# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1061702'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(coe)2] '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Ir N3 P2 S2, C7 H8'
_chemical_formula_sum            'C49 H56 Ir N3 P2 S2'
_chemical_formula_weight         1005.22

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.944(3)
_cell_length_b                   17.317(3)
_cell_length_c                   20.834(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.251(11)
_cell_angle_gamma                90
_cell_volume                     4505.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1739
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.31

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    3.164
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3612
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            22307
_diffrn_reflns_av_unetI/netI     0.2378
_diffrn_reflns_av_R_equivalents  0.2242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8244
_reflns_number_gt                3838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0954P)²] 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     SHELXL
_refine_ls_extinction_coef       0.00072(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8244
_refine_ls_number_parameters     527
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2309
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.32079(5) 0.27405(4) 0.36434(3) 0.0272(2) Uani 1 1 d . . . . .
S1 S -0.1743(4) 0.2214(3) 0.4083(2) 0.0419(12) Uani 1 1 d . . . . .
P1 P -0.1479(4) 0.2080(3) 0.3206(2) 0.0313(11) Uani 1 1 d . . . . .
S2 S 0.2566(4) 0.3538(3) 0.4383(2) 0.0357(11) Uani 1 1 d . . . . .
P2 P 0.1027(3) 0.3195(3) 0.4238(2) 0.0277(10) Uani 1 1 d . . . . .
N1 N 0.1638(11) 0.2373(8) 0.3306(6) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.1263(11) 0.1873(8) 0.2782(6) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.0250(11) 0.1714(8) 0.2711(6) 0.031(2) Uani 1 1 d . . . . .
C4 C -0.0084(13) 0.2115(9) 0.3208(8) 0.029(4) Uani 1 1 d . . . . .
C5 C 0.0787(13) 0.2510(8) 0.3568(8) 0.024(4) Uani 1 1 d . . . . .
C6 C -0.2071(16) 0.2806(12) 0.2616(10) 0.051(5) Uani 1 1 d . . . . .
C7 C -0.1726(16) 0.2966(12) 0.2033(11) 0.058(6) Uani 1 1 d . . . . .
H7 H -0.1154 0.2681 0.1941 0.069 Uiso 1 1 calc R U . . .
C8 C -0.223(2) 0.3538(14) 0.1603(12) 0.076(8) Uani 1 1 d . . . . .
H8 H -0.2002 0.3636 0.1214 0.091 Uiso 1 1 calc R U . . .
C9 C -0.306(2) 0.3975(15) 0.1718(16) 0.084(10) Uani 1 1 d . . . . .
H9 H -0.3399 0.4357 0.1407 0.100 Uiso 1 1 calc R U . . .
C10 C -0.3387(18) 0.3853(15) 0.2279(17) 0.085(9) Uani 1 1 d . . . . .
H10 H -0.3941 0.4165 0.2362 0.102 Uiso 1 1 calc R U . . .
C11 C -0.2906(17) 0.3253(12) 0.2754(13) 0.065(7) Uani 1 1 d . . . . .
H11 H -0.3144 0.3164 0.3142 0.078 Uiso 1 1 calc R U . . .
C12 C -0.1906(13) 0.1154(10) 0.2851(8) 0.030(4) Uani 1 1 d . . . . .
C13 C -0.2203(15) 0.1002(11) 0.2163(9) 0.044(5) Uani 1 1 d . . . . .
H13 H -0.2191 0.1414 0.1863 0.052 Uiso 1 1 calc R U . . .
C14 C -0.2511(14) 0.0280(10) 0.1908(9) 0.037(5) Uani 1 1 d . . . . .
H14 H -0.2720 0.0200 0.1441 0.045 Uiso 1 1 calc R U . . .
C15 C -0.2513(14) -0.0329(10) 0.2338(10) 0.040(5) Uani 1 1 d . . . . .
H15 H -0.2725 -0.0829 0.2166 0.048 Uiso 1 1 calc R U . . .
C16 C -0.2195(15) -0.0203(10) 0.3042(9) 0.039(5) Uani 1 1 d . . . . .
H16 H -0.2201 -0.0615 0.3342 0.047 Uiso 1 1 calc R U . . .
C17 C -0.1887(15) 0.0515(11) 0.3268(10) 0.042(5) Uani 1 1 d . . . . .
H17 H -0.1645 0.0592 0.3736 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0805(13) 0.2716(12) 0.4989(8) 0.038(4) Uani 1 1 d . . . . .
C19 C 0.0704(16) 0.3185(11) 0.5512(9) 0.047(5) Uani 1 1 d . . . . .
H19 H 0.0714 0.3731 0.5474 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0590(17) 0.2847(13) 0.6074(11) 0.061(6) Uani 1 1 d . . . . .
H20 H 0.0483 0.3156 0.6427 0.074 Uiso 1 1 calc R U . . .
C21 C 0.0629(16) 0.2065(13) 0.6134(11) 0.056(6) Uani 1 1 d . . . . .
H21 H 0.0545 0.1826 0.6528 0.068 Uiso 1 1 calc R U . . .
C22 C 0.0795(16) 0.1607(11) 0.5607(11) 0.052(6) Uani 1 1 d . . . . .
H22 H 0.0854 0.1062 0.5648 0.063 Uiso 1 1 calc R U . . .
C23 C 0.0866(16) 0.1962(11) 0.5049(9) 0.041(5) Uani 1 1 d . . . . .
H23 H 0.0963 0.1660 0.4688 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0099(15) 0.3980(10) 0.3967(9) 0.040(5) Uani 1 1 d . . . . .
C25 C 0.0257(17) 0.4408(12) 0.3406(11) 0.057(6) Uani 1 1 d . . . . .
H25 H 0.0852 0.4280 0.3240 0.069 Uiso 1 1 calc R U . . .
C26 C -0.040(2) 0.4981(13) 0.3105(12) 0.071(7) Uani 1 1 d . . . . .
H26 H -0.0300 0.5240 0.2724 0.085 Uiso 1 1 calc R U . . .
C27 C -0.1232(19) 0.5172(13) 0.3382(14) 0.070(7) Uani 1 1 d . . . . .
H27 H -0.1684 0.5591 0.3194 0.084 Uiso 1 1 calc R U . . .
C28 C -0.1438(17) 0.4791(12) 0.3909(14) 0.065(7) Uani 1 1 d . . . . .
H28 H -0.2024 0.4943 0.4075 0.078 Uiso 1 1 calc R U . . .
C29 C -0.0773(14) 0.4168(10) 0.4207(10) 0.042(5) Uani 1 1 d . . . . .
H29 H -0.0921 0.3885 0.4563 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4806(13) 0.2707(11) 0.4286(7) 0.034(2) Uani 1 1 d . U . . .
H30 H 0.4784 0.2199 0.4111 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4756(13) 0.3306(10) 0.3873(8) 0.034(2) Uani 1 1 d . U . . .
H31 H 0.4681 0.3193 0.3417 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4809(14) 0.4154(10) 0.4073(9) 0.041(3) Uani 1 1 d . U . . .
H32A H 0.4410 0.4232 0.4413 0.049 Uiso 1 1 calc R U . . .
H32B H 0.4465 0.4472 0.3680 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5973(14) 0.4416(12) 0.4352(10) 0.045(3) Uani 1 1 d . U . . .
H33A H 0.5992 0.4987 0.4339 0.054 Uiso 1 1 calc R U . . .
H33B H 0.6398 0.4222 0.4055 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6522(16) 0.4150(12) 0.5071(10) 0.053(3) Uani 1 1 d . U . . .
H34A H 0.7177 0.4464 0.5237 0.063 Uiso 1 1 calc R U . . .
H34B H 0.6035 0.4272 0.5352 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6831(16) 0.3313(12) 0.5173(10) 0.055(3) Uani 1 1 d . U . . .
H35A H 0.7553 0.3284 0.5486 0.066 Uiso 1 1 calc R U . . .
H35B H 0.6883 0.3098 0.4743 0.066 Uiso 1 1 calc R U . . .
C36 C 0.6063(15) 0.2789(13) 0.5446(9) 0.051(3) Uani 1 1 d . U . . .
H36A H 0.6319 0.2249 0.5456 0.062 Uiso 1 1 calc R U . . .
H36B H 0.6112 0.2943 0.5910 0.062 Uiso 1 1 calc R U . . .
C37 C 0.4899(14) 0.2811(11) 0.5056(8) 0.040(3) Uani 1 1 d . U . . .
H37A H 0.4579 0.3310 0.5132 0.048 Uiso 1 1 calc R U . . .
H37B H 0.4502 0.2392 0.5211 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3335(14) 0.2463(9) 0.2634(8) 0.032(3) Uani 1 1 d . U . . .
H38 H 0.2617 0.2641 0.2544 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3629(13) 0.1824(10) 0.3052(8) 0.031(3) Uani 1 1 d . U . . .
H39 H 0.3123 0.1616 0.3263 0.037 Uiso 1 1 calc R U . . .
C40 C 0.4738(14) 0.1447(10) 0.3184(9) 0.038(3) Uani 1 1 d . U . . .
H40A H 0.4870 0.1141 0.3599 0.046 Uiso 1 1 calc R U . . .
H40B H 0.5288 0.1858 0.3254 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4872(15) 0.0906(10) 0.2605(9) 0.042(3) Uani 1 1 d . U . . .
H41A H 0.5540 0.0605 0.2767 0.050 Uiso 1 1 calc R U . . .
H41B H 0.4269 0.0534 0.2502 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4912(15) 0.1318(11) 0.1951(9) 0.044(3) Uani 1 1 d . U . . .
H42A H 0.5467 0.1725 0.2062 0.053 Uiso 1 1 calc R U . . .
H42B H 0.5145 0.0937 0.1663 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3873(15) 0.1684(10) 0.1551(9) 0.041(3) Uani 1 1 d . U . . .
H43A H 0.3275 0.1483 0.1716 0.050 Uiso 1 1 calc R U . . .
H43B H 0.3744 0.1526 0.1080 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3868(16) 0.2565(10) 0.1585(9) 0.043(3) Uani 1 1 d . U . . .
H44A H 0.3157 0.2755 0.1330 0.052 Uiso 1 1 calc R U . . .
H44B H 0.4405 0.2768 0.1367 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4116(9) 0.2897(7) 0.2308(5) 0.037(3) Uani 1 1 d . U . . .
H45A H 0.4869 0.2797 0.2552 0.044 Uiso 1 1 calc R U . . .
H45B H 0.3984 0.3461 0.2300 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3335(9) 0.0359(7) 0.5088(5) 0.064(4) Uani 0.628(18) 1 d DR U P A 1
C47 C 0.2736(9) -0.0233(7) 0.5262(5) 0.064(4) Uani 0.628(18) 1 d R U P A 1
H47 H 0.3005 -0.0507 0.5667 0.077 Uiso 0.628(18) 1 calc R U P A 1
C48 C 0.1743(9) -0.0424(7) 0.4844(5) 0.065(4) Uani 0.628(18) 1 d R U P A 1
H48 H 0.1334 -0.0829 0.4962 0.078 Uiso 0.628(18) 1 calc R U P A 1
C49 C 0.1349(9) -0.0024(7) 0.4252(5) 0.065(4) Uani 0.628(18) 1 d R U P A 1
H49 H 0.0671 -0.0154 0.3966 0.078 Uiso 0.628(18) 1 calc R U P A 1
C50 C 0.1948(9) 0.0569(7) 0.4078(5) 0.066(4) Uani 0.628(18) 1 d R U P A 1
H50 H 0.1679 0.0843 0.3673 0.079 Uiso 0.628(18) 1 calc R U P A 1
C51 C 0.2941(9) 0.0760(7) 0.4496(5) 0.064(4) Uani 0.628(18) 1 d R U P A 1
H51 H 0.3351 0.1165 0.4378 0.077 Uiso 0.628(18) 1 calc R U P A 1
C52 C 0.4392(10) 0.0530(12) 0.5572(8) 0.070(6) Uani 0.628(18) 1 d D U P A 1
H52A H 0.4373 0.1046 0.5760 0.105 Uiso 0.628(18) 1 calc R U P A 1
H52B H 0.4961 0.0508 0.5341 0.105 Uiso 0.628(18) 1 calc R U P A 1
H52C H 0.4534 0.0146 0.5930 0.105 Uiso 0.628(18) 1 calc R U P A 1
C46B C 0.1916(10) 0.0103(12) 0.4435(8) 0.065(4) Uani 0.372(18) 1 d DR U P A 2
C47B C 0.2235(10) -0.0429(12) 0.4949(8) 0.064(4) Uani 0.372(18) 1 d R U P A 2
H47B H 0.1772 -0.0842 0.4989 0.077 Uiso 0.372(18) 1 calc R U P A 2
C48B C 0.3231(10) -0.0358(12) 0.5404(8) 0.064(4) Uani 0.372(18) 1 d R U P A 2
H48B H 0.3449 -0.0721 0.5754 0.077 Uiso 0.372(18) 1 calc R U P A 2
C49B C 0.3907(10) 0.0246(12) 0.5345(8) 0.065(4) Uani 0.372(18) 1 d R U P A 2
H49B H 0.4588 0.0295 0.5656 0.078 Uiso 0.372(18) 1 calc R U P A 2
C50B C 0.3588(10) 0.0779(12) 0.4832(8) 0.066(4) Uani 0.372(18) 1 d R U P A 2
H50B H 0.4051 0.1192 0.4792 0.079 Uiso 0.372(18) 1 calc R U P A 2
C51B C 0.2593(10) 0.0707(12) 0.4377(8) 0.065(4) Uani 0.372(18) 1 d R U P A 2
H51B H 0.2374 0.1071 0.4026 0.078 Uiso 0.372(18) 1 calc R U P A 2
C52B C 0.0825(18) 0.016(4) 0.3959(19) 0.069(6) Uani 0.372(18) 1 d D U P A 2
H52D H 0.0653 -0.0320 0.3710 0.104 Uiso 0.372(18) 1 calc R U P A 2
H52E H 0.0818 0.0591 0.3649 0.104 Uiso 0.372(18) 1 calc R U P A 2
H52F H 0.0293 0.0262 0.4208 0.104 Uiso 0.372(18) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.068(13) . ?
Ir1 C30 2.149(17) . ?
Ir1 C39 2.164(16) . ?
Ir1 C31 2.168(17) . ?
Ir1 C38 2.205(15) . ?
Ir1 S2 2.376(4) . ?
S1 P1 1.958(6) . ?
P1 C6 1.78(2) . ?
P1 C12 1.792(17) . ?
P1 C4 1.807(17) . ?
S2 P2 2.025(6) . ?
P2 C5 1.796(16) . ?
P2 C24 1.803(19) . ?
P2 C18 1.859(17) . ?
N1 C5 1.372(18) . ?
N1 N2 1.377(18) . ?
N2 N3 1.310(18) . ?
N3 C4 1.404(19) . ?
C4 C5 1.36(2) . ?
C6 C11 1.42(3) . ?
C6 C7 1.43(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.38(4) . ?
C9 C10 1.36(4) . ?
C10 C11 1.46(3) . ?
C12 C17 1.40(2) . ?
C12 C13 1.41(2) . ?
C13 C14 1.38(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.43(3) . ?
C16 C17 1.35(2) . ?
C18 C23 1.31(2) . ?
C18 C19 1.39(2) . ?
C19 C20 1.35(3) . ?
C20 C21 1.36(3) . ?
C21 C22 1.42(3) . ?
C22 C23 1.34(3) . ?
C24 C29 1.39(2) . ?
C24 C25 1.44(3) . ?
C25 C26 1.35(3) . ?
C26 C27 1.39(3) . ?
C27 C28 1.37(3) . ?
C28 C29 1.42(3) . ?
C30 C31 1.34(2) . ?
C30 C37 1.59(2) . ?
C31 C32 1.52(2) . ?
C32 C33 1.53(2) . ?
C33 C34 1.55(3) . ?
C34 C35 1.50(3) . ?
C35 C36 1.56(3) . ?
C36 C37 1.51(2) . ?
C38 C39 1.40(2) . ?
C38 C45 1.553(18) . ?
C39 C40 1.54(2) . ?
C40 C41 1.57(2) . ?
C41 C42 1.55(3) . ?
C42 C43 1.52(3) . ?
C43 C44 1.53(2) . ?
C44 C45 1.564(19) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 C52 1.5001(11) . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C46B C47B 1.3900 . ?
C46B C51B 1.3900 . ?
C46B C52B 1.5000(11) . ?
C47B C48B 1.3900 . ?
C48B C49B 1.3900 . ?
C49B C50B 1.3900 . ?
C50B C51B 1.3900 . ?

