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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a-Cl
_database_code_depnum_ccdc_archive 'CCDC 1486492'
_audit_update_record             
;
2016-06-19 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

# start Validation Reply Form ================================================ 

_vrf_THETM01_1a-Cl               
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575 
RESPONSE: This might be caused by the poor quality of the crystal used that 
it also diffracted very weakly. However it was without doubt the best crystal 
selected after a rigorous analysis of the crystals obtained. 
;

_vrf_PLAT340_1a-Cl               
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01168 Ang.
RESPONSE: This might be caused by the poor quality of the crystal used that 
it also diffracted very weakly. However it was without doubt the best crystal 
selected after a rigorous analysis of the crystals obtained.
;

# end Validation Reply Form ================================================== 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H31 N3 P, Cl'
_chemical_formula_sum            'C31 H31 Cl N3 P'
_chemical_formula_weight         512.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.8606(15)
_cell_length_b                   27.202(4)
_cell_length_c                   12.531(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.027(6)
_cell_angle_gamma                90.00
_cell_volume                     2837.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1001
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      19.01

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   
; 
program SADABS, Bruker (2001). 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-Nonius X8kappa APEX II CCD area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17580
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         23.50
_reflns_number_total             4176
_reflns_number_gt                2068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1423P)²+0.0000P] 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       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4176
_refine_ls_number_parameters     353
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2702
_refine_ls_wR_factor_gt          0.2374
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.985
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.5052(2) 0.28085(7) 0.50904(15) 0.0540(6) Uani 1 1 d . . .
P1 P 0.9232(2) 0.04615(8) 0.66293(18) 0.0616(7) Uani 1 1 d . . .
N1 N 1.0044(6) 0.2839(2) 0.5019(5) 0.0425(13) Uani 1 1 d . . .
N2 N 0.8256(6) 0.2426(2) 0.3706(5) 0.0436(15) Uani 1 1 d . . .
N3 N 0.8315(6) 0.1467(2) 0.4372(5) 0.0491(15) Uani 1 1 d . A .
C1 C 0.8543(7) 0.2664(2) 0.4681(5) 0.0392(17) Uani 1 1 d . . .
H1 H 0.7804 0.2704 0.5073 0.047 Uiso 1 1 calc R . .
C2 C 0.9631(8) 0.2439(3) 0.3425(6) 0.0525(19) Uani 1 1 d . . .
H2 H 0.9776 0.2291 0.2780 0.063 Uiso 1 1 calc R . .
C3 C 1.0739(8) 0.2704(3) 0.4244(6) 0.0487(19) Uani 1 1 d . . .
H3 H 1.1798 0.2782 0.4272 0.058 Uiso 1 1 calc R . .
C4 C 1.0782(8) 0.3113(3) 0.6055(6) 0.0438(17) Uani 1 1 d . . .
C5 C 1.2033(7) 0.2881(3) 0.6938(6) 0.0423(17) Uani 1 1 d . . .
C6 C 1.2724(7) 0.3144(3) 0.7932(6) 0.0467(19) Uani 1 1 d . . .
H6 H 1.3562 0.2995 0.8536 0.056 Uiso 1 1 calc R . .
C7 C 1.2237(9) 0.3619(3) 0.8080(6) 0.059(2) Uani 1 1 d . . .
C8 C 1.0980(10) 0.3824(3) 0.7212(6) 0.066(2) Uani 1 1 d . . .
H8 H 1.0606 0.4142 0.7316 0.079 Uiso 1 1 calc R . .
C9 C 1.0231(9) 0.3576(3) 0.6170(6) 0.057(2) Uani 1 1 d . . .
C10 C 1.2538(8) 0.2363(3) 0.6824(6) 0.056(2) Uani 1 1 d . . .
H10A H 1.3130 0.2354 0.6292 0.084 Uiso 1 1 calc R . .
H10B H 1.1583 0.2153 0.6538 0.084 Uiso 1 1 calc R . .
H10C H 1.3229 0.2242 0.7568 0.084 Uiso 1 1 calc R . .
C11 C 1.3027(11) 0.3907(3) 0.9186(7) 0.089(3) Uani 1 1 d . . .
H11A H 1.4198 0.3893 0.9394 0.134 Uiso 1 1 calc R . .
H11B H 1.2713 0.3762 0.9795 0.134 Uiso 1 1 calc R . .
H11C H 1.2674 0.4251 0.9074 0.134 Uiso 1 1 calc R . .
C12 C 0.8834(10) 0.3814(3) 0.5222(7) 0.078(3) Uani 1 1 d . . .
H12A H 0.8855 0.3705 0.4482 0.117 Uiso 1 1 calc R . .
H12B H 0.8939 0.4172 0.5276 0.117 Uiso 1 1 calc R . .
H12C H 0.7814 0.3716 0.5303 0.117 Uiso 1 1 calc R . .
C13 C 0.6824(7) 0.2128(2) 0.3129(6) 0.0447(18) Uani 1 1 d . . .
H13A H 0.6458 0.2192 0.2302 0.054 Uiso 1 1 calc R . .
H13B H 0.5945 0.2221 0.3409 0.054 Uiso 1 1 calc R . .
C14 C 0.7208(8) 0.1588(3) 0.3354(6) 0.0508(19) Uani 1 1 d . . .
C15 C 0.6448(11) 0.1241(3) 0.2550(7) 0.080(3) Uani 1 1 d . . .
H15 H 0.5692 0.1335 0.1837 0.097 Uiso 1 1 calc R . .
C16 C 0.6817(14) 0.0750(4) 0.2810(8) 0.121(4) Uani 1 1 d . . .
H16 H 0.6305 0.0501 0.2277 0.146 Uiso 1 1 calc R . .
C17 C 0.7922(12) 0.0626(3) 0.3839(8) 0.089(3) Uani 1 1 d . A .
H17 H 0.8175 0.0291 0.4024 0.106 Uiso 1 1 calc R . .
C18 C 0.8665(9) 0.0986(3) 0.4602(6) 0.060(2) Uani 1 1 d . . .
C19 C 0.9920(9) 0.0867(3) 0.5733(6) 0.064(2) Uani 1 1 d . A .
H19A H 1.0300 0.1179 0.6147 0.076 Uiso 1 1 calc R . .
H19B H 1.0849 0.0712 0.5598 0.076 Uiso 1 1 calc R . .
C20 C 0.7583(9) 0.0800(3) 0.6886(6) 0.055(2) Uani 1 1 d . A .
C21 C 0.6565(10) 0.0517(3) 0.7252(7) 0.076(3) Uani 1 1 d . . .
H21 H 0.6681 0.0169 0.7297 0.091 Uiso 1 1 calc R A .
C22 C 0.5364(11) 0.0746(4) 0.7558(8) 0.087(3) Uani 1 1 d . A .
H22 H 0.4693 0.0552 0.7840 0.105 Uiso 1 1 calc R . .
C23 C 0.5127(11) 0.1245(4) 0.7460(8) 0.082(3) Uani 1 1 d . . .
H23 H 0.4306 0.1396 0.7675 0.098 Uiso 1 1 calc R A .
C24 C 0.6125(10) 0.1530(3) 0.7036(7) 0.072(2) Uani 1 1 d . A .
H24 H 0.5961 0.1874 0.6933 0.086 Uiso 1 1 calc R . .
C25 C 0.7338(9) 0.1304(3) 0.6772(7) 0.064(2) Uani 1 1 d . . .
H25 H 0.8028 0.1498 0.6506 0.077 Uiso 1 1 calc R A .
C26A C 1.0935(7) 0.0534(2) 0.7955(4) 0.057(3) Uani 0.62 1 d PGU A 1
C27A C 1.1559(9) 0.01044(17) 0.8540(6) 0.074(4) Uani 0.62 1 d PGU A 1
H27A H 1.1142 -0.0206 0.8227 0.088 Uiso 0.62 1 calc PR A 1
C28A C 1.2794(10) 0.0128(2) 0.9584(6) 0.093(4) Uani 0.62 1 d PGU A 1
H28A H 1.3220 -0.0165 0.9984 0.112 Uiso 0.62 1 calc PR A 1
C29A C 1.3404(8) 0.0582(3) 1.0043(5) 0.095(4) Uani 0.62 1 d PGU A 1
H29A H 1.4248 0.0598 1.0757 0.114 Uiso 0.62 1 calc PR A 1
C30A C 1.2780(7) 0.10114(19) 0.9458(5) 0.083(4) Uani 0.62 1 d PGU A 1
H30A H 1.3197 0.1321 0.9772 0.099 Uiso 0.62 1 calc PR A 1
C31A C 1.1546(7) 0.09876(18) 0.8414(5) 0.070(4) Uani 0.62 1 d PGU A 1
H31A H 1.1119 0.1281 0.8014 0.084 Uiso 0.62 1 calc PR A 1
C26B C 1.0711(6) 0.0549(2) 0.8100(4) 0.063(4) Uani 0.38 1 d PGU A 2
C27B C 1.0781(9) 0.0168(2) 0.8855(6) 0.080(5) Uani 0.38 1 d PGU A 2
H27B H 1.0125 -0.0115 0.8605 0.096 Uiso 0.38 1 calc PR A 2
C28B C 1.1810(11) 0.0200(3) 0.9975(5) 0.092(6) Uani 0.38 1 d PGU A 2
H28B H 1.1857 -0.0060 1.0490 0.110 Uiso 0.38 1 calc PR A 2
C29B C 1.2770(10) 0.0614(3) 1.0340(4) 0.082(5) Uani 0.38 1 d PGU A 2
H29B H 1.3473 0.0636 1.1106 0.099 Uiso 0.38 1 calc PR A 2
C30B C 1.2700(8) 0.0995(2) 0.9586(5) 0.078(5) Uani 0.38 1 d PGU A 2
H30B H 1.3357 0.1277 0.9836 0.094 Uiso 0.38 1 calc PR A 2
C31B C 1.1671(7) 0.09622(17) 0.8466(5) 0.071(5) Uani 0.38 1 d PGU A 2
H31B H 1.1624 0.1223 0.7950 0.085 Uiso 0.38 1 calc PR 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
P1 C19 1.823(8) . ?
P1 C26A 1.833(5) . ?
P1 C20 1.846(8) . ?
P1 C26B 1.875(5) . ?
N1 C1 1.337(8) . ?
N1 C3 1.366(8) . ?
N1 C4 1.446(8) . ?
N2 C1 1.328(8) . ?
N2 C2 1.380(8) . ?
N2 C13 1.470(8) . ?
N3 C18 1.355(9) . ?
N3 C14 1.356(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.375(9) . ?
C4 C5 1.418(9) . ?
C5 C6 1.383(9) . ?
C5 C10 1.502(9) . ?
C6 C7 1.396(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(10) . ?
C7 C11 1.536(10) . ?
C8 C9 1.416(10) . ?
C8 H8 0.9500 . ?
C9 C12 1.535(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.512(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.377(10) . ?
C15 C16 1.388(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.507(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.378(10) . ?
C20 C25 1.388(10) . ?
C21 C22 1.395(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 P1 C26A 98.5(3) . . ?
C19 P1 C20 104.9(4) . . ?
C26A P1 C20 104.1(3) . . ?
C19 P1 C26B 105.1(3) . . ?
C20 P1 C26B 95.4(3) . . ?
C1 N1 C3 108.8(6) . . ?
C1 N1 C4 124.2(5) . . ?
C3 N1 C4 127.0(5) . . ?
C1 N2 C2 108.4(6) . . ?
C1 N2 C13 125.6(5) . . ?
C2 N2 C13 125.3(6) . . ?
C18 N3 C14 118.3(6) . . ?
N2 C1 N1 108.7(5) . . ?
N2 C1 H1 125.7 . . ?
N1 C1 H1 125.7 . . ?
C3 C2 N2 107.1(6) . . ?
C3 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
C2 C3 N1 107.1(6) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C9 C4 C5 122.4(6) . . ?
C9 C4 N1 120.0(6) . . ?
C5 C4 N1 117.6(6) . . ?
C6 C5 C4 117.4(6) . . ?
C6 C5 C10 121.1(6) . . ?
C4 C5 C10 121.5(6) . . ?
C5 C6 C7 122.4(6) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 118.2(7) . . ?
C8 C7 C11 120.0(7) . . ?
C6 C7 C11 121.8(7) . . ?
C7 C8 C9 122.0(7) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.5(7) . . ?
C4 C9 C12 121.7(7) . . ?
C8 C9 C12 120.8(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 110.0(5) . . ?
N2 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C14 C15 122.5(7) . . ?
N3 C14 C13 117.1(6) . . ?
C15 C14 C13 120.5(7) . . ?
C14 C15 C16 118.1(8) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.1(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N3 C18 C17 121.5(7) . . ?
N3 C18 C19 116.6(7) . . ?
C17 C18 C19 121.9(8) . . ?
C18 C19 P1 114.5(6) . . ?
C18 C19 H19A 108.6 . . ?
P1 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
P1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C25 119.3(8) . . ?
C21 C20 P1 115.3(6) . . ?
C25 C20 P1 125.4(6) . . ?
C20 C21 C22 119.3(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 121.7(9) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.7(8) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.3(8) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C20 121.7(8) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A P1 116.3(4) . . ?
C31A C26A P1 123.6(4) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B P1 115.3(4) . . ?
C31B C26B P1 124.7(4) . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C26B C31B H31B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 1.4(7) . . . . ?
C13 N2 C1 N1 171.8(5) . . . . ?
C3 N1 C1 N2 -0.6(7) . . . . ?
C4 N1 C1 N2 -179.2(6) . . . . ?
C1 N2 C2 C3 -1.7(8) . . . . ?
C13 N2 C2 C3 -172.1(6) . . . . ?
N2 C2 C3 N1 1.3(8) . . . . ?
C1 N1 C3 C2 -0.5(8) . . . . ?
C4 N1 C3 C2 178.1(6) . . . . ?
C1 N1 C4 C9 -67.6(9) . . . . ?
C3 N1 C4 C9 114.0(8) . . . . ?
C1 N1 C4 C5 110.4(7) . . . . ?
C3 N1 C4 C5 -68.0(9) . . . . ?
C9 C4 C5 C6 -1.4(10) . . . . ?
N1 C4 C5 C6 -179.4(5) . . . . ?
C9 C4 C5 C10 175.7(6) . . . . ?
N1 C4 C5 C10 -2.3(9) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C10 C5 C6 C7 -177.4(6) . . . . ?
C5 C6 C7 C8 2.3(11) . . . . ?
C5 C6 C7 C11 -179.5(7) . . . . ?
C6 C7 C8 C9 -2.7(12) . . . . ?
C11 C7 C8 C9 178.9(8) . . . . ?
C5 C4 C9 C8 1.0(11) . . . . ?
N1 C4 C9 C8 178.9(6) . . . . ?
C5 C4 C9 C12 -177.7(7) . . . . ?
N1 C4 C9 C12 0.2(10) . . . . ?
C7 C8 C9 C4 1.2(12) . . . . ?
C7 C8 C9 C12 179.8(8) . . . . ?
C1 N2 C13 C14 -100.8(7) . . . . ?
C2 N2 C13 C14 68.0(8) . . . . ?
C18 N3 C14 C15 -0.7(10) . . . . ?
C18 N3 C14 C13 179.0(6) . . . . ?
N2 C13 C14 N3 32.1(8) . . . . ?
N2 C13 C14 C15 -148.1(7) . . . . ?
N3 C14 C15 C16 1.3(13) . . . . ?
C13 C14 C15 C16 -178.5(8) . . . . ?
C14 C15 C16 C17 -0.7(16) . . . . ?
C15 C16 C17 C18 -0.4(17) . . . . ?
C14 N3 C18 C17 -0.4(11) . . . . ?
C14 N3 C18 C19 179.0(6) . . . . ?
C16 C17 C18 N3 1.0(15) . . . . ?
C16 C17 C18 C19 -178.4(9) . . . . ?
N3 C18 C19 P1 122.0(6) . . . . ?
C17 C18 C19 P1 -58.6(10) . . . . ?
C26A P1 C19 C18 -168.4(6) . . . . ?
C20 P1 C19 C18 -61.3(7) . . . . ?
C26B P1 C19 C18 -161.2(6) . . . . ?
C19 P1 C20 C21 161.5(6) . . . . ?
C26A P1 C20 C21 -95.5(6) . . . . ?
C26B P1 C20 C21 -91.2(6) . . . . ?
C19 P1 C20 C25 -20.6(7) . . . . ?
C26A P1 C20 C25 82.4(7) . . . . ?
C26B P1 C20 C25 86.7(7) . . . . ?
C25 C20 C21 C22 -3.3(12) . . . . ?
P1 C20 C21 C22 174.7(7) . . . . ?
C20 C21 C22 C23 2.6(14) . . . . ?
C21 C22 C23 C24 0.3(15) . . . . ?
C22 C23 C24 C25 -2.4(13) . . . . ?
C23 C24 C25 C20 1.7(12) . . . . ?
C21 C20 C25 C24 1.2(12) . . . . ?
P1 C20 C25 C24 -176.6(6) . . . . ?
C19 P1 C26A C27A -133.7(4) . . . . ?
C20 P1 C26A C27A 118.5(4) . . . . ?
C26B P1 C26A C27A 92.5(2) . . . . ?
C19 P1 C26A C31A 50.0(5) . . . . ?
C20 P1 C26A C31A -57.8(5) . . . . ?
C26B P1 C26A C31A -83.8(3) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
P1 C26A C27A C28A -176.5(5) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
P1 C26A C31A C30A 176.2(6) . . . . ?
C19 P1 C26B C27B -158.7(4) . . . . ?
C26A P1 C26B C27B -111.1(2) . . . . ?
C20 P1 C26B C27B 94.2(4) . . . . ?
C19 P1 C26B C31B 22.9(6) . . . . ?
C26A P1 C26B C31B 70.5(4) . . . . ?
C20 P1 C26B C31B -84.2(5) . . . . ?
C31B C26B C27B C28B 0.0 . . . . ?
P1 C26B C27B C28B -178.5(5) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C26B 0.0 . . . . ?
C27B C26B C31B C30B 0.0 . . . . ?
P1 C26B C31B C30B 178.3(6) . . . . ?

