#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315210
loop_
_publ_author_name
'Thomas S. Teets'
'Daniel A. Lutterman'
'Daniel G. Nocera'
_publ_section_title
;
 Halogen Photoreductive Elimination from Metal-Metal Bonded
 Iridium(II)-Gold(II) Heterobimetallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3035
_journal_page_last               3043
_journal_paper_doi               10.1021/ic902590u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C62 H66 Au Br2 Cl4 F12 Ir N2 P6'
_chemical_formula_weight         1943.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.181(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4460(18)
_cell_length_b                   20.891(2)
_cell_length_c                   22.145(2)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.33
_cell_volume                     7342.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            159423
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    5.239
_exptl_absorpt_correction_T_max  0.6224
_exptl_absorpt_correction_T_min  0.4205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.272
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         19773
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+44.7878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                14366
_reflns_number_total             19773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902590u_si_002_6.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7343.1(14)
_cod_database_code               4315210
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'
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 0.282171(12) 0.393692(9) 0.830499(8) 0.02030(5) Uani 1 1 d . . .
Au1 Au 0.212239(12) 0.398968(9) 0.706663(8) 0.02021(5) Uani 1 1 d . . .
Br1 Br 0.35877(4) 0.39739(3) 0.94512(2) 0.03285(13) Uani 1 1 d . . .
Br2 Br 0.15506(4) 0.40540(3) 0.58873(2) 0.03126(13) Uani 1 1 d . . .
P2 P 0.23658(8) 0.28961(6) 0.69628(6) 0.0212(3) Uani 1 1 d . . .
P1 P 0.37522(8) 0.31424(6) 0.81047(6) 0.0210(3) Uani 1 1 d . . .
P4 P 0.17998(9) 0.50877(6) 0.71358(6) 0.0236(3) Uani 1 1 d . . .
P3 P 0.17698(10) 0.46444(7) 0.84258(7) 0.0269(3) Uani 1 1 d . . .
P1S P 0.31801(11) 0.04612(8) 0.76674(9) 0.0429(4) Uani 1 1 d . . .
F1S F 0.2870(3) -0.0161(2) 0.7943(3) 0.0769(15) Uani 1 1 d . . .
F2S F 0.3628(3) 0.0031(2) 0.7255(2) 0.0736(15) Uani 1 1 d . . .
F3S F 0.4020(3) 0.0463(2) 0.8216(2) 0.0614(12) Uani 1 1 d . . .
F4S F 0.2739(3) 0.0911(2) 0.8077(2) 0.0595(12) Uani 1 1 d . . .
F5S F 0.3481(3) 0.1091(2) 0.7383(2) 0.0649(13) Uani 1 1 d . . .
F6S F 0.2353(3) 0.0478(2) 0.7096(3) 0.0862(18) Uani 1 1 d . . .
P2S P 0.23891(10) 0.73560(8) 0.84411(8) 0.0342(3) Uani 1 1 d . . .
F7S F 0.2918(3) 0.6726(2) 0.8362(2) 0.0618(12) Uani 1 1 d . . .
F8S F 0.3222(2) 0.7678(2) 0.88474(19) 0.0596(12) Uani 1 1 d . . .
F9S F 0.1563(3) 0.7003(2) 0.8029(2) 0.0609(12) Uani 1 1 d . . .
F10S F 0.1842(3) 0.79608(19) 0.8522(2) 0.0522(10) Uani 1 1 d . . .
F11S F 0.2219(3) 0.7057(2) 0.90628(19) 0.0532(11) Uani 1 1 d . . .
F12S F 0.2549(3) 0.7645(2) 0.78196(18) 0.0526(10) Uani 1 1 d . . .
C1S C 0.3464(5) 0.5086(4) 0.4451(5) 0.104(4) Uani 1 1 d DU . .
