#------------------------------------------------------------------------------
#$Date: 2021-07-02 12:59:23 +0300 (Fri, 02 Jul 2021) $
#$Revision: 266908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563899.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_1563899
loop_
_publ_author_name
'Joseph, Benson'
'Saha, Koushik'
'Prakash, Rini'
'Nandi, Chandan'
'Roisnel, Thierry'
'Ghosh, Sundargopal'
_publ_section_title
;
 Chalcogenolato-bridged dinuclear half sandwich complexes of ruthenium and
 iridium
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              106
_journal_page_last               110
_journal_paper_doi               10.1016/j.ica.2018.08.005
_journal_volume                  483
_journal_year                    2018
_chemical_formula_sum            'C32 H40 Ir2 Te2'
_chemical_formula_weight         1064.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                94.407(3)
_cell_angle_beta                 90.634(3)
_cell_angle_gamma                99.151(3)
_cell_formula_units_Z            4
_cell_length_a                   11.2827(11)
_cell_length_b                   14.7702(14)
_cell_length_c                   19.3824(19)
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.62
_cell_volume                     3178.6(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    10.182
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.570
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         14556
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+37.2493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12689
_reflns_number_total             14556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compoun_5.CIF
_cod_data_source_block           sggf4
_cod_database_code               1563899
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.129
_shelx_estimated_absorpt_t_max   0.330
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8541(9) 0.7884(6) 0.4982(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.8947(7) 0.7177(6) 0.5360(4) 0.0330(18) Uani 1 1 d . . . . .
C3 C 0.8081(7) 0.6367(5) 0.5215(4) 0.0249(15) Uani 1 1 d . . . . .
C4 C 0.7150(7) 0.6574(6) 0.4782(3) 0.0261(16) Uani 1 1 d . . . . .
C5 C 0.7430(8) 0.7515(5) 0.4635(4) 0.0281(16) Uani 1 1 d . . . . .
C6 C 0.9230(12) 0.8847(7) 0.4958(6) 0.061(3) Uani 1 1 d . . . . .
H6A H 0.979282 0.885866 0.457570 0.092 Uiso 1 1 calc R U . . .
H6B H 0.967617 0.903339 0.539549 0.092 Uiso 1 1 calc R U . . .
H6C H 0.866621 0.927426 0.488528 0.092 Uiso 1 1 calc R U . . .
C7 C 1.0129(9) 0.7260(9) 0.5749(6) 0.056(3) Uani 1 1 d . . . . .
H7A H 1.004976 0.683003 0.611255 0.084 Uiso 1 1 calc R U . . .
H7B H 1.035498 0.788995 0.595861 0.084 Uiso 1 1 calc R U . . .
H7C H 1.074945 0.711355 0.542827 0.084 Uiso 1 1 calc R U . . .
C8 C 0.8184(10) 0.5428(6) 0.5447(5) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.737969 0.508917 0.551575 0.064 Uiso 1 1 calc R U . . .
H8B H 0.864931 0.549912 0.588319 0.064 Uiso 1 1 calc R U . . .
H8C H 0.858980 0.508825 0.509289 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6108(8) 0.5906(7) 0.4478(5) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.539839 0.621062 0.446140 0.058 Uiso 1 1 calc R U . . .
H9B H 0.594636 0.538438 0.476535 0.058 Uiso 1 1 calc R U . . .
H9C H 0.629512 0.568516 0.400858 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6749(11) 0.8015(7) 0.4153(5) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.703917 0.792925 0.368108 0.071 Uiso 1 1 calc R U . . .
H10B H 0.687470 0.867239 0.430354 0.071 Uiso 1 1 calc R U . . .
H10C H 0.589019 0.776762 0.415989 0.071 Uiso 1 1 calc R U . . .