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
C1 H1 Cl1 0.95 2.46 3.327(6) 151.4 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1486493'
_audit_update_record             
;
2016-06-19 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;



# start Validation Reply Form ================================================

_vrf_PLAT971_2a                  
;
PROBLEM: Check Calcd Residual Density  1.29A From     Ag1       4.50 eA-3 
RESPONSE: This residual density maximum too close to silver center does not 
make chemical sense. This might be caused by the poor quality of the crystal 
used. However it was without doubt the best crystal selected after a 
rigorous analysis of the crystals obtained. 
;


# end Validation Reply Form ==================================================


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C31 H30 Cl N3 P Pd), 0.5(Ag2 Cl6), C H2 Cl2'
_chemical_formula_sum            'C63 H62 Ag Cl7 N6 P2 Pd2'
_chemical_formula_weight         1533.95

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9582(4)
_cell_length_b                   14.6903(5)
_cell_length_c                   18.8464(6)
_cell_angle_alpha                76.776(2)
_cell_angle_beta                 84.078(2)
_cell_angle_gamma                79.620(2)
_cell_volume                     3163.56(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.18

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40011
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.25
_reflns_number_total             11449
_reflns_number_gt                9235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0868P)²+12.1817P] 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         11449
_refine_ls_number_parameters     736
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.05173(4) 0.34087(3) 0.24623(2) 0.02512(10) Uani 1 1 d . . .
Cl1 Cl 0.07335(12) 0.22023(10) 0.34645(8) 0.0337(3) Uani 1 1 d U . .
P1 P -0.09390(12) 0.28951(10) 0.20762(8) 0.0275(3) Uani 1 1 d . . .
N1 N 0.1916(4) 0.4362(3) 0.3334(3) 0.0326(11) Uani 1 1 d . . .
N2 N 0.2257(4) 0.4662(4) 0.2176(3) 0.0351(11) Uani 1 1 d . . .
N3 N 0.0180(4) 0.4480(3) 0.1547(2) 0.0297(10) Uani 1 1 d . . .
C1 C 0.1677(5) 0.4130(4) 0.2710(3) 0.0308(12) Uani 1 1 d . . .
C2 C 0.2838(6) 0.5224(5) 0.2445(4) 0.0456(17) Uani 1 1 d . . .
H2 H 0.3305 0.5659 0.2173 0.055 Uiso 1 1 calc R . .
C3 C 0.2613(6) 0.5034(5) 0.3165(4) 0.0462(17) Uani 1 1 d . . .
H3 H 0.2889 0.5316 0.3503 0.055 Uiso 1 1 calc R . .
C4 C 0.1506(5) 0.3969(4) 0.4068(3) 0.0316(13) Uani 1 1 d . . .
C5 C 0.0366(6) 0.4147(5) 0.4283(4) 0.0406(15) Uani 1 1 d . . .
C6 C 0.0019(7) 0.3720(6) 0.4995(4) 0.060(2) Uani 1 1 d . . .
H6 H -0.0761 0.3838 0.5159 0.072 Uiso 1 1 calc R . .
C7 C 0.0789(9) 0.3129(6) 0.5462(4) 0.066(3) Uani 1 1 d . . .
C8 C 0.1919(8) 0.2981(5) 0.5226(4) 0.055(2) Uani 1 1 d . . .
H8 H 0.2448 0.2578 0.5550 0.065 Uiso 1 1 calc R . .
C9 C 0.2315(6) 0.3399(4) 0.4533(3) 0.0428(16) Uani 1 1 d . . .
C10 C -0.0497(7) 0.4777(7) 0.3775(5) 0.064(2) Uani 1 1 d . . .
H10A H -0.0152 0.5302 0.3469 0.097 Uiso 1 1 calc R . .
H10B H -0.1161 0.5029 0.4063 0.097 Uiso 1 1 calc R . .
H10C H -0.0737 0.4406 0.3463 0.097 Uiso 1 1 calc R . .
C11 C 0.0393(13) 0.2660(9) 0.6227(5) 0.117(5) Uani 1 1 d . . .
H11A H 0.0638 0.1973 0.6304 0.176 Uiso 1 1 calc R . .
H11B H -0.0440 0.2798 0.6287 0.176 Uiso 1 1 calc R . .
H11C H 0.0724 0.2905 0.6585 0.176 Uiso 1 1 calc R . .
C12 C 0.3570(7) 0.3252(6) 0.4313(5) 0.058(2) Uani 1 1 d . . .
H12A H 0.3874 0.3833 0.4295 0.088 Uiso 1 1 calc R . .
H12B H 0.3688 0.3094 0.3830 0.088 Uiso 1 1 calc R . .
H12C H 0.3964 0.2731 0.4671 0.088 Uiso 1 1 calc R . .
C13 C 0.2178(6) 0.4676(5) 0.1402(3) 0.0395(15) Uani 1 1 d . . .
H13A H 0.2470 0.4036 0.1311 0.047 Uiso 1 1 calc R . .
H13B H 0.2664 0.5118 0.1100 0.047 Uiso 1 1 calc R . .
C14 C 0.0990(6) 0.4974(4) 0.1176(3) 0.0375(14) Uani 1 1 d . . .
C15 C 0.0699(7) 0.5732(4) 0.0607(3) 0.0430(16) Uani 1 1 d . . .
H15 H 0.1262 0.6089 0.0354 0.052 Uiso 1 1 calc R . .
C16 C -0.0398(7) 0.5967(5) 0.0406(3) 0.052(2) Uani 1 1 d . . .
H16 H -0.0600 0.6495 0.0019 0.062 Uiso 1 1 calc R . .
C17 C -0.1211(7) 0.5443(4) 0.0763(3) 0.0445(17) Uani 1 1 d . . .
H17 H -0.1971 0.5597 0.0617 0.053 Uiso 1 1 calc R . .
C18 C -0.0908(6) 0.4681(4) 0.1341(3) 0.0340(13) Uani 1 1 d . . .
C19 C -0.1747(5) 0.4075(4) 0.1754(3) 0.0363(14) Uani 1 1 d . . .
H19A H -0.2337 0.4045 0.1431 0.044 Uiso 1 1 calc R . .
H19B H -0.2127 0.4339 0.2172 0.044 Uiso 1 1 calc R . .
C20 C -0.1869(5) 0.2161(4) 0.2663(3) 0.0309(12) Uani 1 1 d . . .
C21 C -0.2972(6) 0.2505(6) 0.2864(4) 0.0564(19) Uani 1 1 d . . .
H21 H -0.3274 0.3156 0.2702 0.068 Uiso 1 1 calc R . .
C22 C -0.3642(7) 0.1889(7) 0.3307(5) 0.068(2) Uani 1 1 d . . .
H22 H -0.4402 0.2125 0.3457 0.081 Uiso 1 1 calc R . .
C23 C -0.3226(6) 0.0963(6) 0.3525(4) 0.0523(18) Uani 1 1 d . . .
H23 H -0.3691 0.0555 0.3834 0.063 Uiso 1 1 calc R . .
C24 C -0.2138(8) 0.0601(6) 0.3308(4) 0.059(2) Uani 1 1 d . . .
H24 H -0.1856 -0.0058 0.3445 0.071 Uiso 1 1 calc R . .
C25 C -0.1465(7) 0.1213(5) 0.2887(4) 0.0534(19) Uani 1 1 d . . .
H25 H -0.0701 0.0974 0.2748 0.064 Uiso 1 1 calc R . .
C26 C -0.0592(5) 0.2343(4) 0.1301(3) 0.0304(12) Uani 1 1 d . . .
C27 C 0.0498(6) 0.1854(5) 0.1205(4) 0.0450(16) Uani 1 1 d . . .
H27 H 0.1064 0.1851 0.1525 0.054 Uiso 1 1 calc R . .
C28 C 0.0759(7) 0.1376(6) 0.0649(5) 0.062(2) Uani 1 1 d . . .
H28 H 0.1502 0.1027 0.0595 0.075 Uiso 1 1 calc R . .
C29 C -0.0033(7) 0.1393(5) 0.0170(4) 0.056(2) Uani 1 1 d . . .
H29 H 0.0158 0.1056 -0.0212 0.067 Uiso 1 1 calc R . .
C30 C -0.1099(7) 0.1895(5) 0.0242(4) 0.0494(18) Uani 1 1 d . . .
H30 H -0.1641 0.1923 -0.0100 0.059 Uiso 1 1 calc R . .
C31 C -0.1402(5) 0.2367(5) 0.0814(3) 0.0381(14) Uani 1 1 d . . .
H31 H -0.2152 0.2701 0.0870 0.046 Uiso 1 1 calc R . .
Pd2 Pd 0.56916(3) 0.93194(3) 0.23917(2) 0.02358(9) Uani 1 1 d . . .
Cl2 Cl 0.56324(13) 0.87892(10) 0.36343(7) 0.0349(3) Uani 1 1 d U . .
P2 P 0.66822(12) 0.79468(10) 0.21094(8) 0.0273(3) Uani 1 1 d . . .
N4 N 0.3779(4) 1.0869(3) 0.2859(2) 0.0271(10) Uani 1 1 d . . .
N5 N 0.4970(4) 1.1388(3) 0.2004(3) 0.0285(10) Uani 1 1 d . . .
N6 N 0.5960(4) 0.9799(3) 0.1277(2) 0.0274(10) Uani 1 1 d . . .
C32 C 0.4733(5) 1.0590(4) 0.2457(3) 0.0255(11) Uani 1 1 d . . .
C33 C 0.4198(5) 1.2166(4) 0.2121(3) 0.0350(13) Uani 1 1 d . . .
H33 H 0.4199 1.2806 0.1872 0.042 Uiso 1 1 calc R . .
C34 C 0.3448(5) 1.1845(4) 0.2655(3) 0.0360(14) Uani 1 1 d . . .
H34 H 0.2811 1.2213 0.2856 0.043 Uiso 1 1 calc R . .
C35 C 0.3056(5) 1.0276(4) 0.3347(3) 0.0281(12) Uani 1 1 d . . .
C36 C 0.2377(5) 0.9818(4) 0.3043(3) 0.0342(13) Uani 1 1 d . . .
C37 C 0.1588(6) 0.9342(5) 0.3514(4) 0.0432(15) Uani 1 1 d . . .
H37 H 0.1106 0.9025 0.3319 0.052 Uiso 1 1 calc R . .
C38 C 0.1485(6) 0.9316(5) 0.4256(4) 0.0478(17) Uani 1 1 d . . .
C39 C 0.2180(6) 0.9772(5) 0.4529(4) 0.0448(16) Uani 1 1 d . . .
H39 H 0.2114 0.9753 0.5039 0.054 Uiso 1 1 calc R . .
C40 C 0.2989(5) 1.0269(4) 0.4091(3) 0.0355(13) Uani 1 1 d . . .
C41 C 0.2471(6) 0.9821(5) 0.2244(3) 0.0452(16) Uani 1 1 d . . .
H41A H 0.2663 1.0429 0.1965 0.068 Uiso 1 1 calc R . .
H41B H 0.1743 0.9730 0.2098 0.068 Uiso 1 1 calc R . .
H41C H 0.3070 0.9306 0.2145 0.068 Uiso 1 1 calc R . .
C42 C 0.0624(9) 0.8806(7) 0.4766(5) 0.075(3) Uani 1 1 d . . .
H42A H 0.0582 0.8973 0.5244 0.113 Uiso 1 1 calc R . .
H42B H 0.0858 0.8120 0.4822 0.113 Uiso 1 1 calc R . .
H42C H -0.0125 0.8995 0.4562 0.113 Uiso 1 1 calc R . .
C43 C 0.3714(7) 1.0769(7) 0.4414(4) 0.060(2) Uani 1 1 d . . .
H43A H 0.4516 1.0490 0.4345 0.091 Uiso 1 1 calc R . .
H43B H 0.3501 1.0704 0.4937 0.091 Uiso 1 1 calc R . .
H43C H 0.3605 1.1442 0.4173 0.091 Uiso 1 1 calc R . .
C44 C 0.5934(5) 1.1412(4) 0.1465(3) 0.0319(13) Uani 1 1 d . . .
H44A H 0.6646 1.1279 0.1723 0.038 Uiso 1 1 calc R . .
H44B H 0.5883 1.2059 0.1156 0.038 Uiso 1 1 calc R . .
C45 C 0.6007(5) 1.0719(4) 0.0981(3) 0.0308(12) Uani 1 1 d . . .
C46 C 0.6229(5) 1.1017(5) 0.0232(3) 0.0364(14) Uani 1 1 d . . .
H46 H 0.6250 1.1668 0.0024 0.044 Uiso 1 1 calc R . .
C47 C 0.6417(5) 1.0366(5) -0.0205(3) 0.0391(15) Uani 1 1 d . . .
H47 H 0.6560 1.0565 -0.0717 0.047 Uiso 1 1 calc R . .
C48 C 0.6396(5) 0.9432(5) 0.0102(3) 0.0362(14) Uani 1 1 d . . .
H48 H 0.6544 0.8975 -0.0195 0.043 Uiso 1 1 calc R . .
C49 C 0.6158(5) 0.9153(4) 0.0849(3) 0.0298(12) Uani 1 1 d . . .
C50 C 0.6145(5) 0.8139(4) 0.1205(3) 0.0322(13) Uani 1 1 d . . .
H50A H 0.6636 0.7723 0.0913 0.039 Uiso 1 1 calc R . .
H50B H 0.5360 0.7995 0.1249 0.039 Uiso 1 1 calc R . .
C51 C 0.6463(5) 0.6772(4) 0.2577(3) 0.0301(12) Uani 1 1 d . . .
C52 C 0.6036(5) 0.6168(4) 0.2231(4) 0.0380(14) Uani 1 1 d . . .
H52 H 0.5888 0.6359 0.1729 0.046 Uiso 1 1 calc R . .
C53 C 0.5833(6) 0.5286(5) 0.2632(4) 0.0479(17) Uani 1 1 d . . .
H53 H 0.5554 0.4869 0.2401 0.058 Uiso 1 1 calc R . .
C54 C 0.6034(6) 0.5016(5) 0.3362(4) 0.0490(18) Uani 1 1 d . . .
H54 H 0.5879 0.4416 0.3632 0.059 Uiso 1 1 calc R . .
C55 C 0.6457(7) 0.5602(5) 0.3708(4) 0.0504(18) Uani 1 1 d . . .
H55 H 0.6594 0.5409 0.4212 0.061 Uiso 1 1 calc R . .
C56 C 0.6681(6) 0.6479(4) 0.3311(3) 0.0387(14) Uani 1 1 d . . .
H56 H 0.6985 0.6881 0.3543 0.046 Uiso 1 1 calc R . .
C57 C 0.8211(5) 0.7951(4) 0.1989(3) 0.0320(13) Uani 1 1 d . . .
C58 C 0.8606(6) 0.8795(5) 0.1935(4) 0.0412(15) Uani 1 1 d . . .
H58 H 0.8081 0.9356 0.1963 0.049 Uiso 1 1 calc R . .
C59 C 0.9769(6) 0.8823(6) 0.1841(4) 0.0542(19) Uani 1 1 d . . .
H59 H 1.0032 0.9407 0.1800 0.065 Uiso 1 1 calc R . .
C60 C 1.0529(6) 0.8035(6) 0.1807(4) 0.0519(19) Uani 1 1 d . . .
H60 H 1.1320 0.8065 0.1745 0.062 Uiso 1 1 calc R . .
C61 C 1.0163(6) 0.7191(6) 0.1862(4) 0.056(2) Uani 1 1 d . . .
H61 H 1.0702 0.6635 0.1842 0.067 Uiso 1 1 calc R . .
C62 C 0.9008(6) 0.7142(5) 0.1947(4) 0.0437(16) Uani 1 1 d . . .
H62 H 0.8758 0.6555 0.1976 0.052 Uiso 1 1 calc R . .
Ag1 Ag 0.51086(6) 0.60742(5) 0.02222(4) 0.06298(17) Uani 1 1 d . . .
Cl3 Cl 0.66613(16) 0.70634(12) -0.03122(9) 0.0470(4) Uani 1 1 d U . .
Cl4 Cl 0.56180(18) 0.42804(13) 0.09765(11) 0.0615(5) Uani 1 1 d U . .
Cl5 Cl 0.35371(18) 0.69468(16) 0.10067(12) 0.0734(7) Uani 1 1 d U . .
Cl6 Cl 0.3388(4) 0.6325(3) 0.46314(19) 0.1250(12) Uani 1 1 d DU . .
Cl7 Cl 0.3416(2) 0.72566(16) 0.31045(15) 0.0798(7) Uani 1 1 d DU . .
C63 C 0.3682(8) 0.7307(6) 0.3990(5) 0.079(3) Uani 1 1 d D . .
H63A H 0.4493 0.7364 0.4001 0.095 Uiso 1 1 calc R . .
H63B H 0.3212 0.7881 0.4118 0.095 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.038(6) . ?
Pd1 N3 2.071(4) . ?
Pd1 P1 2.2623(15) . ?
Pd1 Cl1 2.2758(14) . ?
P1 C20 1.804(6) . ?
P1 C26 1.805(6) . ?
P1 C19 1.829(6) . ?
N1 C3 1.366(8) . ?
N1 C1 1.366(7) . ?
N1 C4 1.443(7) . ?
N2 C1 1.340(7) . ?
N2 C2 1.375(8) . ?
N2 C13 1.468(8) . ?
N3 C14 1.354(8) . ?
N3 C18 1.358(8) . ?
C2 C3 1.330(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.377(9) . ?
C4 C9 1.397(9) . ?
C5 C6 1.400(10) . ?
C5 C10 1.514(10) . ?
C6 C7 1.381(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(13) . ?
C7 C11 1.517(11) . ?
C8 C9 1.385(10) . ?
C8 H8 0.9500 . ?
C9 C12 1.505(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.484(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.380(9) . ?
C15 C16 1.365(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.499(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.372(10) . ?
C20 C25 1.372(9) . ?
C21 C22 1.392(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.345(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(9) . ?
C26 C31 1.392(8) . ?
C27 C28 1.372(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Pd2 C32 2.030(5) . ?
Pd2 N6 2.068(5) . ?
Pd2 Cl2 2.2906(14) . ?
Pd2 P2 2.2918(15) . ?
P2 C51 1.802(6) . ?
P2 C57 1.820(6) . ?
P2 C50 1.826(6) . ?
N4 C32 1.356(7) . ?
N4 C34 1.391(7) . ?
N4 C35 1.446(7) . ?
N5 C32 1.339(7) . ?
N5 C33 1.378(8) . ?
N5 C44 1.456(7) . ?
N6 C45 1.348(7) . ?
N6 C49 1.355(7) . ?
C33 C34 1.337(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.382(8) . ?
C35 C40 1.394(8) . ?
C36 C37 1.396(9) . ?
C36 C41 1.498(9) . ?
C37 C38 1.384(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.360(10) . ?
C38 C42 1.513(9) . ?
C39 C40 1.402(9) . ?
C39 H39 0.9500 . ?
C40 C43 1.484(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.501(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.392(8) . ?
C46 C47 1.373(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.366(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.489(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.388(9) . ?
C51 C52 1.403(8) . ?
C52 C53 1.391(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.383(9) . ?
C57 C62 1.395(9) . ?
C58 C59 1.391(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.347(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.366(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
Ag1 Cl3 2.548(2) . ?
Ag1 Cl5 2.605(3) . ?
Ag1 Cl4 2.6875(19) . ?
Ag1 Cl4 2.6902(19) 2_665 ?
Cl4 Ag1 2.6902(19) 2_665 ?
Cl6 C63 1.722(8) . ?
Cl7 C63 1.750(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