H1S1 H 0.3104 0.5472 0.4392 0.125 Uiso 0.537(6) 1 calc PR A -1
H1S2 H 0.3312 0.4845 0.4052 0.125 Uiso 0.537(6) 1 calc PR A -1
H1S3 H 0.4075 0.5183 0.4578 0.125 Uiso 0.463(6) 1 d PR A -2
H1S4 H 0.3347 0.4842 0.4054 0.125 Uiso 0.463(6) 1 d PR A -2
Cl1S Cl 0.4520(4) 0.5337(3) 0.4583(2) 0.099(2) Uani 0.537(6) 1 d PDU A -1
Cl3S Cl 0.2906(6) 0.5795(3) 0.4324(4) 0.134(4) Uani 0.463(6) 1 d PDU A -2
Cl2S Cl 0.32114(17) 0.46146(13) 0.50221(12) 0.0829(7) Uani 1 1 d DU A .
N1 N 0.1760(3) 0.2838(2) 0.8687(2) 0.0291(10) Uani 1 1 d . . .
N2 N 0.4047(3) 0.5088(2) 0.8402(2) 0.0292(10) Uani 1 1 d . . .
C1 C 0.3055(3) 0.2527(2) 0.7657(2) 0.0225(10) Uani 1 1 d . . .
H1A H 0.3394 0.2184 0.7532 0.027 Uiso 1 1 calc R . .
H1B H 0.2714 0.2333 0.7917 0.027 Uiso 1 1 calc R . .
C2 C 0.1771(4) 0.5344(3) 0.7923(2) 0.0279(12) Uani 1 1 d . . .
H2A H 0.2268 0.5614 0.8108 0.033 Uiso 1 1 calc R . .
H2B H 0.1258 0.5602 0.7896 0.033 Uiso 1 1 calc R . .
C3 C 0.2131(3) 0.3230(2) 0.8508(2) 0.0254(11) Uani 1 1 d . . .
C4 C 0.3584(3) 0.4674(2) 0.8296(2) 0.0234(10) Uani 1 1 d . . .
C11 C 0.1402(3) 0.2431(3) 0.6809(3) 0.0274(11) Uani 1 1 d . . .
C12 C 0.1423(4) 0.1801(3) 0.7007(3) 0.0360(14) Uani 1 1 d . . .
H12 H 0.1934 0.1626 0.7256 0.043 Uiso 1 1 calc R . .
C13 C 0.0703(4) 0.1423(3) 0.6843(3) 0.0429(16) Uani 1 1 d . . .
H13 H 0.0720 0.0993 0.6984 0.051 Uiso 1 1 calc R . .
C14 C -0.0040(4) 0.1678(4) 0.6475(4) 0.0518(19) Uani 1 1 d . . .
H14 H -0.0528 0.1417 0.6351 0.062 Uiso 1 1 calc R . .
C15 C -0.0073(4) 0.2308(4) 0.6287(4) 0.0517(19) Uani 1 1 d . . .
H15 H -0.0590 0.2482 0.6046 0.062 Uiso 1 1 calc R . .
C16 C 0.0648(4) 0.2693(3) 0.6448(3) 0.0396(15) Uani 1 1 d . . .
H16 H 0.0625 0.3126 0.6313 0.047 Uiso 1 1 calc R . .
C21 C 0.2875(3) 0.2712(2) 0.6351(2) 0.0227(10) Uani 1 1 d . . .
C22 C 0.2860(4) 0.2073(3) 0.6147(2) 0.0272(11) Uani 1 1 d . . .
H22 H 0.2551 0.1760 0.6305 0.033 Uiso 1 1 calc R . .
C23 C 0.3297(4) 0.1904(3) 0.5714(3) 0.0333(13) Uani 1 1 d . . .
H23 H 0.3278 0.1475 0.5567 0.040 Uiso 1 1 calc R . .
C24 C 0.3762(4) 0.2361(3) 0.5496(3) 0.0334(13) Uani 1 1 d . . .
H24 H 0.4067 0.2242 0.5204 0.040 Uiso 1 1 calc R . .
C25 C 0.3784(4) 0.2985(3) 0.5697(3) 0.0316(12) Uani 1 1 d . . .
H25 H 0.4106 0.3295 0.5547 0.038 Uiso 1 1 calc R . .
