#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/78/4067806.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_4067806
loop_
_publ_author_name
'Yoshii, Akiko'
'Takenaka, Hiroe'
'Nagata, Hiroko'
'Noda, Sayo'
'Nakamae, Kanako'
'Kure, Bunsho'
'Nakajima, Takayuki'
'Tanase, Tomoaki'
_publ_section_title
;
 Heterotrinuclear Complexes with Palladium, Rhodium, and Iridium Ions
 Assembled by Conformational Switching of a Tetraphosphine Ligand around a
 Palladium Center
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              133
_journal_paper_doi               10.1021/om2006744
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C52 H57 Cl9 F6 Ir P5 Pd '
_chemical_formula_sum            'C52 H57 Cl9 F6 Ir P5 Pd'
_chemical_formula_weight         1568.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.825(4)
_cell_angle_beta                 75.642(5)
_cell_angle_gamma                79.221(4)
_cell_formula_units_Z            2
_cell_length_a                   12.380(2)
_cell_length_b                   14.534(3)
_cell_length_c                   17.841(3)
_cell_measurement_reflns_used    7366
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3033.4(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Mercury 2.4'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26470
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.075
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     668
_refine_ls_number_reflns         13317
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0279P)²+5.4593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                12490
_reflns_number_total             13317
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om2006744_si_002.cif
_cod_data_source_block           '_complex23b'
_cod_original_formula_sum        'C52 H57 Cl9 F6 Ir P5 Pd '
_cod_database_code               4067806
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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
Ir(1) Ir 0.698880(8) 0.855410(6) 0.320480(5) 0.01455(4) Uani 1.00 1 d .
Pd(1) Pd 0.478630(16) 0.622330(12) 0.157350(10) 0.01478(4) Uani 1.00 1 d .
Cl(1) Cl 0.51433(6) 0.47313(4) 0.11383(4) 0.02193(12) Uani 1.00 1 d .
Cl(2) Cl 0.66385(6) 0.96425(4) 0.20875(4) 0.02298(13) Uani 1.00 1 d .
Cl(3) Cl 0.88357(6) 0.79874(5) 0.24645(4) 0.02586(14) Uani 1.00 1 d .
Cl(4) Cl 0.55176(10) 1.29982(6) 0.29276(6) 0.0512(2) Uani 1.00 1 d .
Cl(5) Cl 0.44010(11) 1.17860(8) 0.23262(9) 0.0679(3) Uani 1.00 1 d .
Cl(6) Cl 0.85462(13) 0.97069(13) 0.72771(7) 0.0810(4) Uani 1.00 1 d .
Cl(7) Cl 0.79115(11) 0.87576(10) 0.61783(9) 0.0705(3) Uani 1.00 1 d .
Cl(8) Cl 0.93375(8) 0.98690(7) 0.91495(7) 0.0503(2) Uani 1.00 1 d .
Cl(9) Cl 1.11200(10) 0.87210(8) 0.81469(7) 0.0587(2) Uani 1.00 1 d .
P(1) P 0.66672(5) 0.64409(4) 0.12452(4) 0.01537(12) Uani 1.00 1 d .
P(2) P 0.62143(5) 0.75598(4) 0.26963(4) 0.01476(12) Uani 1.00 1 d .
P(3) P 0.41484(5) 0.76584(4) 0.19527(4) 0.01535(12) Uani 1.00 1 d .
P(4) P 0.28339(6) 0.63936(5) 0.19339(4) 0.01738(12) Uani 1.00 1 d .
P(5) P 0.17935(7) 0.76638(6) 0.48061(5) 0.03088(16) Uani 1.00 1 d .
F(1) F 0.1055(2) 0.7631(2) 0.42055(18) 0.0803(9) Uani 1.00 1 d .
F(2) F 0.1117(3) 0.7026(3) 0.5453(2) 0.1108(13) Uani 1.00 1 d .
F(3) F 0.1036(3) 0.8586(2) 0.5079(2) 0.0986(12) Uani 1.00 1 d .
F(4) F 0.2581(3) 0.7672(3) 0.5374(2) 0.1006(12) Uani 1.00 1 d .
F(5) F 0.2529(3) 0.8278(2) 0.41040(19) 0.0952(11) Uani 1.00 1 d .
F(6) F 0.2627(3) 0.6772(2) 0.4470(2) 0.0982(12) Uani 1.00 1 d .
C(1) C 0.6929(2) 0.74126(18) 0.16763(14) 0.0179(4) Uani 1.00 1 d .
C(2) C 0.4757(2) 0.80641(18) 0.26501(15) 0.0189(4) Uani 1.00 1 d .