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
C1 Pd1 N3 88.6(2) . . ?
C1 Pd1 P1 168.65(16) . . ?
N3 Pd1 P1 81.34(14) . . ?
C1 Pd1 Cl1 95.93(16) . . ?
N3 Pd1 Cl1 175.03(14) . . ?
P1 Pd1 Cl1 93.97(5) . . ?
C20 P1 C26 103.3(3) . . ?
C20 P1 C19 109.1(3) . . ?
C26 P1 C19 107.5(3) . . ?
C20 P1 Pd1 124.43(19) . . ?
C26 P1 Pd1 115.7(2) . . ?
C19 P1 Pd1 95.6(2) . . ?
C3 N1 C1 109.9(5) . . ?
C3 N1 C4 124.1(5) . . ?
C1 N1 C4 126.1(5) . . ?
C1 N2 C2 111.8(5) . . ?
C1 N2 C13 122.2(5) . . ?
C2 N2 C13 125.9(5) . . ?
C14 N3 C18 121.1(5) . . ?
C14 N3 Pd1 122.3(4) . . ?
C18 N3 Pd1 116.6(4) . . ?
N2 C1 N1 104.2(5) . . ?
N2 C1 Pd1 120.3(4) . . ?
N1 C1 Pd1 134.5(4) . . ?
C3 C2 N2 105.9(6) . . ?
C3 C2 H2 127.1 . . ?
N2 C2 H2 127.1 . . ?
C2 C3 N1 108.3(6) . . ?
C2 C3 H3 125.8 . . ?
N1 C3 H3 125.8 . . ?
C5 C4 C9 122.6(6) . . ?
C5 C4 N1 120.6(5) . . ?
C9 C4 N1 116.8(6) . . ?
C4 C5 C6 117.7(7) . . ?
C4 C5 C10 122.0(6) . . ?
C6 C5 C10 120.3(7) . . ?
C7 C6 C5 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 119.0(7) . . ?
C8 C7 C11 120.6(10) . . ?
C6 C7 C11 120.4(10) . . ?
C7 C8 C9 122.3(7) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 117.1(7) . . ?
C8 C9 C12 120.3(7) . . ?
C4 C9 C12 122.6(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 112.2(5) . . ?
N2 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N3 C14 C15 119.9(6) . . ?
N3 C14 C13 118.2(5) . . ?
C15 C14 C13 121.9(6) . . ?
C16 C15 C14 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.3(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N3 C18 C17 119.4(6) . . ?
N3 C18 C19 118.3(5) . . ?
C17 C18 C19 122.3(6) . . ?
C18 C19 P1 106.7(4) . . ?
C18 C19 H19A 110.4 . . ?
P1 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
P1 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C21 C20 C25 119.2(6) . . ?
C21 C20 P1 122.7(5) . . ?
C25 C20 P1 118.1(5) . . ?
C20 C21 C22 119.2(8) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.7(8) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.9(7) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 118.5(7) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C20 C25 C24 121.6(7) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 C31 119.3(6) . . ?
C27 C26 P1 119.0(5) . . ?
C31 C26 P1 121.7(5) . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.7(7) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 119.2(6) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C32 Pd2 N6 89.6(2) . . ?
C32 Pd2 Cl2 93.06(16) . . ?
N6 Pd2 Cl2 172.82(13) . . ?
C32 Pd2 P2 169.86(15) . . ?
N6 Pd2 P2 81.25(14) . . ?
Cl2 Pd2 P2 96.51(5) . . ?
C51 P2 C57 107.7(3) . . ?
C51 P2 C50 106.2(3) . . ?
C57 P2 C50 107.8(3) . . ?
C51 P2 Pd2 124.8(2) . . ?
C57 P2 Pd2 112.4(2) . . ?
C50 P2 Pd2 96.1(2) . . ?
C32 N4 C34 110.2(5) . . ?
C32 N4 C35 127.8(5) . . ?
C34 N4 C35 121.3(5) . . ?
C32 N5 C33 111.5(5) . . ?
C32 N5 C44 123.3(5) . . ?
C33 N5 C44 125.2(5) . . ?
C45 N6 C49 120.2(5) . . ?
C45 N6 Pd2 121.5(4) . . ?
C49 N6 Pd2 118.2(4) . . ?
N5 C32 N4 104.8(5) . . ?
N5 C32 Pd2 120.6(4) . . ?
N4 C32 Pd2 134.5(4) . . ?
C34 C33 N5 106.6(5) . . ?
C34 C33 H33 126.7 . . ?
N5 C33 H33 126.7 . . ?
C33 C34 N4 106.9(5) . . ?
C33 C34 H34 126.6 . . ?
N4 C34 H34 126.6 . . ?
C36 C35 C40 122.9(5) . . ?
C36 C35 N4 118.0(5) . . ?
C40 C35 N4 118.7(5) . . ?
C35 C36 C37 117.2(6) . . ?
C35 C36 C41 122.3(5) . . ?
C37 C36 C41 120.5(6) . . ?
C38 C37 C36 122.2(6) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C37 118.3(6) . . ?
C39 C38 C42 119.5(7) . . ?
C37 C38 C42 122.2(7) . . ?
C38 C39 C40 122.9(6) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C35 C40 C39 116.5(6) . . ?
C35 C40 C43 122.7(6) . . ?
C39 C40 C43 120.8(6) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C45 114.1(5) . . ?
N5 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
N5 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
N6 C45 C46 120.4(6) . . ?
N6 C45 C44 120.1(5) . . ?
C46 C45 C44 119.3(5) . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 119.7(6) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 119.6(6) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
N6 C49 C48 120.5(6) . . ?
N6 C49 C50 118.2(5) . . ?
C48 C49 C50 121.3(5) . . ?
C49 C50 P2 107.2(4) . . ?
C49 C50 H50A 110.3 . . ?
P2 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
P2 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C56 C51 C52 119.6(6) . . ?
C56 C51 P2 118.3(5) . . ?
C52 C51 P2 122.0(5) . . ?
C53 C52 C51 119.3(6) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.2(7) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 121.0(6) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C56 119.3(7) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 120.6(6) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C62 118.2(6) . . ?
C58 C57 P2 118.7(5) . . ?
C62 C57 P2 123.1(5) . . ?
C57 C58 C59 120.1(7) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 120.9(7) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 120.2(7) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C62 120.3(7) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 120.3(7) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
Cl3 Ag1 Cl5 112.17(7) . . ?
Cl3 Ag1 Cl4 121.36(7) . . ?
Cl5 Ag1 Cl4 106.98(7) . . ?
Cl3 Ag1 Cl4 102.39(6) . 2_665 ?
Cl5 Ag1 Cl4 114.74(8) . 2_665 ?
Cl4 Ag1 Cl4 98.67(5) . 2_665 ?
Ag1 Cl4 Ag1 81.33(5) . 2_665 ?
Cl6 C63 Cl7 112.6(5) . . ?
Cl6 C63 H63A 109.1 . . ?
Cl7 C63 H63A 109.1 . . ?
Cl6 C63 H63B 109.1 . . ?
Cl7 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?