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
N1 Ir1 C30 154.4(6) . . ?
N1 Ir1 C39 87.3(6) . . ?
C30 Ir1 C39 89.4(7) . . ?
N1 Ir1 C31 169.3(6) . . ?
C30 Ir1 C31 36.1(6) . . ?
C39 Ir1 C31 95.8(6) . . ?
N1 Ir1 C38 85.5(6) . . ?
C30 Ir1 C38 106.7(6) . . ?
C39 Ir1 C38 37.3(6) . . ?
C31 Ir1 C38 90.7(6) . . ?
N1 Ir1 S2 85.4(4) . . ?
C30 Ir1 S2 93.2(4) . . ?
C39 Ir1 S2 168.1(4) . . ?
C31 Ir1 S2 93.1(4) . . ?
C38 Ir1 S2 150.6(5) . . ?
C6 P1 C12 108.4(9) . . ?
C6 P1 C4 103.0(9) . . ?
C12 P1 C4 103.3(7) . . ?
C6 P1 S1 114.3(8) . . ?
C12 P1 S1 112.4(6) . . ?
C4 P1 S1 114.4(6) . . ?
P2 S2 Ir1 103.3(2) . . ?
C5 P2 C24 106.9(8) . . ?
C5 P2 C18 109.0(8) . . ?
C24 P2 C18 111.2(8) . . ?
C5 P2 S2 105.8(5) . . ?
C24 P2 S2 112.0(6) . . ?
C18 P2 S2 111.7(6) . . ?
C5 N1 N2 105.7(12) . . ?
C5 N1 Ir1 129.2(11) . . ?
N2 N1 Ir1 124.9(9) . . ?
N3 N2 N1 110.8(11) . . ?
N2 N3 C4 107.7(13) . . ?
C5 C4 N3 106.5(13) . . ?
C5 C4 P1 134.4(12) . . ?
N3 C4 P1 118.8(12) . . ?
C4 C5 N1 109.2(13) . . ?
C4 C5 P2 135.1(12) . . ?
N1 C5 P2 115.5(12) . . ?
C11 C6 C7 119(2) . . ?
C11 C6 P1 117.2(17) . . ?
C7 C6 P1 123.4(16) . . ?
C8 C7 C6 119(2) . . ?
C7 C8 C9 122(3) . . ?
C10 C9 C8 120(2) . . ?
C9 C10 C11 121(2) . . ?
C6 C11 C10 118(2) . . ?
C17 C12 C13 116.1(16) . . ?
C17 C12 P1 119.7(14) . . ?
C13 C12 P1 124.0(14) . . ?
C14 C13 C12 122.4(17) . . ?
C13 C14 C15 119.6(18) . . ?
C14 C15 C16 119.8(17) . . ?
C17 C16 C15 118.5(17) . . ?
C16 C17 C12 123.5(18) . . ?
C23 C18 C19 121.4(17) . . ?
C23 C18 P2 120.3(14) . . ?
C19 C18 P2 117.8(15) . . ?
C20 C19 C18 118.7(18) . . ?
C19 C20 C21 120.1(19) . . ?
C20 C21 C22 120(2) . . ?
C23 C22 C21 118.5(19) . . ?
C18 C23 C22 121.5(18) . . ?
C29 C24 C25 118.2(18) . . ?
C29 C24 P2 127.0(15) . . ?
C25 C24 P2 114.6(13) . . ?
C26 C25 C24 123.2(18) . . ?
C25 C26 C27 116(2) . . ?
C28 C27 C26 124(2) . . ?
C27 C28 C29 119.6(19) . . ?
C24 C29 C28 118.6(19) . . ?
C31 C30 C37 122.6(17) . . ?
C31 C30 Ir1 72.7(11) . . ?
C37 C30 Ir1 115.6(10) . . ?
C30 C31 C32 125.6(16) . . ?
C30 C31 Ir1 71.1(10) . . ?
C32 C31 Ir1 118.0(11) . . ?
C31 C32 C33 111.0(15) . . ?
C32 C33 C34 115.7(16) . . ?
C35 C34 C33 117.5(17) . . ?
C34 C35 C36 116.3(17) . . ?
C37 C36 C35 115.5(16) . . ?
C36 C37 C30 109.9(13) . . ?
C39 C38 C45 123.7(15) . . ?
C39 C38 Ir1 69.8(9) . . ?
C45 C38 Ir1 122.2(10) . . ?
C38 C39 C40 122.4(15) . . ?
C38 C39 Ir1 73.0(9) . . ?
C40 C39 Ir1 125.0(12) . . ?
C39 C40 C41 113.8(15) . . ?
C42 C41 C40 115.8(15) . . ?
C43 C42 C41 116.4(15) . . ?
C42 C43 C44 113.9(16) . . ?
C43 C44 C45 114.2(14) . . ?
C38 C45 C44 104.6(11) . . ?
C47 C46 C51 120.0 . . ?
C47 C46 C52 116.3(10) . . ?
C51 C46 C52 123.7(10) . . ?
C48 C47 C46 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C46 120.0 . . ?
C47B C46B C51B 120.0 . . ?
C47B C46B C52B 126(2) . . ?
C51B C46B C52B 113(2) . . ?
C46B C47B C48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C50B C51B C46B 120.0 . . ?

_refine_diff_density_max         3.345
_refine_diff_density_min         -3.025
_refine_diff_density_rms         0.242

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1061703'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
'[Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(P(OC6H4)(OPh)2)(P(OPh)3)(H)] '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H50 Ir N3 O6 P4 S2'
_chemical_formula_sum            'C62 H50 Ir N3 O6 P4 S2'
_chemical_formula_weight         1313.25

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.6953(9)
_cell_length_b                   13.0614(7)
_cell_length_c                   27.2428(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.2000(10)
_cell_angle_gamma                90
_cell_volume                     5783.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8221
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.41