C(3) C 0.2698(2) 0.74597(19) 0.24122(16) 0.0202(5) Uani 1.00 1 d .
C(4) C 0.6189(2) 0.82279(19) 0.44238(14) 0.0207(5) Uani 1.00 1 d .
C(5) C 0.5763(2) 0.91793(19) 0.41404(15) 0.0198(5) Uani 1.00 1 d .
C(6) C 0.6699(2) 0.97101(19) 0.39524(15) 0.0210(5) Uani 1.00 1 d .
C(7) C 0.7688(2) 0.9090(2) 0.40610(15) 0.0227(5) Uani 1.00 1 d .
C(8) C 0.7389(2) 0.81524(19) 0.43363(15) 0.0219(5) Uani 1.00 1 d .
C(9) C 0.5488(2) 0.7476(2) 0.48038(17) 0.0287(6) Uani 1.00 1 d .
C(10) C 0.4569(2) 0.9599(2) 0.41353(18) 0.0287(6) Uani 1.00 1 d .
C(11) C 0.6614(2) 1.0742(2) 0.36808(18) 0.0293(6) Uani 1.00 1 d .
C(12) C 0.8838(2) 0.9349(2) 0.3929(2) 0.0339(6) Uani 1.00 1 d .
C(13) C 0.8180(3) 0.7311(2) 0.45714(19) 0.0327(6) Uani 1.00 1 d .
C(14) C 0.2120(2) 0.5531(2) 0.26212(17) 0.0256(5) Uani 1.00 1 d .
C(15) C 0.2736(3) 0.4673(2) 0.28497(19) 0.0336(6) Uani 1.00 1 d .
C(16) C 0.2182(3) 0.3997(2) 0.3359(2) 0.0466(9) Uani 1.00 1 d .
C(17) C 0.1041(3) 0.4176(3) 0.3649(2) 0.0636(13) Uani 1.00 1 d .
C(18) C 0.0443(4) 0.5039(3) 0.3445(2) 0.0706(15) Uani 1.00 1 d .
C(19) C 0.0982(3) 0.5712(3) 0.2920(2) 0.0608(13) Uani 1.00 1 d .
C(20) C 0.2145(2) 0.67004(18) 0.11285(15) 0.0192(4) Uani 1.00 1 d .
C(21) C 0.2540(2) 0.6171(2) 0.05012(19) 0.0315(6) Uani 1.00 1 d .
C(22) C 0.2008(3) 0.6358(2) -0.0114(2) 0.0411(8) Uani 1.00 1 d .
C(23) C 0.1091(2) 0.7061(2) -0.01090(19) 0.0348(7) Uani 1.00 1 d .
C(24) C 0.0711(2) 0.7602(2) 0.0505(2) 0.0327(6) Uani 1.00 1 d .
C(25) C 0.1242(2) 0.7426(2) 0.11213(17) 0.0259(5) Uani 1.00 1 d .
C(26) C 0.4047(2) 0.85819(19) 0.11562(15) 0.0202(5) Uani 1.00 1 d .
C(27) C 0.4076(2) 0.8340(2) 0.04237(16) 0.0270(5) Uani 1.00 1 d .
C(28) C 0.3822(3) 0.9042(2) -0.01622(19) 0.0362(7) Uani 1.00 1 d .
C(29) C 0.3568(2) 0.9977(2) -0.0022(2) 0.0369(7) Uani 1.00 1 d .
C(30) C 0.3572(2) 1.0220(2) 0.0687(2) 0.0356(7) Uani 1.00 1 d .
C(31) C 0.3810(2) 0.9529(2) 0.12853(18) 0.0276(6) Uani 1.00 1 d .
C(32) C 0.6159(2) 0.63907(18) 0.32215(14) 0.0182(4) Uani 1.00 1 d .
C(33) C 0.7151(2) 0.59031(19) 0.34233(16) 0.0228(5) Uani 1.00 1 d .
C(34) C 0.7146(2) 0.5024(2) 0.38622(18) 0.0297(6) Uani 1.00 1 d .
C(35) C 0.6165(3) 0.4625(2) 0.41043(18) 0.0324(6) Uani 1.00 1 d .
C(36) C 0.5181(2) 0.5104(2) 0.39048(17) 0.0302(6) Uani 1.00 1 d .
C(37) C 0.5173(2) 0.5983(2) 0.34678(16) 0.0236(5) Uani 1.00 1 d .
C(38) C 0.7708(2) 0.54536(19) 0.14935(16) 0.0213(5) Uani 1.00 1 d .
C(39) C 0.8856(2) 0.5488(2) 0.1196(2) 0.0418(8) Uani 1.00 1 d .
C(40) C 0.9647(3) 0.4745(3) 0.1407(3) 0.0575(11) Uani 1.00 1 d .
