir3 S1 103.3(8) . . ?
C17 Ir3 C21 87.4(11) . . ?
C24 Ir3 Ir2 91.4(9) . . ?
C24 Ir3 S3 124.9(9) . . ?
C24 Ir3 S2 141.8(9) . . ?
C24 Ir3 S1 88.6(9) . . ?
C24 Ir3 C17 38.4(10) . . ?
C24 Ir3 C20 96.7(11) . . ?
C24 Ir3 C21 79.4(10) . . ?
C20 Ir3 Ir2 125.7(8) . . ?
C20 Ir3 S3 84.5(8) . . ?
C20 Ir3 S2 96.4(8) . . ?
C20 Ir3 S1 174.5(8) . . ?
C20 Ir3 C17 81.7(12) . . ?
C20 Ir3 C21 36.0(5) . . ?
C21 Ir3 Ir2 94.6(9) . . ?
C21 Ir3 S3 120.4(8) . . ?
C21 Ir3 S2 90.8(8) . . ?
C21 Ir3 S1 145.1(9) . . ?
S3 Sn1 Ir1 107.39(18) 2_666 2_666 ?
S3 Sn1 Ir1 121.2(2) . 2_666 ?
S3 Sn1 S3 94.1(2) 2_666 . ?
Cl1 Sn1 Ir1 118.4(2) . 2_666 ?
Cl1 Sn1 S3 107.3(2) . . ?
Cl1 Sn1 S3 104.2(3) . 2_666 ?
Ir3 S3 Sn1 122.1(3) . . ?
Ir3 S3 Sn1 98.2(3) . 2_666 ?
Sn1 S3 Sn1 85.9(2) 2_666 . ?
Ir1 S2 Ir3 98.7(2) . . ?
Ir2 S2 Ir1 73.1(2) . . ?
Ir2 S2 Ir3 73.06(19) . . ?
Ir1 S1 Ir3 97.3(3) . . ?
Ir2 S1 Ir1 72.4(2) . . ?
Ir2 S1 Ir3 72.1(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111(2) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C16 C15 C14 114(2) . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
Ir1 C8 H8 116.3 . . ?
C7 C8 Ir1 107.5(19) . . ?
C7 C8 H8 116.3 . . ?
C1 C8 Ir1 69.7(12) . . ?
C1 C8 H8 116.3 . . ?
C1 C8 C7 121(2) . . ?
Ir3 C17 H17 113.9 . . ?
C24 C17 Ir3 70.4(16) . . ?
C24 C17 H17 113.9 . . ?
C24 C17 C18 123(3) . . ?
C18 C17 Ir3 114.8(17) . . ?
C18 C17 H17 113.9 . . ?
Ir1 C4 H4 114.1 . . ?
C5 C4 Ir1 68.7(15) . . ?
C5 C4 H4 114.1 . . ?
C3 C4 Ir1 113.4(19) . . ?
C3 C4 H4 114.1 . . ?
C3 C4 C5 124(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C24 109(2) . . ?
Ir2 C13 H13 112.4 . . ?
C12 C13 Ir2 69.5(16) . . ?
C12 C13 H13 112.4 . . ?
C12 C13 C14 125(3) . . ?
C14 C13 Ir2 118.8(19) . . ?
C14 C13 H13 112.4 . . ?
Ir3 C24 H24 113.8 . . ?
C17 C24 Ir3 71.2(16) . . ?
C17 C24 C23 125(3) . . ?
C17 C24 H24 113.8 . . ?
C23 C24 Ir3 112.1(17) . . ?
C23 C24 H24 113.8 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C20 C19 C18 117(3) . . ?
C18 C19 H19A 108.1 . . ?
C18 C19 H19B 108.1 . . ?
Ir1 C5 H5 114.2 . . ?
C4 C5 Ir1 71.8(13) . . ?
C4 C5 H5 114.2 . . ?
C6 C5 Ir1 113(2) . . ?
C6 C5 C4 123(3) . . ?
C6 C5 H5 114.2 . . ?
Ir2 C12 H12 115.9 . . ?
C13 C12 Ir2 70.7(14) . . ?
C13 C12 H12 115.9 . . ?
C13 C12 C11 118(3) . . ?
C11 C12 Ir2 113.0(18) . . ?
C11 C12 H12 115.9 . . ?
Ir2 C16 H16 115.1 . . ?
C15 C16 Ir2 110.3(15) . . ?
C15 C16 H16 115.1 . . ?
C9 C16 Ir2 65.6(12) . . ?
C9 C16 C15 125(2) . . ?
C9 C16 H16 115.1 . . ?
Cl3 C25 H25A 107.7 . . ?
Cl3 C25 H25B 107.7 . . ?
Cl2 C25 Cl3 118.5(18) . . ?
Cl2 C25 H25A 107.7 . . ?