C26 C 0.3337(3) 0.3162(3) 0.6120(2) 0.0280(11) Uani 1 1 d . . .
H26 H 0.3347 0.3594 0.6254 0.034 Uiso 1 1 calc R . .
C31 C 0.4418(3) 0.2710(2) 0.8767(2) 0.0248(11) Uani 1 1 d . . .
C32 C 0.4241(3) 0.2083(3) 0.8909(2) 0.0261(11) Uani 1 1 d . . .
H32 H 0.3757 0.1869 0.8663 0.031 Uiso 1 1 calc R . .
C33 C 0.4780(4) 0.1773(3) 0.9417(3) 0.0324(13) Uani 1 1 d . . .
H33 H 0.4664 0.1345 0.9512 0.039 Uiso 1 1 calc R . .
C34 C 0.5475(4) 0.2080(3) 0.9780(3) 0.0353(14) Uani 1 1 d . . .
H34 H 0.5833 0.1865 1.0127 0.042 Uiso 1 1 calc R . .
C35 C 0.5656(4) 0.2701(3) 0.9642(3) 0.0405(15) Uani 1 1 d . . .
H35 H 0.6139 0.2911 0.9894 0.049 Uiso 1 1 calc R . .
C36 C 0.5128(4) 0.3021(3) 0.9133(3) 0.0349(13) Uani 1 1 d . . .
H36 H 0.5253 0.3447 0.9036 0.042 Uiso 1 1 calc R . .
C41 C 0.4466(3) 0.3317(3) 0.7626(2) 0.0251(11) Uani 1 1 d . . .
C42 C 0.4934(4) 0.2804(3) 0.7476(3) 0.0330(13) Uani 1 1 d . . .
H42 H 0.4881 0.2388 0.7635 0.040 Uiso 1 1 calc R . .
C43 C 0.5473(4) 0.2908(3) 0.7098(3) 0.0404(15) Uani 1 1 d . . .
H43 H 0.5783 0.2561 0.6994 0.049 Uiso 1 1 calc R . .
C44 C 0.5563(4) 0.3517(3) 0.6868(3) 0.0396(15) Uani 1 1 d . . .
H44 H 0.5939 0.3587 0.6614 0.047 Uiso 1 1 calc R . .
C45 C 0.5104(4) 0.4018(3) 0.7013(3) 0.0326(12) Uani 1 1 d . . .
H45 H 0.5164 0.4434 0.6856 0.039 Uiso 1 1 calc R . .
C46 C 0.4550(3) 0.3922(3) 0.7385(2) 0.0271(11) Uani 1 1 d . . .
H46 H 0.4230 0.4271 0.7476 0.033 Uiso 1 1 calc R . .
C51 C 0.2560(4) 0.5594(3) 0.6911(2) 0.0279(12) Uani 1 1 d . . .
C52 C 0.2526(4) 0.6254(3) 0.6989(3) 0.0351(13) Uani 1 1 d . . .
H52 H 0.2110 0.6434 0.7165 0.042 Uiso 1 1 calc R . .
C53 C 0.3099(5) 0.6647(3) 0.6808(3) 0.0414(16) Uani 1 1 d . . .
H53 H 0.3077 0.7097 0.6867 0.050 Uiso 1 1 calc R . .
C54 C 0.3703(5) 0.6394(3) 0.6545(3) 0.0439(16) Uani 1 1 d . . .
H54 H 0.4092 0.6668 0.6421 0.053 Uiso 1 1 calc R . .
C55 C 0.3737(4) 0.5741(3) 0.6462(3) 0.0398(15) Uani 1 1 d . . .
H55 H 0.4152 0.5567 0.6281 0.048 Uiso 1 1 calc R . .
C56 C 0.3173(4) 0.5336(3) 0.6641(3) 0.0329(13) Uani 1 1 d . . .
H56 H 0.3200 0.4887 0.6582 0.039 Uiso 1 1 calc R . .
C61 C 0.0786(4) 0.5291(3) 0.6619(3) 0.0307(13) Uani 1 1 d . . .
C62 C 0.0042(4) 0.5163(3) 0.6791(3) 0.0433(16) Uani 1 1 d . . .