C(41) C 0.9305(3) 0.3983(2) 0.1918(2) 0.0454(8) Uani 1.00 1 d .
C(42) C 0.8169(2) 0.3941(2) 0.22140(19) 0.0327(6) Uani 1.00 1 d .
C(43) C 0.7368(2) 0.46770(19) 0.19960(16) 0.0244(5) Uani 1.00 1 d .
C(44) C 0.7130(2) 0.67738(18) 0.02040(15) 0.0182(4) Uani 1.00 1 d .
C(45) C 0.7921(2) 0.7389(2) -0.01078(16) 0.0228(5) Uani 1.00 1 d .
C(46) C 0.8273(2) 0.7595(2) -0.09082(17) 0.0258(5) Uani 1.00 1 d .
C(47) C 0.7842(2) 0.7194(2) -0.14067(16) 0.0254(5) Uani 1.00 1 d .
C(48) C 0.7065(2) 0.6584(2) -0.11034(16) 0.0275(6) Uani 1.00 1 d .
C(49) C 0.6705(2) 0.63737(19) -0.03011(16) 0.0224(5) Uani 1.00 1 d .
C(51) C 0.5574(3) 1.2378(2) 0.2137(2) 0.0484(9) Uani 1.00 1 d .
C(52) C 0.8840(3) 0.9455(3) 0.6313(2) 0.0492(9) Uani 1.00 1 d .
C(53) C 1.0781(3) 0.9688(3) 0.8694(3) 0.0603(12) Uani 1.00 1 d .
H(1) H 0.2123 0.7977 0.2258 0.024 Uiso 1.00 1 c R
H(2) H 0.2561 0.7329 0.2987 0.024 Uiso 1.00 1 c R
H(3) H 0.4272 0.7937 0.3175 0.023 Uiso 1.00 1 c R
H(4) H 0.4717 0.8757 0.2531 0.023 Uiso 1.00 1 c R
H(5) H 0.6718 0.8006 0.1351 0.021 Uiso 1.00 1 c R
H(6) H 0.7752 0.7340 0.1636 0.021 Uiso 1.00 1 c R
H(7) H 0.4692 0.7720 0.4811 0.034 Uiso 1.00 1 c R
H(8) H 0.5582 0.7286 0.5339 0.034 Uiso 1.00 1 c R
H(9) H 0.5730 0.6930 0.4510 0.034 Uiso 1.00 1 c R
H(10) H 0.4530 1.0272 0.3941 0.034 Uiso 1.00 1 c R
H(11) H 0.4103 0.9524 0.4666 0.034 Uiso 1.00 1 c R
H(12) H 0.4289 0.9278 0.3796 0.034 Uiso 1.00 1 c R
H(13) H 0.7365 1.0928 0.3560 0.035 Uiso 1.00 1 c R
H(14) H 0.6114 1.1096 0.4092 0.035 Uiso 1.00 1 c R
H(15) H 0.6306 1.0880 0.3212 0.035 Uiso 1.00 1 c R
H(16) H 0.9360 0.8795 0.4078 0.041 Uiso 1.00 1 c R
H(17) H 0.8808 0.9850 0.4244 0.041 Uiso 1.00 1 c R
H(18) H 0.9100 0.9572 0.3376 0.041 Uiso 1.00 1 c R
H(19) H 0.7767 0.6777 0.4774 0.039 Uiso 1.00 1 c R
H(20) H 0.8511 0.7453 0.4976 0.039 Uiso 1.00 1 c R
H(21) H 0.8781 0.7149 0.4118 0.039 Uiso 1.00 1 c R
H(22) H 0.3530 0.4552 0.2658 0.040 Uiso 1.00 1 c R
H(23) H 0.2597 0.3406 0.3509 0.056 Uiso 1.00 1 c R
H(24) H 0.0663 0.3705 0.3990 0.076 Uiso 1.00 1 c R
H(25) H -0.0343 0.5174 0.3665 0.085 Uiso 1.00 1 c R
H(26) H 0.0561 0.6299 0.2768 0.073 Uiso 1.00 1 c R
H(27) H 0.3172 0.5684 0.0497 0.038 Uiso 1.00 1 c R
H(28) H 0.2275 0.6000 -0.0543 0.049 Uiso 1.00 1 c R
H(29) H 0.0718 0.7175 -0.0528 0.042 Uiso 1.00 1 c R
H(30) H 0.0086 0.8094 0.0502 0.039 Uiso 1.00 1 c R
H(31) H 0.0988 0.7802 0.1539 0.031 Uiso 1.00 1 c R
H(32) H 0.4268 0.7699 0.0326 0.032 Uiso 1.00 1 c R
H(33) H 0.3822 0.8881 -0.0658 0.043 Uiso 1.00 1 c R