Cl2 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C11 C10 C9 107(2) . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C21 C22 C23 115(2) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 C12 116(2) . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
Ir2 C9 H9 111.8 . . ?
C16 C9 Ir2 77.0(11) . . ?
C16 C9 C10 121(3) . . ?
C16 C9 H9 111.8 . . ?
C10 C9 Ir2 119.2(17) . . ?
C10 C9 H9 111.8 . . ?
C5 C6 H6A 107.9 . . ?
C5 C6 H6B 107.9 . . ?
C5 C6 C7 118(2) . . ?
H6A C6 H6B 107.2 . . ?
C7 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 C8 112(2) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
Ir3 C20 H20 115.2 . . ?
C19 C20 Ir3 108.9(19) . . ?
C19 C20 H20 115.2 . . ?
C21 C20 Ir3 73.3(14) . . ?
C21 C20 C19 122(3) . . ?
C21 C20 H20 115.2 . . ?
Ir3 C21 H21 113.5 . . ?
C22 C21 Ir3 113.2(17) . . ?
C22 C21 H21 113.5 . . ?
C20 C21 Ir3 70.7(15) . . ?
C20 C21 C22 125(3) . . ?
C20 C21 H21 113.5 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 C2 113(2) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 C15 109(2) . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
C19 C18 C17 108(2) . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
Ir1 C1 H1 111.1 . . ?
C2 C1 Ir1 118.2(19) . . ?
C2 C1 H1 111.1 . . ?
C8 C1 Ir1 73.7(14) . . ?
C8 C1 C2 127(2) . . ?
C8 C1 H1 111.1 . . ?

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
Ir1 C8 C7 C6 -33(3) . . . . ?
Ir1 C8 C1 C2 113(3) . . . . ?
Ir1 C4 C5 C6 106(3) . . . . ?
Ir1 C4 C3 C2 -30(3) . . . . ?
Ir1 C5 C6 C7 -9(4) . . . . ?
Ir2 C13 C12 C11 -106(2) . . . . ?
Ir2 C13 C14 C15 -8(3) . . . . ?
Ir2 C12 C11 C10 -23(4) . . . . ?
Ir2 C16 C9 C10 117(2) . . . . ?
Ir3 C17 C24 C23 -104(2) . . . . ?
Ir3 C17 C18 C19 -11(3) . . . . ?
Ir3 C20 C21 C22 105(2) . . . . ?
C15 C16 C9 Ir2 -99(2) . . . . ?
C15 C16 C9 C10 18(3) . . . . ?
C4 C5 C6 C7 -92(4) . . . . ?
C23 C22 C21 Ir3 -16(4) . . . . ?
C23 C22 C21 C20 -98(3) . . . . ?
C13 C12 C11 C10 56(4) . . . . ?
C24 C17 C18 C19 -93(3) . . . . ?
C24 C23 C22 C21 33(4) . . . . ?
C19 C20 C21 Ir3 -102(3) . . . . ?
C19 C20 C21 C22 3(4) . . . . ?
C5 C4 C3 C2 49(3) . . . . ?
C5 C6 C7 C8 29(5) . . . . ?
C12 C13 C14 C15 -92(3) . . . . ?
C16 C15 C14 C13 26(3) . . . . ?
C22 C23 C24 Ir3 -35(3) . . . . ?
C22 C23 C24 C17 47(4) . . . . ?
C11 C10 C9 Ir2 -8(3) . . . . ?
C11 C10 C9 C16 -100(3) . . . . ?
C9 C10 C11 C12 19(4) . . . . ?
C7 C8 C1 Ir1 -99(3) . . . . ?
C7 C8 C1 C2 15(4) . . . . ?
C20 C19 C18 C17 31(4) . . . . ?
C3 C2 C1 Ir1 -9(3) . . . . ?
C3 C2 C1 C8 -99(3) . . . . ?
C3 C4 C5 Ir1 -104(3) . . . . ?
C3 C4 C5 C6 1(4) . . . . ?
C14 C15 C16 Ir2 -30(2) . . . . ?
C14 C15 C16 C9 44(3) . . . . ?
C14 C13 C12 Ir2 111(3) . . . . ?
C14 C13 C12 C11 5(4) . . . . ?
C18 C17 C24 Ir3 107(2) . . . . ?
C18 C17 C24 C23 3(4) . . . . ?
C18 C19 C20 Ir3 -36(3) . . . . ?
C18 C19 C20 C21 46(4) . . . . ?
C1 C2 C3 C4 26(3) . . . . ?
C1 C8 C7 C6 44(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT026_eldx010             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 31 %
RESPONSE: The quality of the crystals was very poor as the
compound systematically crystallizes as very thin plates that
tend to agglomerate into stacks.
The data integration hence included only a relatively small percentage 
of the measured reflections that belong to one individual within a stack. 
;
_vrf_PLAT342_eldx010             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.04 Ang.
RESPONSE: see above
;
# end Validation Reply Form

