#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308831.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_4308831
loop_
_publ_author_name
'Markus Brym'
'Cameron Jones'
'James D. E. T. Wilton-Ely'
_publ_contact_author_name        'James D. Wilton-Ely'
_publ_section_title
;
Auration, Argentation, and Mercuration Reactions of an Iridaphosphirene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3275
_journal_page_last               3282
_journal_paper_doi               10.1021/ic048532u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C71.5 H75 Cl Hg Ir O P3'
_chemical_formula_weight         1471.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.30(3)
_cell_angle_beta                 103.64(3)
_cell_angle_gamma                107.03(3)
_cell_formula_units_Z            2
_cell_length_a                   12.420(3)
_cell_length_b                   13.105(3)
_cell_length_c                   21.348(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3168.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27632
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    4.678
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         ' 1.607 (near Hg1)'
_refine_diff_density_min         '-1.334 (near Ir1)'
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00215(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         10805
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+7.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                8922
_reflns_number_total             10805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048532usi20041027_113733_5.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        3168.3(11)
_cod_original_formula_sum        'C71.50 H75 Cl Hg Ir O P3'
_cod_database_code               4308831
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg2 Hg 0.79852(2) 0.753489(18) 0.343529(11) 0.03411(10) Uani 1 1 d . . .
Ir1 Ir 0.46226(2) 0.514874(17) 0.315567(10) 0.02630(9) Uani 1 1 d . . .
Cl1 Cl 0.79341(15) 0.72821(13) 0.21099(8) 0.0448(4) Uani 1 1 d . . .
P1 P 0.58758(14) 0.68759(12) 0.31195(7) 0.0280(3) Uani 1 1 d . . .
P2 P 0.58294(14) 0.40696(12) 0.30937(7) 0.0274(3) Uani 1 1 d . . .
P3 P 0.31685(14) 0.43406(12) 0.21323(7) 0.0294(3) Uani 1 1 d . . .
O1 O 0.3028(4) 0.3847(4) 0.3878(2) 0.0497(12) Uani 1 1 d . . .
C1 C 0.5143(5) 0.6555(5) 0.3716(3) 0.0332(13) Uani 1 1 d . . .
C2 C 0.5143(6) 0.7162(5) 0.4365(3) 0.0344(14) Uani 1 1 d . . .
C3 C 0.4496(7) 0.6392(6) 0.4738(3) 0.0513(19) Uani 1 1 d . . .
H3A H 0.3672 0.6053 0.4482 0.077 Uiso 1 1 calc R . .
H3B H 0.4541 0.6798 0.5163 0.077 Uiso 1 1 calc R . .
H3C H 0.4857 0.5826 0.4810 0.077 Uiso 1 1 calc R . .
C4 C 0.4581(9) 0.8017(7) 0.4237(4) 0.066(3) Uani 1 1 d . . .
H4A H 0.3745 0.7666 0.4007 0.099 Uiso 1 1 calc R . .
H4B H 0.4963 0.8473 0.3964 0.099 Uiso 1 1 calc R . .
H4C H 0.4669 0.8469 0.4655 0.099 Uiso 1 1 calc R . .
C5 C 0.6423(7) 0.7701(7) 0.4780(4) 0.061(2) Uani 1 1 d . . .
H5A H 0.6446 0.8059 0.5213 0.092 Uiso 1 1 calc R . .
H5B H 0.6836 0.8241 0.4560 0.092 Uiso 1 1 calc R . .
H5C H 0.6804 0.7146 0.4832 0.092 Uiso 1 1 calc R . .
C6 C 0.5422(5) 0.7779(5) 0.2574(3) 0.0306(13) Uani 1 1 d . . .
H6 H 0.5624 0.7594 0.2159 0.037 Uiso 1 1 calc R . .
C7 C 0.4118(6) 0.7614(5) 0.2373(3) 0.0353(14) Uani 1 1 d . . .
H7A H 0.3875 0.7809 0.2766 0.042 Uiso 1 1 calc R . .
H7B H 0.3676 0.6837 0.2181 0.042 Uiso 1 1 calc R . .