H62 H 0.0066 0.5032 0.7205 0.052 Uiso 1 1 calc R . .
C63 C -0.0737(4) 0.5230(3) 0.6351(4) 0.054(2) Uani 1 1 d . . .
H63 H -0.1244 0.5146 0.6466 0.065 Uiso 1 1 calc R . .
C64 C -0.0764(5) 0.5418(3) 0.5754(4) 0.056(2) Uani 1 1 d . . .
H64 H -0.1291 0.5444 0.5450 0.067 Uiso 1 1 calc R . .
C65 C -0.0038(5) 0.5570(3) 0.5589(3) 0.0459(18) Uani 1 1 d . . .
H65 H -0.0072 0.5722 0.5178 0.055 Uiso 1 1 calc R . .
C66 C 0.0744(4) 0.5505(3) 0.6014(3) 0.0353(14) Uani 1 1 d . . .
H66 H 0.1244 0.5605 0.5896 0.042 Uiso 1 1 calc R . .
C71 C 0.0692(4) 0.4350(3) 0.8188(3) 0.0345(13) Uani 1 1 d . . .
C72 C 0.0066(5) 0.4669(3) 0.8396(4) 0.0478(17) Uani 1 1 d . . .
H72 H 0.0213 0.5004 0.8695 0.057 Uiso 1 1 calc R . .
C73 C -0.0771(5) 0.4493(4) 0.8162(5) 0.066(3) Uani 1 1 d . . .
H73 H -0.1191 0.4713 0.8303 0.079 Uiso 1 1 calc R . .
C74 C -0.1009(5) 0.4011(4) 0.7733(5) 0.062(2) Uani 1 1 d . . .
H74 H -0.1587 0.3903 0.7577 0.074 Uiso 1 1 calc R . .
C75 C -0.0398(4) 0.3683(3) 0.7529(4) 0.0483(18) Uani 1 1 d . . .
H75 H -0.0554 0.3343 0.7236 0.058 Uiso 1 1 calc R . .
C76 C 0.0442(4) 0.3852(3) 0.7756(3) 0.0358(13) Uani 1 1 d . . .
H76 H 0.0858 0.3624 0.7615 0.043 Uiso 1 1 calc R . .
C81 C 0.1878(4) 0.4950(3) 0.9209(3) 0.0359(14) Uani 1 1 d . . .
C82 C 0.2155(5) 0.5566(3) 0.9383(3) 0.0430(16) Uani 1 1 d . . .
H82 H 0.2261 0.5855 0.9082 0.052 Uiso 1 1 calc R . .
C83 C 0.2277(6) 0.5758(4) 1.0003(3) 0.063(2) Uani 1 1 d . . .
H83 H 0.2459 0.6182 1.0123 0.075 Uiso 1 1 calc R . .
C84 C 0.2136(7) 0.5336(4) 1.0442(4) 0.074(3) Uani 1 1 d . . .
H84 H 0.2225 0.5471 1.0864 0.089 Uiso 1 1 calc R . .
C85 C 0.1867(6) 0.4723(4) 1.0278(4) 0.066(3) Uani 1 1 d . . .
H85 H 0.1769 0.4435 1.0583 0.079 Uiso 1 1 calc R . .
C86 C 0.1741(5) 0.4528(3) 0.9661(3) 0.0519(19) Uani 1 1 d . . .
H86 H 0.1560 0.4104 0.9545 0.062 Uiso 1 1 calc R . .
C101 C 0.1320(4) 0.2348(3) 0.8963(3) 0.0374(14) Uani 1 1 d . . .
C102 C 0.1061(7) 0.2660(5) 0.9495(5) 0.095(4) Uani 1 1 d . . .
H10A H 0.1559 0.2838 0.9792 0.142 Uiso 1 1 calc R . .
H10B H 0.0797 0.2341 0.9707 0.142 Uiso 1 1 calc R . .
H10C H 0.0658 0.3004 0.9332 0.142 Uiso 1 1 calc R . .