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    2.545
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            38487
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13281
_reflns_number_gt                9886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2014/1)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+5.9936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13281
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.26650(2) 0.08993(2) 0.18296(2) 0.03145(6) Uani 1 1 d . . . . .
H1 H 0.310(3) 0.066(4) 0.1462(18) 0.047 Uiso 1 1 d . U . . .
S1 S 0.19165(8) 0.15655(9) 0.24585(5) 0.0400(3) Uani 1 1 d . . . . .
S2 S 0.17409(10) -0.24217(12) 0.36005(6) 0.0574(4) Uani 1 1 d . . . . .
P1 P 0.18157(8) 0.02836(9) 0.28464(5) 0.0315(3) Uani 1 1 d . . . . .
P2 P 0.27679(9) -0.23752(10) 0.33805(5) 0.0392(3) Uani 1 1 d . . . . .
P3 P 0.28169(8) 0.23662(10) 0.14828(5) 0.0374(3) Uani 1 1 d . . . . .
P4 P 0.15762(8) 0.01809(10) 0.12807(5) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.3691(2) 0.2846(2) 0.17640(14) 0.0445(9) Uani 1 1 d . . . . .
O2 O 0.2177(2) 0.3234(3) 0.15249(15) 0.0462(9) Uani 1 1 d . . . . .
O3 O 0.2831(2) 0.2486(3) 0.09065(14) 0.0459(9) Uani 1 1 d . . . . .
O4 O 0.0900(2) -0.0216(3) 0.15641(12) 0.0429(9) Uani 1 1 d . . . . .
O5 O 0.1071(2) 0.0709(3) 0.07734(13) 0.0491(9) Uani 1 1 d . . . . .
O6 O 0.1764(2) -0.0872(3) 0.10316(14) 0.0462(9) Uani 1 1 d . . . . .
N1 N 0.2723(2) -0.0487(3) 0.22340(14) 0.0289(8) Uani 1 1 d . . . . .
N2 N 0.3169(3) -0.1280(3) 0.21370(16) 0.0370(9) Uani 1 1 d . . . . .
N3 N 0.3176(3) -0.1994(3) 0.24885(15) 0.0385(10) Uani 1 1 d . . . . .
C4 C 0.2735(3) -0.1653(3) 0.28126(18) 0.0333(10) Uani 1 1 d . . . . .
C5 C 0.2436(3) -0.0683(3) 0.26492(17) 0.0290(10) Uani 1 1 d . . . . .
C6 C 0.2192(3) 0.0510(4) 0.3515(2) 0.0420(12) Uani 1 1 d . . . . .
C7 C 0.2925(4) 0.1025(5) 0.3675(2) 0.0576(16) Uani 1 1 d . . . . .
H7 H 0.3213 0.1263 0.3444 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3224(4) 0.1182(6) 0.4187(3) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.3720 0.1523 0.4301 0.091 Uiso 1 1 calc R U . . .
C9 C 0.2792(5) 0.0837(6) 0.4527(3) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.3002 0.0942 0.4870 0.088 Uiso 1 1 calc R U . . .
C10 C 0.2073(5) 0.0354(5) 0.4370(2) 0.0685(19) Uani 1 1 d . . . . .
H10 H 0.1778 0.0142 0.4603 0.082 Uiso 1 1 calc R U . . .
C11 C 0.1769(4) 0.0170(5) 0.3864(2) 0.0536(15) Uani 1 1 d . . . . .
H11 H 0.1277 -0.0185 0.3757 0.064 Uiso 1 1 calc R U . . .
C12 C 0.0758(3) -0.0134(4) 0.27516(18) 0.0345(11) Uani 1 1 d . . . . .
C13 C 0.0184(4) 0.0562(5) 0.2811(3) 0.0657(18) Uani 1 1 d . . . . .
H13 H 0.0342 0.1236 0.2890 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0631(4) 0.0286(6) 0.2756(3) 0.086(2) Uani 1 1 d . . . . .
H14 H -0.1015 0.0766 0.2808 0.103 Uiso 1 1 calc R U . . .
C15 C -0.0863(4) -0.0676(6) 0.2628(3) 0.071(2) Uani 1 1 d . . . . .
H15 H -0.1413 -0.0860 0.2585 0.085 Uiso 1 1 calc R U . . .
C16 C -0.0305(4) -0.1388(5) 0.2559(2) 0.0611(17) Uani 1 1 d . . . . .
H16 H -0.0474 -0.2057 0.2475 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0515(3) -0.1121(4) 0.2615(2) 0.0439(13) Uani 1 1 d . . . . .
H17 H 0.0896 -0.1603 0.2560 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3614(4) -0.1764(4) 0.3824(2) 0.0473(14) Uani 1 1 d . . . . .
C19 C 0.4295(4) -0.1397(5) 0.3671(3) 0.0619(17) Uani 1 1 d . . . . .
H19 H 0.4299 -0.1410 0.3330 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4970(5) -0.1011(5) 0.4013(3) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.5435 -0.0792 0.3910 0.097 Uiso 1 1 calc R U . . .
C21 C 0.4929(6) -0.0963(6) 0.4520(4) 0.095(3) Uani 1 1 d . . . . .
H21 H 0.5372 -0.0698 0.4757 0.114 Uiso 1 1 calc R U . . .
C22 C 0.4252(6) -0.1298(6) 0.4672(3) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.4240 -0.1262 0.5012 0.104 Uiso 1 1 calc R U . . .
C23 C 0.3574(4) -0.1697(5) 0.4325(2) 0.0640(18) Uani 1 1 d . . . . .
H23 H 0.3107 -0.1911 0.4428 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3145(3) -0.3649(4) 0.32825(19) 0.0406(12) Uani 1 1 d . . . . .
C25 C 0.2666(4) -0.4484(4) 0.3336(2) 0.0559(15) Uani 1 1 d . . . . .
H25 H 0.2145 -0.4389 0.3396 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2964(5) -0.5464(5) 0.3301(3) 0.072(2) Uani 1 1 d . . . . .
H26 H 0.2641 -0.6025 0.3341 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3722(5) -0.5617(5) 0.3210(3) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.3918 -0.6278 0.3191 0.088 Uiso 1 1 calc R U . . .
C28 C 0.4194(4) -0.4796(5) 0.3146(3) 0.0687(19) Uani 1 1 d . . . . .
H28 H 0.4710 -0.4901 0.3081 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3912(4) -0.3821(4) 0.3178(2) 0.0567(16) Uani 1 1 d . . . . .
H29 H 0.4236 -0.3268 0.3129 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4087(3) 0.2313(4) 0.2207(2) 0.0388(12) Uani 1 1 d . . . . .
C31 C 0.3763(3) 0.1393(4) 0.2311(2) 0.0379(11) Uani 1 1 d . . . . .
C32 C 0.4205(3) 0.0902(5) 0.2739(2) 0.0510(14) Uani 1 1 d . . . . .
H32 H 0.4023 0.0268 0.2825 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4906(4) 0.1320(6) 0.3044(3) 0.0647(18) Uani 1 1 d . . . . .
H33 H 0.5187 0.0969 0.3328 0.078 Uiso 1 1 calc R U . . .
C34 C 0.5184(3) 0.2254(5) 0.2923(2) 0.0605(17) Uani 1 1 d . . . . .
H34 H 0.5649 0.2545 0.3130 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4779(3) 0.2757(5) 0.2501(2) 0.0506(14) Uani 1 1 d . . . . .
H35 H 0.4967 0.3387 0.2414 0.061 Uiso 1 1 calc R U . . .
C36 C 0.2267(3) 0.4273(4) 0.1409(2) 0.0437(13) Uani 1 1 d . . . . .
C37 C 0.1926(5) 0.4613(5) 0.0942(3) 0.082(2) Uani 1 1 d . . . . .
H37 H 0.1661 0.4169 0.0690 0.098 Uiso 1 1 calc R U . . .
C38 C 0.1986(8) 0.5661(7) 0.0852(4) 0.129(4) Uani 1 1 d . . . . .
H38 H 0.1757 0.5923 0.0533 0.155 Uiso 1 1 calc R U . . .
C39 C 0.2375(7) 0.6303(6) 0.1224(5) 0.119(4) Uani 1 1 d . . . . .
H39 H 0.2420 0.6996 0.1157 0.143 Uiso 1 1 calc R U . . .
C40 C 0.2694(5) 0.5937(6) 0.1686(4) 0.094(3) Uani 1 1 d . . . . .
H40 H 0.2940 0.6382 0.1943 0.113 Uiso 1 1 calc R U . . .
C41 C 0.2660(4) 0.4886(5) 0.1786(2) 0.0610(17) Uani 1 1 d . . . . .
H41 H 0.2901 0.4622 0.2102 0.073 Uiso 1 1 calc R U . . .
C42 C 0.3335(3) 0.1967(4) 0.0636(2) 0.0426(12) Uani 1 1 d . . . . .
C43 C 0.4122(4) 0.1660(5) 0.0847(2) 0.0571(15) Uani 1 1 d . . . . .
H43 H 0.4338 0.1737 0.1191 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4592(4) 0.1234(5) 0.0543(3) 0.0683(19) Uani 1 1 d . . . . .
H44 H 0.5127 0.1020 0.0682 0.082 Uiso 1 1 calc R U . . .
C45 C 0.4267(5) 0.1127(5) 0.0036(3) 0.072(2) Uani 1 1 d . . . . .
H45 H 0.4592 0.0879 -0.0173 0.086 Uiso 1 1 calc R U . . .
C46 C 0.3477(6) 0.1380(6) -0.0160(3) 0.084(2) Uani 1 1 d . . . . .
H46 H 0.3251 0.1265 -0.0500 0.100 Uiso 1 1 calc R U . . .
C47 C 0.2997(4) 0.1809(5) 0.0139(2) 0.0694(19) Uani 1 1 d . . . . .
H47 H 0.2452 0.1986 0.0001 0.083 Uiso 1 1 calc R U . . .
C48 C 0.0222(3) -0.0845(4) 0.13535(19) 0.0447(13) Uani 1 1 d . . . . .
C49 C 0.0326(4) -0.1885(5) 0.1340(2) 0.0566(16) Uani 1 1 d . . . . .
H49 H 0.0845 -0.2178 0.1441 0.068 Uiso 1 1 calc R U . . .
C50 C -0.0368(5) -0.2487(5) 0.1170(3) 0.0702(19) Uani 1 1 d . . . . .
H50 H -0.0313 -0.3194 0.1153 0.084 Uiso 1 1 calc R U . . .
C51 C -0.1129(5) -0.2054(6) 0.1028(3) 0.077(2) Uani 1 1 d . . . . .
H51 H -0.1590 -0.2468 0.0924 0.092 Uiso 1 1 calc R U . . .
C52 C -0.1216(4) -0.1020(6) 0.1037(3) 0.073(2) Uani 1 1 d . . . . .
H52 H -0.1734 -0.0728 0.0931 0.088 Uiso 1 1 calc R U . . .
C53 C -0.0532(4) -0.0398(5) 0.1204(2) 0.0576(16) Uani 1 1 d . . . . .
H53 H -0.0589 0.0309 0.1214 0.069 Uiso 1 1 calc R U . . .
C54 C 0.0675(3) 0.1656(4) 0.0714(2) 0.0447(13) Uani 1 1 d . . . . .
C55 C 0.0474(4) 0.2019(6) 0.0236(2) 0.0701(19) Uani 1 1 d . . . . .
H55 H 0.0609 0.1650 -0.0026 0.084 Uiso 1 1 calc R U . . .
C56 C 0.0064(6) 0.2947(7) 0.0141(3) 0.105(3) Uani 1 1 d . . . . .
H56 H -0.0076 0.3206 -0.0185 0.126 Uiso 1 1 calc R U . . .
C57 C -0.0132(5) 0.3482(7) 0.0532(3) 0.097(3) Uani 1 1 d . . . . .
H57 H -0.0402 0.4107 0.0470 0.116 Uiso 1 1 calc R U . . .
C58 C 0.0067(4) 0.3102(5) 0.1008(3) 0.0658(18) Uani 1 1 d . . . . .
H58 H -0.0073 0.3465 0.1270 0.079 Uiso 1 1 calc R U . . .
C59 C 0.0478(3) 0.2174(4) 0.1106(2) 0.0489(14) Uani 1 1 d . . . . .
H59 H 0.0616 0.1911 0.1432 0.059 Uiso 1 1 calc R U . . .
C60 C 0.2255(4) -0.0975(4) 0.0680(2) 0.0518(15) Uani 1 1 d . . . . .
C61 C 0.3081(5) -0.1150(4) 0.0850(3) 0.0640(18) Uani 1 1 d . . . . .
H61 H 0.3316 -0.1175 0.1193 0.077 Uiso 1 1 calc R U . . .
C62 C 0.3552(6) -0.1286(6) 0.0508(4) 0.097(3) Uani 1 1 d . . . . .
H62 H 0.4112 -0.1409 0.0622 0.116 Uiso 1 1 calc R U . . .
C63 C 0.3227(9) -0.1248(7) 0.0016(5) 0.121(4) Uani 1 1 d . . . . .
H63 H 0.3563 -0.1325 -0.0211 0.145 Uiso 1 1 calc R U . . .
C64 C 0.2406(9) -0.1095(7) -0.0159(3) 0.118(4) Uani 1 1 d . . . . .
H64 H 0.2182 -0.1090 -0.0505 0.141 Uiso 1 1 calc R U . . .
C65 C 0.1889(6) -0.0944(5) 0.0178(3) 0.087(2) Uani 1 1 d . . . . .
H65 H 0.1328 -0.0829 0.0065 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C31 2.098(5) . ?
Ir1 N1 2.110(3) . ?
Ir1 P3 2.1765(12) . ?
Ir1 P4 2.2759(13) . ?
Ir1 S1 2.4963(13) . ?
Ir1 H1 1.40(5) . ?
S1 P1 2.0073(18) . ?
S2 P2 1.942(2) . ?
P1 C5 1.791(4) . ?
P1 C12 1.809(5) . ?
P1 C6 1.811(5) . ?
P2 C4 1.802(5) . ?
P2 C24 1.820(5) . ?
P2 C18 1.820(6) . ?
P3 O2 1.580(4) . ?
P3 O3 1.584(4) . ?
P3 O1 1.612(4) . ?
P4 O4 1.593(4) . ?
P4 O6 1.596(4) . ?
P4 O5 1.601(4) . ?
O1 C30 1.419(6) . ?
O2 C36 1.408(6) . ?
O3 C42 1.411(6) . ?
O4 C48 1.410(6) . ?
O5 C54 1.395(6) . ?
O6 C60 1.403(7) . ?
N1 N2 1.337(5) . ?
N1 C5 1.350(6) . ?
N2 N3 1.335(5) . ?
N3 C4 1.348(6) . ?
C4 C5 1.397(6) . ?
C6 C7 1.376(8) . ?
C6 C11 1.379(8) . ?
C7 C8 1.385(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.337(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.357(7) . ?
C12 C17 1.378(7) . ?
C13 C14 1.382(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.338(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.383(8) . ?
C18 C19 1.384(8) . ?
C19 C20 1.384(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.379(8) . ?
C24 C29 1.394(8) . ?
C25 C26 1.384(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.364(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.373(7) . ?
C30 C35 1.376(7) . ?
C31 C32 1.387(7) . ?
C32 C33 1.382(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.345(9) . ?
C36 C41 1.348(8) . ?
C37 C38 1.399(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.361(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.338(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.402(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.360(8) . ?
C42 C43 1.368(8) . ?
C43 C44 1.381(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.345(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(9) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.364(8) . ?
C48 C49 1.371(8) . ?
C49 C50 1.389(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.363(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.359(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.390(8) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.355(8) . ?
C54 C59 1.366(8) . ?
C55 C56 1.386(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.374(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.357(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.388(8) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C65 1.363(9) . ?
C60 C61 1.371(9) . ?
C61 C62 1.359(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.329(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.359(14) . ?
C63 H63 0.9300 . ?
C64 C65 1.411(13) . ?
C64 H64 0.9300 . ?
C65 H65 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
C31 Ir1 N1 90.47(17) . . ?
C31 Ir1 P3 80.14(15) . . ?
N1 Ir1 P3 170.39(11) . . ?
C31 Ir1 P4 172.15(14) . . ?
N1 Ir1 P4 85.63(11) . . ?
P3 Ir1 P4 103.44(5) . . ?
C31 Ir1 S1 88.10(14) . . ?
N1 Ir1 S1 84.91(10) . . ?
P3 Ir1 S1 96.74(5) . . ?
P4 Ir1 S1 98.32(5) . . ?
C31 Ir1 H1 90(2) . . ?
N1 Ir1 H1 102(2) . . ?
P3 Ir1 H1 76(2) . . ?
P4 Ir1 H1 84(2) . . ?
S1 Ir1 H1 173(2) . . ?
P1 S1 Ir1 100.71(6) . . ?
C5 P1 C12 110.9(2) . . ?
C5 P1 C6 109.0(2) . . ?
C12 P1 C6 107.2(2) . . ?
C5 P1 S1 107.83(16) . . ?
C12 P1 S1 111.87(17) . . ?
C6 P1 S1 110.00(19) . . ?
C4 P2 C24 107.2(2) . . ?
C4 P2 C18 102.0(2) . . ?
C24 P2 C18 104.9(2) . . ?
C4 P2 S2 115.18(17) . . ?
C24 P2 S2 112.07(19) . . ?
C18 P2 S2 114.5(2) . . ?
O2 P3 O3 99.5(2) . . ?
O2 P3 O1 103.89(19) . . ?
O3 P3 O1 102.46(19) . . ?
O2 P3 Ir1 116.91(14) . . ?
O3 P3 Ir1 123.15(15) . . ?
O1 P3 Ir1 108.58(14) . . ?
O4 P4 O6 98.96(19) . . ?
O4 P4 O5 105.4(2) . . ?
O6 P4 O5 96.9(2) . . ?
O4 P4 Ir1 111.33(14) . . ?
O6 P4 Ir1 115.45(15) . . ?
O5 P4 Ir1 125.02(15) . . ?
C30 O1 P3 114.1(3) . . ?
C36 O2 P3 124.5(3) . . ?
C42 O3 P3 128.0(3) . . ?
C48 O4 P4 125.7(3) . . ?
C54 O5 P4 128.6(3) . . ?
C60 O6 P4 125.1(3) . . ?
N2 N1 C5 109.8(4) . . ?
N2 N1 Ir1 121.5(3) . . ?
C5 N1 Ir1 128.1(3) . . ?
N3 N2 N1 108.3(4) . . ?
N2 N3 C4 108.8(4) . . ?
N3 C4 C5 107.4(4) . . ?
N3 C4 P2 118.4(3) . . ?
C5 C4 P2 133.4(4) . . ?
N1 C5 C4 105.7(4) . . ?
N1 C5 P1 117.2(3) . . ?
C4 C5 P1 137.1(4) . . ?
C7 C6 C11 119.8(5) . . ?
C7 C6 P1 118.5(5) . . ?
C11 C6 P1 121.7(4) . . ?
C6 C7 C8 118.7(6) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.7(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C13 C12 C17 119.1(5) . . ?
C13 C12 P1 118.3(4) . . ?
C17 C12 P1 122.5(4) . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.2(5) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C23 C18 C19 120.3(6) . . ?
C23 C18 P2 118.5(5) . . ?
C19 C18 P2 121.1(5) . . ?
C20 C19 C18 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 117.8(8) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 121.1(7) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 118.5(7) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C29 118.4(5) . . ?
C25 C24 P2 118.7(4) . . ?
C29 C24 P2 122.9(4) . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C35 124.5(5) . . ?
C31 C30 O1 118.5(4) . . ?
C35 C30 O1 117.1(5) . . ?
C30 C31 C32 114.9(5) . . ?
C30 C31 Ir1 117.9(4) . . ?
C32 C31 Ir1 127.2(4) . . ?
C33 C32 C31 122.4(6) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 118.5(6) . . ?
C34 C35 H35 120.7 . . ?
C30 C35 H35 120.7 . . ?
C37 C36 C41 123.5(6) . . ?
C37 C36 O2 119.0(5) . . ?
C41 C36 O2 117.4(5) . . ?
C36 C37 C38 117.2(8) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 H37 121.4 . . ?
C39 C38 C37 120.9(9) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 120.0(8) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.5(8) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 117.9(7) . . ?
C36 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C47 C42 C43 120.9(6) . . ?
C47 C42 O3 115.6(5) . . ?
C43 C42 O3 123.4(5) . . ?
C42 C43 C44 119.3(6) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.1(7) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.9(7) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C42 C47 C46 118.9(7) . . ?
C42 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C53 C48 C49 122.0(5) . . ?
C53 C48 O4 118.2(5) . . ?
C49 C48 O4 119.6(5) . . ?
C48 C49 C50 118.0(6) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
C51 C50 C49 120.8(7) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.3(7) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 118.7(6) . . ?
C48 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C55 C54 C59 121.8(6) . . ?
C55 C54 O5 115.4(5) . . ?
C59 C54 O5 122.8(5) . . ?
C54 C55 C56 119.3(7) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C57 C56 C55 119.6(7) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C56 120.4(7) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.3(7) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 118.6(6) . . ?
C54 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C65 C60 C61 122.0(7) . . ?
C65 C60 O6 119.0(7) . . ?
C61 C60 O6 119.0(6) . . ?
C62 C61 C60 119.0(8) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C63 C62 C61 121.3(10) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 120.4(10) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 120.6(10) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C60 C65 C64 116.7(9) . . ?
C60 C65 H65 121.7 . . ?
C64 C65 H65 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P3 O1 C30 115.7(3) . . . . ?
O3 P3 O1 C30 -141.1(3) . . . . ?
Ir1 P3 O1 C30 -9.4(3) . . . . ?
O3 P3 O2 C36 -57.5(5) . . . . ?
O1 P3 O2 C36 47.9(5) . . . . ?
Ir1 P3 O2 C36 167.5(4) . . . . ?
O2 P3 O3 C42 175.2(4) . . . . ?
O1 P3 O3 C42 68.6(4) . . . . ?
Ir1 P3 O3 C42 -53.7(4) . . . . ?
O6 P4 O4 C48 -46.8(5) . . . . ?
O5 P4 O4 C48 53.0(5) . . . . ?
Ir1 P4 O4 C48 -168.7(4) . . . . ?
O4 P4 O5 C54 75.3(5) . . . . ?
O6 P4 O5 C54 176.6(4) . . . . ?
Ir1 P4 O5 C54 -55.6(5) . . . . ?
O4 P4 O6 C60 171.9(5) . . . . ?
O5 P4 O6 C60 65.0(5) . . . . ?
Ir1 P4 O6 C60 -69.2(5) . . . . ?
C5 N1 N2 N3 -0.1(5) . . . . ?
Ir1 N1 N2 N3 172.2(3) . . . . ?
N1 N2 N3 C4 -0.3(5) . . . . ?
N2 N3 C4 C5 0.5(5) . . . . ?
N2 N3 C4 P2 -170.7(3) . . . . ?
C24 P2 C4 N3 -18.3(5) . . . . ?
C18 P2 C4 N3 91.6(4) . . . . ?
S2 P2 C4 N3 -143.8(3) . . . . ?
C24 P2 C4 C5 173.3(5) . . . . ?
C18 P2 C4 C5 -76.8(5) . . . . ?
S2 P2 C4 C5 47.8(5) . . . . ?
N2 N1 C5 C4 0.4(5) . . . . ?
Ir1 N1 C5 C4 -171.2(3) . . . . ?
N2 N1 C5 P1 -179.8(3) . . . . ?
Ir1 N1 C5 P1 8.6(5) . . . . ?
N3 C4 C5 N1 -0.5(5) . . . . ?
P2 C4 C5 N1 168.8(4) . . . . ?
N3 C4 C5 P1 179.7(4) . . . . ?
P2 C4 C5 P1 -11.0(8) . . . . ?
C12 P1 C5 N1 110.8(4) . . . . ?
C6 P1 C5 N1 -131.4(4) . . . . ?
S1 P1 C5 N1 -12.0(4) . . . . ?
C12 P1 C5 C4 -69.4(6) . . . . ?
C6 P1 C5 C4 48.4(6) . . . . ?
S1 P1 C5 C4 167.8(5) . . . . ?
C5 P1 C6 C7 72.6(5) . . . . ?
C12 P1 C6 C7 -167.3(4) . . . . ?
S1 P1 C6 C7 -45.4(5) . . . . ?
C5 P1 C6 C11 -106.6(5) . . . . ?
C12 P1 C6 C11 13.5(5) . . . . ?
S1 P1 C6 C11 135.3(4) . . . . ?
C11 C6 C7 C8 0.5(9) . . . . ?
P1 C6 C7 C8 -178.7(5) . . . . ?
C6 C7 C8 C9 -0.6(10) . . . . ?
C7 C8 C9 C10 -0.6(11) . . . . ?
C8 C9 C10 C11 1.9(11) . . . . ?
C9 C10 C11 C6 -2.0(10) . . . . ?
C7 C6 C11 C10 0.7(9) . . . . ?
P1 C6 C11 C10 179.9(5) . . . . ?
C5 P1 C12 C13 -170.4(5) . . . . ?
C6 P1 C12 C13 70.7(5) . . . . ?
S1 P1 C12 C13 -49.9(5) . . . . ?
C5 P1 C12 C17 8.6(5) . . . . ?
C6 P1 C12 C17 -110.3(4) . . . . ?
S1 P1 C12 C17 129.1(4) . . . . ?
C17 C12 C13 C14 2.6(10) . . . . ?
P1 C12 C13 C14 -178.4(6) . . . . ?
C12 C13 C14 C15 -1.9(12) . . . . ?
C13 C14 C15 C16 1.1(13) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C13 C12 C17 C16 -2.3(8) . . . . ?
P1 C12 C17 C16 178.7(4) . . . . ?
C15 C16 C17 C12 1.5(9) . . . . ?
C4 P2 C18 C23 146.3(4) . . . . ?
C24 P2 C18 C23 -102.0(5) . . . . ?
S2 P2 C18 C23 21.3(5) . . . . ?
C4 P2 C18 C19 -35.4(5) . . . . ?
C24 P2 C18 C19 76.3(5) . . . . ?
S2 P2 C18 C19 -160.5(4) . . . . ?
C23 C18 C19 C20 3.8(9) . . . . ?
P2 C18 C19 C20 -174.4(5) . . . . ?
C18 C19 C20 C21 -2.6(10) . . . . ?
C19 C20 C21 C22 0.9(11) . . . . ?
C20 C21 C22 C23 -0.3(12) . . . . ?
C19 C18 C23 C22 -3.1(9) . . . . ?
P2 C18 C23 C22 175.1(5) . . . . ?
C21 C22 C23 C18 1.4(11) . . . . ?
C4 P2 C24 C25 -123.1(5) . . . . ?
C18 P2 C24 C25 129.0(5) . . . . ?
S2 P2 C24 C25 4.2(5) . . . . ?
C4 P2 C24 C29 59.9(5) . . . . ?
C18 P2 C24 C29 -48.0(5) . . . . ?
S2 P2 C24 C29 -172.8(4) . . . . ?
C29 C24 C25 C26 2.0(9) . . . . ?
P2 C24 C25 C26 -175.2(5) . . . . ?
C24 C25 C26 C27 -0.6(11) . . . . ?
C25 C26 C27 C28 -0.7(11) . . . . ?
C26 C27 C28 C29 0.5(11) . . . . ?
C27 C28 C29 C24 0.9(10) . . . . ?
C25 C24 C29 C28 -2.2(9) . . . . ?
P2 C24 C29 C28 174.9(5) . . . . ?
P3 O1 C30 C31 9.0(6) . . . . ?
P3 O1 C30 C35 -171.6(4) . . . . ?
C35 C30 C31 C32 -1.9(8) . . . . ?
O1 C30 C31 C32 177.5(4) . . . . ?
C35 C30 C31 Ir1 176.8(4) . . . . ?
O1 C30 C31 Ir1 -3.9(6) . . . . ?
C30 C31 C32 C33 1.5(8) . . . . ?
Ir1 C31 C32 C33 -177.0(5) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C32 C33 C34 C35 -1.2(10) . . . . ?
C33 C34 C35 C30 0.8(9) . . . . ?
C31 C30 C35 C34 0.8(8) . . . . ?
O1 C30 C35 C34 -178.6(5) . . . . ?
P3 O2 C36 C37 93.2(6) . . . . ?
P3 O2 C36 C41 -90.1(6) . . . . ?
C41 C36 C37 C38 -0.3(12) . . . . ?
O2 C36 C37 C38 176.2(7) . . . . ?
C36 C37 C38 C39 0.0(16) . . . . ?
C37 C38 C39 C40 -1.2(18) . . . . ?
C38 C39 C40 C41 2.6(16) . . . . ?
C37 C36 C41 C40 1.6(10) . . . . ?
O2 C36 C41 C40 -174.9(6) . . . . ?
C39 C40 C41 C36 -2.8(12) . . . . ?
P3 O3 C42 C47 149.2(5) . . . . ?
P3 O3 C42 C43 -32.5(7) . . . . ?
C47 C42 C43 C44 3.5(9) . . . . ?
O3 C42 C43 C44 -174.6(5) . . . . ?
C42 C43 C44 C45 0.2(10) . . . . ?
C43 C44 C45 C46 -3.9(11) . . . . ?
C44 C45 C46 C47 4.0(12) . . . . ?
C43 C42 C47 C46 -3.5(10) . . . . ?
O3 C42 C47 C46 174.8(6) . . . . ?
C45 C46 C47 C42 -0.4(12) . . . . ?
P4 O4 C48 C53 -102.0(6) . . . . ?
P4 O4 C48 C49 82.9(6) . . . . ?
C53 C48 C49 C50 -0.3(9) . . . . ?
O4 C48 C49 C50 174.5(5) . . . . ?
C48 C49 C50 C51 -0.9(10) . . . . ?
C49 C50 C51 C52 1.9(11) . . . . ?
C50 C51 C52 C53 -1.7(12) . . . . ?
C49 C48 C53 C52 0.5(9) . . . . ?
O4 C48 C53 C52 -174.4(5) . . . . ?
C51 C52 C53 C48 0.5(11) . . . . ?
P4 O5 C54 C55 164.2(5) . . . . ?
P4 O5 C54 C59 -17.7(8) . . . . ?
C59 C54 C55 C56 0.7(11) . . . . ?
O5 C54 C55 C56 178.8(7) . . . . ?
C54 C55 C56 C57 -0.1(14) . . . . ?
C55 C56 C57 C58 -0.5(15) . . . . ?
C56 C57 C58 C59 0.6(13) . . . . ?
C55 C54 C59 C58 -0.6(9) . . . . ?
O5 C54 C59 C58 -178.6(5) . . . . ?
C57 C58 C59 C54 -0.1(10) . . . . ?
P4 O6 C60 C65 -92.8(6) . . . . ?
P4 O6 C60 C61 90.1(6) . . . . ?
C65 C60 C61 C62 0.7(9) . . . . ?
O6 C60 C61 C62 177.7(5) . . . . ?
C60 C61 C62 C63 0.3(11) . . . . ?
C61 C62 C63 C64 -1.7(15) . . . . ?
C62 C63 C64 C65 2.0(16) . . . . ?
C61 C60 C65 C64 -0.4(10) . . . . ?
O6 C60 C65 C64 -177.4(6) . . . . ?
C63 C64 C65 C60 -0.9(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23 S2 0.93 2.89 3.376(7) 113.6 .
C25 H25 S2 0.93 2.75 3.266(6) 116.3 .
C43 H43 O1 0.93 2.54 3.159(7) 124.0 .
C61 H61 N2 0.93 2.64 3.481(8) 150.5 .