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
C1 Pd1 P1 C20 -126.2(9) . . . . ?
N3 Pd1 P1 C20 -153.9(3) . . . . ?
Cl1 Pd1 P1 C20 24.4(2) . . . . ?
C1 Pd1 P1 C26 104.0(9) . . . . ?
N3 Pd1 P1 C26 76.3(2) . . . . ?
Cl1 Pd1 P1 C26 -105.4(2) . . . . ?
C1 Pd1 P1 C19 -8.5(9) . . . . ?
N3 Pd1 P1 C19 -36.2(3) . . . . ?
Cl1 Pd1 P1 C19 142.1(2) . . . . ?
C1 Pd1 N3 C14 32.4(5) . . . . ?
P1 Pd1 N3 C14 -152.8(5) . . . . ?
C1 Pd1 N3 C18 -146.3(4) . . . . ?
P1 Pd1 N3 C18 28.4(4) . . . . ?
C2 N2 C1 N1 -0.7(7) . . . . ?
C13 N2 C1 N1 -176.0(5) . . . . ?
C2 N2 C1 Pd1 169.0(5) . . . . ?
C13 N2 C1 Pd1 -6.3(8) . . . . ?
C3 N1 C1 N2 1.0(7) . . . . ?
C4 N1 C1 N2 -179.0(6) . . . . ?
C3 N1 C1 Pd1 -166.5(5) . . . . ?
C4 N1 C1 Pd1 13.4(10) . . . . ?
N3 Pd1 C1 N2 -31.7(5) . . . . ?
P1 Pd1 C1 N2 -59.1(12) . . . . ?
Cl1 Pd1 C1 N2 150.4(5) . . . . ?
N3 Pd1 C1 N1 134.3(6) . . . . ?
P1 Pd1 C1 N1 106.9(9) . . . . ?
Cl1 Pd1 C1 N1 -43.6(6) . . . . ?
C1 N2 C2 C3 0.1(8) . . . . ?
C13 N2 C2 C3 175.2(6) . . . . ?
N2 C2 C3 N1 0.6(8) . . . . ?
C1 N1 C3 C2 -1.0(8) . . . . ?
C4 N1 C3 C2 179.0(6) . . . . ?
C3 N1 C4 C5 112.8(7) . . . . ?
C1 N1 C4 C5 -67.1(8) . . . . ?
C3 N1 C4 C9 -67.9(8) . . . . ?
C1 N1 C4 C9 112.2(7) . . . . ?
C9 C4 C5 C6 -1.2(9) . . . . ?
N1 C4 C5 C6 178.0(6) . . . . ?
C9 C4 C5 C10 179.1(6) . . . . ?
N1 C4 C5 C10 -1.6(9) . . . . ?
C4 C5 C6 C7 -0.9(10) . . . . ?
C10 C5 C6 C7 178.8(7) . . . . ?
C5 C6 C7 C8 1.7(11) . . . . ?
C5 C6 C7 C11 -179.0(7) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C11 C7 C8 C9 -179.7(7) . . . . ?
C7 C8 C9 C4 -1.5(10) . . . . ?
C7 C8 C9 C12 177.1(7) . . . . ?
C5 C4 C9 C8 2.4(9) . . . . ?
N1 C4 C9 C8 -176.9(6) . . . . ?
C5 C4 C9 C12 -176.2(6) . . . . ?
N1 C4 C9 C12 4.5(9) . . . . ?
C1 N2 C13 C14 58.2(8) . . . . ?
C2 N2 C13 C14 -116.4(7) . . . . ?
C18 N3 C14 C15 4.0(8) . . . . ?
Pd1 N3 C14 C15 -174.7(4) . . . . ?
C18 N3 C14 C13 -176.1(5) . . . . ?
Pd1 N3 C14 C13 5.2(7) . . . . ?
N2 C13 C14 N3 -56.1(7) . . . . ?
N2 C13 C14 C15 123.8(6) . . . . ?
N3 C14 C15 C16 -1.7(9) . . . . ?
C13 C14 C15 C16 178.4(6) . . . . ?
C14 C15 C16 C17 -1.0(10) . . . . ?
C15 C16 C17 C18 1.4(10) . . . . ?
C14 N3 C18 C17 -3.6(8) . . . . ?
Pd1 N3 C18 C17 175.1(4) . . . . ?
C14 N3 C18 C19 177.0(5) . . . . ?
Pd1 N3 C18 C19 -4.2(7) . . . . ?
C16 C17 C18 N3 0.9(9) . . . . ?
C16 C17 C18 C19 -179.8(6) . . . . ?
N3 C18 C19 P1 -30.3(6) . . . . ?
C17 C18 C19 P1 150.4(5) . . . . ?
C20 P1 C19 C18 173.8(4) . . . . ?
C26 P1 C19 C18 -74.8(5) . . . . ?
Pd1 P1 C19 C18 44.3(4) . . . . ?
C26 P1 C20 C21 -119.3(6) . . . . ?
C19 P1 C20 C21 -5.1(7) . . . . ?
Pd1 P1 C20 C21 106.0(6) . . . . ?
C26 P1 C20 C25 57.6(6) . . . . ?
C19 P1 C20 C25 171.8(5) . . . . ?
Pd1 P1 C20 C25 -77.0(6) . . . . ?
C25 C20 C21 C22 1.9(11) . . . . ?
P1 C20 C21 C22 178.8(6) . . . . ?
C20 C21 C22 C23 -1.4(13) . . . . ?
C21 C22 C23 C24 -1.0(14) . . . . ?
C22 C23 C24 C25 2.8(13) . . . . ?
C21 C20 C25 C24 -0.1(11) . . . . ?
P1 C20 C25 C24 -177.1(6) . . . . ?
C23 C24 C25 C20 -2.2(12) . . . . ?
C20 P1 C26 C27 -108.4(5) . . . . ?
C19 P1 C26 C27 136.3(5) . . . . ?
Pd1 P1 C26 C27 30.9(6) . . . . ?
C20 P1 C26 C31 69.2(5) . . . . ?
C19 P1 C26 C31 -46.1(6) . . . . ?
Pd1 P1 C26 C31 -151.5(4) . . . . ?
C31 C26 C27 C28 -2.0(10) . . . . ?
P1 C26 C27 C28 175.6(6) . . . . ?
C26 C27 C28 C29 1.8(13) . . . . ?
C27 C28 C29 C30 0.2(13) . . . . ?
C28 C29 C30 C31 -2.1(12) . . . . ?
C27 C26 C31 C30 0.3(9) . . . . ?
P1 C26 C31 C30 -177.3(5) . . . . ?
C29 C30 C31 C26 1.8(10) . . . . ?
C32 Pd2 P2 C51 -121.2(9) . . . . ?
N6 Pd2 P2 C51 -147.4(3) . . . . ?
Cl2 Pd2 P2 C51 39.4(2) . . . . ?
C32 Pd2 P2 C57 105.5(9) . . . . ?
N6 Pd2 P2 C57 79.3(2) . . . . ?
Cl2 Pd2 P2 C57 -93.8(2) . . . . ?
C32 Pd2 P2 C50 -6.6(9) . . . . ?
N6 Pd2 P2 C50 -32.8(2) . . . . ?
Cl2 Pd2 P2 C50 154.0(2) . . . . ?
C32 Pd2 N6 C45 31.5(4) . . . . ?
P2 Pd2 N6 C45 -152.9(4) . . . . ?
C32 Pd2 N6 C49 -152.4(4) . . . . ?
P2 Pd2 N6 C49 23.2(4) . . . . ?
C33 N5 C32 N4 1.1(6) . . . . ?
C44 N5 C32 N4 -179.4(5) . . . . ?
C33 N5 C32 Pd2 178.0(4) . . . . ?
C44 N5 C32 Pd2 -2.6(7) . . . . ?
C34 N4 C32 N5 -1.0(6) . . . . ?
C35 N4 C32 N5 169.2(5) . . . . ?
C34 N4 C32 Pd2 -177.1(5) . . . . ?
C35 N4 C32 Pd2 -7.0(9) . . . . ?
N6 Pd2 C32 N5 -32.4(4) . . . . ?
Cl2 Pd2 C32 N5 141.0(4) . . . . ?
P2 Pd2 C32 N5 -58.3(11) . . . . ?
N6 Pd2 C32 N4 143.3(6) . . . . ?
Cl2 Pd2 C32 N4 -43.3(5) . . . . ?
P2 Pd2 C32 N4 117.4(8) . . . . ?
C32 N5 C33 C34 -0.9(7) . . . . ?
C44 N5 C33 C34 179.7(5) . . . . ?
N5 C33 C34 N4 0.3(7) . . . . ?
C32 N4 C34 C33 0.4(7) . . . . ?
C35 N4 C34 C33 -170.5(5) . . . . ?
C32 N4 C35 C36 -71.7(7) . . . . ?
C34 N4 C35 C36 97.5(7) . . . . ?
C32 N4 C35 C40 114.7(6) . . . . ?
C34 N4 C35 C40 -76.1(7) . . . . ?
C40 C35 C36 C37 0.8(9) . . . . ?
N4 C35 C36 C37 -172.5(5) . . . . ?
C40 C35 C36 C41 -179.1(6) . . . . ?
N4 C35 C36 C41 7.6(9) . . . . ?
C35 C36 C37 C38 -0.5(10) . . . . ?
C41 C36 C37 C38 179.3(7) . . . . ?
C36 C37 C38 C39 0.0(11) . . . . ?
C36 C37 C38 C42 179.5(7) . . . . ?
C37 C38 C39 C40 0.3(11) . . . . ?
C42 C38 C39 C40 -179.2(7) . . . . ?
C36 C35 C40 C39 -0.4(9) . . . . ?
N4 C35 C40 C39 172.8(5) . . . . ?
C36 C35 C40 C43 -179.5(7) . . . . ?
N4 C35 C40 C43 -6.3(9) . . . . ?
C38 C39 C40 C35 -0.1(10) . . . . ?
C38 C39 C40 C43 179.0(7) . . . . ?
C32 N5 C44 C45 51.6(7) . . . . ?
C33 N5 C44 C45 -129.1(6) . . . . ?
C49 N6 C45 C46 1.7(8) . . . . ?
Pd2 N6 C45 C46 177.7(4) . . . . ?
C49 N6 C45 C44 -172.3(5) . . . . ?
Pd2 N6 C45 C44 3.7(7) . . . . ?
N5 C44 C45 N6 -51.3(7) . . . . ?
N5 C44 C45 C46 134.7(5) . . . . ?
N6 C45 C46 C47 -0.9(9) . . . . ?
C44 C45 C46 C47 173.1(5) . . . . ?
C45 C46 C47 C48 -0.7(9) . . . . ?
C46 C47 C48 C49 1.6(9) . . . . ?
C45 N6 C49 C48 -0.8(8) . . . . ?
Pd2 N6 C49 C48 -177.0(4) . . . . ?
C45 N6 C49 C50 177.4(5) . . . . ?
Pd2 N6 C49 C50 1.3(6) . . . . ?
C47 C48 C49 N6 -0.9(9) . . . . ?
C47 C48 C49 C50 -179.0(6) . . . . ?
N6 C49 C50 P2 -32.9(6) . . . . ?
C48 C49 C50 P2 145.3(5) . . . . ?
C51 P2 C50 C49 171.8(4) . . . . ?
C57 P2 C50 C49 -73.0(5) . . . . ?
Pd2 P2 C50 C49 42.8(4) . . . . ?
C57 P2 C51 C56 71.8(5) . . . . ?
C50 P2 C51 C56 -172.9(5) . . . . ?
Pd2 P2 C51 C56 -63.2(5) . . . . ?
C57 P2 C51 C52 -110.9(5) . . . . ?
C50 P2 C51 C52 4.3(6) . . . . ?
Pd2 P2 C51 C52 114.0(5) . . . . ?
C56 C51 C52 C53 0.4(9) . . . . ?
P2 C51 C52 C53 -176.8(5) . . . . ?
C51 C52 C53 C54 0.8(10) . . . . ?
C52 C53 C54 C55 -1.1(11) . . . . ?
C53 C54 C55 C56 0.1(11) . . . . ?
C52 C51 C56 C55 -1.4(10) . . . . ?
P2 C51 C56 C55 175.9(5) . . . . ?
C54 C55 C56 C51 1.2(11) . . . . ?
C51 P2 C57 C58 -153.2(5) . . . . ?
C50 P2 C57 C58 92.6(5) . . . . ?
Pd2 P2 C57 C58 -12.1(5) . . . . ?
C51 P2 C57 C62 26.9(6) . . . . ?
C50 P2 C57 C62 -87.3(6) . . . . ?
Pd2 P2 C57 C62 168.0(5) . . . . ?
C62 C57 C58 C59 0.1(10) . . . . ?
P2 C57 C58 C59 -179.9(5) . . . . ?
C57 C58 C59 C60 -0.6(11) . . . . ?
C58 C59 C60 C61 0.3(11) . . . . ?
C59 C60 C61 C62 0.6(11) . . . . ?
C60 C61 C62 C57 -1.1(11) . . . . ?
C58 C57 C62 C61 0.8(10) . . . . ?
P2 C57 C62 C61 -179.3(5) . . . . ?
Cl3 Ag1 Cl4 Ag1 -110.31(7) . . . 2_665 ?
Cl5 Ag1 Cl4 Ag1 119.29(8) . . . 2_665 ?
Cl4 Ag1 Cl4 Ag1 0.0 2_665 . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.525
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_4b-BArF
_database_code_depnum_ccdc_archive 'CCDC 1486494'
_audit_update_record             
;
2016-06-19 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C38 H40 Ir N3 P, C H2 Cl2'
_chemical_formula_sum            'C71 H54 B Cl2 F24 Ir N3 P'
_chemical_formula_weight         1710.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6720(3)
_cell_length_b                   15.6405(3)
_cell_length_c                   18.3012(3)
_cell_angle_alpha                102.5910(10)
_cell_angle_beta                 90.3940(10)
_cell_angle_gamma                100.2620(10)
_cell_volume                     3479.42(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9296
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_T_max  0.6756
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            49057
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.25
_reflns_number_total             12593
_reflns_number_gt                11908
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0435P)²+6.1722P] 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         12593
_refine_ls_number_parameters     984
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.237
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.064722(10) 0.923807(8) 0.259037(7) 0.01917(6) Uani 1 1 d . . .
P1 P 1.03184(8) 1.03489(6) 0.19903(5) 0.02233(19) Uani 1 1 d . . .
N1 N 0.8114(2) 0.8759(2) 0.26966(17) 0.0237(6) Uani 1 1 d . . .
N2 N 0.8911(3) 0.7711(2) 0.21326(17) 0.0247(6) Uani 1 1 d . . .
N3 N 1.0548(2) 0.8575(2) 0.13624(17) 0.0237(6) Uani 1 1 d . . .
C1 C 0.9103(3) 0.8583(2) 0.25047(19) 0.0214(7) Uani 1 1 d . . .
C2 C 0.7333(3) 0.7995(3) 0.2447(2) 0.0307(9) Uani 1 1 d . . .
H2 H 0.6584 0.7945 0.2516 0.037 Uiso 1 1 calc R . .
C3 C 0.7824(3) 0.7353(3) 0.2098(2) 0.0305(9) Uani 1 1 d . . .
H3 H 0.7494 0.6759 0.1867 0.037 Uiso 1 1 calc R . .
C4 C 0.7827(3) 0.9600(3) 0.3043(2) 0.0260(8) Uani 1 1 d . . .
C5 C 0.8490(3) 1.0219(3) 0.3589(2) 0.0290(8) Uani 1 1 d . . .
H5 H 0.9165 1.0103 0.3729 0.035 Uiso 1 1 calc R . .
C6 C 0.8170(4) 1.1010(3) 0.3932(2) 0.0357(9) Uani 1 1 d . . .
C7 C 0.7178(4) 1.1159(3) 0.3717(3) 0.0435(11) Uani 1 1 d . . .
H7 H 0.6950 1.1695 0.3954 0.052 Uiso 1 1 calc R . .
C8 C 0.6514(4) 1.0552(3) 0.3170(3) 0.0424(11) Uani 1 1 d . . .
C9 C 0.6846(3) 0.9765(3) 0.2827(2) 0.0344(9) Uani 1 1 d . . .
H9 H 0.6401 0.9342 0.2446 0.041 Uiso 1 1 calc R . .
C10 C 0.8885(5) 1.1680(3) 0.4538(3) 0.0502(12) Uani 1 1 d . . .
H10A H 0.9208 1.2195 0.4340 0.075 Uiso 1 1 calc R . .
H10B H 0.9454 1.1402 0.4700 0.075 Uiso 1 1 calc R . .
H10C H 0.8457 1.1875 0.4965 0.075 Uiso 1 1 calc R . .
C11 C 0.5441(4) 1.0721(4) 0.2933(4) 0.0624(15) Uani 1 1 d . . .
H11A H 0.5067 1.0955 0.3379 0.094 Uiso 1 1 calc R . .
H11B H 0.5007 1.0162 0.2652 0.094 Uiso 1 1 calc R . .
H11C H 0.5550 1.1156 0.2616 0.094 Uiso 1 1 calc R . .
C12 C 0.9719(3) 0.7245(2) 0.1750(2) 0.0286(8) Uani 1 1 d . . .
H12A H 0.9392 0.6617 0.1528 0.034 Uiso 1 1 calc R . .
H12B H 1.0302 0.7249 0.2114 0.034 Uiso 1 1 calc R . .
C13 C 1.0174(3) 0.7697(3) 0.1140(2) 0.0283(8) Uani 1 1 d . . .
C14 C 1.0164(4) 0.7253(3) 0.0399(2) 0.0374(10) Uani 1 1 d . . .
H14 H 0.9908 0.6628 0.0252 0.045 Uiso 1 1 calc R . .
C15 C 1.0538(4) 0.7741(3) -0.0128(2) 0.0429(11) Uani 1 1 d . . .
H15 H 1.0574 0.7449 -0.0637 0.051 Uiso 1 1 calc R . .
C16 C 1.0854(4) 0.8650(3) 0.0095(2) 0.0370(10) Uani 1 1 d . . .
H16 H 1.1084 0.8993 -0.0263 0.044 Uiso 1 1 calc R . .
C17 C 1.0836(3) 0.9062(3) 0.0846(2) 0.0269(8) Uani 1 1 d . . .
C18 C 1.1070(3) 1.0059(3) 0.1129(2) 0.0277(8) Uani 1 1 d . . .