C103 C 0.0575(4) 0.2114(4) 0.8461(3) 0.0520(19) Uani 1 1 d . . .
H10D H 0.0191 0.2472 0.8308 0.078 Uiso 1 1 calc R . .
H10E H 0.0278 0.1782 0.8634 0.078 Uiso 1 1 calc R . .
H10F H 0.0769 0.1935 0.8115 0.078 Uiso 1 1 calc R . .
C104 C 0.1966(5) 0.1824(4) 0.9210(5) 0.076(3) Uani 1 1 d . . .
H10G H 0.2103 0.1605 0.8857 0.114 Uiso 1 1 calc R . .
H10H H 0.1733 0.1514 0.9452 0.114 Uiso 1 1 calc R . .
H10I H 0.2479 0.2014 0.9478 0.114 Uiso 1 1 calc R . .
C111 C 0.4737(4) 0.5541(3) 0.8679(3) 0.0298(12) Uani 1 1 d . . .
C112 C 0.4487(4) 0.5877(3) 0.9218(3) 0.0440(16) Uani 1 1 d . . .
H11A H 0.3964 0.6117 0.9053 0.066 Uiso 1 1 calc R . .
H11B H 0.4936 0.6172 0.9426 0.066 Uiso 1 1 calc R . .
H11C H 0.4401 0.5557 0.9519 0.066 Uiso 1 1 calc R . .
C113 C 0.5523(4) 0.5132(3) 0.8917(3) 0.0423(16) Uani 1 1 d . . .
H11D H 0.5435 0.4833 0.9234 0.063 Uiso 1 1 calc R . .
H11E H 0.6005 0.5409 0.9102 0.063 Uiso 1 1 calc R . .
H11F H 0.5636 0.4892 0.8568 0.063 Uiso 1 1 calc R . .
C114 C 0.4807(4) 0.6015(3) 0.8174(3) 0.0359(13) Uani 1 1 d . . .
H11G H 0.4969 0.5788 0.7837 0.054 Uiso 1 1 calc R . .
H11H H 0.5236 0.6337 0.8354 0.054 Uiso 1 1 calc R . .
H11I H 0.4263 0.6226 0.8007 0.054 Uiso 1 1 calc R . .
C2S C 0.7979(11) 0.3225(9) 0.8682(8) 0.077(4) Uani 0.325(5) 1 d PDU B 1
H2S1 H 0.8165 0.3013 0.8341 0.093 Uiso 0.325(5) 1 calc PR B 1
H2S2 H 0.8403 0.3550 0.8879 0.093 Uiso 0.325(5) 1 calc PR B 1
Cl4S Cl 0.6995(12) 0.3580(9) 0.8390(9) 0.324(18) Uani 0.325(5) 1 d PDU B 1
Cl5S Cl 0.7855(12) 0.2668(7) 0.9231(7) 0.177(7) Uani 0.325(5) 1 d PDU B 1
C3S C 0.8023(8) 0.1743(5) 0.9951(5) 0.077(4) Uani 0.675(5) 1 d PD B 2
H3S1 H 0.7561 0.1527 0.9641 0.093 Uiso 0.675(5) 1 calc PR B 2
H3S2 H 0.7771 0.1978 1.0246 0.093 Uiso 0.675(5) 1 calc PR B 2
Cl6S Cl 0.8717(6) 0.1170(4) 1.0362(3) 0.221(5) Uani 0.675(5) 1 d PD B 2
Cl7S Cl 0.8506(5) 0.2279(4) 0.9572(3) 0.173(3) Uani 0.675(5) 1 d PDU B 2
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'
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'
Br Br -0.2901 2.4595 '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'
Au Au -2.0133 8.8022 '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'
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
C3 Ir1 C4 167.9(2) . . ?
C3 Ir1 P3 87.75(15) . . ?
C4 Ir1 P3 89.91(16) . . ?
C3 Ir1 P1 87.51(15) . . ?
C4 Ir1 P1 95.80(16) . . ?
P3 Ir1 P1 172.94(5) . . ?
C3 Ir1 Br1 87.69(15) . . ?