_refine_diff_density_max         1.966
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.108

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1061704'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(PPh3)2O2] '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H50 Ir N3 O2 P4 S2, 1.0(C D2 Cl2)'
_chemical_formula_sum            'C63 H50 Cl2 D2 Ir N3 O2 P4 S2'
_chemical_formula_weight         1336.19

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'
D D 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   14.3017(3)
_cell_length_b                   23.0762(6)
_cell_length_c                   18.2448(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.0060(10)
_cell_angle_gamma                90
_cell_volume                     5910.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.06

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    2.574
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_T_max  0.6901
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            37659
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13468
_reflns_number_gt                9489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²] 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_extinction_coef       .
_refine_ls_number_reflns         13468
_refine_ls_number_parameters     751
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.25725(2) 0.33661(2) 0.67416(2) 0.03817(7) Uani 1 1 d . . . . .
S1 S 0.28137(9) 0.38428(6) 0.79397(7) 0.0493(3) Uani 1 1 d . . . . .
S2 S 0.69168(12) 0.31629(8) 0.87278(10) 0.0789(5) Uani 1 1 d . . . . .
P1 P 0.42356(9) 0.36902(6) 0.81956(6) 0.0436(3) Uani 1 1 d . . . . .
P2 P 0.61981(9) 0.24528(7) 0.84908(7) 0.0510(3) Uani 1 1 d . . . . .
P3 P 0.14744(9) 0.26730(6) 0.69247(7) 0.0457(3) Uani 1 1 d . . . . .
P4 P 0.15499(9) 0.40593(5) 0.61287(6) 0.0417(3) Uani 1 1 d . . . . .
O1 O 0.3606(2) 0.36756(16) 0.62079(19) 0.0547(9) Uani 1 1 d . . . . .
O2 O 0.3022(3) 0.32339(16) 0.57710(18) 0.0554(9) Uani 1 1 d . . . . .
N1 N 0.3681(3) 0.28278(16) 0.72360(19) 0.0385(8) Uani 1 1 d . . . . .
N2 N 0.3868(3) 0.23060(18) 0.7005(2) 0.0488(10) Uani 1 1 d . . . . .
N3 N 0.4714(3) 0.21291(19) 0.7391(2) 0.0524(10) Uani 1 1 d . . . . .
C4 C 0.5061(3) 0.2554(2) 0.7877(2) 0.0452(11) Uani 1 1 d . . . . .
C5 C 0.4406(3) 0.3003(2) 0.7787(2) 0.0400(10) Uani 1 1 d . . . . .
C6 C 0.4606(4) 0.3660(2) 0.9193(2) 0.0500(12) Uani 1 1 d . . . . .
C7 C 0.5198(6) 0.4060(3) 0.9589(3) 0.095(2) Uani 1 1 d . . . . .
H7 H 0.5443 0.4362 0.9346 0.114 Uiso 1 1 calc R U . . .
C8 C 0.5432(8) 0.4009(4) 1.0361(4) 0.133(4) Uani 1 1 d . . . . .
H8 H 0.5840 0.4280 1.0633 0.159 Uiso 1 1 calc R U . . .
C9 C 0.5076(6) 0.3569(4) 1.0731(4) 0.095(2) Uani 1 1 d . . . . .
H9 H 0.5231 0.3545 1.1249 0.114 Uiso 1 1 calc R U . . .
C10 C 0.4504(5) 0.3176(3) 1.0340(3) 0.0798(19) Uani 1 1 d . . . . .
H10 H 0.4262 0.2874 1.0586 0.096 Uiso 1 1 calc R U . . .
C11 C 0.4270(5) 0.3216(3) 0.9571(3) 0.0693(16) Uani 1 1 d . . . . .
H11 H 0.3876 0.2937 0.9305 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4882(4) 0.4255(2) 0.7827(3) 0.0554(13) Uani 1 1 d . . . . .
C13 C 0.4645(5) 0.4825(3) 0.7931(4) 0.0791(19) Uani 1 1 d . . . . .
H13 H 0.4155 0.4910 0.8183 0.095 Uiso 1 1 calc R U . . .
C14 C 0.5132(7) 0.5274(3) 0.7663(5) 0.102(3) Uani 1 1 d . . . . .
H14 H 0.4985 0.5658 0.7749 0.123 Uiso 1 1 calc R U . . .
C15 C 0.5845(7) 0.5143(4) 0.7264(5) 0.110(3) Uani 1 1 d . . . . .
H15 H 0.6168 0.5438 0.7069 0.132 Uiso 1 1 calc R U . . .
C16 C 0.6061(6) 0.4581(4) 0.7163(5) 0.106(3) Uani 1 1 d . . . . .
H16 H 0.6543 0.4495 0.6903 0.128 Uiso 1 1 calc R U . . .
C17 C 0.5583(5) 0.4129(3) 0.7437(3) 0.0753(18) Uani 1 1 d . . . . .
H17 H 0.5739 0.3746 0.7356 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5920(4) 0.2090(3) 0.9302(3) 0.0588(14) Uani 1 1 d . . . . .
C19 C 0.5174(5) 0.1709(3) 0.9255(4) 0.0782(19) Uani 1 1 d . . . . .
H19 H 0.4825 0.1607 0.8789 0.094 Uiso 1 1 calc R U . . .
C20 C 0.4935(5) 0.1475(4) 0.9899(5) 0.101(3) Uani 1 1 d . . . . .
H20 H 0.4420 0.1224 0.9870 0.121 Uiso 1 1 calc R U . . .
C21 C 0.5473(6) 0.1622(4) 1.0571(4) 0.104(3) Uani 1 1 d . . . . .
H21 H 0.5316 0.1471 1.1005 0.125 Uiso 1 1 calc R U . . .
C22 C 0.6220(6) 0.1976(4) 1.0625(4) 0.103(3) Uani 1 1 d . . . . .
H22 H 0.6587 0.2061 1.1091 0.123 Uiso 1 1 calc R U . . .
C23 C 0.6444(5) 0.2215(3) 0.9996(3) 0.084(2) Uani 1 1 d . . . . .
H23 H 0.6960 0.2466 1.0039 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6784(3) 0.1936(3) 0.7981(3) 0.0522(12) Uani 1 1 d . . . . .
C25 C 0.7230(6) 0.2143(3) 0.7441(4) 0.097(2) Uani 1 1 d . . . . .
H25 H 0.7243 0.2539 0.7350 0.116 Uiso 1 1 calc R U . . .
C26 C 0.7663(7) 0.1762(4) 0.7027(5) 0.115(3) Uani 1 1 d . . . . .
H26 H 0.7958 0.1908 0.6654 0.138 Uiso 1 1 calc R U . . .
C27 C 0.7676(6) 0.1189(4) 0.7143(5) 0.097(2) Uani 1 1 d . . . . .
H27 H 0.7964 0.0940 0.6853 0.116 Uiso 1 1 calc R U . . .
C28 C 0.7257(6) 0.0984(3) 0.7696(5) 0.097(2) Uani 1 1 d . . . . .
H28 H 0.7262 0.0588 0.7795 0.117 Uiso 1 1 calc R U . . .
C29 C 0.6818(5) 0.1364(3) 0.8117(4) 0.0788(18) Uani 1 1 d . . . . .
H29 H 0.6542 0.1218 0.8501 0.095 Uiso 1 1 calc R U . . .
C30 C 0.0322(4) 0.2898(2) 0.7142(3) 0.0559(13) Uani 1 1 d . . . . .
C31 C -0.0416(4) 0.3060(3) 0.6577(4) 0.0667(16) Uani 1 1 d . . . . .
H31 H -0.0361 0.3002 0.6083 0.080 Uiso 1 1 calc R U . . .
C32 C -0.1240(5) 0.3310(3) 0.6735(4) 0.084(2) Uani 1 1 d . . . . .
H32 H -0.1725 0.3425 0.6347 0.100 Uiso 1 1 calc R U . . .
C33 C -0.1337(5) 0.3384(3) 0.7442(5) 0.097(3) Uani 1 1 d . . . . .
H33 H -0.1886 0.3558 0.7542 0.116 Uiso 1 1 calc R U . . .
C34 C -0.0626(5) 0.3205(3) 0.8031(4) 0.089(2) Uani 1 1 d . . . . .
H34 H -0.0710 0.3241 0.8523 0.107 Uiso 1 1 calc R U . . .
C35 C 0.0199(4) 0.2976(3) 0.7874(3) 0.0686(16) Uani 1 1 d . . . . .
H35 H 0.0687 0.2870 0.8265 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1921(3) 0.2156(2) 0.7675(3) 0.0507(12) Uani 1 1 d . . . . .
C37 C 0.2333(4) 0.2363(3) 0.8373(3) 0.0587(14) Uani 1 1 d . . . . .
H37 H 0.2400 0.2760 0.8450 0.070 Uiso 1 1 calc R U . . .
C38 C 0.2650(4) 0.1985(3) 0.8961(3) 0.0665(16) Uani 1 1 d . . . . .
H38 H 0.2914 0.2129 0.9431 0.080 Uiso 1 1 calc R U . . .
C39 C 0.2573(4) 0.1403(3) 0.8848(4) 0.0732(18) Uani 1 1 d . . . . .
H39 H 0.2791 0.1147 0.9237 0.088 Uiso 1 1 calc R U . . .
C40 C 0.2173(5) 0.1200(3) 0.8160(4) 0.0766(19) Uani 1 1 d . . . . .
H40 H 0.2112 0.0802 0.8086 0.092 Uiso 1 1 calc R U . . .
C41 C 0.1856(5) 0.1565(2) 0.7572(4) 0.0648(16) Uani 1 1 d . . . . .
H41 H 0.1598 0.1414 0.7104 0.078 Uiso 1 1 calc R U . . .
C42 C 0.1150(4) 0.2184(2) 0.6120(3) 0.0580(14) Uani 1 1 d . . . . .
C43 C 0.0282(5) 0.1883(3) 0.5977(4) 0.086(2) Uani 1 1 d . . . . .
H43 H -0.0174 0.1944 0.6270 0.103 Uiso 1 1 calc R U . . .
C44 C 0.0118(8) 0.1491(4) 0.5390(6) 0.121(3) Uani 1 1 d . . . . .
H44 H -0.0455 0.1288 0.5292 0.145 Uiso 1 1 calc R U . . .
C45 C 0.0775(8) 0.1397(4) 0.4957(5) 0.115(3) Uani 1 1 d . . . . .
H45 H 0.0640 0.1134 0.4565 0.139 Uiso 1 1 calc R U . . .
C46 C 0.1637(7) 0.1679(3) 0.5084(4) 0.089(2) Uani 1 1 d . . . . .
H46 H 0.2085 0.1611 0.4786 0.107 Uiso 1 1 calc R U . . .
C47 C 0.1817(5) 0.2078(3) 0.5681(3) 0.0708(17) Uani 1 1 d . . . . .
H47 H 0.2397 0.2272 0.5780 0.085 Uiso 1 1 calc R U . . .
C48 C 0.0956(4) 0.4549(2) 0.6690(3) 0.0472(11) Uani 1 1 d . . . . .
C49 C 0.0718(4) 0.4370(2) 0.7344(3) 0.0574(13) Uani 1 1 d . . . . .
H49 H 0.0878 0.3998 0.7518 0.069 Uiso 1 1 calc R U . . .
C50 C 0.0246(5) 0.4730(3) 0.7752(3) 0.0738(18) Uani 1 1 d . . . . .
H50 H 0.0091 0.4602 0.8197 0.089 Uiso 1 1 calc R U . . .
C51 C 0.0004(5) 0.5281(3) 0.7498(4) 0.0781(19) Uani 1 1 d . . . . .
H51 H -0.0315 0.5528 0.7770 0.094 Uiso 1 1 calc R U . . .
C52 C 0.0234(5) 0.5462(3) 0.6849(4) 0.0737(18) Uani 1 1 d . . . . .
H52 H 0.0066 0.5833 0.6674 0.088 Uiso 1 1 calc R U . . .
C53 C 0.0709(4) 0.5105(2) 0.6450(3) 0.0610(14) Uani 1 1 d . . . . .
H53 H 0.0869 0.5239 0.6009 0.073 Uiso 1 1 calc R U . . .
C54 C 0.0583(4) 0.3783(2) 0.5410(2) 0.0447(11) Uani 1 1 d . . . . .
C55 C 0.0784(4) 0.3339(2) 0.4962(3) 0.0522(13) Uani 1 1 d . . . . .
H55 H 0.1406 0.3204 0.5013 0.063 Uiso 1 1 calc R U . . .
C56 C 0.0083(5) 0.3094(3) 0.4443(3) 0.0686(16) Uani 1 1 d . . . . .
H56 H 0.0229 0.2793 0.4145 0.082 Uiso 1 1 calc R U . . .
C57 C -0.0825(5) 0.3289(3) 0.4361(4) 0.0746(19) Uani 1 1 d . . . . .
H57 H -0.1301 0.3114 0.4012 0.089 Uiso 1 1 calc R U . . .
C58 C -0.1053(4) 0.3736(3) 0.4781(3) 0.0656(15) Uani 1 1 d . . . . .
H58 H -0.1677 0.3871 0.4712 0.079 Uiso 1 1 calc R U . . .
C59 C -0.0343(4) 0.3989(2) 0.5315(3) 0.0535(13) Uani 1 1 d . . . . .
H59 H -0.0490 0.4294 0.5606 0.064 Uiso 1 1 calc R U . . .
C60 C 0.2171(4) 0.4560(2) 0.5609(3) 0.0466(11) Uani 1 1 d . . . . .
C61 C 0.3026(4) 0.4802(2) 0.5962(3) 0.0591(14) Uani 1 1 d . . . . .
H61 H 0.3268 0.4716 0.6460 0.071 Uiso 1 1 calc R U . . .
C62 C 0.3520(5) 0.5173(3) 0.5576(4) 0.0766(18) Uani 1 1 d . . . . .
H62 H 0.4096 0.5331 0.5814 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3162(5) 0.5308(3) 0.4845(4) 0.0770(18) Uani 1 1 d . . . . .
H63 H 0.3496 0.5558 0.4588 0.092 Uiso 1 1 calc R U . . .
C64 C 0.2336(5) 0.5081(3) 0.4499(3) 0.0694(17) Uani 1 1 d . . . . .
H64 H 0.2101 0.5175 0.4002 0.083 Uiso 1 1 calc R U . . .
C65 C 0.1817(4) 0.4702(2) 0.4872(3) 0.0534(13) Uani 1 1 d . . . . .
H65 H 0.1241 0.4548 0.4627 0.064 Uiso 1 1 calc R U . . .
C66 C 0.741(3) -0.0156(15) 0.4309(13) 0.248(5) Uani 0.465(3) 1 d D U P A 1
D66A D 0.7483 -0.0569 0.4232 0.298 Uiso 0.465(3) 1 calc R U P A 1
D66B D 0.6766 -0.0034 0.4105 0.298 Uiso 0.465(3) 1 calc R U P A 1
Cl1 Cl 0.8342(12) 0.0294(7) 0.3961(9) 0.266(5) Uani 0.465(3) 1 d D U P A 1
Cl2 Cl 0.7828(13) 0.0071(7) 0.5320(9) 0.270(5) Uani 0.465(3) 1 d D U P A 1
C66B C 0.743(5) 0.0346(15) 0.428(3) 0.253(5) Uani 0.298(3) 1 d D U P B 2
D66C D 0.6903 0.0531 0.3954 0.303 Uiso 0.298(3) 1 calc R U P B 2
D66D D 0.7808 0.0632 0.4600 0.303 Uiso 0.298(3) 1 calc R U P B 2
Cl1B Cl 0.8170(17) -0.0126(9) 0.3768(13) 0.254(5) Uani 0.298(3) 1 d D U P B 2
Cl2B Cl 0.7042(17) -0.0275(10) 0.4832(13) 0.259(5) Uani 0.298(3) 1 d D U P B 2
C66C C 0.771(4) 0.0462(18) 0.486(5) 0.254(5) Uani 0.236(3) 1 d D U P C 3
D66E D 0.7220 0.0559 0.4432 0.305 Uiso 0.236(3) 1 calc R U P C 3
D66F D 0.7856 0.0794 0.5186 0.305 Uiso 0.236(3) 1 calc R U P C 3
Cl1C Cl 0.8813(19) 0.0144(12) 0.4575(17) 0.259(6) Uani 0.236(3) 1 d D U P C 3
Cl2C Cl 0.743(2) -0.0214(13) 0.5361(18) 0.234(6) Uani 0.236(3) 1 d D U P C 3