H(34) H 0.3390 1.0455 -0.0422 0.044 Uiso 1.00 1 c R
H(35) H 0.3410 1.0865 0.0772 0.043 Uiso 1.00 1 c R
H(36) H 0.3811 0.9701 0.1777 0.033 Uiso 1.00 1 c R
H(37) H 0.7826 0.6172 0.3261 0.027 Uiso 1.00 1 c R
H(38) H 0.7821 0.4693 0.3998 0.036 Uiso 1.00 1 c R
H(39) H 0.6169 0.4024 0.4406 0.039 Uiso 1.00 1 c R
H(40) H 0.4508 0.4831 0.4068 0.036 Uiso 1.00 1 c R
H(41) H 0.4494 0.6311 0.3335 0.028 Uiso 1.00 1 c R
H(42) H 0.9094 0.6017 0.0851 0.050 Uiso 1.00 1 c R
H(43) H 1.0429 0.4762 0.1197 0.069 Uiso 1.00 1 c R
H(44) H 0.9852 0.3484 0.2069 0.055 Uiso 1.00 1 c R
H(45) H 0.7936 0.3413 0.2564 0.039 Uiso 1.00 1 c R
H(46) H 0.6587 0.4647 0.2192 0.029 Uiso 1.00 1 c R
H(47) H 0.8218 0.7665 0.0231 0.027 Uiso 1.00 1 c R
H(48) H 0.8809 0.8012 -0.1117 0.031 Uiso 1.00 1 c R
H(49) H 0.8081 0.7339 -0.1955 0.030 Uiso 1.00 1 c R
H(50) H 0.6776 0.6307 -0.1445 0.033 Uiso 1.00 1 c R
H(51) H 0.6168 0.5956 -0.0097 0.027 Uiso 1.00 1 c R
H(52) H 0.5582 1.2827 0.1657 0.058 Uiso 1.00 1 c R
H(53) H 0.6277 1.1916 0.2053 0.058 Uiso 1.00 1 c R
H(54) H 0.8783 1.0053 0.5961 0.059 Uiso 1.00 1 c R
H(55) H 0.9623 0.9121 0.6173 0.059 Uiso 1.00 1 c R
H(56) H 1.1234 0.9570 0.9095 0.072 Uiso 1.00 1 c R
H(57) H 1.0976 1.0264 0.8346 0.072 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, 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_publ_flag
Cl(2) Ir(1) Cl(3) 89.78(2) yes
Cl(2) Ir(1) P(2) 84.02(2) yes
Cl(2) Ir(1) C(4) 138.98(7) yes
Cl(2) Ir(1) C(5) 101.68(7) yes
Cl(2) Ir(1) C(6) 92.68(6) yes
Cl(2) Ir(1) C(7) 117.06(7) yes
Cl(2) Ir(1) C(8) 155.12(7) yes
Cl(3) Ir(1) P(2) 90.53(2) yes
Cl(3) Ir(1) C(4) 130.93(7) yes
Cl(3) Ir(1) C(5) 157.03(8) yes
Cl(3) Ir(1) C(6) 121.99(8) yes
Cl(3) Ir(1) C(7) 92.81(7) yes
Cl(3) Ir(1) C(8) 95.93(7) yes
P(2) Ir(1) C(4) 98.28(8) yes
P(2) Ir(1) C(5) 110.24(8) yes
P(2) Ir(1) C(6) 147.35(8) yes
P(2) Ir(1) C(7) 158.65(6) yes
P(2) Ir(1) C(8) 120.00(8) yes
C(4) Ir(1) C(5) 39.01(9) yes
C(4) Ir(1) C(6) 63.78(10) yes
C(4) Ir(1) C(7) 64.01(10) yes
C(4) Ir(1) C(8) 38.82(11) yes
C(5) Ir(1) C(6) 38.65(11) yes
C(5) Ir(1) C(7) 64.27(10) yes
C(5) Ir(1) C(8) 65.62(10) yes
C(6) Ir(1) C(7) 36.92(10) yes
C(6) Ir(1) C(8) 63.81(9) yes
C(7) Ir(1) C(8) 38.67(10) yes
Cl(1) Pd(1) P(1) 94.93(2) yes
Cl(1) Pd(1) P(3) 170.11(2) yes
Cl(1) Pd(1) P(4) 98.68(2) yes
P(1) Pd(1) P(3) 94.07(2) yes
P(1) Pd(1) P(4) 166.05(2) yes
P(3) Pd(1) P(4) 72.14(2) yes
Pd(1) P(1) C(1) 113.46(8) yes
Pd(1) P(1) C(38) 117.68(9) yes
Pd(1) P(1) C(44) 111.14(9) yes
C(1) P(1) C(38) 104.12(13) yes
C(1) P(1) C(44) 103.57(12) yes