C11A C 0.3531(10) 0.8497(7) 0.7647(6) 0.026(2) Uani 0.5 1 d G U P A 1
C12A C 0.3634(9) 0.9187(8) 0.7170(5) 0.0219(19) Uani 0.5 1 d G U P A 1
C13A C 0.4660(11) 0.9850(7) 0.7368(6) 0.0225(19) Uani 0.5 1 d G U P A 1
C14A C 0.5192(10) 0.9568(9) 0.7966(6) 0.024(2) Uani 0.5 1 d G U P A 1
C15A C 0.4495(12) 0.8732(9) 0.8139(6) 0.0252(19) Uani 0.5 1 d G U P A 1
C16A C 0.2634(17) 0.7622(15) 0.7660(12) 0.046(3) Uani 0.5 1 d . U P A 1
H16A H 0.204438 0.758831 0.727970 0.070 Uiso 0.5 1 calc R U P A 1
H16B H 0.305379 0.708990 0.760591 0.070 Uiso 0.5 1 calc R U P A 1
H16C H 0.222123 0.762099 0.810210 0.070 Uiso 0.5 1 calc R U P A 1
C17A C 0.270(2) 0.916(2) 0.6614(12) 0.059(4) Uani 0.5 1 d . U P A 1
H17A H 0.291838 0.968964 0.633645 0.089 Uiso 0.5 1 calc R U P A 1
H17B H 0.265472 0.859074 0.631681 0.089 Uiso 0.5 1 calc R U P A 1
H17C H 0.192168 0.919385 0.682381 0.089 Uiso 0.5 1 calc R U P A 1
C18A C 0.498(2) 1.0719(15) 0.7022(11) 0.054(4) Uani 0.5 1 d . U P A 1
H18A H 0.572113 1.107392 0.723789 0.081 Uiso 0.5 1 calc R U P A 1
H18B H 0.511551 1.057302 0.652965 0.081 Uiso 0.5 1 calc R U P A 1
H18C H 0.433085 1.108228 0.707086 0.081 Uiso 0.5 1 calc R U P A 1
C19A C 0.626(3) 1.0133(19) 0.8396(13) 0.053(4) Uani 0.5 1 d . U P A 1
H19A H 0.657928 1.067951 0.815886 0.079 Uiso 0.5 1 calc R U P A 1
H19B H 0.598389 1.032317 0.885417 0.079 Uiso 0.5 1 calc R U P A 1
H19C H 0.688856 0.975477 0.844595 0.079 Uiso 0.5 1 calc R U P A 1
C20A C 0.475(2) 0.8276(16) 0.8812(11) 0.040(3) Uani 0.5 1 d . U P A 1
H20A H 0.417470 0.770772 0.883766 0.060 Uiso 0.5 1 calc R U P A 1
H20B H 0.556764 0.813186 0.880599 0.060 Uiso 0.5 1 calc R U P A 1
H20C H 0.466500 0.870034 0.921598 0.060 Uiso 0.5 1 calc R U P A 1
C11B C 0.3682(11) 0.8299(7) 0.7831(6) 0.025(2) Uani 0.5 1 d G U P A 2
C12B C 0.3410(10) 0.8776(9) 0.7256(5) 0.029(2) Uani 0.5 1 d G U P A 2
C13B C 0.4233(12) 0.9612(8) 0.7272(6) 0.0269(19) Uani 0.5 1 d G U P A 2
C14B C 0.5014(11) 0.9651(8) 0.7857(7) 0.026(2) Uani 0.5 1 d G U P A 2
C15B C 0.4673(12) 0.8840(9) 0.8202(6) 0.0245(19) Uani 0.5 1 d G U P A 2
C16B C 0.2974(18) 0.7344(14) 0.8055(12) 0.046(3) Uani 0.5 1 d . . P A 2
H16D H 0.262918 0.696436 0.764158 0.070 Uiso 0.5 1 calc R U P A 2
H16E H 0.232832 0.746247 0.836635 0.070 Uiso 0.5 1 calc R U P A 2
H16F H 0.352989 0.701850 0.829248 0.070 Uiso 0.5 1 calc R U P A 2
C17B C 0.234(2) 0.8403(19) 0.6769(12) 0.059(4) Uani 0.5 1 d . . P A 2
H17D H 0.229381 0.882348 0.640582 0.089 Uiso 0.5 1 calc R U P A 2
H17E H 0.243244 0.779520 0.655769 0.089 Uiso 0.5 1 calc R U P A 2
H17F H 0.159495 0.835028 0.703231 0.089 Uiso 0.5 1 calc R U P A 2
C18B C 0.418(2) 1.0358(15) 0.6784(11) 0.054(4) Uani 0.5 1 d . . P A 2
H18D H 0.484080 1.086498 0.689687 0.081 Uiso 0.5 1 calc R U P A 2
H18E H 0.424847 1.010561 0.630659 0.081 Uiso 0.5 1 calc R U P A 2
H18F H 0.341181 1.058509 0.683419 0.081 Uiso 0.5 1 calc R U P A 2
C19B C 0.611(3) 1.0337(18) 0.8119(13) 0.053(4) Uani 0.5 1 d . . P A 2
H19D H 0.622384 1.085562 0.782721 0.079 Uiso 0.5 1 calc R U P A 2
H19E H 0.598611 1.056225 0.859766 0.079 Uiso 0.5 1 calc R U P A 2
H19F H 0.682174 1.003419 0.810142 0.079 Uiso 0.5 1 calc R U P A 2
C20B C 0.519(2) 0.8640(16) 0.8884(11) 0.040(3) Uani 0.5 1 d . . P A 2
H20D H 0.587242 0.912181 0.902525 0.060 Uiso 0.5 1 calc R U P A 2
H20E H 0.457658 0.862514 0.923618 0.060 Uiso 0.5 1 calc R U P A 2
H20F H 0.547059 0.804265 0.883208 0.060 Uiso 0.5 1 calc R U P A 2
Ir1 Ir 0.72382(2) 0.74225(2) 0.57814(2) 0.01891(6) Uani 1 1 d . . . . .