C8 C 0.3819(6) 0.8305(5) 0.1874(3) 0.0417(15) Uani 1 1 d . . .
H8A H 0.2975 0.8222 0.1780 0.050 Uiso 1 1 calc R . .
H8B H 0.3964 0.8044 0.1459 0.050 Uiso 1 1 calc R . .
C9 C 0.4554(6) 0.9513(5) 0.2126(3) 0.0456(17) Uani 1 1 d . . .
H9A H 0.4408 0.9922 0.1770 0.055 Uiso 1 1 calc R . .
H9B H 0.4305 0.9807 0.2494 0.055 Uiso 1 1 calc R . .
C10 C 0.5854(6) 0.9679(5) 0.2357(3) 0.0458(17) Uani 1 1 d . . .
H10A H 0.6284 1.0454 0.2559 0.055 Uiso 1 1 calc R . .
H10B H 0.6130 0.9502 0.1973 0.055 Uiso 1 1 calc R . .
C11 C 0.6141(6) 0.8977(5) 0.2855(3) 0.0381(15) Uani 1 1 d . . .
H11A H 0.5961 0.9212 0.3264 0.046 Uiso 1 1 calc R . .
H11B H 0.6988 0.9070 0.2964 0.046 Uiso 1 1 calc R . .
C12 C 0.9777(5) 0.8277(5) 0.3882(3) 0.0364(14) Uani 1 1 d . . .
C13 C 1.0219(6) 0.8751(5) 0.4546(3) 0.0444(16) Uani 1 1 d . . .
H13 H 0.9695 0.8725 0.4808 0.053 Uiso 1 1 calc R . .
C14 C 1.1414(6) 0.9261(6) 0.4828(4) 0.0493(18) Uani 1 1 d . . .
H14 H 1.1699 0.9594 0.5280 0.059 Uiso 1 1 calc R . .
C15 C 1.2194(7) 0.9288(6) 0.4459(4) 0.0517(18) Uani 1 1 d . . .
H15 H 1.3015 0.9620 0.4656 0.062 Uiso 1 1 calc R . .
C16 C 1.1759(6) 0.8823(6) 0.3794(4) 0.0497(18) Uani 1 1 d . . .
H16 H 1.2288 0.8844 0.3536 0.060 Uiso 1 1 calc R . .
C17 C 1.0568(6) 0.8330(5) 0.3504(3) 0.0411(16) Uani 1 1 d . . .
H17 H 1.0284 0.8027 0.3047 0.049 Uiso 1 1 calc R . .
C18 C 0.3649(6) 0.4333(5) 0.3600(3) 0.0356(14) Uani 1 1 d . . .
C19 C 0.5479(6) 0.2818(5) 0.3415(3) 0.0297(13) Uani 1 1 d . . .
C20 C 0.6361(7) 0.2441(5) 0.3741(3) 0.0398(15) Uani 1 1 d . . .
H20 H 0.7162 0.2841 0.3799 0.048 Uiso 1 1 calc R . .
C21 C 0.6066(7) 0.1484(6) 0.3978(3) 0.0467(18) Uani 1 1 d . . .
H21 H 0.6666 0.1232 0.4202 0.056 Uiso 1 1 calc R . .
C22 C 0.4885(7) 0.0887(5) 0.3889(3) 0.0449(17) Uani 1 1 d . . .
H22 H 0.4686 0.0237 0.4059 0.054 Uiso 1 1 calc R . .
C23 C 0.4025(7) 0.1234(5) 0.3561(3) 0.0428(17) Uani 1 1 d . . .
H23 H 0.3225 0.0822 0.3496 0.051 Uiso 1 1 calc R . .
C24 C 0.4317(6) 0.2202(5) 0.3318(3) 0.0359(14) Uani 1 1 d . . .
H24 H 0.3711 0.2436 0.3084 0.043 Uiso 1 1 calc R . .
C25 C 0.7282(5) 0.4832(5) 0.3655(3) 0.0312(13) Uani 1 1 d . . .
C26 C 0.7341(6) 0.5211(5) 0.4305(3) 0.0400(15) Uani 1 1 d . . .