_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 O2 2.019(3) . ?
Ir1 O1 2.048(3) . ?
Ir1 N1 2.079(4) . ?
Ir1 P4 2.3073(12) . ?
Ir1 P3 2.3102(13) . ?
Ir1 S1 2.4124(12) . ?
S1 P1 2.0285(18) . ?
S2 P2 1.939(2) . ?
P1 C5 1.788(5) . ?
P1 C6 1.796(5) . ?
P1 C12 1.801(5) . ?
P2 C4 1.805(5) . ?
P2 C18 1.809(6) . ?
P2 C24 1.813(6) . ?
P3 C36 1.835(5) . ?
P3 C42 1.839(6) . ?
P3 C30 1.842(6) . ?
P4 C60 1.828(5) . ?
P4 C54 1.829(5) . ?
P4 C48 1.839(5) . ?
O1 O2 1.456(5) . ?
N1 N2 1.320(5) . ?
N1 C5 1.361(5) . ?
N2 N3 1.341(5) . ?
N3 C4 1.352(6) . ?
C4 C5 1.386(7) . ?
C6 C7 1.363(8) . ?
C6 C11 1.373(8) . ?
C7 C8 1.390(9) . ?
C8 C9 1.371(11) . ?
C9 C10 1.334(10) . ?
C10 C11 1.382(8) . ?
C12 C17 1.367(8) . ?
C12 C13 1.380(8) . ?
C13 C14 1.388(10) . ?
C14 C15 1.396(13) . ?
C15 C16 1.353(12) . ?
C16 C17 1.391(9) . ?
C18 C19 1.371(9) . ?
C18 C23 1.374(8) . ?
C19 C20 1.395(9) . ?
C20 C21 1.360(12) . ?
C21 C22 1.334(12) . ?
C22 C23 1.365(10) . ?
C24 C29 1.342(9) . ?
C24 C25 1.359(8) . ?
C25 C26 1.381(10) . ?
C26 C27 1.338(11) . ?
C27 C28 1.354(11) . ?
C28 C29 1.392(10) . ?
C30 C31 1.379(8) . ?
C30 C35 1.391(8) . ?
C31 C32 1.391(9) . ?
C32 C33 1.333(11) . ?
C33 C34 1.394(11) . ?
C34 C35 1.374(9) . ?
C36 C41 1.378(7) . ?
C36 C37 1.382(7) . ?
C37 C38 1.390(7) . ?
C38 C39 1.360(10) . ?
C39 C40 1.360(9) . ?
C40 C41 1.372(8) . ?
C42 C47 1.380(8) . ?
C42 C43 1.403(8) . ?
C43 C44 1.386(11) . ?
C44 C45 1.356(13) . ?
C45 C46 1.374(13) . ?
C46 C47 1.411(9) . ?
C48 C49 1.365(7) . ?
C48 C53 1.381(7) . ?
C49 C50 1.374(8) . ?
C50 C51 1.374(8) . ?
C51 C52 1.353(9) . ?
C52 C53 1.363(8) . ?
C54 C55 1.375(7) . ?
C54 C59 1.387(7) . ?
C55 C56 1.362(8) . ?
C56 C57 1.356(9) . ?
C57 C58 1.362(9) . ?
C58 C59 1.394(7) . ?
C60 C65 1.382(7) . ?
C60 C61 1.386(7) . ?
C61 C62 1.385(8) . ?
C62 C63 1.370(9) . ?
C63 C64 1.336(9) . ?
C64 C65 1.405(8) . ?
C66 Cl1 1.89(2) . ?
C66 Cl2 1.90(2) . ?
C66B Cl1B 1.89(2) . ?
C66B Cl2B 1.89(2) . ?
C66C Cl1C 1.89(2) . ?
C66C Cl2C 1.89(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 O1 41.94(14) . . ?
O2 Ir1 N1 86.92(14) . . ?
O1 Ir1 N1 81.66(14) . . ?
O2 Ir1 P4 87.60(11) . . ?
O1 Ir1 P4 88.63(11) . . ?
N1 Ir1 P4 169.94(11) . . ?
O2 Ir1 P3 111.17(11) . . ?
O1 Ir1 P3 151.97(11) . . ?
N1 Ir1 P3 90.38(11) . . ?
P4 Ir1 P3 99.47(5) . . ?
O2 Ir1 S1 148.14(11) . . ?
O1 Ir1 S1 106.29(11) . . ?
N1 Ir1 S1 85.07(10) . . ?
P4 Ir1 S1 95.21(4) . . ?
P3 Ir1 S1 99.68(5) . . ?
P1 S1 Ir1 95.34(6) . . ?
C5 P1 C6 110.5(2) . . ?
C5 P1 C12 111.4(2) . . ?
C6 P1 C12 109.5(2) . . ?
C5 P1 S1 105.56(16) . . ?
C6 P1 S1 109.20(18) . . ?
C12 P1 S1 110.6(2) . . ?
C4 P2 C18 104.8(2) . . ?
C4 P2 C24 102.5(2) . . ?
C18 P2 C24 108.1(3) . . ?
C4 P2 S2 113.90(19) . . ?
C18 P2 S2 113.5(2) . . ?
C24 P2 S2 113.14(19) . . ?
C36 P3 C42 101.3(3) . . ?
C36 P3 C30 102.8(2) . . ?
C42 P3 C30 104.2(3) . . ?
C36 P3 Ir1 114.08(17) . . ?
C42 P3 Ir1 112.59(19) . . ?
C30 P3 Ir1 119.76(18) . . ?
C60 P4 C54 103.0(2) . . ?
C60 P4 C48 102.9(2) . . ?
C54 P4 C48 104.3(2) . . ?
C60 P4 Ir1 111.29(17) . . ?
C54 P4 Ir1 115.32(16) . . ?
C48 P4 Ir1 118.25(15) . . ?
O2 O1 Ir1 67.97(18) . . ?
O1 O2 Ir1 70.09(18) . . ?
N2 N1 C5 109.5(4) . . ?
N2 N1 Ir1 126.3(3) . . ?
C5 N1 Ir1 123.6(3) . . ?
N1 N2 N3 109.2(4) . . ?
N2 N3 C4 107.7(4) . . ?
N3 C4 C5 108.0(4) . . ?
N3 C4 P2 119.2(4) . . ?
C5 C4 P2 132.8(4) . . ?
N1 C5 C4 105.5(4) . . ?
N1 C5 P1 115.2(3) . . ?
C4 C5 P1 139.2(4) . . ?
C7 C6 C11 118.7(5) . . ?
C7 C6 P1 122.9(4) . . ?
C11 C6 P1 118.3(4) . . ?
C6 C7 C8 119.1(7) . . ?
C9 C8 C7 121.4(7) . . ?
C10 C9 C8 119.2(6) . . ?
C9 C10 C11 120.2(7) . . ?
C6 C11 C10 121.4(6) . . ?
C17 C12 C13 119.8(6) . . ?
C17 C12 P1 121.3(5) . . ?
C13 C12 P1 118.8(5) . . ?
C12 C13 C14 120.7(7) . . ?
C13 C14 C15 119.2(8) . . ?
C16 C15 C14 119.1(7) . . ?
C15 C16 C17 122.0(8) . . ?
C12 C17 C16 119.1(7) . . ?
C19 C18 C23 118.2(6) . . ?
C19 C18 P2 122.3(4) . . ?
C23 C18 P2 119.4(5) . . ?
C18 C19 C20 120.6(7) . . ?
C21 C20 C19 118.4(8) . . ?
C22 C21 C20 121.7(7) . . ?
C21 C22 C23 120.0(7) . . ?
C22 C23 C18 121.0(8) . . ?
C29 C24 C25 118.2(6) . . ?
C29 C24 P2 123.8(4) . . ?
C25 C24 P2 117.9(5) . . ?
C24 C25 C26 119.7(8) . . ?
C27 C26 C25 122.4(8) . . ?
C26 C27 C28 118.0(7) . . ?
C27 C28 C29 120.0(8) . . ?
C24 C29 C28 121.6(6) . . ?
C31 C30 C35 117.7(6) . . ?
C31 C30 P3 120.2(4) . . ?
C35 C30 P3 121.7(4) . . ?
C30 C31 C32 121.0(6) . . ?
C33 C32 C31 120.2(7) . . ?
C32 C33 C34 120.9(7) . . ?
C35 C34 C33 118.8(7) . . ?
C34 C35 C30 121.4(6) . . ?
C41 C36 C37 118.2(5) . . ?
C41 C36 P3 122.5(4) . . ?
C37 C36 P3 119.3(4) . . ?
C36 C37 C38 120.9(6) . . ?
C39 C38 C37 119.9(6) . . ?
C38 C39 C40 119.1(6) . . ?
C39 C40 C41 122.0(6) . . ?
C40 C41 C36 119.9(6) . . ?
C47 C42 C43 119.2(6) . . ?
C47 C42 P3 118.4(4) . . ?
C43 C42 P3 122.2(5) . . ?
C44 C43 C42 118.7(8) . . ?
C45 C44 C43 121.3(8) . . ?
C44 C45 C46 121.7(8) . . ?
C45 C46 C47 117.7(8) . . ?
C42 C47 C46 121.3(7) . . ?
C49 C48 C53 117.8(5) . . ?
C49 C48 P4 121.4(4) . . ?
C53 C48 P4 120.8(4) . . ?
C48 C49 C50 121.4(5) . . ?
C49 C50 C51 119.6(6) . . ?
C52 C51 C50 119.5(6) . . ?
C51 C52 C53 120.6(6) . . ?
C52 C53 C48 121.0(6) . . ?
C55 C54 C59 118.9(5) . . ?
C55 C54 P4 118.1(4) . . ?
C59 C54 P4 122.9(4) . . ?
C56 C55 C54 120.9(5) . . ?
C57 C56 C55 120.1(6) . . ?
C56 C57 C58 121.1(6) . . ?
C57 C58 C59 119.3(6) . . ?
C54 C59 C58 119.7(5) . . ?
C65 C60 C61 118.9(5) . . ?
C65 C60 P4 122.0(4) . . ?
C61 C60 P4 119.1(4) . . ?
C62 C61 C60 120.2(5) . . ?
C63 C62 C61 120.2(6) . . ?
C64 C63 C62 120.2(6) . . ?
C63 C64 C65 121.1(6) . . ?
C60 C65 C64 119.4(5) . . ?
Cl1 C66 Cl2 93.7(14) . . ?
Cl1B C66B Cl2B 94.3(14) . . ?
Cl1C C66C Cl2C 94.4(14) . . ?

_refine_diff_density_max         2.373
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Compound_5a
_database_code_depnum_ccdc_archive 'CCDC 1061705'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        '[Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(PPh3)2(H)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H52 Ir N3 P4 S2, 0.5(C H Cl3)'
_chemical_formula_sum            'C62.50 H52.50 Cl1.50 Ir N3 P4 S2'
_chemical_formula_weight         1278.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   14.0119(10)
_cell_length_b                   23.8515(16)
_cell_length_c                   17.8353(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.3930(10)
_cell_angle_gamma                90
_cell_volume                     5880.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             2572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    2.560
_shelx_estimated_absorpt_T_min   0.586
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5828
_exptl_absorpt_correction_T_max  0.7102
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            39841
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13418
_reflns_number_gt                10110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2014/1)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13418
_refine_ls_number_parameters     766
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.24155(2) 0.34121(2) 0.32317(2) 0.02864(6) Uani 1 1 d . . . . .
H1A H 0.158(3) 0.3771(17) 0.338(2) 0.043 Uiso 1 1 d . U . . .
H1B H 0.235(3) 0.3224(17) 0.403(2) 0.043 Uiso 1 1 d . U . . .
S2 S -0.19001(10) 0.30979(6) 0.10374(9) 0.0634(4) Uani 1 1 d . . . . .
S1 S 0.22382(8) 0.38491(5) 0.19380(6) 0.0394(2) Uani 1 1 d . . . . .
P3 P 0.33966(7) 0.40631(4) 0.38689(6) 0.0314(2) Uani 1 1 d . . . . .
P2 P -0.11189(8) 0.24387(5) 0.13462(7) 0.0409(3) Uani 1 1 d . . . . .
P1 P 0.08124(8) 0.37036(5) 0.17126(6) 0.0336(2) Uani 1 1 d . . . . .
P4 P 0.35590(8) 0.26866(4) 0.30946(6) 0.0352(2) Uani 1 1 d . . . . .
N1 N 0.1289(2) 0.28929(14) 0.27258(18) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.1098(3) 0.23829(15) 0.2961(2) 0.0405(8) Uani 1 1 d . . . . .
N3 N 0.0296(3) 0.21881(15) 0.2522(2) 0.0422(9) Uani 1 1 d . . . . .
C4 C -0.0017(3) 0.25836(18) 0.2000(2) 0.0360(9) Uani 1 1 d . . . . .
C5 C 0.0611(3) 0.30397(16) 0.2122(2) 0.0310(9) Uani 1 1 d . . . . .
C6 C 0.0123(3) 0.42371(18) 0.2115(2) 0.0404(10) Uani 1 1 d . . . . .
C7 C 0.0451(4) 0.4785(2) 0.2148(3) 0.0567(13) Uani 1 1 d . . . . .
H7 H 0.1020 0.4876 0.1971 0.068 Uiso 1 1 calc R U . . .
C8 C -0.0078(5) 0.5203(2) 0.2448(4) 0.0772(18) Uani 1 1 d . . . . .
H8 H 0.0133 0.5573 0.2466 0.093 Uiso 1 1 calc R U . . .
C9 C -0.0908(5) 0.5064(3) 0.2716(4) 0.0804(19) Uani 1 1 d . . . . .
H9 H -0.1261 0.5340 0.2917 0.097 Uiso 1 1 calc R U . . .
C10 C -0.1225(4) 0.4517(3) 0.2690(3) 0.0718(16) Uani 1 1 d . . . . .
H10 H -0.1788 0.4427 0.2876 0.086 Uiso 1 1 calc R U . . .
C11 C -0.0717(4) 0.4104(2) 0.2391(3) 0.0574(13) Uani 1 1 d . . . . .
H11 H -0.0937 0.3735 0.2374 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0407(3) 0.36883(19) 0.0706(2) 0.0409(10) Uani 1 1 d . . . . .
C13 C -0.0151(5) 0.4100(2) 0.0333(3) 0.0713(17) Uani 1 1 d . . . . .
H13 H -0.0352 0.4400 0.0602 0.086 Uiso 1 1 calc R U . . .
C14 C -0.0419(6) 0.4071(3) -0.0455(4) 0.095(2) Uani 1 1 d . . . . .
H14 H -0.0812 0.4350 -0.0706 0.114 Uiso 1 1 calc R U . . .
C15 C -0.0119(5) 0.3648(3) -0.0859(3) 0.0803(19) Uani 1 1 d . . . . .
H15 H -0.0299 0.3635 -0.1384 0.096 Uiso 1 1 calc R U . . .
C16 C 0.0451(5) 0.3238(3) -0.0488(3) 0.0751(18) Uani 1 1 d . . . . .
H16 H 0.0672 0.2948 -0.0764 0.090 Uiso 1 1 calc R U . . .
C17 C 0.0703(4) 0.3248(2) 0.0294(3) 0.0554(13) Uani 1 1 d . . . . .
H17 H 0.1072 0.2960 0.0544 0.066 Uiso 1 1 calc R U . . .
C18 C -0.1715(3) 0.1938(2) 0.1875(3) 0.0453(11) Uani 1 1 d . . . . .
C19 C -0.1759(4) 0.1372(2) 0.1741(3) 0.0585(13) Uani 1 1 d . . . . .
H19 H -0.1476 0.1223 0.1348 0.070 Uiso 1 1 calc R U . . .
C20 C -0.2222(4) 0.1020(2) 0.2187(4) 0.0731(17) Uani 1 1 d . . . . .
H20 H -0.2244 0.0636 0.2094 0.088 Uiso 1 1 calc R U . . .
C21 C -0.2641(5) 0.1234(4) 0.2756(4) 0.090(2) Uani 1 1 d . . . . .
H21 H -0.2948 0.0996 0.3054 0.108 Uiso 1 1 calc R U . . .
C22 C -0.2617(5) 0.1799(3) 0.2895(4) 0.092(2) Uani 1 1 d . . . . .
H22 H -0.2918 0.1947 0.3279 0.111 Uiso 1 1 calc R U . . .
C23 C -0.2144(4) 0.2144(3) 0.2462(3) 0.0714(17) Uani 1 1 d . . . . .
H23 H -0.2111 0.2526 0.2567 0.086 Uiso 1 1 calc R U . . .
C24 C -0.0763(3) 0.2061(2) 0.0554(3) 0.0501(12) Uani 1 1 d . . . . .
C25 C -0.1220(5) 0.2183(3) -0.0178(3) 0.0847(19) Uani 1 1 d . . . . .
H25 H -0.1715 0.2447 -0.0261 0.102 Uiso 1 1 calc R U . . .
C26 C -0.0922(7) 0.1901(4) -0.0789(4) 0.109(3) Uani 1 1 d . . . . .
H26 H -0.1215 0.1984 -0.1283 0.131 Uiso 1 1 calc R U . . .
C27 C -0.0205(6) 0.1505(4) -0.0670(5) 0.106(3) Uani 1 1 d . . . . .
H27 H -0.0009 0.1324 -0.1081 0.127 Uiso 1 1 calc R U . . .
C28 C 0.0220(4) 0.1376(3) 0.0051(4) 0.094(2) Uani 1 1 d . . . . .
H28 H 0.0695 0.1100 0.0131 0.112 Uiso 1 1 calc R U . . .
C29 C -0.0052(4) 0.1656(2) 0.0674(4) 0.0685(17) Uani 1 1 d . . . . .
H29 H 0.0245 0.1570 0.1165 0.082 Uiso 1 1 calc R U . . .
C30 C 0.2780(3) 0.45431(17) 0.4442(2) 0.0383(10) Uani 1 1 d . . . . .
C31 C 0.1883(4) 0.4770(2) 0.4136(3) 0.0515(12) Uani 1 1 d . . . . .
H31 H 0.1602 0.4676 0.3643 0.062 Uiso 1 1 calc R U . . .
C32 C 0.1405(4) 0.5133(2) 0.4555(3) 0.0618(14) Uani 1 1 d . . . . .
H32 H 0.0806 0.5279 0.4344 0.074 Uiso 1 1 calc R U . . .
C33 C 0.1818(4) 0.5276(2) 0.5286(3) 0.0577(14) Uani 1 1 d . . . . .
H33 H 0.1497 0.5519 0.5568 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2693(4) 0.5062(2) 0.5593(3) 0.0554(13) Uani 1 1 d . . . . .
H34 H 0.2967 0.5160 0.6086 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3186(3) 0.47001(18) 0.5178(2) 0.0425(10) Uani 1 1 d . . . . .
H35 H 0.3789 0.4562 0.5393 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4012(3) 0.45509(17) 0.3309(2) 0.0346(9) Uani 1 1 d . . . . .
C37 C 0.4201(3) 0.51055(18) 0.3525(3) 0.0466(11) Uani 1 1 d . . . . .
H37 H 0.3981 0.5246 0.3953 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4711(4) 0.5448(2) 0.3110(3) 0.0586(14) Uani 1 1 d . . . . .
H38 H 0.4837 0.5818 0.3260 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5035(4) 0.5245(2) 0.2473(3) 0.0624(14) Uani 1 1 d . . . . .
H39 H 0.5378 0.5477 0.2192 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4852(4) 0.4702(2) 0.2257(3) 0.0600(14) Uani 1 1 d . . . . .
H40 H 0.5066 0.4565 0.1825 0.072 Uiso 1 1 calc R U . . .
C41 C 0.4354(3) 0.43572(19) 0.2673(3) 0.0451(11) Uani 1 1 d . . . . .
H41 H 0.4245 0.3986 0.2524 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4387(3) 0.38033(17) 0.4576(2) 0.0363(9) Uani 1 1 d . . . . .
C43 C 0.4215(4) 0.33523(19) 0.5029(3) 0.0447(11) Uani 1 1 d . . . . .
H43 H 0.3595 0.3203 0.4981 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4948(4) 0.3122(2) 0.5549(3) 0.0566(13) Uani 1 1 d . . . . .
H44 H 0.4817 0.2823 0.5851 0.068 Uiso 1 1 calc R U . . .
C45 C 0.5872(4) 0.3334(2) 0.5621(3) 0.0599(15) Uani 1 1 d . . . . .
H45 H 0.6368 0.3172 0.5963 0.072 Uiso 1 1 calc R U . . .
C46 C 0.6065(3) 0.3785(2) 0.5186(3) 0.0518(12) Uani 1 1 d . . . . .
H46 H 0.6688 0.3931 0.5234 0.062 Uiso 1 1 calc R U . . .
C47 C 0.5323(3) 0.40194(18) 0.4678(3) 0.0423(10) Uani 1 1 d . . . . .
H47 H 0.5451 0.4330 0.4396 0.051 Uiso 1 1 calc R U . . .
C48 C 0.3876(3) 0.22143(18) 0.3912(3) 0.0434(11) Uani 1 1 d . . . . .
C49 C 0.4751(4) 0.1939(2) 0.4057(3) 0.0684(16) Uani 1 1 d . . . . .
H49 H 0.5220 0.2007 0.3754 0.082 Uiso 1 1 calc R U . . .
C50 C 0.4937(6) 0.1554(3) 0.4665(5) 0.095(2) Uani 1 1 d . . . . .
H50 H 0.5536 0.1379 0.4773 0.113 Uiso 1 1 calc R U . . .
C51 C 0.4238(6) 0.1441(3) 0.5092(4) 0.089(2) Uani 1 1 d . . . . .
H51 H 0.4361 0.1185 0.5490 0.107 Uiso 1 1 calc R U . . .
C52 C 0.3359(5) 0.1700(2) 0.4940(4) 0.0729(17) Uani 1 1 d . . . . .
H52 H 0.2883 0.1623 0.5234 0.087 Uiso 1 1 calc R U . . .
C53 C 0.3181(4) 0.2082(2) 0.4336(3) 0.0562(13) Uani 1 1 d . . . . .
H53 H 0.2575 0.2249 0.4222 0.067 Uiso 1 1 calc R U . . .
C54 C 0.3129(3) 0.21774(18) 0.2338(3) 0.0398(10) Uani 1 1 d . . . . .
C55 C 0.3229(4) 0.16023(19) 0.2444(3) 0.0561(13) Uani 1 1 d . . . . .
H55 H 0.3518 0.1464 0.2914 0.067 Uiso 1 1 calc R U . . .
C56 C 0.2909(4) 0.1234(2) 0.1866(3) 0.0627(15) Uani 1 1 d . . . . .
H56 H 0.2982 0.0850 0.1947 0.075 Uiso 1 1 calc R U . . .
C57 C 0.2485(4) 0.1428(2) 0.1176(3) 0.0620(15) Uani 1 1 d . . . . .
H57 H 0.2277 0.1178 0.0783 0.074 Uiso 1 1 calc R U . . .
C58 C 0.2365(3) 0.1997(2) 0.1058(3) 0.0533(13) Uani 1 1 d . . . . .
H58 H 0.2066 0.2131 0.0588 0.064 Uiso 1 1 calc R U . . .
C59 C 0.2690(3) 0.2367(2) 0.1642(3) 0.0465(11) Uani 1 1 d . . . . .
H59 H 0.2610 0.2750 0.1560 0.056 Uiso 1 1 calc R U . . .
C60 C 0.4734(3) 0.29009(18) 0.2857(3) 0.0419(10) Uani 1 1 d . . . . .
C61 C 0.5475(3) 0.3064(2) 0.3426(3) 0.0511(12) Uani 1 1 d . . . . .
H61 H 0.5406 0.3017 0.3932 0.061 Uiso 1 1 calc R U . . .
C62 C 0.6322(4) 0.3296(2) 0.3252(4) 0.0653(16) Uani 1 1 d . . . . .
H62 H 0.6810 0.3411 0.3639 0.078 Uiso 1 1 calc R U . . .
C63 C 0.6434(4) 0.3355(2) 0.2506(4) 0.0738(18) Uani 1 1 d . . . . .
H63 H 0.7003 0.3506 0.2388 0.089 Uiso 1 1 calc R U . . .
C64 C 0.5706(4) 0.3191(3) 0.1930(4) 0.0670(15) Uani 1 1 d . . . . .
H64 H 0.5784 0.3231 0.1425 0.080 Uiso 1 1 calc R U . . .
C65 C 0.4863(3) 0.2968(2) 0.2105(3) 0.0523(12) Uani 1 1 d . . . . .
H65 H 0.4374 0.2860 0.1715 0.063 Uiso 1 1 calc R U . . .
C66 C 0.7421(10) 0.4735(7) 0.0313(4) 0.090(3) Uani 0.337(2) 1 d D U P A 1
H66 H 0.7854 0.4413 0.0312 0.107 Uiso 0.337(2) 1 calc R U P A 1
Cl1 Cl 0.8107(4) 0.5326(2) 0.0577(4) 0.1001(19) Uani 0.337(2) 1 d D U P A 1
Cl2 Cl 0.6632(5) 0.4605(4) 0.0932(4) 0.130(2) Uani 0.337(2) 1 d D U P A 1
Cl3 Cl 0.6794(5) 0.4830(3) -0.0590(3) 0.134(2) Uani 0.337(2) 1 d D U P A 1
C66B C 0.6980(13) 0.4990(9) 0.0362(13) 0.088(3) Uani 0.0894(19) 1 d D U P B 2
H66B H 0.7251 0.5241 0.0777 0.106 Uiso 0.0894(19) 1 calc R U P B 2
Cl1B Cl 0.5735(11) 0.4984(8) 0.0257(12) 0.093(4) Uani 0.0894(19) 1 d D U P B 2
Cl2B Cl 0.7388(14) 0.4313(8) 0.0553(14) 0.102(4) Uani 0.0894(19) 1 d D U P B 2
Cl3B Cl 0.7322(12) 0.5205(7) -0.0478(10) 0.070(4) Uani 0.0894(19) 1 d D U P B 2
C66C C 0.774(2) 0.5027(8) 0.0884(15) 0.091(3) Uani 0.074(2) 1 d D U P C 3
H66C H 0.8357 0.4945 0.1212 0.109 Uiso 0.074(2) 1 calc R U P C 3
Cl1C Cl 0.7113(18) 0.5522(9) 0.1307(10) 0.098(6) Uani 0.074(2) 1 d D U P C 3
Cl2C Cl 0.7057(18) 0.4424(7) 0.0738(14) 0.080(4) Uani 0.074(2) 1 d D U P C 3
Cl3C Cl 0.7953(19) 0.5288(8) 0.0027(15) 0.081(4) Uani 0.074(2) 1 d D U P C 3