H18A H 1.0844 1.0352 0.0741 0.033 Uiso 1 1 calc R . .
H18B H 1.1850 1.0270 0.1243 0.033 Uiso 1 1 calc R . .
C19 C 1.0871(3) 1.1520(3) 0.2355(2) 0.0289(8) Uani 1 1 d . . .
C20 C 1.1176(4) 1.2107(3) 0.1889(3) 0.0364(9) Uani 1 1 d . . .
H20 H 1.1082 1.1900 0.1360 0.044 Uiso 1 1 calc R . .
C21 C 1.1614(4) 1.2990(3) 0.2194(3) 0.0455(12) Uani 1 1 d . . .
H21 H 1.1828 1.3385 0.1873 0.055 Uiso 1 1 calc R . .
C22 C 1.1743(4) 1.3300(3) 0.2957(3) 0.0514(13) Uani 1 1 d . . .
H22 H 1.2046 1.3907 0.3162 0.062 Uiso 1 1 calc R . .
C23 C 1.1433(4) 1.2731(3) 0.3426(3) 0.0490(12) Uani 1 1 d . . .
H23 H 1.1512 1.2948 0.3954 0.059 Uiso 1 1 calc R . .
C24 C 1.1003(4) 1.1840(3) 0.3127(2) 0.0378(10) Uani 1 1 d . . .
H24 H 1.0797 1.1448 0.3452 0.045 Uiso 1 1 calc R . .
C25 C 0.8983(3) 1.0356(3) 0.1606(2) 0.0281(8) Uani 1 1 d . . .
C26 C 0.8504(3) 1.1103(3) 0.1801(2) 0.0352(9) Uani 1 1 d . . .
H26 H 0.8872 1.1621 0.2141 0.042 Uiso 1 1 calc R . .
C27 C 0.7491(4) 1.1098(4) 0.1502(3) 0.0475(12) Uani 1 1 d . . .
H27 H 0.7173 1.1614 0.1635 0.057 Uiso 1 1 calc R . .
C28 C 0.6947(4) 1.0351(4) 0.1016(3) 0.0529(13) Uani 1 1 d . . .
H28 H 0.6256 1.0351 0.0811 0.063 Uiso 1 1 calc R . .
C29 C 0.7407(4) 0.9598(4) 0.0823(3) 0.0482(12) Uani 1 1 d . . .
H29 H 0.7030 0.9081 0.0485 0.058 Uiso 1 1 calc R . .
C30 C 0.8411(4) 0.9597(3) 0.1119(2) 0.0375(10) Uani 1 1 d . . .
H30 H 0.8716 0.9074 0.0991 0.045 Uiso 1 1 calc R . .
C31 C 1.2292(3) 1.0089(3) 0.2917(2) 0.0277(8) Uani 1 1 d . . .
H31 H 1.2450 1.0615 0.2681 0.033 Uiso 1 1 calc R . .
C32 C 1.2390(3) 0.9284(3) 0.2441(2) 0.0277(8) Uani 1 1 d . . .
H32 H 1.2613 0.9347 0.1930 0.033 Uiso 1 1 calc R . .
C33 C 1.2715(3) 0.8491(3) 0.2669(2) 0.0341(9) Uani 1 1 d . . .
H33A H 1.3500 0.8619 0.2782 0.041 Uiso 1 1 calc R . .
H33B H 1.2554 0.7968 0.2243 0.041 Uiso 1 1 calc R . .
C34 C 1.2141(3) 0.8264(3) 0.3351(2) 0.0339(9) Uani 1 1 d . . .
H34A H 1.2113 0.7626 0.3344 0.041 Uiso 1 1 calc R . .
H34B H 1.2547 0.8620 0.3814 0.041 Uiso 1 1 calc R . .
C35 C 1.1002(3) 0.8457(3) 0.3354(2) 0.0255(8) Uani 1 1 d . . .
H35 H 1.0431 0.7927 0.3359 0.031 Uiso 1 1 calc R . .
C36 C 1.0741(3) 0.9293(3) 0.3747(2) 0.0255(8) Uani 1 1 d . . .
H36 H 1.0023 0.9225 0.3972 0.031 Uiso 1 1 calc R . .
C37 C 1.1561(3) 1.0055(3) 0.4208(2) 0.0315(9) Uani 1 1 d . . .
H37A H 1.1798 0.9878 0.4660 0.038 Uiso 1 1 calc R . .
H37B H 1.1217 1.0582 0.4374 0.038 Uiso 1 1 calc R . .
C38 C 1.2545(3) 1.0311(3) 0.3762(2) 0.0334(9) Uani 1 1 d . . .
H38A H 1.2823 1.0959 0.3931 0.040 Uiso 1 1 calc R . .
H38B H 1.3115 0.9992 0.3870 0.040 Uiso 1 1 calc R . .
C45 C 0.6825(4) 0.5456(3) 0.0306(2) 0.0459(12) Uani 1 1 d D . .
F1A F 0.6670(6) 0.5352(5) -0.0412(3) 0.0614(19) Uani 0.50 1 d PDU A 1
F2A F 0.6829(8) 0.4592(6) 0.0374(5) 0.073(2) Uani 0.50 1 d PDU A 1
F3A F 0.7790(7) 0.5900(6) 0.0506(5) 0.067(3) Uani 0.50 1 d PDU A 1
F1B F 0.6557(7) 0.4597(5) 0.0056(5) 0.069(2) Uani 0.50 1 d PDU A 2
F2B F 0.7759(7) 0.5570(6) 0.0678(5) 0.056(2) Uani 0.50 1 d PDU A 2
F3B F 0.7015(7) 0.5773(6) -0.0328(4) 0.076(2) Uani 0.50 1 d PDU A 2
C46 C 0.4482(5) 0.7744(4) 0.0834(3) 0.0549(13) Uani 1 1 d . . .
F4 F 0.4909(4) 0.8040(3) 0.0287(3) 0.1050(15) Uani 1 1 d U . .
F5 F 0.4699(4) 0.8481(3) 0.1416(3) 0.0943(13) Uani 1 1 d U . .
F6 F 0.3423(4) 0.7621(3) 0.0789(3) 0.0926(13) Uani 1 1 d U . .
C53 C 0.8124(3) 0.6864(3) 0.4098(2) 0.0370(10) Uani 1 1 d . . .
F7 F 0.8770(3) 0.7562(3) 0.4483(3) 0.0905(13) Uani 1 1 d U . .
F8 F 0.8628(2) 0.6577(3) 0.34786(19) 0.0693(10) Uani 1 1 d U . .
F9 F 0.8089(3) 0.6229(3) 0.4472(2) 0.0757(11) Uani 1 1 d U . .
C54 C 0.5348(4) 0.8804(3) 0.4418(2) 0.0335(9) Uani 1 1 d . . .
F10 F 0.6162(3) 0.94705(18) 0.46845(19) 0.0606(8) Uani 1 1 d U . .
F11 F 0.4715(4) 0.8720(2) 0.4970(2) 0.0859(12) Uani 1 1 d U . .
F12 F 0.4814(2) 0.91023(17) 0.39274(16) 0.0481(7) Uani 1 1 d U . .
C61 C 0.0620(4) 0.5089(3) 0.1573(3) 0.0433(11) Uani 1 1 d . . .
F13 F -0.0399(2) 0.5119(2) 0.1731(2) 0.0623(8) Uani 1 1 d U . .
F14 F 0.0661(3) 0.4265(2) 0.1191(2) 0.0764(11) Uani 1 1 d U . .
F15 F 0.0861(3) 0.5617(2) 0.10903(18) 0.0609(8) Uani 1 1 d U . .
C62 C 0.1323(4) 0.5807(3) 0.4355(3) 0.0452(11) Uani 1 1 d . . .
F16 F 0.0407(3) 0.6064(3) 0.4444(2) 0.0881(12) Uani 1 1 d U . .
F17 F 0.2002(3) 0.6391(3) 0.48656(18) 0.0748(10) Uani 1 1 d U . .
F18 F 0.1267(4) 0.5052(3) 0.4588(2) 0.0977(14) Uani 1 1 d U . .
C69 C 0.4172(4) 0.2294(3) 0.1550(2) 0.0371(10) Uani 1 1 d . . .
F19 F 0.5086(3) 0.2079(2) 0.12879(18) 0.0636(9) Uani 1 1 d U . .
F20 F 0.3621(3) 0.24295(18) 0.09747(15) 0.0491(7) Uani 1 1 d U . .
F21 F 0.3618(3) 0.15491(18) 0.17204(17) 0.0587(8) Uani 1 1 d U . .
C70 C 0.4820(5) 0.3483(3) 0.4285(3) 0.0506(13) Uani 1 1 d D . .
F22A F 0.5099(8) 0.2739(5) 0.4324(4) 0.078(2) Uani 0.50 1 d PDU B 1
F23A F 0.4022(7) 0.3673(7) 0.4711(6) 0.080(3) Uani 0.50 1 d PDU B 1
F24A F 0.5710(6) 0.4079(5) 0.4685(4) 0.0688(18) Uani 0.50 1 d PDU B 1
F22B F 0.4295(7) 0.2648(4) 0.4324(4) 0.0670(18) Uani 0.50 1 d PDU B 2
F23B F 0.4377(8) 0.3996(5) 0.4805(5) 0.065(2) Uani 0.50 1 d PDU B 2
F24B F 0.5794(7) 0.3496(8) 0.4480(5) 0.097(2) Uani 0.50 1 d PDU B 2
C39 C 0.4876(3) 0.5941(2) 0.1845(2) 0.0236(7) Uani 1 1 d . A .
C40 C 0.5626(3) 0.5559(3) 0.1390(2) 0.0277(8) Uani 1 1 d . . .
H40 H 0.5897 0.5076 0.1514 0.033 Uiso 1 1 calc R A .
C41 C 0.5991(3) 0.5868(3) 0.0756(2) 0.0345(9) Uani 1 1 d . A .
C42 C 0.5623(4) 0.6573(3) 0.0561(2) 0.0406(10) Uani 1 1 d . . .
H42 H 0.5869 0.6782 0.0131 0.049 Uiso 1 1 calc R A .
C43 C 0.4889(4) 0.6967(3) 0.1009(2) 0.0361(9) Uani 1 1 d . A .
C44 C 0.4527(3) 0.6653(3) 0.1632(2) 0.0291(8) Uani 1 1 d . . .
H44 H 0.4018 0.6934 0.1926 0.035 Uiso 1 1 calc R A .
C47 C 0.5278(3) 0.6454(2) 0.32692(19) 0.0221(7) Uani 1 1 d . A .
C48 C 0.6314(3) 0.6356(2) 0.3451(2) 0.0244(7) Uani 1 1 d . . .
H48 H 0.6541 0.5810 0.3241 0.029 Uiso 1 1 calc R . .
C49 C 0.7029(3) 0.7030(3) 0.3928(2) 0.0274(8) Uani 1 1 d . . .
C50 C 0.6738(3) 0.7835(3) 0.4242(2) 0.0281(8) Uani 1 1 d . . .
H50 H 0.7226 0.8296 0.4566 0.034 Uiso 1 1 calc R . .
C51 C 0.5711(3) 0.7950(2) 0.4072(2) 0.0253(8) Uani 1 1 d . . .
C52 C 0.4998(3) 0.7272(2) 0.3598(2) 0.0240(7) Uani 1 1 d . . .
H52 H 0.4299 0.7369 0.3494 0.029 Uiso 1 1 calc R . .
C55 C 0.3223(3) 0.5697(2) 0.2755(2) 0.0220(7) Uani 1 1 d . A .
C56 C 0.2467(3) 0.5467(2) 0.2154(2) 0.0250(8) Uani 1 1 d . . .
H56 H 0.2709 0.5371 0.1658 0.030 Uiso 1 1 calc R . .
C57 C 0.1368(3) 0.5373(2) 0.2257(2) 0.0305(8) Uani 1 1 d . . .
C58 C 0.0979(3) 0.5502(3) 0.2967(3) 0.0330(9) Uani 1 1 d . . .
H58 H 0.0229 0.5443 0.3037 0.040 Uiso 1 1 calc R . .
C59 C 0.1710(3) 0.5721(2) 0.3577(2) 0.0298(8) Uani 1 1 d . . .
C60 C 0.2805(3) 0.5815(2) 0.3470(2) 0.0245(7) Uani 1 1 d . . .
H60 H 0.3288 0.5966 0.3897 0.029 Uiso 1 1 calc R . .
C63 C 0.4605(3) 0.4680(2) 0.2711(2) 0.0231(7) Uani 1 1 d . A .
C68 C 0.4754(3) 0.4498(3) 0.3417(2) 0.0275(8) Uani 1 1 d . . .
H68 H 0.4906 0.4981 0.3842 0.033 Uiso 1 1 calc R B .
C67 C 0.4686(4) 0.3636(3) 0.3516(2) 0.0336(9) Uani 1 1 d . B .
C66 C 0.4486(4) 0.2911(3) 0.2912(2) 0.0338(9) Uani 1 1 d . . .
H66 H 0.4446 0.2321 0.2980 0.041 Uiso 1 1 calc R B .
C65 C 0.4348(3) 0.3071(3) 0.2208(2) 0.0284(8) Uani 1 1 d . B .
C64 C 0.4398(3) 0.3937(2) 0.2109(2) 0.0251(8) Uani 1 1 d . . .
H64 H 0.4288 0.4025 0.1619 0.030 Uiso 1 1 calc R B .
B1 B 0.4505(3) 0.5689(3) 0.2641(2) 0.0212(8) Uani 1 1 d . . .
Cl2 Cl 0.7343(2) 0.3947(3) 0.2434(2) 0.1538(12) Uani 1 1 d DU . .
Cl1 Cl 0.90160(19) 0.34719(15) 0.32362(15) 0.1015(6) Uani 1 1 d DU . .
C71 C 0.7818(7) 0.3812(9) 0.3281(6) 0.131(4) Uani 1 1 d D . .
H71A H 0.7891 0.4386 0.3653 0.157 Uiso 1 1 calc R . .
H71B H 0.7285 0.3370 0.3461 0.157 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.029(4) . ?
Ir1 C36 2.101(4) . ?
Ir1 C35 2.140(3) . ?
Ir1 C32 2.217(4) . ?
Ir1 N3 2.253(3) . ?
Ir1 C31 2.263(4) . ?
Ir1 P1 2.3412(9) . ?
P1 C19 1.815(4) . ?
P1 C25 1.831(4) . ?
P1 C18 1.860(4) . ?
N1 C1 1.362(5) . ?
N1 C2 1.397(5) . ?
N1 C4 1.440(5) . ?
N2 C1 1.362(5) . ?
N2 C3 1.387(5) . ?
N2 C12 1.457(5) . ?
N3 C13 1.342(5) . ?
N3 C17 1.351(5) . ?
C2 C3 1.324(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 C9 1.386(6) . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(7) . ?
C6 C10 1.513(7) . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(6) . ?
C8 C11 1.509(7) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.511(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.382(6) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.506(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.390(6) . ?
C19 C20 1.393(6) . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 C30 1.397(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(6) . ?
C31 C38 1.528(5) . ?
C31 H31 1.0000 . ?
C32 C33 1.512(6) . ?
C32 H32 1.0000 . ?
C33 C34 1.527(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.526(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.444(5) . ?
C35 H35 1.0000 . ?
C36 C37 1.523(5) . ?
C36 H36 1.0000 . ?
C37 C38 1.536(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C45 F1A 1.298(8) . ?
C45 F3A 1.301(8) . ?
C45 F1B 1.302(8) . ?
C45 F2B 1.326(8) . ?
C45 F3B 1.364(8) . ?
C45 F2A 1.385(9) . ?
C45 C41 1.495(6) . ?
C46 F4 1.278(6) . ?
C46 F6 1.320(7) . ?
C46 F5 1.374(7) . ?
C46 C43 1.496(7) . ?
C53 F7 1.303(5) . ?
C53 F9 1.318(5) . ?
C53 F8 1.336(5) . ?
C53 C49 1.498(6) . ?
C54 F11 1.310(5) . ?
C54 F12 1.330(5) . ?
C54 F10 1.333(5) . ?
C54 C51 1.500(5) . ?
C61 F13 1.332(6) . ?
C61 F14 1.337(6) . ?
C61 F15 1.337(6) . ?
C61 C57 1.501(6) . ?
C62 F16 1.295(6) . ?
C62 F18 1.331(6) . ?
C62 F17 1.335(6) . ?
C62 C59 1.494(6) . ?
C69 F19 1.326(5) . ?
C69 F20 1.334(5) . ?
C69 F21 1.348(5) . ?
C69 C65 1.496(5) . ?
C70 F24B 1.278(9) . ?
C70 F22A 1.291(7) . ?
C70 F23B 1.303(8) . ?
C70 F23A 1.318(9) . ?
C70 F22B 1.374(7) . ?
C70 F24A 1.411(8) . ?
C70 C67 1.491(6) . ?
C39 C40 1.396(5) . ?
C39 C44 1.397(6) . ?
C39 B1 1.640(5) . ?
C40 C41 1.403(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(7) . ?
C42 C43 1.382(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C47 C48 1.396(5) . ?
C47 C52 1.398(5) . ?
C47 B1 1.636(5) . ?
C48 C49 1.394(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(6) . ?
C50 C51 1.388(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(5) . ?
C52 H52 0.9500 . ?
C55 C56 1.396(5) . ?
C55 C60 1.403(5) . ?
C55 B1 1.641(5) . ?
C56 C57 1.392(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(6) . ?
C58 C59 1.389(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(5) . ?
C60 H60 0.9500 . ?
C63 C64 1.401(5) . ?
C63 C68 1.401(5) . ?
C63 B1 1.639(5) . ?
C68 C67 1.387(6) . ?
C68 H68 0.9500 . ?
C67 C66 1.385(6) . ?
C66 C65 1.382(6) . ?
C66 H66 0.9500 . ?
C65 C64 1.395(5) . ?
C64 H64 0.9500 . ?
Cl2 C71 1.728(9) . ?
Cl1 C71 1.692(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