C4 Ir1 Br1 80.57(13) . . ?
P3 Ir1 Br1 93.15(4) . . ?
P1 Ir1 Br1 91.88(3) . . ?
C3 Ir1 Au1 98.29(15) . . ?
C4 Ir1 Au1 93.48(13) . . ?
P3 Ir1 Au1 87.66(3) . . ?
P1 Ir1 Au1 87.86(3) . . ?
Br1 Ir1 Au1 173.993(17) . . ?
P2 Au1 P4 176.83(5) . . ?
P2 Au1 Br2 88.71(3) . . ?
P4 Au1 Br2 89.22(3) . . ?
P2 Au1 Ir1 91.25(3) . . ?
P4 Au1 Ir1 90.97(3) . . ?
Br2 Au1 Ir1 176.478(17) . . ?
C21 P2 C11 107.4(2) . . ?
C21 P2 C1 103.5(2) . . ?
C11 P2 C1 104.5(2) . . ?
C21 P2 Au1 113.92(18) . . ?
C11 P2 Au1 112.16(18) . . ?
C1 P2 Au1 114.49(17) . . ?
C41 P1 C31 103.0(2) . . ?
C41 P1 C1 103.5(2) . . ?
C31 P1 C1 104.3(2) . . ?
C41 P1 Ir1 121.03(18) . . ?
C31 P1 Ir1 118.47(18) . . ?
C1 P1 Ir1 104.44(17) . . ?
C51 P4 C61 106.2(3) . . ?
C51 P4 C2 106.5(3) . . ?
C61 P4 C2 106.5(3) . . ?
C51 P4 Au1 111.5(2) . . ?
C61 P4 Au1 111.79(18) . . ?
C2 P4 Au1 113.91(17) . . ?
C81 P3 C71 103.9(3) . . ?
C81 P3 C2 106.5(3) . . ?
C71 P3 C2 104.4(3) . . ?
C81 P3 Ir1 116.2(2) . . ?
C71 P3 Ir1 116.5(2) . . ?
C2 P3 Ir1 108.34(19) . . ?
F1S P1S F3S 90.6(3) . . ?
F1S P1S F5S 179.3(3) . . ?
F3S P1S F5S 90.1(3) . . ?
F1S P1S F2S 90.1(3) . . ?
F3S P1S F2S 90.0(3) . . ?
F5S P1S F2S 90.1(3) . . ?
F1S P1S F6S 91.7(3) . . ?
F3S P1S F6S 177.5(3) . . ?
F5S P1S F6S 87.6(3) . . ?
F2S P1S F6S 89.1(3) . . ?
F1S P1S F4S 91.3(3) . . ?
F3S P1S F4S 89.9(3) . . ?
F5S P1S F4S 88.4(2) . . ?
F2S P1S F4S 178.5(3) . . ?
F6S P1S F4S 91.0(3) . . ?
F8S P2S F12S 90.9(2) . . ?
F8S P2S F10S 91.7(2) . . ?
F12S P2S F10S 91.3(2) . . ?
F8S P2S F11S 89.9(2) . . ?
F12S P2S F11S 179.2(3) . . ?
F10S P2S F11S 89.0(2) . . ?
F8S P2S F9S 177.8(3) . . ?
F12S P2S F9S 89.4(2) . . ?
F10S P2S F9S 90.5(2) . . ?
F11S P2S F9S 89.9(3) . . ?
F8S P2S F7S 89.8(3) . . ?
F12S P2S F7S 89.9(2) . . ?
F10S P2S F7S 178.0(3) . . ?
F11S P2S F7S 89.8(2) . . ?
F9S P2S F7S 88.0(3) . . ?
Cl3S C1S Cl2S 112.7(6) . . ?
Cl3S C1S Cl1S 103.3(6) . . ?
Cl2S C1S Cl1S 117.4(6) . . ?
C3 N1 C101 175.7(6) . . ?
C4 N2 C111 166.3(5) . . ?
P2 C1 P1 108.8(3) . . ?
P3 C2 P4 110.4(3) . . ?
N1 C3 Ir1 173.2(5) . . ?