_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 N1 2.091(3) . ?
Ir1 P3 2.2545(10) . ?
Ir1 P4 2.3976(11) . ?
Ir1 S1 2.5068(11) . ?
Ir1 H1A 1.50(4) . ?
Ir1 H1B 1.51(4) . ?
S2 P2 1.9435(18) . ?
S1 P1 2.0027(15) . ?
P3 C42 1.825(4) . ?
P3 C36 1.837(4) . ?
P3 C30 1.842(4) . ?
P2 C18 1.808(5) . ?
P2 C4 1.810(4) . ?
P2 C24 1.813(5) . ?
P1 C5 1.785(4) . ?
P1 C12 1.793(4) . ?
P1 C6 1.815(4) . ?
P4 C60 1.838(4) . ?
P4 C48 1.839(5) . ?
P4 C54 1.842(4) . ?
N1 N2 1.328(4) . ?
N1 C5 1.361(5) . ?
N2 N3 1.344(5) . ?
N3 C4 1.347(5) . ?
C4 C5 1.394(5) . ?
C6 C7 1.384(6) . ?
C6 C11 1.385(7) . ?
C7 C8 1.399(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.360(7) . ?
C12 C17 1.383(7) . ?
C13 C14 1.396(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.372(7) . ?
C18 C23 1.380(7) . ?
C19 C20 1.388(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.353(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.378(7) . ?
C24 C25 1.388(7) . ?
C25 C26 1.401(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.361(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.402(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.393(6) . ?
C30 C31 1.395(6) . ?
C31 C32 1.386(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.380(6) . ?
C36 C37 1.391(6) . ?
C37 C38 1.379(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.390(6) . ?
C42 C47 1.393(6) . ?
C43 C44 1.380(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.377(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.363(7) . ?
C48 C49 1.378(7) . ?
C49 C50 1.412(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.362(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.366(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.402(7) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C59 1.369(6) . ?
C54 C55 1.388(6) . ?
C55 C56 1.373(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.357(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.384(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.384(6) . ?
C60 C65 1.392(7) . ?
C61 C62 1.389(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.371(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.382(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.377(7) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 Cl2 1.713(9) . ?
C66 Cl3 1.719(9) . ?
C66 Cl1 1.728(10) . ?
C66 H66 0.9800 . ?
C66B Cl3B 1.724(11) . ?
C66B Cl1B 1.724(11) . ?
C66B Cl2B 1.728(11) . ?
C66B H66B 0.9800 . ?
C66C Cl1C 1.719(11) . ?
C66C Cl3C 1.721(11) . ?
C66C Cl2C 1.724(11) . ?
C66C H66C 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
N1 Ir1 P3 168.66(9) . . ?
N1 Ir1 P4 89.91(9) . . ?
P3 Ir1 P4 100.71(4) . . ?
N1 Ir1 S1 83.95(9) . . ?
P3 Ir1 S1 97.95(4) . . ?
P4 Ir1 S1 100.00(4) . . ?
N1 Ir1 H1A 82.0(15) . . ?
P3 Ir1 H1A 86.9(15) . . ?
P4 Ir1 H1A 168.1(15) . . ?
S1 Ir1 H1A 87.8(15) . . ?
N1 Ir1 H1B 94.1(16) . . ?
P3 Ir1 H1B 81.7(16) . . ?
P4 Ir1 H1B 91.6(16) . . ?
S1 Ir1 H1B 168.3(16) . . ?
H1A Ir1 H1B 80(2) . . ?
P1 S1 Ir1 93.35(5) . . ?
C42 P3 C36 102.68(19) . . ?
C42 P3 C30 101.55(19) . . ?
C36 P3 C30 102.28(19) . . ?
C42 P3 Ir1 116.55(13) . . ?
C36 P3 Ir1 117.62(14) . . ?
C30 P3 Ir1 113.92(14) . . ?
C18 P2 C4 102.0(2) . . ?
C18 P2 C24 106.7(2) . . ?
C4 P2 C24 106.4(2) . . ?
C18 P2 S2 113.27(17) . . ?
C4 P2 S2 114.20(15) . . ?
C24 P2 S2 113.27(19) . . ?
C5 P1 C12 110.2(2) . . ?
C5 P1 C6 109.3(2) . . ?
C12 P1 C6 108.0(2) . . ?
C5 P1 S1 106.89(13) . . ?
C12 P1 S1 110.30(15) . . ?
C6 P1 S1 112.14(16) . . ?
C60 P4 C48 104.1(2) . . ?
C60 P4 C54 102.29(19) . . ?
C48 P4 C54 100.6(2) . . ?
C60 P4 Ir1 117.48(14) . . ?
C48 P4 Ir1 116.11(16) . . ?
C54 P4 Ir1 113.98(14) . . ?
N2 N1 C5 109.6(3) . . ?
N2 N1 Ir1 125.7(2) . . ?
C5 N1 Ir1 124.7(3) . . ?
N1 N2 N3 109.0(3) . . ?
N2 N3 C4 107.9(3) . . ?
N3 C4 C5 108.3(4) . . ?
N3 C4 P2 117.3(3) . . ?
C5 C4 P2 134.4(3) . . ?
N1 C5 C4 105.3(3) . . ?
N1 C5 P1 114.6(3) . . ?
C4 C5 P1 140.0(3) . . ?
C7 C6 C11 119.9(4) . . ?
C7 C6 P1 119.0(4) . . ?
C11 C6 P1 121.1(4) . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C13 C12 C17 119.1(5) . . ?
C13 C12 P1 122.5(4) . . ?
C17 C12 P1 118.3(4) . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C23 118.1(5) . . ?
C19 C18 P2 124.8(4) . . ?
C23 C18 P2 117.2(4) . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C18 121.6(6) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C29 C24 C25 120.2(5) . . ?
C29 C24 P2 120.7(4) . . ?
C25 C24 P2 119.1(5) . . ?
C24 C25 C26 118.8(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.5(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.6(6) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C35 C30 C31 117.9(4) . . ?
C35 C30 P3 122.2(3) . . ?
C31 C30 P3 119.8(3) . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C41 C36 C37 118.0(4) . . ?
C41 C36 P3 119.4(3) . . ?
C37 C36 P3 122.4(3) . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.3(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 121.3(4) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C43 C42 C47 117.3(4) . . ?
C43 C42 P3 118.7(3) . . ?
C47 C42 P3 123.9(3) . . ?
C44 C43 C42 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C42 121.9(4) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
C53 C48 C49 118.7(5) . . ?
C53 C48 P4 118.7(4) . . ?
C49 C48 P4 122.2(4) . . ?
C48 C49 C50 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.4(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 119.2(7) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C48 C53 C52 121.6(5) . . ?
C48 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C59 C54 C55 118.0(4) . . ?
C59 C54 P4 119.4(3) . . ?
C55 C54 P4 122.6(4) . . ?
C56 C55 C54 121.1(5) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C55 120.3(5) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 119.8(5) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 119.7(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C54 C59 C58 121.1(5) . . ?
C54 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C65 118.3(4) . . ?
C61 C60 P4 120.2(4) . . ?
C65 C60 P4 121.1(3) . . ?
C60 C61 C62 121.0(5) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C63 C62 C61 119.6(5) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.4(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 119.8(6) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C60 121.0(5) . . ?
C64 C65 H65 119.5 . . ?
C60 C65 H65 119.5 . . ?
Cl2 C66 Cl3 110.1(8) . . ?
Cl2 C66 Cl1 111.2(8) . . ?
Cl3 C66 Cl1 108.9(8) . . ?
Cl2 C66 H66 108.9 . . ?
Cl3 C66 H66 108.9 . . ?
Cl1 C66 H66 108.9 . . ?
Cl3B C66B Cl1B 109.2(10) . . ?
Cl3B C66B Cl2B 108.7(9) . . ?
Cl1B C66B Cl2B 108.0(10) . . ?
Cl3B C66B H66B 110.3 . . ?
Cl1B C66B H66B 110.3 . . ?
Cl2B C66B H66B 110.3 . . ?
Cl1C C66C Cl3C 108.5(10) . . ?
Cl1C C66C Cl2C 109.1(10) . . ?
Cl3C C66C Cl2C 109.8(10) . . ?
Cl1C C66C H66C 109.8 . . ?
Cl3C C66C H66C 109.8 . . ?
Cl2C C66C H66C 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 N3 -0.3(4) . . . . ?
Ir1 N1 N2 N3 177.0(3) . . . . ?
N1 N2 N3 C4 0.3(5) . . . . ?
N2 N3 C4 C5 -0.2(5) . . . . ?
N2 N3 C4 P2 -178.1(3) . . . . ?
C18 P2 C4 N3 24.3(4) . . . . ?
C24 P2 C4 N3 -87.3(4) . . . . ?
S2 P2 C4 N3 146.9(3) . . . . ?
C18 P2 C4 C5 -153.0(4) . . . . ?
C24 P2 C4 C5 95.4(5) . . . . ?
S2 P2 C4 C5 -30.4(5) . . . . ?
N2 N1 C5 C4 0.2(4) . . . . ?
Ir1 N1 C5 C4 -177.1(3) . . . . ?
N2 N1 C5 P1 -176.9(3) . . . . ?
Ir1 N1 C5 P1 5.8(4) . . . . ?
N3 C4 C5 N1 0.0(5) . . . . ?
P2 C4 C5 N1 177.5(3) . . . . ?
N3 C4 C5 P1 175.8(4) . . . . ?
P2 C4 C5 P1 -6.7(8) . . . . ?
C12 P1 C5 N1 146.3(3) . . . . ?
C6 P1 C5 N1 -95.2(3) . . . . ?
S1 P1 C5 N1 26.4(3) . . . . ?
C12 P1 C5 C4 -29.3(5) . . . . ?
C6 P1 C5 C4 89.3(5) . . . . ?
S1 P1 C5 C4 -149.2(4) . . . . ?
C5 P1 C6 C7 152.8(4) . . . . ?
C12 P1 C6 C7 -87.3(4) . . . . ?
S1 P1 C6 C7 34.5(4) . . . . ?
C5 P1 C6 C11 -27.0(4) . . . . ?
C12 P1 C6 C11 93.0(4) . . . . ?
S1 P1 C6 C11 -145.3(3) . . . . ?
C11 C6 C7 C8 -1.0(7) . . . . ?
P1 C6 C7 C8 179.2(4) . . . . ?
C6 C7 C8 C9 0.8(9) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C6 0.2(9) . . . . ?
C7 C6 C11 C10 0.5(7) . . . . ?
P1 C6 C11 C10 -179.7(4) . . . . ?
C5 P1 C12 C13 132.9(5) . . . . ?
C6 P1 C12 C13 13.6(5) . . . . ?
S1 P1 C12 C13 -109.3(4) . . . . ?
C5 P1 C12 C17 -49.3(4) . . . . ?
C6 P1 C12 C17 -168.6(4) . . . . ?
S1 P1 C12 C17 68.5(4) . . . . ?
C17 C12 C13 C14 0.4(9) . . . . ?
P1 C12 C13 C14 178.2(5) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 1.4(11) . . . . ?
C15 C16 C17 C12 -2.4(9) . . . . ?
C13 C12 C17 C16 1.5(8) . . . . ?
P1 C12 C17 C16 -176.4(4) . . . . ?
C4 P2 C18 C19 -103.8(4) . . . . ?
C24 P2 C18 C19 7.7(5) . . . . ?
S2 P2 C18 C19 133.0(4) . . . . ?
C4 P2 C18 C23 75.3(4) . . . . ?
C24 P2 C18 C23 -173.2(4) . . . . ?
S2 P2 C18 C23 -47.9(4) . . . . ?
C23 C18 C19 C20 -0.1(7) . . . . ?
P2 C18 C19 C20 179.0(4) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
C20 C21 C22 C23 -1.4(11) . . . . ?
C21 C22 C23 C18 1.9(11) . . . . ?
C19 C18 C23 C22 -1.1(9) . . . . ?
P2 C18 C23 C22 179.8(5) . . . . ?
C18 P2 C24 C29 -68.2(5) . . . . ?
C4 P2 C24 C29 40.2(5) . . . . ?
S2 P2 C24 C29 166.5(4) . . . . ?
C18 P2 C24 C25 111.6(5) . . . . ?
C4 P2 C24 C25 -140.1(4) . . . . ?
S2 P2 C24 C25 -13.7(5) . . . . ?
C29 C24 C25 C26 -2.1(9) . . . . ?
P2 C24 C25 C26 178.1(5) . . . . ?
C24 C25 C26 C27 1.1(12) . . . . ?
C25 C26 C27 C28 0.7(13) . . . . ?
C26 C27 C28 C29 -1.6(12) . . . . ?
C25 C24 C29 C28 1.2(8) . . . . ?
P2 C24 C29 C28 -179.0(5) . . . . ?
C27 C28 C29 C24 0.7(10) . . . . ?
C42 P3 C30 C35 10.8(4) . . . . ?
C36 P3 C30 C35 -95.1(4) . . . . ?
Ir1 P3 C30 C35 137.0(3) . . . . ?
C42 P3 C30 C31 -170.3(4) . . . . ?
C36 P3 C30 C31 83.8(4) . . . . ?
Ir1 P3 C30 C31 -44.2(4) . . . . ?
C35 C30 C31 C32 -1.1(7) . . . . ?
P3 C30 C31 C32 -179.9(4) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C33 C34 C35 C30 -1.0(7) . . . . ?
C31 C30 C35 C34 1.4(7) . . . . ?
P3 C30 C35 C34 -179.8(3) . . . . ?
C42 P3 C36 C41 91.3(4) . . . . ?
C30 P3 C36 C41 -163.7(4) . . . . ?
Ir1 P3 C36 C41 -38.1(4) . . . . ?
C42 P3 C36 C37 -84.8(4) . . . . ?
C30 P3 C36 C37 20.2(4) . . . . ?
Ir1 P3 C36 C37 145.8(3) . . . . ?
C41 C36 C37 C38 0.4(7) . . . . ?
P3 C36 C37 C38 176.4(4) . . . . ?
C36 C37 C38 C39 0.3(8) . . . . ?
C37 C38 C39 C40 -0.2(9) . . . . ?
C38 C39 C40 C41 -0.5(9) . . . . ?
C39 C40 C41 C36 1.2(8) . . . . ?
C37 C36 C41 C40 -1.1(7) . . . . ?
P3 C36 C41 C40 -177.3(4) . . . . ?
C36 P3 C42 C43 -169.7(3) . . . . ?
C30 P3 C42 C43 84.7(4) . . . . ?
Ir1 P3 C42 C43 -39.7(4) . . . . ?
C36 P3 C42 C47 8.3(4) . . . . ?
C30 P3 C42 C47 -97.2(4) . . . . ?
Ir1 P3 C42 C47 138.4(3) . . . . ?
C47 C42 C43 C44 -1.2(7) . . . . ?
P3 C42 C43 C44 177.0(4) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C43 C44 C45 C46 1.5(8) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C46 C47 C42 -1.8(7) . . . . ?
C43 C42 C47 C46 2.5(7) . . . . ?
P3 C42 C47 C46 -175.6(4) . . . . ?
C60 P4 C48 C53 165.2(4) . . . . ?
C54 P4 C48 C53 -89.2(4) . . . . ?
Ir1 P4 C48 C53 34.4(4) . . . . ?
C60 P4 C48 C49 -22.6(5) . . . . ?
C54 P4 C48 C49 83.1(4) . . . . ?
Ir1 P4 C48 C49 -153.4(4) . . . . ?
C53 C48 C49 C50 -3.9(8) . . . . ?
P4 C48 C49 C50 -176.1(5) . . . . ?
C48 C49 C50 C51 2.3(11) . . . . ?
C49 C50 C51 C52 -0.4(12) . . . . ?
C50 C51 C52 C53 0.3(11) . . . . ?
C49 C48 C53 C52 3.8(8) . . . . ?
P4 C48 C53 C52 176.3(4) . . . . ?
C51 C52 C53 C48 -2.1(9) . . . . ?
C60 P4 C54 C59 -82.0(4) . . . . ?
C48 P4 C54 C59 170.9(4) . . . . ?
Ir1 P4 C54 C59 45.9(4) . . . . ?
C60 P4 C54 C55 98.2(4) . . . . ?
C48 P4 C54 C55 -9.0(4) . . . . ?
Ir1 P4 C54 C55 -134.0(4) . . . . ?
C59 C54 C55 C56 0.7(8) . . . . ?
P4 C54 C55 C56 -179.4(4) . . . . ?
C54 C55 C56 C57 0.0(9) . . . . ?
C55 C56 C57 C58 -0.9(8) . . . . ?
C56 C57 C58 C59 1.0(8) . . . . ?
C55 C54 C59 C58 -0.6(7) . . . . ?
P4 C54 C59 C58 179.5(4) . . . . ?
C57 C58 C59 C54 -0.2(7) . . . . ?
C48 P4 C60 C61 -45.6(4) . . . . ?
C54 P4 C60 C61 -150.0(4) . . . . ?
Ir1 P4 C60 C61 84.4(4) . . . . ?
C48 P4 C60 C65 142.2(4) . . . . ?
C54 P4 C60 C65 37.7(4) . . . . ?
Ir1 P4 C60 C65 -87.9(4) . . . . ?
C65 C60 C61 C62 1.0(7) . . . . ?
P4 C60 C61 C62 -171.5(4) . . . . ?
C60 C61 C62 C63 -1.3(8) . . . . ?
C61 C62 C63 C64 0.8(9) . . . . ?
C62 C63 C64 C65 0.1(9) . . . . ?
C63 C64 C65 C60 -0.4(9) . . . . ?
C61 C60 C65 C64 -0.2(7) . . . . ?
P4 C60 C65 C64 172.3(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 S2 0.93 2.96 3.609(6) 128.1 .
C25 H25 S2 0.93 2.84 3.324(7) 113.9 .
C59 H59 S1 0.93 2.78 3.645(5) 155.9 .