H26 H 0.6635 0.5120 0.4427 0.048 Uiso 1 1 calc R . .
C27 C 0.8404(6) 0.5714(5) 0.4772(3) 0.0414(16) Uani 1 1 d . . .
H27 H 0.8426 0.5950 0.5214 0.050 Uiso 1 1 calc R . .
C28 C 0.9437(6) 0.5876(5) 0.4601(3) 0.0427(16) Uani 1 1 d . . .
H28 H 1.0171 0.6234 0.4922 0.051 Uiso 1 1 calc R . .
C29 C 0.9399(6) 0.5517(5) 0.3964(3) 0.0399(15) Uani 1 1 d . . .
H29 H 1.0111 0.5632 0.3847 0.048 Uiso 1 1 calc R . .
C30 C 0.8336(6) 0.4990(5) 0.3489(3) 0.0373(15) Uani 1 1 d . . .
H30 H 0.8325 0.4737 0.3052 0.045 Uiso 1 1 calc R . .
C31 C 0.6123(5) 0.3633(5) 0.2326(3) 0.0281(12) Uani 1 1 d . . .
C32 C 0.6602(5) 0.4434(5) 0.1997(3) 0.0314(13) Uani 1 1 d . . .
H32 H 0.6797 0.5181 0.2180 0.038 Uiso 1 1 calc R . .
C33 C 0.6791(5) 0.4133(5) 0.1399(3) 0.0350(14) Uani 1 1 d . . .
H33 H 0.7125 0.4676 0.1175 0.042 Uiso 1 1 calc R . .
C34 C 0.6497(6) 0.3047(5) 0.1128(3) 0.0391(15) Uani 1 1 d . . .
H34 H 0.6622 0.2847 0.0717 0.047 Uiso 1 1 calc R . .
C35 C 0.6024(6) 0.2254(5) 0.1451(3) 0.0356(14) Uani 1 1 d . . .
H35 H 0.5817 0.1508 0.1262 0.043 Uiso 1 1 calc R . .
C36 C 0.5847(5) 0.2548(5) 0.2055(3) 0.0337(14) Uani 1 1 d . . .
H36 H 0.5536 0.2001 0.2283 0.040 Uiso 1 1 calc R . .
C37 C 0.2620(5) 0.2859(5) 0.1880(3) 0.0323(13) Uani 1 1 d . . .
C38 C 0.3106(6) 0.2362(5) 0.1453(3) 0.0388(15) Uani 1 1 d . . .
H38 H 0.3670 0.2791 0.1271 0.047 Uiso 1 1 calc R . .
C39 C 0.2749(6) 0.1238(6) 0.1303(3) 0.0491(18) Uani 1 1 d . . .
H39 H 0.3063 0.0902 0.1007 0.059 Uiso 1 1 calc R . .
C40 C 0.1965(7) 0.0600(6) 0.1567(4) 0.055(2) Uani 1 1 d . . .
H40 H 0.1750 -0.0170 0.1463 0.065 Uiso 1 1 calc R . .
C41 C 0.1483(6) 0.1081(6) 0.1988(4) 0.0510(18) Uani 1 1 d . . .
H41 H 0.0920 0.0641 0.2166 0.061 Uiso 1 1 calc R . .
C42 C 0.1821(6) 0.2207(5) 0.2151(3) 0.0426(16) Uani 1 1 d . . .
H42 H 0.1504 0.2534 0.2450 0.051 Uiso 1 1 calc R . .
C43 C 0.1826(5) 0.4669(5) 0.2142(3) 0.0328(14) Uani 1 1 d . . .
C44 C 0.0770(6) 0.4116(5) 0.1671(3) 0.0406(15) Uani 1 1 d . . .
H44 H 0.0709 0.3508 0.1362 0.049 Uiso 1 1 calc R . .
C45 C -0.0206(6) 0.4448(6) 0.1649(4) 0.0462(17) Uani 1 1 d . . .
H45 H -0.0925 0.4072 0.1321 0.055 Uiso 1 1 calc R . .