N2 C4 Ir1 168.0(4) . . ?
C12 C11 C16 119.8(5) . . ?
C12 C11 P2 120.1(4) . . ?
C16 C11 P2 119.9(4) . . ?
C11 C12 C13 120.6(6) . . ?
C14 C13 C12 119.6(6) . . ?
C15 C14 C13 120.2(6) . . ?
C14 C15 C16 120.6(6) . . ?
C11 C16 C15 119.1(6) . . ?
C26 C21 C22 119.3(5) . . ?
C26 C21 P2 122.5(4) . . ?
C22 C21 P2 118.0(4) . . ?
C23 C22 C21 119.7(5) . . ?
C24 C23 C22 119.9(5) . . ?
C25 C24 C23 120.7(6) . . ?
C24 C25 C26 119.9(6) . . ?
C25 C26 C21 120.6(5) . . ?
C36 C31 C32 119.9(5) . . ?
C36 C31 P1 118.1(4) . . ?
C32 C31 P1 122.0(4) . . ?
C33 C32 C31 119.4(5) . . ?
C34 C33 C32 120.8(6) . . ?
C33 C34 C35 120.2(5) . . ?
C34 C35 C36 120.1(6) . . ?
C31 C36 C35 119.6(6) . . ?
C46 C41 C42 119.1(5) . . ?
C46 C41 P1 123.4(4) . . ?
C42 C41 P1 117.5(4) . . ?
C43 C42 C41 119.8(6) . . ?
C42 C43 C44 120.7(6) . . ?
C45 C44 C43 119.5(6) . . ?
C44 C45 C46 120.8(6) . . ?
C41 C46 C45 120.1(5) . . ?
C52 C51 C56 119.4(6) . . ?
C52 C51 P4 119.5(5) . . ?
C56 C51 P4 121.1(4) . . ?
C53 C52 C51 119.9(6) . . ?
C54 C53 C52 120.8(6) . . ?
C55 C54 C53 119.6(6) . . ?
C54 C55 C56 120.8(6) . . ?
C55 C56 C51 119.6(6) . . ?
C66 C61 C62 119.6(5) . . ?
C66 C61 P4 119.2(5) . . ?
C62 C61 P4 120.7(4) . . ?
C63 C62 C61 120.0(7) . . ?
C64 C63 C62 119.5(7) . . ?
C63 C64 C65 120.9(6) . . ?
C64 C65 C66 120.8(7) . . ?
C65 C66 C61 119.1(7) . . ?
C72 C71 C76 117.9(6) . . ?
C72 C71 P3 119.3(5) . . ?
C76 C71 P3 122.6(5) . . ?
C73 C72 C71 119.6(7) . . ?
C74 C73 C72 122.1(7) . . ?
C73 C74 C75 119.3(7) . . ?
C76 C75 C74 119.7(7) . . ?
C75 C76 C71 121.5(6) . . ?
C82 C81 C86 119.3(6) . . ?
C82 C81 P3 122.4(5) . . ?
C86 C81 P3 118.1(5) . . ?
C81 C82 C83 119.5(7) . . ?
C84 C83 C82 120.3(8) . . ?
C85 C84 C83 120.9(7) . . ?
C84 C85 C86 119.2(7) . . ?
C85 C86 C81 120.7(7) . . ?
N1 C101 C102 107.2(6) . . ?
N1 C101 C103 108.2(5) . . ?
C102 C101 C103 112.2(7) . . ?
N1 C101 C104 105.9(5) . . ?
C102 C101 C104 110.3(8) . . ?
C103 C101 C104 112.8(6) . . ?
N2 C111 C114 108.0(4) . . ?
N2 C111 C113 105.9(4) . . ?
C114 C111 C113 113.5(5) . . ?
N2 C111 C112 106.5(5) . . ?
C114 C111 C112 111.2(5) . . ?
C113 C111 C112 111.4(5) . . ?
Cl5S C2S Cl4S 106.1(10) . . ?
Cl7S C3S Cl6S 112.4(8) . . ?
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 C3 1.985(6) . ?