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.109

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_Compound_5b
_database_code_depnum_ccdc_archive 'CCDC 1061706'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        '[Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(PPh3)2(H)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H52 Ir N3 P4 S2, C H Cl3'
_chemical_formula_sum            'C63 H53 Cl3 Ir N3 P4 S2'
_chemical_formula_weight         1338.63

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   16.039(3)
_cell_length_b                   17.920(3)
_cell_length_c                   40.991(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11781(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             5376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    2.625
_shelx_estimated_absorpt_T_min   0.439
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4547
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            76929
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13458
_reflns_number_gt                9059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2014/1)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+13.9968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13458
_refine_ls_number_parameters     748
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.49510(2) 0.61853(2) 0.37433(2) 0.02624(5) Uani 1 1 d . . . . .
H1A H 0.541(2) 0.580(2) 0.3447(9) 0.039 Uiso 1 1 d . U . . .
H1B H 0.482(2) 0.551(2) 0.3855(9) 0.039 Uiso 1 1 d . U . . .
S1 S 0.53350(6) 0.74446(6) 0.35263(3) 0.0350(3) Uani 1 1 d . . . . .
S2 S 0.89541(7) 0.66332(8) 0.34848(3) 0.0502(3) Uani 1 1 d . . . . .
P3 P 0.39066(6) 0.58780(6) 0.34026(3) 0.0314(2) Uani 1 1 d . . . . .
P2 P 0.85899(6) 0.66136(6) 0.39374(3) 0.0346(3) Uani 1 1 d . . . . .
P1 P 0.65309(6) 0.71626(6) 0.34663(3) 0.0317(2) Uani 1 1 d . . . . .
P4 P 0.43262(6) 0.66658(6) 0.42271(3) 0.0297(2) Uani 1 1 d . . . . .
N1 N 0.61473(18) 0.62366(17) 0.39538(8) 0.0276(7) Uani 1 1 d . . . . .
N2 N 0.6426(2) 0.58457(19) 0.42097(8) 0.0353(8) Uani 1 1 d . . . . .
N3 N 0.7249(2) 0.5937(2) 0.42351(9) 0.0393(9) Uani 1 1 d . . . . .
C4 C 0.7502(2) 0.6390(2) 0.39879(10) 0.0310(9) Uani 1 1 d . . . . .
C5 C 0.6796(2) 0.6585(2) 0.38070(9) 0.0282(9) Uani 1 1 d . . . . .
C6 C 0.7174(2) 0.7989(2) 0.34665(11) 0.0383(11) Uani 1 1 d . . . . .
C7 C 0.7665(3) 0.8184(3) 0.32055(13) 0.0587(14) Uani 1 1 d . . . . .
H7 H 0.7690 0.7877 0.3023 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8125(4) 0.8845(3) 0.32157(18) 0.079(2) Uani 1 1 d . . . . .
H8 H 0.8450 0.8982 0.3038 0.094 Uiso 1 1 calc R U . . .
C9 C 0.8099(3) 0.9291(3) 0.34865(19) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.8415 0.9726 0.3492 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7616(3) 0.9106(3) 0.37477(16) 0.0643(16) Uani 1 1 d . . . . .
H10 H 0.7596 0.9413 0.3931 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7153(3) 0.8452(3) 0.37358(13) 0.0499(12) Uani 1 1 d . . . . .
H11 H 0.6822 0.8323 0.3913 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6692(3) 0.6661(2) 0.30925(10) 0.0364(10) Uani 1 1 d . . . . .
C13 C 0.6302(3) 0.6913(3) 0.28111(12) 0.0630(15) Uani 1 1 d . . . . .
H13 H 0.5970 0.7338 0.2818 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6407(4) 0.6533(4) 0.25225(13) 0.0765(18) Uani 1 1 d . . . . .
H14 H 0.6147 0.6705 0.2334 0.092 Uiso 1 1 calc R U . . .
C15 C 0.6890(4) 0.5907(3) 0.25097(14) 0.0719(17) Uani 1 1 d . . . . .
H15 H 0.6962 0.5657 0.2313 0.086 Uiso 1 1 calc R U . . .
C16 C 0.7268(3) 0.5648(3) 0.27850(13) 0.0629(15) Uani 1 1 d . . . . .
H16 H 0.7591 0.5217 0.2777 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7171(3) 0.6026(3) 0.30751(12) 0.0469(12) Uani 1 1 d . . . . .
H17 H 0.7432 0.5849 0.3262 0.056 Uiso 1 1 calc R U . . .
C18 C 0.9129(3) 0.5906(3) 0.41722(12) 0.0421(11) Uani 1 1 d . . . . .
C19 C 0.9218(3) 0.5207(3) 0.40385(14) 0.0601(15) Uani 1 1 d . . . . .
H19 H 0.8959 0.5097 0.3841 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9683(4) 0.4667(3) 0.41917(18) 0.0781(18) Uani 1 1 d . . . . .
H20 H 0.9732 0.4195 0.4099 0.094 Uiso 1 1 calc R U . . .
C21 C 1.0072(4) 0.4824(4) 0.44793(19) 0.085(2) Uani 1 1 d . . . . .
H21 H 1.0388 0.4459 0.4583 0.102 Uiso 1 1 calc R U . . .
C22 C 0.9998(4) 0.5509(4) 0.46146(16) 0.087(2) Uani 1 1 d . . . . .
H22 H 1.0267 0.5614 0.4810 0.104 Uiso 1 1 calc R U . . .
C23 C 0.9524(3) 0.6059(3) 0.44632(13) 0.0646(15) Uani 1 1 d . . . . .
H23 H 0.9473 0.6528 0.4558 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8754(3) 0.7494(2) 0.41446(11) 0.0382(11) Uani 1 1 d . . . . .
C25 C 0.9359(3) 0.7982(3) 0.40318(13) 0.0578(14) Uani 1 1 d . . . . .
H25 H 0.9694 0.7846 0.3856 0.069 Uiso 1 1 calc R U . . .
C26 C 0.9468(4) 0.8670(3) 0.41790(15) 0.0713(17) Uani 1 1 d . . . . .
H26 H 0.9884 0.8992 0.4106 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8964(4) 0.8874(3) 0.44314(15) 0.0690(17) Uani 1 1 d . . . . .
H27 H 0.9021 0.9345 0.4524 0.083 Uiso 1 1 calc R U . . .
C28 C 0.8372(3) 0.8389(3) 0.45501(14) 0.0659(16) Uani 1 1 d . . . . .
H28 H 0.8043 0.8526 0.4727 0.079 Uiso 1 1 calc R U . . .
C29 C 0.8267(3) 0.7702(3) 0.44076(12) 0.0515(13) Uani 1 1 d . . . . .
H29 H 0.7867 0.7375 0.4488 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2813(3) 0.5970(2) 0.35315(11) 0.0393(11) Uani 1 1 d . . . . .
C31 C 0.2211(3) 0.6384(3) 0.33680(14) 0.0594(15) Uani 1 1 d . . . . .
H31 H 0.2349 0.6642 0.3179 0.071 Uiso 1 1 calc R U . . .
C32 C 0.1410(3) 0.6412(4) 0.34870(16) 0.0785(19) Uani 1 1 d . . . . .
H32 H 0.1011 0.6698 0.3380 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1196(3) 0.6025(4) 0.37617(17) 0.087(2) Uani 1 1 d . . . . .
H33 H 0.0654 0.6050 0.3841 0.104 Uiso 1 1 calc R U . . .
C34 C 0.1778(3) 0.5601(4) 0.39205(15) 0.081(2) Uani 1 1 d . . . . .
H34 H 0.1629 0.5328 0.4104 0.097 Uiso 1 1 calc R U . . .
C35 C 0.2582(3) 0.5582(3) 0.38068(12) 0.0565(14) Uani 1 1 d . . . . .
H35 H 0.2979 0.5302 0.3918 0.068 Uiso 1 1 calc R U . . .
C36 C 0.3955(3) 0.6354(2) 0.30093(10) 0.0354(10) Uani 1 1 d . . . . .
C37 C 0.3773(3) 0.7105(3) 0.29797(12) 0.0468(12) Uani 1 1 d . . . . .
H37 H 0.3617 0.7373 0.3164 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3818(3) 0.7470(3) 0.26810(14) 0.0594(15) Uani 1 1 d . . . . .
H38 H 0.3685 0.7975 0.2667 0.071 Uiso 1 1 calc R U . . .
C39 C 0.4056(3) 0.7091(3) 0.24081(13) 0.0639(15) Uani 1 1 d . . . . .
H39 H 0.4084 0.7334 0.2208 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4254(4) 0.6352(3) 0.24313(12) 0.0659(16) Uani 1 1 d . . . . .
H40 H 0.4428 0.6094 0.2247 0.079 Uiso 1 1 calc R U . . .
C41 C 0.4199(3) 0.5983(3) 0.27273(11) 0.0511(13) Uani 1 1 d . . . . .
H41 H 0.4329 0.5478 0.2738 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3891(3) 0.4886(2) 0.32790(11) 0.0402(11) Uani 1 1 d . . . . .
C43 C 0.4547(3) 0.4406(3) 0.33345(12) 0.0522(13) Uani 1 1 d . . . . .
H43 H 0.5017 0.4576 0.3445 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4515(4) 0.3668(3) 0.32276(15) 0.0727(17) Uani 1 1 d . . . . .
H44 H 0.4960 0.3349 0.3270 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3841(5) 0.3410(3) 0.30622(16) 0.083(2) Uani 1 1 d . . . . .
H45 H 0.3827 0.2920 0.2988 0.100 Uiso 1 1 calc R U . . .
C46 C 0.3181(4) 0.3879(3) 0.30048(17) 0.087(2) Uani 1 1 d . . . . .
H46 H 0.2717 0.3707 0.2891 0.104 Uiso 1 1 calc R U . . .
C47 C 0.3205(3) 0.4609(3) 0.31162(14) 0.0639(15) Uani 1 1 d . . . . .
H47 H 0.2749 0.4919 0.3080 0.077 Uiso 1 1 calc R U . . .
C48 C 0.5061(2) 0.7081(2) 0.45219(10) 0.0336(9) Uani 1 1 d . . . . .
C49 C 0.5583(3) 0.7644(3) 0.44128(12) 0.0448(11) Uani 1 1 d . . . . .
H49 H 0.5579 0.7778 0.4194 0.054 Uiso 1 1 calc R U . . .
C50 C 0.6111(3) 0.8010(3) 0.46263(13) 0.0563(14) Uani 1 1 d . . . . .
H50 H 0.6456 0.8388 0.4550 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6127(3) 0.7816(3) 0.49496(14) 0.0626(15) Uani 1 1 d . . . . .
H51 H 0.6488 0.8059 0.5092 0.075 Uiso 1 1 calc R U . . .
C52 C 0.5615(4) 0.7269(3) 0.50623(12) 0.0630(15) Uani 1 1 d . . . . .
H52 H 0.5626 0.7137 0.5282 0.076 Uiso 1 1 calc R U . . .
C53 C 0.5079(3) 0.6908(3) 0.48500(11) 0.0483(12) Uani 1 1 d . . . . .
H53 H 0.4723 0.6542 0.4930 0.058 Uiso 1 1 calc R U . . .
C54 C 0.3817(3) 0.5958(2) 0.44792(10) 0.0344(10) Uani 1 1 d . . . . .
C55 C 0.2995(3) 0.5991(3) 0.45822(12) 0.0481(12) Uani 1 1 d . . . . .
H55 H 0.2656 0.6380 0.4512 0.058 Uiso 1 1 calc R U . . .
C56 C 0.2669(4) 0.5450(3) 0.47899(13) 0.0628(16) Uani 1 1 d . . . . .
H56 H 0.2115 0.5477 0.4856 0.075 Uiso 1 1 calc R U . . .
C57 C 0.3165(4) 0.4872(3) 0.48983(13) 0.0690(18) Uani 1 1 d . . . . .
H57 H 0.2954 0.4520 0.5043 0.083 Uiso 1 1 calc R U . . .
C58 C 0.3964(4) 0.4822(3) 0.47917(13) 0.0618(15) Uani 1 1 d . . . . .
H58 H 0.4296 0.4427 0.4861 0.074 Uiso 1 1 calc R U . . .
C59 C 0.4292(3) 0.5351(2) 0.45812(11) 0.0457(12) Uani 1 1 d . . . . .
H59 H 0.4837 0.5301 0.4507 0.055 Uiso 1 1 calc R U . . .
C60 C 0.3565(3) 0.7427(2) 0.42101(11) 0.0359(10) Uani 1 1 d . . . . .
C61 C 0.3237(3) 0.7658(3) 0.39233(13) 0.0612(15) Uani 1 1 d . . . . .
H61 H 0.3411 0.7435 0.3730 0.073 Uiso 1 1 calc R U . . .
C62 C 0.2640(4) 0.8229(4) 0.39129(17) 0.093(2) Uani 1 1 d . . . . .
H62 H 0.2418 0.8379 0.3714 0.112 Uiso 1 1 calc R U . . .
C63 C 0.2389(4) 0.8560(4) 0.41892(19) 0.096(2) Uani 1 1 d . . . . .
H63 H 0.1996 0.8941 0.4181 0.115 Uiso 1 1 calc R U . . .
C64 C 0.2711(4) 0.8338(3) 0.44836(17) 0.091(2) Uani 1 1 d . . . . .
H64 H 0.2530 0.8563 0.4675 0.109 Uiso 1 1 calc R U . . .
C65 C 0.3300(4) 0.7783(3) 0.44948(14) 0.0676(16) Uani 1 1 d . . . . .
H65 H 0.3526 0.7642 0.4695 0.081 Uiso 1 1 calc R U . . .
C66 C 0.0059(3) 0.4125(4) 0.30155(10) 0.107(3) Uani 1 1 d D . . . .
H66 H -0.0001 0.3587 0.2980 0.129 Uiso 1 1 calc R U . A 1
Cl1 Cl -0.0871(3) 0.4453(6) 0.3122(2) 0.119(3) Uani 0.426(3) 1 d D U P B 1
Cl2 Cl 0.0449(7) 0.4506(6) 0.26589(18) 0.189(4) Uani 0.426(3) 1 d D U P B 1
Cl3 Cl 0.0810(4) 0.4248(6) 0.33153(19) 0.131(3) Uani 0.426(3) 1 d D U P B 1
Cl1B Cl -0.0574(5) 0.4790(5) 0.3209(2) 0.133(3) Uani 0.374(3) 1 d D U P B 2
Cl2B Cl -0.0159(7) 0.4078(7) 0.26180(14) 0.181(5) Uani 0.374(3) 1 d D U P B 2
Cl3B Cl 0.1044(3) 0.4257(7) 0.3133(2) 0.155(4) Uani 0.374(3) 1 d D U P B 2
Cl1C Cl -0.0991(4) 0.4241(13) 0.3043(6) 0.132(6) Uani 0.200(3) 1 d D U P B 3
Cl2C Cl 0.0368(14) 0.4240(12) 0.2610(2) 0.155(6) Uani 0.200(3) 1 d D U P B 3
Cl3C Cl 0.0590(9) 0.4742(9) 0.3252(4) 0.155(5) Uani 0.200(3) 1 d D U P B 3