C(38) P(1) C(44) 105.60(11) yes
Ir(1) P(2) C(1) 112.30(9) yes
Ir(1) P(2) C(2) 110.16(9) yes
Ir(1) P(2) C(32) 116.13(10) yes
C(1) P(2) C(2) 104.12(12) yes
C(1) P(2) C(32) 107.15(11) yes
C(2) P(2) C(32) 106.12(12) yes
Pd(1) P(3) C(2) 120.06(8) yes
Pd(1) P(3) C(3) 96.89(9) yes
Pd(1) P(3) C(26) 113.67(9) yes
C(2) P(3) C(3) 109.59(12) yes
C(2) P(3) C(26) 108.92(13) yes
C(3) P(3) C(26) 106.21(12) yes
Pd(1) P(4) C(3) 93.80(8) yes
Pd(1) P(4) C(14) 121.54(9) yes
Pd(1) P(4) C(20) 114.32(8) yes
C(3) P(4) C(14) 108.79(13) yes
C(3) P(4) C(20) 108.71(12) yes
C(14) P(4) C(20) 108.13(14) yes
F(1) P(5) F(2) 93.5(2) yes
F(1) P(5) F(3) 90.9(2) yes
F(1) P(5) F(4) 177.14(17) yes
F(1) P(5) F(5) 85.35(19) yes
F(1) P(5) F(6) 88.6(2) yes
F(2) P(5) F(3) 93.3(2) yes
F(2) P(5) F(4) 87.8(2) yes
F(2) P(5) F(5) 176.7(2) yes
F(2) P(5) F(6) 91.4(2) yes
F(3) P(5) F(4) 91.5(2) yes
F(3) P(5) F(5) 89.84(18) yes
F(3) P(5) F(6) 175.30(18) yes
F(4) P(5) F(5) 93.2(2) yes
F(4) P(5) F(6) 88.8(2) yes
F(5) P(5) F(6) 85.47(18) yes
P(1) C(1) P(2) 118.55(14) yes
P(2) C(2) P(3) 117.81(13) yes
P(3) C(3) P(4) 93.53(11) yes
Ir(1) C(4) C(5) 69.74(13) yes
Ir(1) C(4) C(8) 70.25(13) yes
Ir(1) C(4) C(9) 129.6(2) yes
C(5) C(4) C(8) 108.3(2) yes
C(5) C(4) C(9) 125.6(2) yes
C(8) C(4) C(9) 125.9(2) yes
Ir(1) C(5) C(4) 71.25(13) yes
Ir(1) C(5) C(6) 73.70(14) yes
Ir(1) C(5) C(10) 126.6(2) yes
C(4) C(5) C(6) 107.0(2) yes
C(4) C(5) C(10) 127.9(2) yes
C(6) C(5) C(10) 124.7(2) yes
Ir(1) C(6) C(5) 67.65(15) yes
Ir(1) C(6) C(7) 71.47(17) yes
Ir(1) C(6) C(11) 126.34(19) yes
C(5) C(6) C(7) 108.9(2) yes
C(5) C(6) C(11) 124.8(2) yes
C(7) C(6) C(11) 126.3(2) yes
Ir(1) C(7) C(6) 71.61(18) yes
Ir(1) C(7) C(8) 68.12(17) yes
Ir(1) C(7) C(12) 126.5(2) yes
C(6) C(7) C(8) 108.1(2) yes
C(6) C(7) C(12) 126.2(2) yes
C(8) C(7) C(12) 125.7(2) yes
Ir(1) C(8) C(4) 70.94(15) yes
Ir(1) C(8) C(7) 73.21(16) yes
Ir(1) C(8) C(13) 126.9(2) yes
C(4) C(8) C(7) 107.4(2) yes
C(4) C(8) C(13) 127.4(2) yes
C(7) C(8) C(13) 124.8(2) yes
P(4) C(14) C(15) 119.5(2) yes
P(4) C(14) C(19) 120.6(2) yes
C(15) C(14) C(19) 119.9(3) yes
C(14) C(15) C(16) 119.5(3) yes
C(15) C(16) C(17) 120.4(3) yes
C(16) C(17) C(18) 119.8(4) yes
C(17) C(18) C(19) 120.3(4) yes
C(14) C(19) C(18) 120.0(3) yes
P(4) C(20) C(21) 117.7(2) yes
P(4) C(20) C(25) 122.4(2) yes
C(21) C(20) C(25) 119.9(2) yes
C(20) C(21) C(22) 119.6(2) yes
C(21) C(22) C(23) 120.3(3) yes
C(22) C(23) C(24) 120.3(3) yes
C(23) C(24) C(25) 119.9(2) yes
C(20) C(25) C(24) 119.9(2) yes