C46 C -0.0131(6) 0.5317(6) 0.2101(4) 0.0460(17) Uani 1 1 d . . .
H46 H -0.0792 0.5551 0.2081 0.055 Uiso 1 1 calc R . .
C47 C 0.0903(6) 0.5845(5) 0.2582(3) 0.0421(16) Uani 1 1 d . . .
H47 H 0.0947 0.6435 0.2899 0.051 Uiso 1 1 calc R . .
C48 C 0.1888(6) 0.5528(5) 0.2611(3) 0.0370(14) Uani 1 1 d . . .
H48 H 0.2597 0.5894 0.2949 0.044 Uiso 1 1 calc R . .
C49 C 0.3516(6) 0.4801(5) 0.1398(3) 0.0347(14) Uani 1 1 d . . .
C50 C 0.2674(6) 0.4441(6) 0.0780(3) 0.0521(19) Uani 1 1 d . . .
H50 H 0.1912 0.3954 0.0736 0.063 Uiso 1 1 calc R . .
C51 C 0.2963(7) 0.4803(7) 0.0235(3) 0.062(2) Uani 1 1 d . . .
H51 H 0.2397 0.4560 -0.0183 0.074 Uiso 1 1 calc R . .
C52 C 0.4068(6) 0.5515(6) 0.0297(3) 0.0484(18) Uani 1 1 d . . .
H52 H 0.4258 0.5765 -0.0077 0.058 Uiso 1 1 calc R . .
C53 C 0.4889(6) 0.5858(5) 0.0898(3) 0.0409(16) Uani 1 1 d . . .
H53 H 0.5649 0.6349 0.0942 0.049 Uiso 1 1 calc R . .
C54 C 0.4609(5) 0.5486(5) 0.1444(3) 0.0332(14) Uani 1 1 d . . .
H54 H 0.5189 0.5714 0.1857 0.040 Uiso 1 1 calc R . .
C55 C -0.1587(8) 0.0874(10) 0.1706(4) 0.090(3) Uani 1 1 d . . .
H55A H -0.0957 0.1088 0.1495 0.134 Uiso 1 1 calc R . .
H55B H -0.2182 0.1207 0.1543 0.134 Uiso 1 1 calc R . .
H55C H -0.1946 0.0080 0.1604 0.134 Uiso 1 1 calc R . .
C56 C -0.1095(7) 0.1246(8) 0.2428(4) 0.060(2) Uani 1 1 d . . .
C57 C -0.0909(8) 0.2316(7) 0.2727(5) 0.065(2) Uani 1 1 d . . .
H57 H -0.1120 0.2807 0.2465 0.078 Uiso 1 1 calc R . .
C58 C -0.0428(9) 0.2659(7) 0.3388(5) 0.073(3) Uani 1 1 d . . .
H58 H -0.0311 0.3385 0.3581 0.088 Uiso 1 1 calc R . .
C59 C -0.0114(10) 0.1977(7) 0.3776(4) 0.082(3) Uani 1 1 d . . .
H59 H 0.0221 0.2226 0.4236 0.098 Uiso 1 1 calc R . .
C60 C -0.0283(10) 0.0929(7) 0.3497(4) 0.081(3) Uani 1 1 d . . .
H60 H -0.0056 0.0455 0.3767 0.097 Uiso 1 1 calc R . .
C61 C -0.0780(7) 0.0550(6) 0.2827(4) 0.057(2) Uani 1 1 d . . .
H61 H -0.0905 -0.0183 0.2642 0.069 Uiso 1 1 calc R . .
C62 C 0.4145(18) 0.1469(16) -0.0474(9) 0.076(5) Uani 0.50 1 d P . .
H62A H 0.4403 0.2104 -0.0119 0.114 Uiso 0.50 1 calc PR . .
H62B H 0.3285 0.1169 -0.0609 0.114 Uiso 0.50 1 calc PR . .
H62C H 0.4419 0.1687 -0.0849 0.114 Uiso 0.50 1 calc PR . .
C63 C 0.4567(12) 0.0751(9) -0.0272(5) 0.084(3) Uani 1 1 d . . .