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
C1 Ir1 C36 91.31(14) . . ?
C1 Ir1 C35 88.68(14) . . ?
C36 Ir1 C35 39.81(15) . . ?
C1 Ir1 C32 152.35(15) . . ?
C36 Ir1 C32 94.98(15) . . ?
C35 Ir1 C32 79.29(14) . . ?
C1 Ir1 N3 81.07(13) . . ?
C36 Ir1 N3 155.69(13) . . ?
C35 Ir1 N3 116.49(13) . . ?
C32 Ir1 N3 82.21(13) . . ?
C1 Ir1 C31 168.77(14) . . ?
C36 Ir1 C31 78.95(14) . . ?
C35 Ir1 C31 87.35(14) . . ?
C32 Ir1 C31 36.17(14) . . ?
N3 Ir1 C31 110.08(13) . . ?
C1 Ir1 P1 95.61(10) . . ?
C36 Ir1 P1 127.99(11) . . ?
C35 Ir1 P1 167.38(11) . . ?
C32 Ir1 P1 101.51(10) . . ?
N3 Ir1 P1 75.98(8) . . ?
C31 Ir1 P1 86.20(10) . . ?
C19 P1 C25 103.83(18) . . ?
C19 P1 C18 103.20(18) . . ?
C25 P1 C18 102.25(18) . . ?
C19 P1 Ir1 122.26(13) . . ?
C25 P1 Ir1 122.08(12) . . ?
C18 P1 Ir1 99.41(12) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C4 128.5(3) . . ?
C2 N1 C4 121.4(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C12 124.6(3) . . ?
C3 N2 C12 124.2(3) . . ?
C13 N3 C17 119.8(3) . . ?
C13 N3 Ir1 119.9(2) . . ?
C17 N3 Ir1 120.3(2) . . ?
N1 C1 N2 104.5(3) . . ?
N1 C1 Ir1 138.6(3) . . ?
N2 C1 Ir1 116.9(3) . . ?
C3 C2 N1 107.7(3) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 C9 120.6(4) . . ?
C5 C4 N1 121.6(3) . . ?
C9 C4 N1 117.8(4) . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 C10 121.2(4) . . ?
C5 C6 C10 120.1(4) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 C11 121.7(5) . . ?
C9 C8 C11 119.3(5) . . ?
C4 C9 C8 119.8(4) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 109.8(3) . . ?
N2 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C14 121.8(4) . . ?
N3 C13 C12 115.2(3) . . ?
C14 C13 C12 122.9(4) . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N3 C17 C16 120.6(4) . . ?
N3 C17 C18 116.3(3) . . ?
C16 C17 C18 123.0(4) . . ?
C17 C18 P1 108.6(3) . . ?
C17 C18 H18A 110.0 . . ?
P1 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
P1 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 P1 118.8(3) . . ?
C20 C19 P1 122.3(3) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 118.5(4) . . ?
C26 C25 P1 121.2(3) . . ?
C30 C25 P1 120.3(3) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C38 124.0(4) . . ?
C32 C31 Ir1 70.1(2) . . ?
C38 C31 Ir1 112.6(3) . . ?
C32 C31 H31 114.1 . . ?
C38 C31 H31 114.1 . . ?
Ir1 C31 H31 114.1 . . ?
C31 C32 C33 126.5(4) . . ?
C31 C32 Ir1 73.7(2) . . ?
C33 C32 Ir1 109.2(3) . . ?
C31 C32 H32 113.4 . . ?
C33 C32 H32 113.4 . . ?
Ir1 C32 H32 113.4 . . ?
C32 C33 C34 112.8(3) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 110.8(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 122.6(3) . . ?
C36 C35 Ir1 68.6(2) . . ?
C34 C35 Ir1 115.9(3) . . ?
C36 C35 H35 114.0 . . ?
C34 C35 H35 114.0 . . ?
Ir1 C35 H35 114.0 . . ?
C35 C36 C37 123.7(3) . . ?
C35 C36 Ir1 71.6(2) . . ?
C37 C36 Ir1 115.7(3) . . ?
C35 C36 H36 113.1 . . ?
C37 C36 H36 113.1 . . ?
Ir1 C36 H36 113.1 . . ?
C36 C37 C38 112.1(3) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C31 C38 C37 112.8(3) . . ?
C31 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C31 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
F1A C45 F3A 109.0(6) . . ?
F1A C45 F1B 75.5(6) . . ?
F3A C45 F1B 126.2(7) . . ?
F1A C45 F2B 126.8(6) . . ?
F1B C45 F2B 104.7(7) . . ?
F3A C45 F3B 82.8(6) . . ?
F1B C45 F3B 103.7(6) . . ?
F2B C45 F3B 107.7(6) . . ?
F1A C45 F2A 102.1(6) . . ?
F3A C45 F2A 106.3(7) . . ?
F2B C45 F2A 79.6(6) . . ?
F3B C45 F2A 126.1(6) . . ?
F1A C45 C41 113.8(5) . . ?
F3A C45 C41 112.1(6) . . ?
F1B C45 C41 114.1(5) . . ?
F2B C45 C41 114.0(5) . . ?
F3B C45 C41 111.9(6) . . ?
F2A C45 C41 112.8(5) . . ?
F4 C46 F6 112.6(5) . . ?
F4 C46 F5 102.4(5) . . ?
F6 C46 F5 100.1(5) . . ?
F4 C46 C43 115.6(5) . . ?
F6 C46 C43 112.7(5) . . ?
F5 C46 C43 111.9(4) . . ?
F7 C53 F9 106.8(4) . . ?
F7 C53 F8 106.1(4) . . ?
F9 C53 F8 104.1(4) . . ?
F7 C53 C49 114.2(4) . . ?
F9 C53 C49 112.4(4) . . ?
F8 C53 C49 112.5(3) . . ?
F11 C54 F12 106.8(4) . . ?
F11 C54 F10 107.2(4) . . ?
F12 C54 F10 104.6(3) . . ?
F11 C54 C51 112.3(3) . . ?
F12 C54 C51 112.5(3) . . ?
F10 C54 C51 112.9(4) . . ?
F13 C61 F14 107.8(4) . . ?
F13 C61 F15 105.5(4) . . ?
F14 C61 F15 105.8(4) . . ?
F13 C61 C57 113.0(4) . . ?
F14 C61 C57 112.3(4) . . ?
F15 C61 C57 112.0(4) . . ?
F16 C62 F18 108.7(4) . . ?
F16 C62 F17 105.5(4) . . ?
F18 C62 F17 102.8(5) . . ?
F16 C62 C59 114.5(5) . . ?
F18 C62 C59 111.7(4) . . ?
F17 C62 C59 112.9(4) . . ?
F19 C69 F20 106.8(4) . . ?
F19 C69 F21 105.4(4) . . ?
F20 C69 F21 105.8(4) . . ?
F19 C69 C65 112.5(4) . . ?
F20 C69 C65 113.4(3) . . ?
F21 C69 C65 112.4(4) . . ?
F24B C70 F22A 61.7(6) . . ?
F24B C70 F23B 110.6(7) . . ?
F22A C70 F23B 126.7(7) . . ?
F24B C70 F23A 128.9(8) . . ?
F22A C70 F23A 113.7(7) . . ?
F24B C70 F22B 104.2(6) . . ?
F23B C70 F22B 102.2(6) . . ?
F23A C70 F22B 78.5(6) . . ?
F22A C70 F24A 99.1(6) . . ?
F23B C70 F24A 76.9(6) . . ?
F23A C70 F24A 102.2(6) . . ?
F22B C70 F24A 134.0(5) . . ?
F24B C70 C67 113.5(6) . . ?
F22A C70 C67 116.0(5) . . ?
F23B C70 C67 114.7(5) . . ?
F23A C70 C67 112.8(6) . . ?
F22B C70 C67 110.6(5) . . ?
F24A C70 C67 111.2(5) . . ?
C40 C39 C44 115.7(3) . . ?
C40 C39 B1 124.6(3) . . ?
C44 C39 B1 119.3(3) . . ?
C39 C40 C41 121.7(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 C45 119.7(4) . . ?
C40 C41 C45 119.4(4) . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 120.5(4) . . ?
C42 C43 C46 120.6(4) . . ?
C44 C43 C46 118.9(4) . . ?
C43 C44 C39 122.9(4) . . ?
C43 C44 H44 118.5 . . ?
C39 C44 H44 118.5 . . ?
C48 C47 C52 115.8(3) . . ?
C48 C47 B1 120.8(3) . . ?
C52 C47 B1 123.1(3) . . ?
C49 C48 C47 122.3(4) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C50 C49 C48 121.0(4) . . ?
C50 C49 C53 120.3(4) . . ?
C48 C49 C53 118.7(4) . . ?
C49 C50 C51 117.9(3) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
C50 C51 C52 120.8(4) . . ?
C50 C51 C54 119.9(3) . . ?
C52 C51 C54 119.3(3) . . ?
C51 C52 C47 122.2(3) . . ?
C51 C52 H52 118.9 . . ?
C47 C52 H52 118.9 . . ?
C56 C55 C60 115.7(3) . . ?
C56 C55 B1 122.5(3) . . ?
C60 C55 B1 121.2(3) . . ?
C57 C56 C55 122.2(4) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 C61 121.1(4) . . ?
C56 C57 C61 118.0(4) . . ?
C57 C58 C59 118.3(4) . . ?
C57 C58 H58 120.8 . . ?
C59 C58 H58 120.8 . . ?
C60 C59 C58 120.5(4) . . ?
C60 C59 C62 119.2(4) . . ?
C58 C59 C62 120.2(4) . . ?
C59 C60 C55 122.4(4) . . ?
C59 C60 H60 118.8 . . ?
C55 C60 H60 118.8 . . ?
C64 C63 C68 115.8(3) . . ?
C64 C63 B1 123.5(3) . . ?
C68 C63 B1 120.1(3) . . ?
C67 C68 C63 122.2(4) . . ?
C67 C68 H68 118.9 . . ?
C63 C68 H68 118.9 . . ?
C66 C67 C68 121.1(4) . . ?
C66 C67 C70 119.3(4) . . ?
C68 C67 C70 119.6(4) . . ?
C65 C66 C67 118.0(4) . . ?
C65 C66 H66 121.0 . . ?
C67 C66 H66 121.0 . . ?
C66 C65 C64 121.0(4) . . ?
C66 C65 C69 118.3(4) . . ?
C64 C65 C69 120.8(4) . . ?
C65 C64 C63 122.0(3) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C47 B1 C63 112.1(3) . . ?
C47 B1 C39 103.5(3) . . ?
C63 B1 C39 115.0(3) . . ?
C47 B1 C55 112.7(3) . . ?
C63 B1 C55 102.5(3) . . ?
C39 B1 C55 111.4(3) . . ?
Cl1 C71 Cl2 113.7(5) . . ?
Cl1 C71 H71A 108.8 . . ?
Cl2 C71 H71A 108.8 . . ?
Cl1 C71 H71B 108.8 . . ?
Cl2 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?