P(3) C(26) C(27) 119.1(2) yes
P(3) C(26) C(31) 120.7(2) yes
C(27) C(26) C(31) 119.8(2) yes
C(26) C(27) C(28) 119.7(2) yes
C(27) C(28) C(29) 119.9(3) yes
C(28) C(29) C(30) 120.7(3) yes
C(29) C(30) C(31) 120.5(3) yes
C(26) C(31) C(30) 119.5(3) yes
P(2) C(32) C(33) 117.1(2) yes
P(2) C(32) C(37) 123.6(2) yes
C(33) C(32) C(37) 119.2(2) yes
C(32) C(33) C(34) 119.8(2) yes
C(33) C(34) C(35) 120.7(3) yes
C(34) C(35) C(36) 119.8(2) yes
C(35) C(36) C(37) 120.2(3) yes
C(32) C(37) C(36) 120.4(2) yes
P(1) C(38) C(39) 120.0(2) yes
P(1) C(38) C(43) 120.3(2) yes
C(39) C(38) C(43) 119.7(2) yes
C(38) C(39) C(40) 119.8(3) yes
C(39) C(40) C(41) 120.2(3) yes
C(40) C(41) C(42) 120.4(3) yes
C(41) C(42) C(43) 119.7(2) yes
C(38) C(43) C(42) 120.2(2) yes
P(1) C(44) C(45) 122.6(2) yes
P(1) C(44) C(49) 118.24(19) yes
C(45) C(44) C(49) 119.1(2) yes
C(44) C(45) C(46) 120.2(3) yes
C(45) C(46) C(47) 120.2(2) yes
C(46) C(47) C(48) 119.9(2) yes
C(47) C(48) C(49) 120.4(3) yes
C(44) C(49) C(48) 120.1(2) yes
Cl(4) C(51) Cl(5) 110.5(2) yes
Cl(6) C(52) Cl(7) 111.8(2) yes
Cl(8) C(53) Cl(9) 111.3(2) yes
P(1) C(1) H(5) 107.7 no
P(1) C(1) H(6) 107.7 no
P(2) C(1) H(5) 107.7 no
P(2) C(1) H(6) 107.7 no
H(5) C(1) H(6) 107.1 no
P(2) C(2) H(3) 107.9 no
P(2) C(2) H(4) 107.9 no
P(3) C(2) H(3) 107.9 no
P(3) C(2) H(4) 107.9 no
H(3) C(2) H(4) 107.2 no
P(3) C(3) H(1) 113.0 no
P(3) C(3) H(2) 113.0 no
P(4) C(3) H(1) 113.0 no
P(4) C(3) H(2) 113.0 no
H(1) C(3) H(2) 110.4 no
C(4) C(9) H(7) 109.5 no
C(4) C(9) H(8) 109.5 no
C(4) C(9) H(9) 109.5 no
H(7) C(9) H(8) 109.5 no
H(7) C(9) H(9) 109.5 no
H(8) C(9) H(9) 109.5 no
C(5) C(10) H(10) 109.5 no
C(5) C(10) H(11) 109.5 no
C(5) C(10) H(12) 109.5 no
H(10) C(10) H(11) 109.5 no
H(10) C(10) H(12) 109.5 no
H(11) C(10) H(12) 109.5 no
C(6) C(11) H(13) 109.5 no
C(6) C(11) H(14) 109.5 no
C(6) C(11) H(15) 109.5 no
H(13) C(11) H(14) 109.5 no
H(13) C(11) H(15) 109.5 no
H(14) C(11) H(15) 109.5 no
C(7) C(12) H(16) 109.5 no
C(7) C(12) H(17) 109.5 no
C(7) C(12) H(18) 109.5 no
H(16) C(12) H(17) 109.5 no
H(16) C(12) H(18) 109.5 no
H(17) C(12) H(18) 109.5 no
C(8) C(13) H(19) 109.5 no
C(8) C(13) H(20) 109.5 no
C(8) C(13) H(21) 109.5 no
H(19) C(13) H(20) 109.5 no
H(19) C(13) H(21) 109.5 no
H(20) C(13) H(21) 109.5 no
C(14) C(15) H(22) 120.2 no
C(16) C(15) H(22) 120.3 no
C(15) C(16) H(23) 119.8 no
C(17) C(16) H(23) 119.8 no
C(16) C(17) H(24) 120.1 no
C(18) C(17) H(24) 120.1 no
C(17) C(18) H(25) 119.9 no
C(19) C(18) H(25) 119.8 no
C(14) C(19) H(26) 120.0 no
C(18) C(19) H(26) 120.0 no