Ir1 C4 1.989(5) . ?
Ir1 P3 2.3433(15) . ?
Ir1 P1 2.3768(14) . ?
Ir1 Br1 2.5222(6) . ?
Ir1 Au1 2.6840(4) . ?
Au1 P2 2.3412(13) . ?
Au1 P4 2.3684(14) . ?
Au1 Br2 2.5371(6) . ?
P2 C21 1.810(5) . ?
P2 C11 1.814(5) . ?
P2 C1 1.825(5) . ?
P1 C41 1.814(6) . ?
P1 C31 1.823(5) . ?
P1 C1 1.832(5) . ?
P4 C51 1.805(6) . ?
P4 C61 1.808(5) . ?
P4 C2 1.837(5) . ?
P3 C81 1.813(6) . ?
P3 C71 1.818(6) . ?
P3 C2 1.837(5) . ?
P1S F1S 1.577(5) . ?
P1S F3S 1.583(4) . ?
P1S F5S 1.592(5) . ?
P1S F2S 1.592(5) . ?
P1S F6S 1.596(5) . ?
P1S F4S 1.605(5) . ?
P2S F8S 1.580(4) . ?
P2S F12S 1.587(4) . ?
P2S F10S 1.588(4) . ?
P2S F11S 1.602(4) . ?
P2S F9S 1.604(4) . ?
P2S F7S 1.612(4) . ?
C1S Cl3S 1.727(7) . ?
C1S Cl2S 1.738(6) . ?
C1S Cl1S 1.763(7) . ?
N1 C3 1.151(7) . ?
N1 C101 1.476(7) . ?
N2 C4 1.135(7) . ?
N2 C111 1.482(7) . ?
C11 C12 1.384(8) . ?
C11 C16 1.399(8) . ?
C12 C13 1.391(8) . ?
C13 C14 1.386(10) . ?
C14 C15 1.377(10) . ?
C15 C16 1.399(9) . ?
C21 C26 1.388(8) . ?
C21 C22 1.406(7) . ?
C22 C23 1.388(8) . ?
C23 C24 1.386(9) . ?
C24 C25 1.377(8) . ?
C25 C26 1.383(8) . ?
C31 C36 1.395(7) . ?
C31 C32 1.396(7) . ?
C32 C33 1.394(7) . ?
C33 C34 1.373(8) . ?
C34 C35 1.381(9) . ?
C35 C36 1.400(8) . ?
C41 C46 1.392(7) . ?
C41 C42 1.409(8) . ?
C42 C43 1.387(9) . ?
C43 C44 1.392(9) . ?
C44 C45 1.376(9) . ?
C45 C46 1.394(8) . ?
C51 C52 1.391(8) . ?
C51 C56 1.407(8) . ?
C52 C53 1.388(9) . ?
C53 C54 1.382(10) . ?
C54 C55 1.379(9) . ?
C55 C56 1.389(9) . ?
C61 C66 1.396(8) . ?
C61 C62 1.398(9) . ?
C62 C63 1.398(9) . ?
C63 C64 1.369(11) . ?
C64 C65 1.374(11) . ?
C65 C66 1.388(8) . ?
C71 C72 1.402(9) . ?
C71 C76 1.402(9) . ?
C72 C73 1.387(11) . ?
C73 C74 1.368(12) . ?
C74 C75 1.387(11) . ?
C75 C76 1.386(8) . ?
C81 C82 1.385(9) . ?
C81 C86 1.396(8) . ?
C82 C83 1.394(9) . ?
C83 C84 1.377(11) . ?
C84 C85 1.372(12) . ?
C85 C86 1.388(10) . ?
C101 C102 1.500(11) . ?
C101 C103 1.505(9) . ?
C101 C104 1.525(10) . ?
C111 C114 1.520(8) . ?
C111 C113 1.524(8) . ?
C111 C112 1.530(8) . ?
C2S Cl5S 1.732(9) . ?
C2S Cl4S 1.743(9) . ?
C3S Cl7S 1.715(8) . ?
C3S Cl6S 1.738(8) . ?