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
C1 Ir1 P1 C19 134.51(19) . . . . ?
C36 Ir1 P1 C19 38.4(2) . . . . ?
C35 Ir1 P1 C19 25.1(5) . . . . ?
C32 Ir1 P1 C19 -67.31(19) . . . . ?
N3 Ir1 P1 C19 -146.16(18) . . . . ?
C31 Ir1 P1 C19 -34.36(19) . . . . ?
C1 Ir1 P1 C25 -2.30(18) . . . . ?
C36 Ir1 P1 C25 -98.4(2) . . . . ?
C35 Ir1 P1 C25 -111.8(5) . . . . ?
C32 Ir1 P1 C25 155.88(19) . . . . ?
N3 Ir1 P1 C25 77.03(17) . . . . ?
C31 Ir1 P1 C25 -171.17(19) . . . . ?
C1 Ir1 P1 C18 -113.26(16) . . . . ?
C36 Ir1 P1 C18 150.66(18) . . . . ?
C35 Ir1 P1 C18 137.3(5) . . . . ?
C32 Ir1 P1 C18 44.92(17) . . . . ?
N3 Ir1 P1 C18 -33.93(15) . . . . ?
C31 Ir1 P1 C18 77.87(16) . . . . ?
C1 Ir1 N3 C13 -50.6(3) . . . . ?
C36 Ir1 N3 C13 22.4(5) . . . . ?
C35 Ir1 N3 C13 33.4(3) . . . . ?
C32 Ir1 N3 C13 107.3(3) . . . . ?
C31 Ir1 N3 C13 130.7(3) . . . . ?
P1 Ir1 N3 C13 -148.7(3) . . . . ?
C1 Ir1 N3 C17 127.6(3) . . . . ?
C36 Ir1 N3 C17 -159.3(3) . . . . ?
C35 Ir1 N3 C17 -148.3(3) . . . . ?
C32 Ir1 N3 C17 -74.5(3) . . . . ?
C31 Ir1 N3 C17 -51.0(3) . . . . ?
P1 Ir1 N3 C17 29.5(3) . . . . ?
C2 N1 C1 N2 0.6(4) . . . . ?
C4 N1 C1 N2 -174.2(3) . . . . ?
C2 N1 C1 Ir1 178.0(3) . . . . ?
C4 N1 C1 Ir1 3.3(6) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C12 N2 C1 N1 173.3(3) . . . . ?
C3 N2 C1 Ir1 -178.4(2) . . . . ?
C12 N2 C1 Ir1 -4.7(5) . . . . ?
C36 Ir1 C1 N1 72.6(4) . . . . ?
C35 Ir1 C1 N1 112.4(4) . . . . ?
C32 Ir1 C1 N1 176.0(3) . . . . ?
N3 Ir1 C1 N1 -130.6(4) . . . . ?
C31 Ir1 C1 N1 43.0(9) . . . . ?
P1 Ir1 C1 N1 -55.7(4) . . . . ?
C36 Ir1 C1 N2 -110.2(3) . . . . ?
C35 Ir1 C1 N2 -70.4(3) . . . . ?
C32 Ir1 C1 N2 -6.8(5) . . . . ?
N3 Ir1 C1 N2 46.6(3) . . . . ?
C31 Ir1 C1 N2 -139.8(6) . . . . ?
P1 Ir1 C1 N2 121.4(2) . . . . ?
C1 N1 C2 C3 -0.6(4) . . . . ?
C4 N1 C2 C3 174.5(3) . . . . ?
N1 C2 C3 N2 0.4(4) . . . . ?
C1 N2 C3 C2 -0.1(4) . . . . ?
C12 N2 C3 C2 -173.7(3) . . . . ?
C1 N1 C4 C5 -37.2(5) . . . . ?
C2 N1 C4 C5 148.6(4) . . . . ?
C1 N1 C4 C9 144.4(4) . . . . ?
C2 N1 C4 C9 -29.7(5) . . . . ?
C9 C4 C5 C6 0.7(6) . . . . ?
N1 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C4 C5 C6 C10 179.0(4) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C10 C6 C7 C8 -179.5(4) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C6 C7 C8 C11 -179.5(4) . . . . ?
C5 C4 C9 C8 -1.1(6) . . . . ?
N1 C4 C9 C8 177.2(3) . . . . ?
C7 C8 C9 C4 0.6(6) . . . . ?
C11 C8 C9 C4 -179.5(4) . . . . ?
C1 N2 C12 C13 -60.2(5) . . . . ?
C3 N2 C12 C13 112.6(4) . . . . ?
C17 N3 C13 C14 6.0(6) . . . . ?
Ir1 N3 C13 C14 -175.7(3) . . . . ?
C17 N3 C13 C12 -171.1(3) . . . . ?
Ir1 N3 C13 C12 7.2(4) . . . . ?
N2 C12 C13 N3 53.2(4) . . . . ?
N2 C12 C13 C14 -123.8(4) . . . . ?
N3 C13 C14 C15 -1.1(7) . . . . ?
C12 C13 C14 C15 175.8(4) . . . . ?
C13 C14 C15 C16 -3.2(7) . . . . ?
C14 C15 C16 C17 2.5(7) . . . . ?
C13 N3 C17 C16 -6.6(6) . . . . ?
Ir1 N3 C17 C16 175.1(3) . . . . ?
C13 N3 C17 C18 170.1(3) . . . . ?
Ir1 N3 C17 C18 -8.1(4) . . . . ?
C15 C16 C17 N3 2.4(7) . . . . ?
C15 C16 C17 C18 -174.1(4) . . . . ?
N3 C17 C18 P1 -25.5(4) . . . . ?
C16 C17 C18 P1 151.1(3) . . . . ?
C19 P1 C18 C17 169.6(3) . . . . ?
C25 P1 C18 C17 -82.8(3) . . . . ?
Ir1 P1 C18 C17 43.1(3) . . . . ?
C25 P1 C19 C24 109.9(4) . . . . ?
C18 P1 C19 C24 -143.7(3) . . . . ?
Ir1 P1 C19 C24 -33.5(4) . . . . ?
C25 P1 C19 C20 -70.6(4) . . . . ?
C18 P1 C19 C20 35.8(4) . . . . ?
Ir1 P1 C19 C20 146.1(3) . . . . ?
C24 C19 C20 C21 0.8(6) . . . . ?
P1 C19 C20 C21 -178.7(3) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C22 C23 C24 C19 -0.8(8) . . . . ?
C20 C19 C24 C23 -0.1(7) . . . . ?
P1 C19 C24 C23 179.4(4) . . . . ?
C19 P1 C25 C26 -16.8(4) . . . . ?
C18 P1 C25 C26 -123.9(3) . . . . ?
Ir1 P1 C25 C26 126.6(3) . . . . ?
C19 P1 C25 C30 164.8(3) . . . . ?
C18 P1 C25 C30 57.7(3) . . . . ?
Ir1 P1 C25 C30 -51.8(4) . . . . ?
C30 C25 C26 C27 -1.7(6) . . . . ?
P1 C25 C26 C27 179.8(3) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C26 C25 C30 C29 1.9(6) . . . . ?
P1 C25 C30 C29 -179.6(3) . . . . ?
C1 Ir1 C31 C32 144.9(7) . . . . ?
C36 Ir1 C31 C32 114.6(2) . . . . ?
C35 Ir1 C31 C32 75.4(2) . . . . ?
N3 Ir1 C31 C32 -41.9(3) . . . . ?
P1 Ir1 C31 C32 -115.5(2) . . . . ?
C1 Ir1 C31 C38 25.3(9) . . . . ?
C36 Ir1 C31 C38 -4.9(3) . . . . ?
C35 Ir1 C31 C38 -44.2(3) . . . . ?
C32 Ir1 C31 C38 -119.6(4) . . . . ?
N3 Ir1 C31 C38 -161.4(3) . . . . ?
P1 Ir1 C31 C38 125.0(3) . . . . ?
C38 C31 C32 C33 2.3(6) . . . . ?
Ir1 C31 C32 C33 -102.1(4) . . . . ?
C38 C31 C32 Ir1 104.5(4) . . . . ?
C1 Ir1 C32 C31 -166.0(3) . . . . ?
C36 Ir1 C32 C31 -63.6(2) . . . . ?
C35 Ir1 C32 C31 -100.3(2) . . . . ?
N3 Ir1 C32 C31 140.7(2) . . . . ?
P1 Ir1 C32 C31 66.8(2) . . . . ?
C1 Ir1 C32 C33 -42.4(5) . . . . ?
C36 Ir1 C32 C33 60.1(3) . . . . ?
C35 Ir1 C32 C33 23.3(3) . . . . ?
N3 Ir1 C32 C33 -95.6(3) . . . . ?
C31 Ir1 C32 C33 123.6(4) . . . . ?
P1 Ir1 C32 C33 -169.5(2) . . . . ?
C31 C32 C33 C34 45.5(6) . . . . ?
Ir1 C32 C33 C34 -38.1(4) . . . . ?
C32 C33 C34 C35 34.0(5) . . . . ?
C33 C34 C35 C36 -93.5(4) . . . . ?
C33 C34 C35 Ir1 -13.3(4) . . . . ?
C1 Ir1 C35 C36 -93.6(2) . . . . ?
C32 Ir1 C35 C36 111.4(2) . . . . ?
N3 Ir1 C35 C36 -173.0(2) . . . . ?
C31 Ir1 C35 C36 75.9(2) . . . . ?
P1 Ir1 C35 C36 16.6(6) . . . . ?
C1 Ir1 C35 C34 149.4(3) . . . . ?
C36 Ir1 C35 C34 -116.9(4) . . . . ?
C32 Ir1 C35 C34 -5.5(3) . . . . ?
N3 Ir1 C35 C34 70.1(3) . . . . ?
C31 Ir1 C35 C34 -41.1(3) . . . . ?
P1 Ir1 C35 C34 -100.4(5) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
Ir1 C35 C36 C37 -109.1(3) . . . . ?
C34 C35 C36 Ir1 107.8(3) . . . . ?
C1 Ir1 C36 C35 86.4(2) . . . . ?
C32 Ir1 C36 C35 -66.7(2) . . . . ?
N3 Ir1 C36 C35 15.4(4) . . . . ?
C31 Ir1 C36 C35 -99.3(2) . . . . ?
P1 Ir1 C36 C35 -175.47(17) . . . . ?
C1 Ir1 C36 C37 -154.4(3) . . . . ?
C35 Ir1 C36 C37 119.3(4) . . . . ?
C32 Ir1 C36 C37 52.6(3) . . . . ?
N3 Ir1 C36 C37 134.7(3) . . . . ?
C31 Ir1 C36 C37 20.0(3) . . . . ?
P1 Ir1 C36 C37 -56.2(3) . . . . ?
C35 C36 C37 C38 52.4(5) . . . . ?
Ir1 C36 C37 C38 -31.9(4) . . . . ?
C32 C31 C38 C37 -91.0(5) . . . . ?
Ir1 C31 C38 C37 -10.4(4) . . . . ?
C36 C37 C38 C31 26.4(5) . . . . ?
C44 C39 C40 C41 -0.7(5) . . . . ?
B1 C39 C40 C41 -173.3(3) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C39 C40 C41 C45 177.7(4) . . . . ?
F1A C45 C41 C42 -41.8(7) . . . . ?
F3A C45 C41 C42 82.4(7) . . . . ?
F1B C45 C41 C42 -125.9(6) . . . . ?
F2B C45 C41 C42 113.9(6) . . . . ?
F3B C45 C41 C42 -8.5(7) . . . . ?
F2A C45 C41 C42 -157.6(6) . . . . ?
F1A C45 C41 C40 140.9(5) . . . . ?
F3A C45 C41 C40 -94.8(7) . . . . ?
F1B C45 C41 C40 56.9(7) . . . . ?
F2B C45 C41 C40 -63.3(7) . . . . ?
F3B C45 C41 C40 174.3(6) . . . . ?
F2A C45 C41 C40 25.2(7) . . . . ?
C40 C41 C42 C43 0.1(6) . . . . ?
C45 C41 C42 C43 -177.0(4) . . . . ?
C41 C42 C43 C44 -0.7(7) . . . . ?
C41 C42 C43 C46 178.8(4) . . . . ?
F4 C46 C43 C42 -4.4(8) . . . . ?
F6 C46 C43 C42 127.0(5) . . . . ?
F5 C46 C43 C42 -121.1(5) . . . . ?
F4 C46 C43 C44 175.0(5) . . . . ?
F6 C46 C43 C44 -53.6(7) . . . . ?
F5 C46 C43 C44 58.3(6) . . . . ?
C42 C43 C44 C39 0.5(7) . . . . ?
C46 C43 C44 C39 -178.9(4) . . . . ?
C40 C39 C44 C43 0.2(6) . . . . ?
B1 C39 C44 C43 173.2(4) . . . . ?
C52 C47 C48 C49 -0.1(5) . . . . ?
B1 C47 C48 C49 173.6(3) . . . . ?
C47 C48 C49 C50 -0.3(6) . . . . ?
C47 C48 C49 C53 179.4(3) . . . . ?
F7 C53 C49 C50 -7.1(6) . . . . ?
F9 C53 C49 C50 114.7(5) . . . . ?
F8 C53 C49 C50 -128.1(4) . . . . ?
F7 C53 C49 C48 173.1(4) . . . . ?
F9 C53 C49 C48 -65.0(5) . . . . ?
F8 C53 C49 C48 52.1(5) . . . . ?
C48 C49 C50 C51 0.4(6) . . . . ?
C53 C49 C50 C51 -179.4(4) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C49 C50 C51 C54 178.3(3) . . . . ?
F11 C54 C51 C50 -102.5(5) . . . . ?
F12 C54 C51 C50 136.9(4) . . . . ?
F10 C54 C51 C50 18.8(5) . . . . ?
F11 C54 C51 C52 75.8(5) . . . . ?
F12 C54 C51 C52 -44.8(5) . . . . ?
F10 C54 C51 C52 -162.9(4) . . . . ?
C50 C51 C52 C47 -0.4(6) . . . . ?
C54 C51 C52 C47 -178.7(3) . . . . ?
C48 C47 C52 C51 0.5(5) . . . . ?
B1 C47 C52 C51 -173.1(3) . . . . ?
C60 C55 C56 C57 0.8(5) . . . . ?
B1 C55 C56 C57 172.3(3) . . . . ?
C55 C56 C57 C58 -0.2(6) . . . . ?
C55 C56 C57 C61 -177.7(3) . . . . ?
F13 C61 C57 C58 9.8(6) . . . . ?
F14 C61 C57 C58 -112.4(5) . . . . ?
F15 C61 C57 C58 128.7(4) . . . . ?
F13 C61 C57 C56 -172.8(4) . . . . ?
F14 C61 C57 C56 65.0(6) . . . . ?
F15 C61 C57 C56 -53.8(5) . . . . ?
C56 C57 C58 C59 -0.6(6) . . . . ?
C61 C57 C58 C59 176.8(4) . . . . ?
C57 C58 C59 C60 0.7(6) . . . . ?
C57 C58 C59 C62 -175.9(4) . . . . ?
F16 C62 C59 C60 153.7(4) . . . . ?
F18 C62 C59 C60 -82.3(6) . . . . ?
F17 C62 C59 C60 33.0(6) . . . . ?
F16 C62 C59 C58 -29.6(6) . . . . ?
F18 C62 C59 C58 94.4(5) . . . . ?
F17 C62 C59 C58 -150.3(4) . . . . ?
C58 C59 C60 C55 -0.1(6) . . . . ?
C62 C59 C60 C55 176.6(4) . . . . ?
C56 C55 C60 C59 -0.7(5) . . . . ?
B1 C55 C60 C59 -172.3(3) . . . . ?
C64 C63 C68 C67 -0.8(6) . . . . ?
B1 C63 C68 C67 170.4(4) . . . . ?
C63 C68 C67 C66 1.3(7) . . . . ?
C63 C68 C67 C70 -178.2(4) . . . . ?
F24B C70 C67 C66 91.2(8) . . . . ?
F22A C70 C67 C66 22.5(9) . . . . ?
F23B C70 C67 C66 -140.3(6) . . . . ?
F23A C70 C67 C66 -111.2(7) . . . . ?
F22B C70 C67 C66 -25.4(7) . . . . ?
F24A C70 C67 C66 134.8(6) . . . . ?
F24B C70 C67 C68 -89.3(8) . . . . ?
F22A C70 C67 C68 -158.0(7) . . . . ?
F23B C70 C67 C68 39.1(8) . . . . ?
F23A C70 C67 C68 68.3(7) . . . . ?
F22B C70 C67 C68 154.1(6) . . . . ?
F24A C70 C67 C68 -45.8(7) . . . . ?
C68 C67 C66 C65 -0.5(6) . . . . ?
C70 C67 C66 C65 178.9(4) . . . . ?
C67 C66 C65 C64 -0.6(6) . . . . ?
C67 C66 C65 C69 177.8(4) . . . . ?
F19 C69 C65 C66 -85.3(5) . . . . ?
F20 C69 C65 C66 153.5(4) . . . . ?
F21 C69 C65 C66 33.6(6) . . . . ?
F19 C69 C65 C64 93.1(5) . . . . ?
F20 C69 C65 C64 -28.2(6) . . . . ?
F21 C69 C65 C64 -148.0(4) . . . . ?
C66 C65 C64 C63 1.0(6) . . . . ?
C69 C65 C64 C63 -177.3(4) . . . . ?
C68 C63 C64 C65 -0.3(5) . . . . ?
B1 C63 C64 C65 -171.2(3) . . . . ?
C48 C47 B1 C63 40.7(4) . . . . ?
C52 C47 B1 C63 -146.1(3) . . . . ?
C48 C47 B1 C39 -83.9(4) . . . . ?
C52 C47 B1 C39 89.4(4) . . . . ?
C48 C47 B1 C55 155.7(3) . . . . ?
C52 C47 B1 C55 -31.1(5) . . . . ?
C64 C63 B1 C47 -154.0(3) . . . . ?
C68 C63 B1 C47 35.5(5) . . . . ?
C64 C63 B1 C39 -36.1(5) . . . . ?
C68 C63 B1 C39 153.4(3) . . . . ?
C64 C63 B1 C55 84.9(4) . . . . ?
C68 C63 B1 C55 -85.6(4) . . . . ?
C40 C39 B1 C47 95.4(4) . . . . ?
C44 C39 B1 C47 -77.0(4) . . . . ?
C40 C39 B1 C63 -27.2(5) . . . . ?
C44 C39 B1 C63 160.5(3) . . . . ?
C40 C39 B1 C55 -143.2(3) . . . . ?
C44 C39 B1 C55 44.4(4) . . . . ?
C56 C55 B1 C47 147.6(3) . . . . ?
C60 C55 B1 C47 -41.4(4) . . . . ?
C56 C55 B1 C63 -91.8(4) . . . . ?
C60 C55 B1 C63 79.2(4) . . . . ?
C56 C55 B1 C39 31.8(5) . . . . ?
C60 C55 B1 C39 -157.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_7a-Cl
_database_code_depnum_ccdc_archive 'CCDC 1486495'
_audit_update_record             
;
2016-06-19 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;