C(20) C(21) H(27) 120.2 no
C(22) C(21) H(27) 120.2 no
C(21) C(22) H(28) 119.8 no
C(23) C(22) H(28) 119.8 no
C(22) C(23) H(29) 119.9 no
C(24) C(23) H(29) 119.9 no
C(23) C(24) H(30) 120.0 no
C(25) C(24) H(30) 120.0 no
C(20) C(25) H(31) 120.0 no
C(24) C(25) H(31) 120.0 no
C(26) C(27) H(32) 120.2 no
C(28) C(27) H(32) 120.2 no
C(27) C(28) H(33) 120.1 no
C(29) C(28) H(33) 120.1 no
C(28) C(29) H(34) 119.7 no
C(30) C(29) H(34) 119.7 no
C(29) C(30) H(35) 119.8 no
C(31) C(30) H(35) 119.8 no
C(26) C(31) H(36) 120.3 no
C(30) C(31) H(36) 120.3 no
C(32) C(33) H(37) 120.1 no
C(34) C(33) H(37) 120.1 no
C(33) C(34) H(38) 119.7 no
C(35) C(34) H(38) 119.7 no
C(34) C(35) H(39) 120.1 no
C(36) C(35) H(39) 120.1 no
C(35) C(36) H(40) 119.9 no
C(37) C(36) H(40) 119.9 no
C(32) C(37) H(41) 119.8 no
C(36) C(37) H(41) 119.8 no
C(38) C(39) H(42) 120.1 no
C(40) C(39) H(42) 120.1 no
C(39) C(40) H(43) 119.9 no
C(41) C(40) H(43) 119.9 no
C(40) C(41) H(44) 119.8 no
C(42) C(41) H(44) 119.8 no
C(41) C(42) H(45) 120.2 no
C(43) C(42) H(45) 120.2 no
C(38) C(43) H(46) 119.9 no
C(42) C(43) H(46) 119.9 no
C(44) C(45) H(47) 119.9 no
C(46) C(45) H(47) 119.9 no
C(45) C(46) H(48) 119.9 no
C(47) C(46) H(48) 119.9 no
C(46) C(47) H(49) 120.1 no
C(48) C(47) H(49) 120.1 no
C(47) C(48) H(50) 119.8 no
C(49) C(48) H(50) 119.8 no
C(44) C(49) H(51) 119.9 no
C(48) C(49) H(51) 119.9 no
Cl(4) C(51) H(52) 109.5 no
Cl(4) C(51) H(53) 109.5 no
Cl(5) C(51) H(52) 109.5 no
Cl(5) C(51) H(53) 109.5 no
H(52) C(51) H(53) 108.1 no
Cl(6) C(52) H(54) 109.3 no
Cl(6) C(52) H(55) 109.3 no
Cl(7) C(52) H(54) 109.3 no
Cl(7) C(52) H(55) 109.3 no
H(54) C(52) H(55) 107.9 no
Cl(8) C(53) H(56) 109.4 no
Cl(8) C(53) H(57) 109.4 no
Cl(9) C(53) H(56) 109.4 no
Cl(9) C(53) H(57) 109.4 no
H(56) C(53) H(57) 108.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) Cl(2) 2.4146(6) yes
Ir(1) Cl(3) 2.4074(6) yes
Ir(1) P(2) 2.2800(7) yes
Ir(1) C(4) 2.171(2) yes
Ir(1) C(5) 2.151(2) yes
Ir(1) C(6) 2.232(2) yes
Ir(1) C(7) 2.230(3) yes
Ir(1) C(8) 2.162(2) yes
Pd(1) Cl(1) 2.3470(6) yes
Pd(1) P(1) 2.3250(6) yes
Pd(1) P(3) 2.2362(6) yes
Pd(1) P(4) 2.3181(7) yes
Cl(4) C(51) 1.771(4) yes
Cl(5) C(51) 1.759(5) yes
Cl(6) C(52) 1.751(4) yes
Cl(7) C(52) 1.748(5) yes
Cl(8) C(53) 1.759(4) yes
Cl(9) C(53) 1.766(5) yes
P(1) C(1) 1.826(3) yes
P(1) C(38) 1.818(2) yes
P(1) C(44) 1.817(2) yes
P(2) C(1) 1.843(2) yes
P(2) C(2) 1.833(2) yes
P(2) C(32) 1.809(2) yes
P(3) C(2) 1.824(3) yes
P(3) C(3) 1.835(2) yes
P(3) C(26) 1.804(2) yes
P(4) C(3) 1.847(3) yes
P(4) C(14) 1.801(2) yes