_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 N1 2.106(3) . ?
Ir1 P3 2.2494(11) . ?
Ir1 P4 2.3827(11) . ?
Ir1 S1 2.5028(11) . ?
Ir1 H1A 1.58(4) . ?
Ir1 H1B 1.31(4) . ?
S1 P1 1.9987(15) . ?
S2 P2 1.9452(17) . ?
P3 C36 1.825(4) . ?
P3 C30 1.840(4) . ?
P3 C42 1.849(4) . ?
P2 C4 1.803(4) . ?
P2 C24 1.811(4) . ?
P2 C18 1.812(5) . ?
P1 C5 1.790(4) . ?
P1 C12 1.795(4) . ?
P1 C6 1.804(4) . ?
P4 C54 1.829(4) . ?
P4 C60 1.833(4) . ?
P4 C48 1.845(4) . ?
N1 N2 1.338(4) . ?
N1 C5 1.355(5) . ?
N2 N3 1.334(4) . ?
N3 C4 1.360(5) . ?
C4 C5 1.397(5) . ?
C6 C7 1.374(6) . ?
C6 C11 1.382(6) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.375(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.375(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.375(7) . ?
C18 C23 1.378(7) . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.382(6) . ?
C24 C25 1.386(6) . ?
C25 C26 1.385(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.376(6) . ?
C30 C31 1.390(6) . ?
C31 C32 1.374(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.382(6) . ?
C36 C41 1.390(6) . ?
C37 C38 1.390(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.378(6) . ?
C42 C47 1.379(6) . ?
C43 C44 1.394(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.357(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.373(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(7) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.381(6) . ?
C48 C49 1.386(6) . ?
C49 C50 1.382(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.370(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.359(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.386(6) . ?
C54 C59 1.391(6) . ?
C55 C56 1.392(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.379(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.356(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.386(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.352(6) . ?
C60 C65 1.396(6) . ?
C61 C62 1.402(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.340(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.371(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.373(7) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 Cl1 1.661(6) . ?
C66 Cl3B 1.668(6) . ?
C66 Cl2B 1.669(6) . ?
C66 Cl3C 1.700(7) . ?
C66 Cl1C 1.702(7) . ?
C66 Cl2 1.730(6) . ?
C66 Cl3 1.734(6) . ?
C66 Cl2C 1.748(7) . ?
C66 Cl1B 1.755(6) . ?
C66 H66 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
N1 Ir1 P3 160.66(9) . . ?
N1 Ir1 P4 91.52(9) . . ?
P3 Ir1 P4 106.98(4) . . ?
N1 Ir1 S1 83.22(9) . . ?
P3 Ir1 S1 100.55(4) . . ?
P4 Ir1 S1 94.22(4) . . ?
N1 Ir1 H1A 84.5(14) . . ?
P3 Ir1 H1A 76.5(14) . . ?
P4 Ir1 H1A 173.5(13) . . ?
S1 Ir1 H1A 90.4(13) . . ?
N1 Ir1 H1B 92.7(16) . . ?
P3 Ir1 H1B 82.5(16) . . ?
P4 Ir1 H1B 88.4(16) . . ?
S1 Ir1 H1B 175.2(16) . . ?
H1A Ir1 H1B 87(2) . . ?
P1 S1 Ir1 92.97(5) . . ?
C36 P3 C30 104.6(2) . . ?
C36 P3 C42 102.0(2) . . ?
C30 P3 C42 98.7(2) . . ?
C36 P3 Ir1 113.74(14) . . ?
C30 P3 Ir1 120.65(15) . . ?
C42 P3 Ir1 114.56(15) . . ?
C4 P2 C24 106.27(19) . . ?
C4 P2 C18 104.19(19) . . ?
C24 P2 C18 106.9(2) . . ?
C4 P2 S2 113.85(15) . . ?
C24 P2 S2 112.84(16) . . ?
C18 P2 S2 112.08(17) . . ?
C5 P1 C12 110.03(19) . . ?
C5 P1 C6 109.77(19) . . ?
C12 P1 C6 109.2(2) . . ?
C5 P1 S1 106.17(13) . . ?
C12 P1 S1 111.70(15) . . ?
C6 P1 S1 109.94(14) . . ?
C54 P4 C60 103.9(2) . . ?
C54 P4 C48 101.23(19) . . ?
C60 P4 C48 98.66(19) . . ?
C54 P4 Ir1 114.05(14) . . ?
C60 P4 Ir1 121.18(15) . . ?
C48 P4 Ir1 114.97(13) . . ?
N2 N1 C5 109.4(3) . . ?
N2 N1 Ir1 127.1(2) . . ?
C5 N1 Ir1 122.6(2) . . ?
N3 N2 N1 109.1(3) . . ?
N2 N3 C4 108.0(3) . . ?
N3 C4 C5 107.7(3) . . ?
N3 C4 P2 120.4(3) . . ?
C5 C4 P2 131.9(3) . . ?
N1 C5 C4 105.7(3) . . ?
N1 C5 P1 115.5(3) . . ?
C4 C5 P1 138.7(3) . . ?
C7 C6 C11 118.9(4) . . ?
C7 C6 P1 122.4(4) . . ?
C11 C6 P1 118.7(3) . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C6 C11 C10 121.5(5) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C17 C12 C13 118.6(4) . . ?
C17 C12 P1 122.6(3) . . ?
C13 C12 P1 118.8(4) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 121.0(5) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C23 118.6(5) . . ?
C19 C18 P2 118.4(4) . . ?
C23 C18 P2 122.6(4) . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.8(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C29 C24 C25 119.1(4) . . ?
C29 C24 P2 121.3(3) . . ?
C25 C24 P2 119.6(4) . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C35 C30 C31 118.6(4) . . ?
C35 C30 P3 116.5(3) . . ?
C31 C30 P3 124.9(4) . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C30 121.2(5) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
C37 C36 C41 116.9(4) . . ?
C37 C36 P3 121.6(3) . . ?
C41 C36 P3 121.5(3) . . ?
C36 C37 C38 121.7(5) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.4(5) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C43 C42 C47 117.7(4) . . ?
C43 C42 P3 123.0(3) . . ?
C47 C42 P3 119.3(4) . . ?
C42 C43 C44 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 120.0(6) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 121.4(5) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C53 C48 C49 117.7(4) . . ?
C53 C48 P4 124.1(3) . . ?
C49 C48 P4 117.9(3) . . ?
C50 C49 C48 120.7(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C49 120.3(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 120.0(5) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.9(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C48 C53 C52 121.4(5) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C55 C54 C59 117.6(4) . . ?
C55 C54 P4 124.6(4) . . ?
C59 C54 P4 117.8(3) . . ?
C54 C55 C56 120.9(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 119.4(5) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C59 120.9(5) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C54 120.9(5) . . ?
C58 C59 H59 119.5 . . ?
C54 C59 H59 119.5 . . ?
C61 C60 C65 118.0(4) . . ?
C61 C60 P4 121.3(4) . . ?
C65 C60 P4 120.7(4) . . ?
C60 C61 C62 121.0(5) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C63 C62 C61 120.1(6) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.2(6) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 119.9(6) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C60 120.8(5) . . ?
C64 C65 H65 119.6 . . ?
C60 C65 H65 119.6 . . ?
Cl3B C66 Cl2B 119.2(5) . . ?
Cl3C C66 Cl1C 112.2(6) . . ?
Cl1 C66 Cl2 114.0(5) . . ?
Cl1 C66 Cl3 113.1(4) . . ?
Cl2 C66 Cl3 107.3(5) . . ?
Cl3C C66 Cl2C 109.0(6) . . ?
Cl1C C66 Cl2C 109.2(6) . . ?
Cl3B C66 Cl1B 108.7(5) . . ?
Cl2B C66 Cl1B 110.7(4) . . ?
Cl1 C66 H66 107.4 . . ?
Cl2 C66 H66 107.4 . . ?
Cl3 C66 H66 107.4 . . ?

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
C5 N1 N2 N3 0.5(4) . . . . ?
Ir1 N1 N2 N3 169.5(3) . . . . ?
N1 N2 N3 C4 -0.6(4) . . . . ?
N2 N3 C4 C5 0.5(5) . . . . ?
N2 N3 C4 P2 -178.1(3) . . . . ?
C24 P2 C4 N3 -95.0(4) . . . . ?
C18 P2 C4 N3 17.8(4) . . . . ?
S2 P2 C4 N3 140.2(3) . . . . ?
C24 P2 C4 C5 86.9(4) . . . . ?
C18 P2 C4 C5 -160.3(4) . . . . ?
S2 P2 C4 C5 -37.9(4) . . . . ?
N2 N1 C5 C4 -0.2(4) . . . . ?
Ir1 N1 C5 C4 -169.8(2) . . . . ?
N2 N1 C5 P1 -177.9(3) . . . . ?
Ir1 N1 C5 P1 12.5(4) . . . . ?
N3 C4 C5 N1 -0.2(4) . . . . ?
P2 C4 C5 N1 178.1(3) . . . . ?
N3 C4 C5 P1 176.7(4) . . . . ?
P2 C4 C5 P1 -5.0(7) . . . . ?
C12 P1 C5 N1 -97.6(3) . . . . ?
C6 P1 C5 N1 142.2(3) . . . . ?
S1 P1 C5 N1 23.4(3) . . . . ?
C12 P1 C5 C4 85.8(5) . . . . ?
C6 P1 C5 C4 -34.4(5) . . . . ?
S1 P1 C5 C4 -153.2(4) . . . . ?
C5 P1 C6 C7 123.4(4) . . . . ?
C12 P1 C6 C7 2.7(4) . . . . ?
S1 P1 C6 C7 -120.2(4) . . . . ?
C5 P1 C6 C11 -58.4(4) . . . . ?
C12 P1 C6 C11 -179.1(3) . . . . ?
S1 P1 C6 C11 58.0(4) . . . . ?
C11 C6 C7 C8 -0.5(7) . . . . ?
P1 C6 C7 C8 177.6(4) . . . . ?
C6 C7 C8 C9 1.1(8) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C7 C6 C11 C10 0.0(7) . . . . ?
P1 C6 C11 C10 -178.3(4) . . . . ?
C9 C10 C11 C6 0.1(8) . . . . ?
C5 P1 C12 C17 -17.2(4) . . . . ?
C6 P1 C12 C17 103.3(4) . . . . ?
S1 P1 C12 C17 -134.9(3) . . . . ?
C5 P1 C12 C13 161.1(4) . . . . ?
C6 P1 C12 C13 -78.3(4) . . . . ?
S1 P1 C12 C13 43.5(4) . . . . ?
C17 C12 C13 C14 -0.8(8) . . . . ?
P1 C12 C13 C14 -179.2(5) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C13 C12 C17 C16 0.5(7) . . . . ?
P1 C12 C17 C16 178.8(4) . . . . ?
C15 C16 C17 C12 0.4(8) . . . . ?
C4 P2 C18 C19 78.3(4) . . . . ?
C24 P2 C18 C19 -169.4(4) . . . . ?
S2 P2 C18 C19 -45.2(4) . . . . ?
C4 P2 C18 C23 -108.4(4) . . . . ?
C24 P2 C18 C23 3.9(5) . . . . ?
S2 P2 C18 C23 128.1(4) . . . . ?
C23 C18 C19 C20 0.6(8) . . . . ?
P2 C18 C19 C20 174.2(4) . . . . ?
C18 C19 C20 C21 -0.7(9) . . . . ?
C19 C20 C21 C22 0.2(10) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C19 C18 C23 C22 -0.1(8) . . . . ?
P2 C18 C23 C22 -173.4(4) . . . . ?
C21 C22 C23 C18 -0.3(9) . . . . ?
C4 P2 C24 C29 28.4(4) . . . . ?
C18 P2 C24 C29 -82.4(4) . . . . ?
S2 P2 C24 C29 153.9(3) . . . . ?
C4 P2 C24 C25 -149.4(4) . . . . ?
C18 P2 C24 C25 99.7(4) . . . . ?
S2 P2 C24 C25 -24.0(4) . . . . ?
C29 C24 C25 C26 -0.6(7) . . . . ?
P2 C24 C25 C26 177.3(4) . . . . ?
C24 C25 C26 C27 -1.5(8) . . . . ?
C25 C26 C27 C28 2.8(9) . . . . ?
C26 C27 C28 C29 -2.1(9) . . . . ?
C27 C28 C29 C24 -0.1(8) . . . . ?
C25 C24 C29 C28 1.4(7) . . . . ?
P2 C24 C29 C28 -176.5(4) . . . . ?
C36 P3 C30 C35 172.9(4) . . . . ?
C42 P3 C30 C35 67.9(4) . . . . ?
Ir1 P3 C30 C35 -57.5(4) . . . . ?
C36 P3 C30 C31 -5.7(5) . . . . ?
C42 P3 C30 C31 -110.6(4) . . . . ?
Ir1 P3 C30 C31 124.0(4) . . . . ?
C35 C30 C31 C32 1.5(8) . . . . ?
P3 C30 C31 C32 179.9(4) . . . . ?
C30 C31 C32 C33 -1.2(10) . . . . ?
C31 C32 C33 C34 -0.3(11) . . . . ?
C32 C33 C34 C35 1.6(11) . . . . ?
C33 C34 C35 C30 -1.4(10) . . . . ?
C31 C30 C35 C34 -0.2(8) . . . . ?
P3 C30 C35 C34 -178.8(5) . . . . ?
C30 P3 C36 C37 61.4(4) . . . . ?
C42 P3 C36 C37 163.8(4) . . . . ?
Ir1 P3 C36 C37 -72.2(4) . . . . ?
C30 P3 C36 C41 -120.5(4) . . . . ?
C42 P3 C36 C41 -18.1(4) . . . . ?
Ir1 P3 C36 C41 105.8(4) . . . . ?
C41 C36 C37 C38 1.2(7) . . . . ?
P3 C36 C37 C38 179.3(4) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
C39 C40 C41 C36 -1.0(8) . . . . ?
C37 C36 C41 C40 -0.2(7) . . . . ?
P3 C36 C41 C40 -178.4(4) . . . . ?
C36 P3 C42 C43 110.8(4) . . . . ?
C30 P3 C42 C43 -142.1(4) . . . . ?
Ir1 P3 C42 C43 -12.5(5) . . . . ?
C36 P3 C42 C47 -67.4(4) . . . . ?
C30 P3 C42 C47 39.6(4) . . . . ?
Ir1 P3 C42 C47 169.2(4) . . . . ?
C47 C42 C43 C44 0.3(8) . . . . ?
P3 C42 C43 C44 -178.0(4) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C43 C44 C45 C46 -1.1(10) . . . . ?
C44 C45 C46 C47 -0.1(11) . . . . ?
C43 C42 C47 C46 -1.5(8) . . . . ?
P3 C42 C47 C46 176.8(5) . . . . ?
C45 C46 C47 C42 1.5(10) . . . . ?
C54 P4 C48 C53 -6.8(4) . . . . ?
C60 P4 C48 C53 99.4(4) . . . . ?
Ir1 P4 C48 C53 -130.2(3) . . . . ?
C54 P4 C48 C49 178.6(3) . . . . ?
C60 P4 C48 C49 -75.2(4) . . . . ?
Ir1 P4 C48 C49 55.2(4) . . . . ?
C53 C48 C49 C50 1.0(7) . . . . ?
P4 C48 C49 C50 175.9(4) . . . . ?
C48 C49 C50 C51 0.3(8) . . . . ?
C49 C50 C51 C52 -0.8(8) . . . . ?
C50 C51 C52 C53 0.0(8) . . . . ?
C49 C48 C53 C52 -1.8(7) . . . . ?
P4 C48 C53 C52 -176.4(4) . . . . ?
C51 C52 C53 C48 1.4(8) . . . . ?
C60 P4 C54 C55 8.4(4) . . . . ?
C48 P4 C54 C55 110.3(4) . . . . ?
Ir1 P4 C54 C55 -125.6(4) . . . . ?
C60 P4 C54 C59 -170.1(3) . . . . ?
C48 P4 C54 C59 -68.2(4) . . . . ?
Ir1 P4 C54 C59 55.9(4) . . . . ?
C59 C54 C55 C56 2.3(7) . . . . ?
P4 C54 C55 C56 -176.2(4) . . . . ?
C54 C55 C56 C57 0.4(8) . . . . ?
C55 C56 C57 C58 -2.3(8) . . . . ?
C56 C57 C58 C59 1.4(8) . . . . ?
C57 C58 C59 C54 1.4(8) . . . . ?
C55 C54 C59 C58 -3.3(7) . . . . ?
P4 C54 C59 C58 175.4(4) . . . . ?
C54 P4 C60 C61 -119.2(4) . . . . ?
C48 P4 C60 C61 136.8(4) . . . . ?
Ir1 P4 C60 C61 10.6(5) . . . . ?
C54 P4 C60 C65 60.2(4) . . . . ?
C48 P4 C60 C65 -43.7(4) . . . . ?
Ir1 P4 C60 C65 -169.9(4) . . . . ?
C65 C60 C61 C62 -1.0(8) . . . . ?
P4 C60 C61 C62 178.5(5) . . . . ?
C60 C61 C62 C63 0.5(10) . . . . ?
C61 C62 C63 C64 -0.4(12) . . . . ?
C62 C63 C64 C65 0.9(12) . . . . ?
C63 C64 C65 C60 -1.4(10) . . . . ?
C61 C60 C65 C64 1.5(8) . . . . ?
P4 C60 C65 C64 -178.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17 S2 0.93 2.96 3.491(5) 117.7 .
C19 H19 Cl1B 0.93 2.75 3.498(10) 137.7 1_655
C25 H25 S2 0.93 2.91 3.360(5) 111.4 .
C41 H41 Cl2 0.93 2.98 3.678(11) 132.7 6_656
C47 H47 Cl3B 0.93 2.99 3.523(8) 118.1 .
C49 H49 S1 0.93 2.83 3.673(5) 151.8 .

_refine_diff_density_max         0.940
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-1