C64 C 0.5706(11) 0.0775(10) -0.0214(5) 0.087(3) Uani 1 1 d . . .
H64 H 0.6195 0.1334 -0.0369 0.105 Uiso 1 1 calc R . .
C65 C 0.6167(10) 0.0060(11) 0.0049(5) 0.094(4) Uani 1 1 d . . .
H65 H 0.6956 0.0105 0.0081 0.113 Uiso 1 1 calc R . .
C66 C 0.1267(15) 0.1603(15) -0.0531(9) 0.177(7) Uiso 1 1 d D . .
H66A H 0.1195 0.1374 -0.0996 0.266 Uiso 1 1 calc R . .
H66B H 0.1168 0.0971 -0.0317 0.266 Uiso 1 1 calc R . .
H66C H 0.2043 0.2142 -0.0317 0.266 Uiso 1 1 calc R . .
C67 C 0.0409(13) 0.2058(11) -0.0479(6) 0.124(4) Uiso 1 1 d D . .
C68 C -0.0087(9) 0.1748(9) 0.0069(5) 0.092(3) Uiso 1 1 d D . .
H68 H 0.0117 0.1274 0.0346 0.110 Uiso 1 1 calc R . .
C69 C -0.0871(9) 0.2252(8) 0.0105(5) 0.083(3) Uiso 1 1 d D . .
H69 H -0.1245 0.2081 0.0439 0.100 Uiso 1 1 calc R . .
C70 C -0.1272(13) 0.3018(11) -0.0267(7) 0.131(5) Uiso 1 1 d D . .
H70 H -0.1844 0.3323 -0.0188 0.157 Uiso 1 1 calc R . .
C71 C -0.0744(13) 0.3219(12) -0.0716(7) 0.139(5) Uiso 1 1 d D . .
H71 H -0.0919 0.3729 -0.0973 0.167 Uiso 1 1 calc R . .
C72 C 0.0064(8) 0.2742(7) -0.0850(4) 0.068(2) Uiso 1 1 d D . .
H72 H 0.0377 0.2898 -0.1207 0.081 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Hg Hg -2.3894 9.2266 '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
C12 Hg2 P1 168.17(18) . . ?
C12 Hg2 Cl1 100.81(18) . . ?
P1 Hg2 Cl1 89.67(6) . . ?
C18 Ir1 C1 99.8(2) . . ?
C18 Ir1 P2 99.11(19) . . ?
C1 Ir1 P2 123.87(19) . . ?
C18 Ir1 P1 146.69(18) . . ?
C1 Ir1 P1 46.84(18) . . ?
P2 Ir1 P1 101.49(6) . . ?
C18 Ir1 P3 90.81(19) . . ?
C1 Ir1 P3 133.20(18) . . ?
P2 Ir1 P3 98.63(6) . . ?
P1 Ir1 P3 111.45(6) . . ?
C1 P1 C6 117.9(3) . . ?
C1 P1 Ir1 53.3(2) . . ?
C6 P1 Ir1 123.8(2) . . ?
C1 P1 Hg2 119.4(2) . . ?
C6 P1 Hg2 105.2(2) . . ?
Ir1 P1 Hg2 127.92(7) . . ?
C19 P2 C31 102.5(3) . . ?
C19 P2 C25 101.0(3) . . ?
C31 P2 C25 104.4(3) . . ?
C19 P2 Ir1 116.9(2) . . ?
C31 P2 Ir1 122.31(19) . . ?
C25 P2 Ir1 107.17(19) . . ?
C37 P3 C49 102.8(3) . . ?
C37 P3 C43 102.9(3) . . ?
C49 P3 C43 103.6(3) . . ?
C37 P3 Ir1 119.1(2) . . ?
C49 P3 Ir1 116.8(2) . . ?
C43 P3 Ir1 109.7(2) . . ?
C2 C1 P1 135.3(5) . . ?
C2 C1 Ir1 144.4(5) . . ?
P1 C1 Ir1 79.9(2) . . ?
C4 C2 C3 110.1(6) . . ?
C4 C2 C1 109.3(5) . . ?
C3 C2 C1 111.2(5) . . ?