# start Validation Reply Form ================================================ 

_vrf_PLAT971_7a-Cl               
; 
PROBLEM: Check Calcd Residual Density  1.79A From     C25       3.64 eA-3 
RESPONSE: This residual density maximum close to a carbon/nitrogen atom does 
not make chemical sense. This might be caused by the poor quality of the 
crystal used. However it was without doubt the best crystal selected after 
a rigorous analysis of the crystals obtained. 
;

_vrf_PLAT972_7a-Cl               
; 
PROBLEM: Check Calcd Residual Density  2.09A From      N2      -4.48 eA-3 
RESPONSE: This residual density minimum close to a carbon/nitrogen atom does 
not make chemical sense. This might be caused by the poor quality of the 
crystal used. However it was without doubt the best crystal selected after 
a rigorous analysis of the crystals obtained. 
;

# end Validation Reply Form ================================================== 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H32 Cl Ir N3 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C33 H36 Cl5 Ir N3 P'
_chemical_formula_weight         875.07

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   11.7851(6)
_cell_length_b                   14.3274(7)
_cell_length_c                   41.473(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7002.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      30.52

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_exptl_absorpt_coefficient_mu    4.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2241
_exptl_absorpt_correction_T_max  0.4823
_exptl_absorpt_process_details   
; 
program SADABS, Bruker (2001). 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-Nonius X8kappa APEX II CCD area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            84509
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6299
_reflns_number_gt                6054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+215.1901P] 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         6299
_refine_ls_number_parameters     419
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_restrained_S_all      1.407
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.55565(4) 0.19995(3) 0.612787(10) 0.01816(15) Uani 1 1 d D . .
H1IR H 0.5635 0.1176 0.5868 0.027 Uiso 1 1 d RD . .
H2IR H 0.4744 0.2534 0.5880 0.027 Uiso 1 1 d RD . .
Cl1 Cl 0.7114(2) 0.1247(2) 0.64481(7) 0.0265(6) Uani 1 1 d U . .
P1 P 0.4002(2) 0.1377(2) 0.63645(7) 0.0181(6) Uani 1 1 d . . .
N1 N 0.7020(8) 0.2916(7) 0.5596(2) 0.021(2) Uani 1 1 d U . .
N2 N 0.7215(8) 0.3570(7) 0.6056(2) 0.022(2) Uani 1 1 d U . .
N3 N 0.5252(7) 0.3109(6) 0.6481(2) 0.0168(19) Uani 1 1 d U . .
C1 C 0.6724(9) 0.2834(7) 0.5909(3) 0.016(2) Uani 1 1 d U . .
C2 C 0.7834(10) 0.4107(9) 0.5845(3) 0.027(2) Uani 1 1 d U . .
H2 H 0.8261 0.4650 0.5895 0.032 Uiso 1 1 calc R . .
C3 C 0.7712(11) 0.3713(9) 0.5559(3) 0.027(2) Uani 1 1 d U . .
H3 H 0.8034 0.3928 0.5362 0.033 Uiso 1 1 calc R . .
C4 C 0.6709(9) 0.2289(8) 0.5347(3) 0.019(2) Uani 1 1 d . . .
C5 C 0.7344(9) 0.1479(8) 0.5306(3) 0.021(2) Uani 1 1 d . . .
C6 C 0.7027(10) 0.0889(8) 0.5053(3) 0.025(3) Uani 1 1 d . . .
H6 H 0.7453 0.0335 0.5018 0.030 Uiso 1 1 calc R . .
C7 C 0.6123(11) 0.1074(9) 0.4851(3) 0.026(3) Uani 1 1 d . . .
C8 C 0.5515(11) 0.1900(9) 0.4902(3) 0.029(3) Uani 1 1 d . . .
H8 H 0.4900 0.2048 0.4763 0.035 Uiso 1 1 calc R . .
C9 C 0.5788(11) 0.2504(9) 0.5148(3) 0.027(3) Uani 1 1 d . . .
C10 C 0.8286(10) 0.1248(9) 0.5537(3) 0.026(3) Uani 1 1 d . . .
H10A H 0.8845 0.1754 0.5537 0.039 Uiso 1 1 calc R . .
H10B H 0.8653 0.0665 0.5470 0.039 Uiso 1 1 calc R . .
H10C H 0.7974 0.1174 0.5754 0.039 Uiso 1 1 calc R . .
C11 C 0.5783(13) 0.0412(11) 0.4587(3) 0.041(3) Uani 1 1 d . . .
H11A H 0.4977 0.0256 0.4609 0.061 Uiso 1 1 calc R . .
H11B H 0.6238 -0.0159 0.4603 0.061 Uiso 1 1 calc R . .
H11C H 0.5913 0.0706 0.4377 0.061 Uiso 1 1 calc R . .
C12 C 0.5100(13) 0.3384(10) 0.5204(3) 0.037(3) Uani 1 1 d . . .
H12A H 0.4334 0.3300 0.5117 0.056 Uiso 1 1 calc R . .
H12B H 0.5469 0.3911 0.5096 0.056 Uiso 1 1 calc R . .
H12C H 0.5054 0.3509 0.5436 0.056 Uiso 1 1 calc R . .
C13 C 0.7233(10) 0.3670(10) 0.6415(3) 0.028(3) Uani 1 1 d . . .
H13A H 0.7683 0.4228 0.6474 0.034 Uiso 1 1 calc R . .
H13B H 0.7612 0.3118 0.6510 0.034 Uiso 1 1 calc R . .
C14 C 0.6064(11) 0.3760(8) 0.6558(3) 0.023(3) Uani 1 1 d . . .
C15 C 0.5819(11) 0.4453(8) 0.6776(3) 0.029(3) Uani 1 1 d . . .
H15 H 0.6361 0.4931 0.6816 0.035 Uiso 1 1 calc R . .
C16 C 0.4801(13) 0.4463(9) 0.6938(3) 0.035(3) Uani 1 1 d . . .
H16 H 0.4649 0.4927 0.7096 0.042 Uiso 1 1 calc R . .
C17 C 0.4003(11) 0.3790(8) 0.6867(3) 0.025(3) Uani 1 1 d . . .
H17 H 0.3299 0.3775 0.6978 0.030 Uiso 1 1 calc R . .
C18 C 0.4242(10) 0.3142(8) 0.6633(3) 0.023(3) Uani 1 1 d . . .
C19 C 0.3358(10) 0.2450(8) 0.6526(3) 0.024(3) Uani 1 1 d . . .
H19A H 0.2875 0.2738 0.6358 0.028 Uiso 1 1 calc R . .
H19B H 0.2866 0.2290 0.6711 0.028 Uiso 1 1 calc R . .
C20 C 0.4068(10) 0.0578(8) 0.6704(3) 0.023(3) Uani 1 1 d . . .
C21 C 0.3352(13) 0.0616(11) 0.6968(3) 0.040(3) Uani 1 1 d . . .
H21 H 0.2779 0.1080 0.6980 0.048 Uiso 1 1 calc R . .
C22 C 0.3478(15) -0.0027(12) 0.7215(4) 0.047(4) Uani 1 1 d . . .
H22 H 0.2969 -0.0010 0.7393 0.057 Uiso 1 1 calc R . .
C23 C 0.4310(16) -0.0682(12) 0.7209(4) 0.052(4) Uani 1 1 d . . .
H23 H 0.4404 -0.1100 0.7385 0.063 Uiso 1 1 calc R . .
C24 C 0.5017(16) -0.0731(11) 0.6945(4) 0.052(4) Uani 1 1 d . . .
H24 H 0.5582 -0.1202 0.6934 0.062 Uiso 1 1 calc R . .
C25 C 0.4906(14) -0.0097(10) 0.6695(4) 0.041(3) Uani 1 1 d . . .
H25 H 0.5410 -0.0125 0.6517 0.049 Uiso 1 1 calc R . .
C26 C 0.2870(9) 0.0910(8) 0.6105(3) 0.022(2) Uani 1 1 d . . .
C27 C 0.2350(11) 0.0037(9) 0.6174(3) 0.028(3) Uani 1 1 d . . .
H27 H 0.2564 -0.0315 0.6359 0.034 Uiso 1 1 calc R . .
C28 C 0.1512(13) -0.0290(9) 0.5963(4) 0.038(3) Uani 1 1 d . . .
H28 H 0.1171 -0.0880 0.6001 0.045 Uiso 1 1 calc R . .
C29 C 0.1178(12) 0.0233(9) 0.5702(4) 0.038(3) Uani 1 1 d . . .
H29 H 0.0598 0.0004 0.5564 0.046 Uiso 1 1 calc R . .
C30 C 0.1673(12) 0.1090(10) 0.5637(3) 0.036(3) Uani 1 1 d . . .
H30 H 0.1433 0.1448 0.5456 0.043 Uiso 1 1 calc R . .
C31 C 0.2527(10) 0.1418(9) 0.5838(3) 0.028(3) Uani 1 1 d . . .
H31 H 0.2880 0.1999 0.5792 0.033 Uiso 1 1 calc R . .
Cl2 Cl 0.0197(5) 0.2876(3) 0.61319(13) 0.0699(13) Uani 1 1 d U . .
Cl3 Cl 0.0291(4) 0.1863(3) 0.67367(12) 0.0621(12) Uani 1 1 d U . .
C32 C -0.0030(15) 0.1813(12) 0.6324(4) 0.053(4) Uani 1 1 d U . .
H32A H 0.0445 0.1329 0.6221 0.064 Uiso 1 1 calc R . .
H32B H -0.0835 0.1630 0.6297 0.064 Uiso 1 1 calc R . .
C33A C 0.349(3) 0.725(3) 0.7830(6) 0.093(11) Uani 0.50 1 d PDU A 1
H33A H 0.4091 0.7693 0.7892 0.111 Uiso 0.50 1 calc PR A 1
H33B H 0.3268 0.6895 0.8026 0.111 Uiso 0.50 1 calc PR A 1
Cl5A Cl 0.2335(12) 0.7862(10) 0.7696(4) 0.095(4) Uani 0.50 1 d PDU A 1
Cl4A Cl 0.4009(13) 0.6488(11) 0.7550(5) 0.106(4) Uani 0.50 1 d PDU A 1
C33B C 0.311(2) 0.677(3) 0.7753(9) 0.093(11) Uani 0.50 1 d PDU B 2
H33C H 0.2772 0.6137 0.7741 0.111 Uiso 0.50 1 calc PR B 2
H33D H 0.3248 0.6915 0.7983 0.111 Uiso 0.50 1 calc PR B 2
Cl5B Cl 0.2153(12) 0.7557(12) 0.7602(4) 0.102(4) Uani 0.50 1 d PDU B 2
Cl4B Cl 0.4370(12) 0.6776(12) 0.7550(5) 0.107(4) Uani 0.50 1 d PDU B 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 C1 2.037(10) . ?
Ir1 N3 2.192(9) . ?
Ir1 P1 2.262(3) . ?
Ir1 Cl1 2.509(3) . ?
Ir1 H1IR 1.6000 . ?
Ir1 H2IR 1.5992 . ?
P1 C20 1.816(12) . ?
P1 C26 1.840(12) . ?
P1 C19 1.841(11) . ?
N1 C1 1.347(14) . ?
N1 C3 1.412(15) . ?
N1 C4 1.419(15) . ?
N2 C1 1.350(14) . ?
N2 C2 1.375(15) . ?
N2 C13 1.496(14) . ?
N3 C18 1.347(15) . ?
N3 C14 1.372(15) . ?
C2 C3 1.322(18) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.392(16) . ?
C4 C9 1.398(16) . ?
C5 C6 1.398(17) . ?
C5 C10 1.503(16) . ?
C6 C7 1.380(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(18) . ?
C7 C11 1.503(18) . ?
C8 C9 1.375(18) . ?
C8 H8 0.9500 . ?
C9 C12 1.517(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.504(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.376(16) . ?
C15 C16 1.375(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.506(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.382(19) . ?
C20 C21 1.385(18) . ?
C21 C22 1.39(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.384(17) . ?
C26 C27 1.422(17) . ?
C27 C28 1.399(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.37(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.39(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(18) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Cl2 C32 1.739(18) . ?
Cl3 C32 1.755(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33A Cl4A 1.708(5) . ?
C33A Cl5A 1.711(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33B Cl5B 1.710(5) . ?
C33B Cl4B 1.711(5) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?

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
C1 Ir1 N3 89.0(4) . . ?
C1 Ir1 P1 166.5(3) . . ?
N3 Ir1 P1 82.2(3) . . ?
C1 Ir1 Cl1 89.7(3) . . ?
N3 Ir1 Cl1 94.4(2) . . ?
P1 Ir1 Cl1 101.14(10) . . ?
C1 Ir1 H1IR 95.4 . . ?
N3 Ir1 H1IR 173.9 . . ?
P1 Ir1 H1IR 92.7 . . ?
Cl1 Ir1 H1IR 89.8 . . ?
C1 Ir1 H2IR 80.6 . . ?
N3 Ir1 H2IR 89.1 . . ?
P1 Ir1 H2IR 89.0 . . ?
Cl1 Ir1 H2IR 169.6 . . ?
H1IR Ir1 H2IR 87.5 . . ?
C20 P1 C26 104.8(6) . . ?
C20 P1 C19 105.2(6) . . ?
C26 P1 C19 102.6(5) . . ?
C20 P1 Ir1 123.4(4) . . ?
C26 P1 Ir1 118.4(4) . . ?
C19 P1 Ir1 99.3(4) . . ?
C1 N1 C3 109.0(10) . . ?
C1 N1 C4 125.4(9) . . ?
C3 N1 C4 125.5(10) . . ?
C1 N2 C2 112.1(10) . . ?
C1 N2 C13 122.1(10) . . ?
C2 N2 C13 125.0(10) . . ?
C18 N3 C14 119.0(10) . . ?
C18 N3 Ir1 118.8(8) . . ?
C14 N3 Ir1 122.2(7) . . ?
N1 C1 N2 104.9(9) . . ?
N1 C1 Ir1 130.9(8) . . ?
N2 C1 Ir1 123.1(8) . . ?
C3 C2 N2 106.0(11) . . ?
C3 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
C2 C3 N1 108.0(11) . . ?
C2 C3 H3 126.0 . . ?
N1 C3 H3 126.0 . . ?
C5 C4 C9 121.9(11) . . ?
C5 C4 N1 118.6(10) . . ?
C9 C4 N1 119.5(10) . . ?
C4 C5 C6 116.9(11) . . ?
C4 C5 C10 120.2(11) . . ?
C6 C5 C10 122.9(11) . . ?
C7 C6 C5 123.0(11) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C6 C7 C8 117.8(11) . . ?
C6 C7 C11 121.7(12) . . ?
C8 C7 C11 120.5(12) . . ?
C9 C8 C7 121.6(12) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 118.7(12) . . ?
C8 C9 C12 120.9(11) . . ?
C4 C9 C12 120.4(12) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 112.7(9) . . ?
N2 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C15 119.7(11) . . ?
N3 C14 C13 119.3(10) . . ?
C15 C14 C13 120.8(11) . . ?
C16 C15 C14 120.8(12) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.0(12) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.0(12) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N3 C18 C17 122.3(11) . . ?
N3 C18 C19 116.9(10) . . ?
C17 C18 C19 120.8(11) . . ?
C18 C19 P1 111.8(8) . . ?
C18 C19 H19A 109.3 . . ?
P1 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
P1 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C25 C20 C21 118.9(12) . . ?
C25 C20 P1 116.8(10) . . ?
C21 C20 P1 124.2(10) . . ?
C20 C21 C22 119.6(15) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 121.6(15) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.0(14) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 120.3(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.5(15) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C31 C26 C27 119.9(11) . . ?
C31 C26 P1 119.2(9) . . ?
C27 C26 P1 120.9(9) . . ?
C28 C27 C26 118.1(12) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C29 C28 C27 120.8(13) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.1(13) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 119.1(13) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C30 121.0(12) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
Cl2 C32 Cl3 112.2(10) . . ?
Cl2 C32 H32A 109.2 . . ?
Cl3 C32 H32A 109.2 . . ?
Cl2 C32 H32B 109.2 . . ?
Cl3 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
Cl4A C33A Cl5A 113.1(5) . . ?
Cl4A C33A H33A 109.0 . . ?
Cl5A C33A H33A 109.0 . . ?
Cl4A C33A H33B 109.0 . . ?
Cl5A C33A H33B 109.0 . . ?
H33A C33A H33B 107.8 . . ?
Cl5B C33B Cl4B 112.8(5) . . ?
Cl5B C33B H33C 109.0 . . ?
Cl4B C33B H33C 109.0 . . ?
Cl5B C33B H33D 109.0 . . ?
Cl4B C33B H33D 109.0 . . ?
H33C C33B H33D 107.8 . . ?

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
C1 Ir1 P1 C20 -141.1(14) . . . . ?
N3 Ir1 P1 C20 -91.5(5) . . . . ?
Cl1 Ir1 P1 C20 1.6(5) . . . . ?
C1 Ir1 P1 C26 84.0(14) . . . . ?
N3 Ir1 P1 C26 133.7(5) . . . . ?
Cl1 Ir1 P1 C26 -133.3(4) . . . . ?
C1 Ir1 P1 C19 -25.9(14) . . . . ?
N3 Ir1 P1 C19 23.8(5) . . . . ?
Cl1 Ir1 P1 C19 116.8(4) . . . . ?
C1 Ir1 N3 C18 154.8(8) . . . . ?
P1 Ir1 N3 C18 -14.9(8) . . . . ?
Cl1 Ir1 N3 C18 -115.6(8) . . . . ?
C1 Ir1 N3 C14 -26.5(9) . . . . ?
P1 Ir1 N3 C14 163.8(8) . . . . ?
Cl1 Ir1 N3 C14 63.1(8) . . . . ?
C3 N1 C1 N2 0.7(12) . . . . ?
C4 N1 C1 N2 179.2(10) . . . . ?
C3 N1 C1 Ir1 168.8(8) . . . . ?
C4 N1 C1 Ir1 -12.6(17) . . . . ?
C2 N2 C1 N1 -1.1(13) . . . . ?
C13 N2 C1 N1 -171.2(10) . . . . ?
C2 N2 C1 Ir1 -170.5(8) . . . . ?
C13 N2 C1 Ir1 19.4(14) . . . . ?
N3 Ir1 C1 N1 -147.0(10) . . . . ?
P1 Ir1 C1 N1 -98.0(15) . . . . ?
Cl1 Ir1 C1 N1 118.5(10) . . . . ?
N3 Ir1 C1 N2 19.3(9) . . . . ?
P1 Ir1 C1 N2 68.4(18) . . . . ?
Cl1 Ir1 C1 N2 -75.1(9) . . . . ?
C1 N2 C2 C3 1.2(14) . . . . ?
C13 N2 C2 C3 170.9(11) . . . . ?
N2 C2 C3 N1 -0.7(14) . . . . ?
C1 N1 C3 C2 0.0(14) . . . . ?
C4 N1 C3 C2 -178.5(11) . . . . ?
C1 N1 C4 C5 -82.6(14) . . . . ?
C3 N1 C4 C5 95.8(13) . . . . ?
C1 N1 C4 C9 98.2(14) . . . . ?
C3 N1 C4 C9 -83.4(14) . . . . ?
C9 C4 C5 C6 0.6(16) . . . . ?
N1 C4 C5 C6 -178.6(10) . . . . ?
C9 C4 C5 C10 -176.6(11) . . . . ?
N1 C4 C5 C10 4.3(16) . . . . ?
C4 C5 C6 C7 -0.7(17) . . . . ?
C10 C5 C6 C7 176.3(11) . . . . ?
C5 C6 C7 C8 1.0(18) . . . . ?
C5 C6 C7 C11 -178.2(12) . . . . ?
C6 C7 C8 C9 -1.2(19) . . . . ?
C11 C7 C8 C9 178.0(13) . . . . ?
C7 C8 C9 C4 1.1(19) . . . . ?
C7 C8 C9 C12 -178.4(12) . . . . ?
C5 C4 C9 C8 -0.8(18) . . . . ?
N1 C4 C9 C8 178.4(11) . . . . ?
C5 C4 C9 C12 178.7(11) . . . . ?
N1 C4 C9 C12 -2.1(17) . . . . ?
C1 N2 C13 C14 -63.1(15) . . . . ?
C2 N2 C13 C14 128.1(12) . . . . ?
C18 N3 C14 C15 -2.7(16) . . . . ?
Ir1 N3 C14 C15 178.6(9) . . . . ?
C18 N3 C14 C13 173.7(10) . . . . ?
Ir1 N3 C14 C13 -5.0(14) . . . . ?
N2 C13 C14 N3 52.2(15) . . . . ?
N2 C13 C14 C15 -131.4(12) . . . . ?
N3 C14 C15 C16 4.9(19) . . . . ?
C13 C14 C15 C16 -171.4(12) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C14 N3 C18 C17 -1.6(17) . . . . ?
Ir1 N3 C18 C17 177.2(9) . . . . ?
C14 N3 C18 C19 176.4(10) . . . . ?
Ir1 N3 C18 C19 -4.9(13) . . . . ?
C16 C17 C18 N3 3.5(19) . . . . ?
C16 C17 C18 C19 -174.3(12) . . . . ?
N3 C18 C19 P1 28.0(13) . . . . ?
C17 C18 C19 P1 -154.0(10) . . . . ?
C20 P1 C19 C18 93.8(9) . . . . ?
C26 P1 C19 C18 -156.8(9) . . . . ?
Ir1 P1 C19 C18 -34.7(9) . . . . ?
C26 P1 C20 C25 98.9(11) . . . . ?
C19 P1 C20 C25 -153.4(10) . . . . ?
Ir1 P1 C20 C25 -41.0(12) . . . . ?
C26 P1 C20 C21 -82.3(12) . . . . ?
C19 P1 C20 C21 25.5(13) . . . . ?
Ir1 P1 C20 C21 137.9(10) . . . . ?
C25 C20 C21 C22 -1(2) . . . . ?
P1 C20 C21 C22 -179.8(11) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C21 C20 C25 C24 1(2) . . . . ?
P1 C20 C25 C24 179.8(12) . . . . ?
C23 C24 C25 C20 -2(2) . . . . ?
C20 P1 C26 C31 173.5(9) . . . . ?
C19 P1 C26 C31 63.8(10) . . . . ?
Ir1 P1 C26 C31 -44.2(11) . . . . ?
C20 P1 C26 C27 -6.6(11) . . . . ?
C19 P1 C26 C27 -116.3(10) . . . . ?
Ir1 P1 C26 C27 135.6(9) . . . . ?
C31 C26 C27 C28 1.3(18) . . . . ?
P1 C26 C27 C28 -178.6(10) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C27 C26 C31 C30 0.3(18) . . . . ?
P1 C26 C31 C30 -179.9(10) . . . . ?
C29 C30 C31 C26 -1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.417
_refine_diff_density_min         -4.932
_refine_diff_density_rms         0.224

###END