P(4) C(20) 1.803(2) yes
P(5) F(1) 1.583(3) yes
P(5) F(2) 1.537(4) yes
P(5) F(3) 1.557(3) yes
P(5) F(4) 1.574(4) yes
P(5) F(5) 1.605(3) yes
P(5) F(6) 1.596(3) yes
C(4) C(5) 1.443(3) yes
C(4) C(8) 1.440(4) yes
C(4) C(9) 1.494(4) yes
C(5) C(6) 1.452(4) yes
C(5) C(10) 1.492(4) yes
C(6) C(7) 1.413(3) yes
C(6) C(11) 1.493(3) yes
C(7) C(8) 1.456(4) yes
C(7) C(12) 1.494(4) yes
C(8) C(13) 1.491(4) yes
C(14) C(15) 1.392(4) yes
C(14) C(19) 1.368(4) yes
C(15) C(16) 1.386(4) yes
C(16) C(17) 1.368(5) yes
C(17) C(18) 1.377(6) yes
C(18) C(19) 1.386(6) yes
C(20) C(21) 1.395(4) yes
C(20) C(25) 1.387(3) yes
C(21) C(22) 1.383(5) yes
C(22) C(23) 1.377(4) yes
C(23) C(24) 1.386(5) yes
C(24) C(25) 1.384(5) yes
C(26) C(27) 1.397(4) yes
C(26) C(31) 1.397(4) yes
C(27) C(28) 1.392(4) yes
C(28) C(29) 1.385(5) yes
C(29) C(30) 1.368(5) yes
C(30) C(31) 1.392(4) yes
C(32) C(33) 1.397(4) yes
C(32) C(37) 1.398(4) yes
C(33) C(34) 1.388(3) yes
C(34) C(35) 1.386(5) yes
C(35) C(36) 1.385(4) yes
C(36) C(37) 1.386(3) yes
C(38) C(39) 1.395(4) yes
C(38) C(43) 1.387(3) yes
C(39) C(40) 1.387(5) yes
C(40) C(41) 1.379(5) yes
C(41) C(42) 1.383(5) yes
C(42) C(43) 1.393(4) yes
C(44) C(45) 1.403(3) yes
C(44) C(49) 1.394(4) yes
C(45) C(46) 1.386(3) yes
C(46) C(47) 1.389(5) yes
C(47) C(48) 1.382(4) yes
C(48) C(49) 1.392(3) yes
C(1) H(5) 0.990 no
C(1) H(6) 0.990 no
C(2) H(3) 0.990 no
C(2) H(4) 0.990 no
C(3) H(1) 0.990 no
C(3) H(2) 0.990 no
C(9) H(7) 0.980 no
C(9) H(8) 0.980 no
C(9) H(9) 0.980 no
C(10) H(10) 0.980 no
C(10) H(11) 0.980 no
C(10) H(12) 0.980 no
C(11) H(13) 0.980 no
C(11) H(14) 0.980 no
C(11) H(15) 0.980 no
C(12) H(16) 0.980 no
C(12) H(17) 0.980 no
C(12) H(18) 0.980 no
C(13) H(19) 0.980 no
C(13) H(20) 0.980 no
C(13) H(21) 0.980 no
C(15) H(22) 0.950 no
C(16) H(23) 0.950 no
C(17) H(24) 0.950 no
C(18) H(25) 0.950 no
C(19) H(26) 0.950 no
C(21) H(27) 0.950 no
C(22) H(28) 0.950 no
C(23) H(29) 0.950 no
C(24) H(30) 0.950 no
C(25) H(31) 0.950 no
C(27) H(32) 0.950 no
C(28) H(33) 0.950 no
C(29) H(34) 0.950 no
C(30) H(35) 0.950 no
C(31) H(36) 0.950 no
C(33) H(37) 0.950 no
C(34) H(38) 0.950 no
C(35) H(39) 0.950 no
C(36) H(40) 0.950 no
C(37) H(41) 0.950 no
C(39) H(42) 0.950 no
C(40) H(43) 0.950 no
C(41) H(44) 0.950 no
C(42) H(45) 0.950 no
C(43) H(46) 0.950 no
C(45) H(47) 0.950 no
C(46) H(48) 0.950 no
C(47) H(49) 0.950 no
C(48) H(50) 0.950 no
C(49) H(51) 0.950 no
C(51) H(52) 0.990 no
C(51) H(53) 0.990 no
C(52) H(54) 0.990 no
C(52) H(55) 0.990 no
C(53) H(56) 0.990 no
C(53) H(57) 0.990 no