C4 C2 C5 109.8(6) . . ?
C3 C2 C5 108.6(6) . . ?
C1 C2 C5 107.8(5) . . ?
C7 C6 C11 111.0(5) . . ?
C7 C6 P1 115.4(4) . . ?
C11 C6 P1 111.7(4) . . ?
C6 C7 C8 111.4(5) . . ?
C7 C8 C9 111.6(5) . . ?
C10 C9 C8 111.9(5) . . ?
C9 C10 C11 112.6(6) . . ?
C10 C11 C6 110.2(5) . . ?
C13 C12 C17 118.5(6) . . ?
C13 C12 Hg2 121.9(5) . . ?
C17 C12 Hg2 119.5(5) . . ?
C14 C13 C12 120.8(7) . . ?
C15 C14 C13 120.6(7) . . ?
C14 C15 C16 118.9(7) . . ?
C17 C16 C15 121.1(7) . . ?
C16 C17 C12 120.1(6) . . ?
O1 C18 Ir1 178.1(6) . . ?
C24 C19 C20 118.8(6) . . ?
C24 C19 P2 119.7(5) . . ?
C20 C19 P2 121.4(5) . . ?
C21 C20 C19 120.1(7) . . ?
C20 C21 C22 120.1(7) . . ?
C23 C22 C21 120.1(6) . . ?
C22 C23 C24 120.1(7) . . ?
C19 C24 C23 120.7(6) . . ?
C30 C25 C26 118.1(6) . . ?
C30 C25 P2 124.3(4) . . ?
C26 C25 P2 117.4(5) . . ?
C27 C26 C25 121.2(6) . . ?
C26 C27 C28 120.2(6) . . ?
C29 C28 C27 119.6(6) . . ?
C28 C29 C30 121.1(6) . . ?
C29 C30 C25 119.8(6) . . ?
C36 C31 C32 119.7(5) . . ?
C36 C31 P2 122.4(4) . . ?
C32 C31 P2 117.8(4) . . ?
C33 C32 C31 119.5(6) . . ?
C34 C33 C32 120.3(6) . . ?
C35 C34 C33 120.4(5) . . ?
C34 C35 C36 119.8(6) . . ?
C31 C36 C35 120.3(6) . . ?
C42 C37 C38 119.0(6) . . ?
C42 C37 P3 121.4(5) . . ?
C38 C37 P3 119.2(5) . . ?
C39 C38 C37 118.9(6) . . ?
C40 C39 C38 122.1(7) . . ?
C39 C40 C41 119.4(7) . . ?
C40 C41 C42 120.1(7) . . ?
C37 C42 C41 120.5(6) . . ?
C44 C43 C48 119.3(6) . . ?
C44 C43 P3 121.3(5) . . ?
C48 C43 P3 119.3(5) . . ?
C43 C44 C45 120.3(6) . . ?
C46 C45 C44 120.2(7) . . ?
C47 C46 C45 119.7(6) . . ?
C46 C47 C48 121.0(6) . . ?
C47 C48 C43 119.5(6) . . ?
C54 C49 C50 119.0(6) . . ?
C54 C49 P3 120.1(5) . . ?
C50 C49 P3 120.9(5) . . ?
C51 C50 C49 119.6(7) . . ?
C52 C51 C50 120.4(7) . . ?
C53 C52 C51 119.9(6) . . ?
C52 C53 C54 119.9(6) . . ?
C49 C54 C53 121.2(6) . . ?
C61 C56 C57 118.0(7) . . ?
C61 C56 C55 120.9(9) . . ?
C57 C56 C55 121.1(9) . . ?
C58 C57 C56 120.7(8) . . ?
C59 C58 C57 121.1(8) . . ?
C58 C59 C60 119.5(9) . . ?
C59 C60 C61 121.0(8) . . ?
C60 C61 C56 119.7(7) . . ?
C62 C63 C64 124.9(17) . . ?
C62 C63 C65 115.8(16) . 2_655 ?
C64 C63 C65 119.1(11) . 2_655 ?
C65 C64 C63 124.2(12) . . ?
C64 C65 C63 116.7(12) . 2_655 ?
C72 C67 C66 126.3(13) . . ?
C72 C67 C68 121.9(12) . . ?
C66 C67 C68 111.8(12) . . ?
C69 C68 C67 108.3(11) . . ?
C68 C69 C70 133.0(11) . . ?
C71 C70 C69 111.1(14) . . ?
C70 C71 C72 124.6(15) . . ?
C67 C72 C71 121.0(11) . . ?
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
Hg2 C12 2.083(6) . ?
Hg2 P1 2.4037(18) . ?
Hg2 Cl1 2.7959(17) . ?
Ir1 C18 1.875(6) . ?
Ir1 C1 1.923(6) . ?
Ir1 P2 2.3576(16) . ?
Ir1 P1 2.3629(17) . ?
Ir1 P3 2.3805(19) . ?
P1 C1 1.751(6) . ?
P1 C6 1.860(6) . ?
P2 C19 1.822(6) . ?
P2 C31 1.828(6) . ?
P2 C25 1.830(6) . ?
P3 C37 1.830(6) . ?
P3 C49 1.840(6) . ?
P3 C43 1.844(6) . ?
O1 C18 1.167(7) . ?
C1 C2 1.521(8) . ?
C2 C4 1.500(9) . ?
C2 C3 1.517(9) . ?
C2 C5 1.533(10) . ?
C6 C7 1.517(9) . ?
C6 C11 1.530(8) . ?
C7 C8 1.520(9) . ?
C8 C9 1.538(9) . ?
C9 C10 1.514(10) . ?
C10 C11 1.527(9) . ?
C12 C13 1.391(9) . ?
C12 C17 1.403(9) . ?
C13 C14 1.386(10) . ?
C14 C15 1.381(10) . ?
C15 C16 1.391(10) . ?
C16 C17 1.382(10) . ?
C19 C24 1.385(9) . ?
C19 C20 1.400(9) . ?
C20 C21 1.386(9) . ?
C21 C22 1.402(10) . ?
C22 C23 1.356(10) . ?
C23 C24 1.405(8) . ?
C25 C30 1.399(9) . ?
C25 C26 1.400(8) . ?
C26 C27 1.377(9) . ?
C27 C28 1.380(9) . ?
C28 C29 1.374(9) . ?
C29 C30 1.390(9) . ?
C31 C36 1.384(8) . ?
C31 C32 1.395(8) . ?
C32 C33 1.387(8) . ?
C33 C34 1.381(9) . ?
C34 C35 1.375(9) . ?
C35 C36 1.390(8) . ?
C37 C42 1.390(9) . ?
C37 C38 1.405(8) . ?
C38 C39 1.384(9) . ?
C39 C40 1.361(11) . ?
C40 C41 1.384(10) . ?
C41 C42 1.389(9) . ?
C43 C44 1.384(9) . ?
C43 C48 1.394(8) . ?
C44 C45 1.395(9) . ?
C45 C46 1.376(10) . ?
C46 C47 1.371(10) . ?
C47 C48 1.393(9) . ?
C49 C54 1.364(9) . ?
C49 C50 1.407(9) . ?
C50 C51 1.387(9) . ?
C51 C52 1.382(11) . ?
C52 C53 1.371(9) . ?
C53 C54 1.390(8) . ?
C55 C56 1.484(11) . ?
C56 C61 1.390(11) . ?
C56 C57 1.405(12) . ?
C57 C58 1.362(12) . ?
C58 C59 1.361(12) . ?
C59 C60 1.370(12) . ?
C60 C61 1.387(11) . ?
C62 C63 1.27(2) . ?
C63 C64 1.381(15) . ?
C63 C65 1.392(16) 2_655 ?
C64 C65 1.340(16) . ?
C65 C63 1.392(16) 2_655 ?
C66 C67 1.384(14) . ?
C67 C72 1.355(12) . ?
C67 C68 1.487(13) . ?
C68 C69 1.338(11) . ?
C69 C70 1.472(13) . ?
C70 C71 1.291(13) . ?
C71 C72 1.395(13) . ?