Ir2 Ir 0.52735(2) 0.84547(2) 0.71560(2) 0.02009(7) Uani 1 1 d . . . . .
C21 C 0.8661(6) 0.9163(5) 0.7204(4) 0.0238(14) Uani 1 1 d . . . A 3
C22 C 0.9481(8) 0.9968(6) 0.7246(5) 0.038(2) Uani 1 1 d . . . A 3
H22 H 0.938409 1.044124 0.695507 0.045 Uiso 1 1 calc R U . A 3
C23 C 1.0449(9) 1.0085(7) 0.7713(7) 0.054(3) Uani 1 1 d . . . A 3
H23 H 1.100967 1.063982 0.773984 0.065 Uiso 1 1 calc R U . A 3
C24 C 1.0600(9) 0.9405(7) 0.8138(6) 0.050(3) Uani 1 1 d . . . A 3
H24 H 1.125800 0.949160 0.845891 0.060 Uiso 1 1 calc R U . A 3
C25 C 0.9789(8) 0.8596(7) 0.8094(4) 0.0367(19) Uani 1 1 d . . . A 3
H25 H 0.989192 0.812474 0.838587 0.044 Uiso 1 1 calc R U . A 3
C26 C 0.8832(7) 0.8470(6) 0.7630(4) 0.0313(17) Uani 1 1 d . . . A 3
H26 H 0.828518 0.790754 0.759975 0.038 Uiso 1 1 calc R U . A 3
C31 C 0.4107(7) 0.7707(5) 0.5347(4) 0.0261(15) Uani 1 1 d . . . A 3
C32 C 0.3326(7) 0.7106(7) 0.4896(5) 0.039(2) Uani 1 1 d . . . A 3
H32 H 0.321208 0.646304 0.494544 0.047 Uiso 1 1 calc R U . A 3
C33 C 0.2711(8) 0.7454(8) 0.4371(5) 0.047(2) Uani 1 1 d . . . A 3
H33 H 0.217774 0.704110 0.406623 0.056 Uiso 1 1 calc R U . A 3
C34 C 0.2862(9) 0.8370(8) 0.4289(5) 0.048(2) Uani 1 1 d . . . A 3
H34 H 0.244619 0.859750 0.392797 0.058 Uiso 1 1 calc R U . A 3
C35 C 0.3637(10) 0.8974(8) 0.4743(5) 0.050(3) Uani 1 1 d . . . A 3
H35 H 0.374150 0.961626 0.469435 0.061 Uiso 1 1 calc R U . A 3
C36 C 0.4253(9) 0.8642(7) 0.5263(5) 0.041(2) Uani 1 1 d . . . A 3
H36 H 0.478298 0.905927 0.556657 0.049 Uiso 1 1 calc R U . A 3
Te1 Te 0.71837(4) 0.89952(3) 0.64687(2) 0.02107(11) Uani 0.9710(12) 1 d . U P A
3
Te2 Te 0.50046(4) 0.71436(3) 0.61562(2) 0.02130(11) Uani 0.9710(12) 1 d . U P A
3
Te1' Te 0.7173(13) 0.7768(10) 0.7091(6) 0.015(3) Uani 0.0290(12) 1 d . U P A 4
Te2' Te 0.5696(15) 0.8607(11) 0.5819(7) 0.021(3) Uani 0.0290(12) 1 d . U P A 4
C51 C 0.9700(7) 0.5468(6) 0.2916(4) 0.0266(15) Uani 1 1 d . . . . .
C52 C 1.0102(7) 0.6455(6) 0.2917(4) 0.0275(16) Uani 1 1 d . . . . .
C53 C 1.0951(7) 0.6609(5) 0.2384(4) 0.0255(15) Uani 1 1 d . . . . .
C54 C 1.1055(7) 0.5740(5) 0.2039(4) 0.0243(14) Uani 1 1 d . . . . .
C55 C 1.0327(7) 0.5021(5) 0.2368(4) 0.0269(15) Uani 1 1 d . . . . .
C56 C 0.8868(9) 0.5007(8) 0.3436(5) 0.050(3) Uani 1 1 d . . . . .
H56A H 0.851116 0.439004 0.324276 0.075 Uiso 1 1 calc R U . . .
H56B H 0.823046 0.537275 0.354017 0.075 Uiso 1 1 calc R U . . .
H56C H 0.932304 0.495955 0.386164 0.075 Uiso 1 1 calc R U . . .
C57 C 0.9708(9) 0.7160(7) 0.3425(5) 0.045(2) Uani 1 1 d . . . . .
H57A H 1.017319 0.719283 0.385915 0.067 Uiso 1 1 calc R U . . .
H57B H 0.885246 0.698516 0.351486 0.067 Uiso 1 1 calc R U . . .
H57C H 0.984190 0.776196 0.323399 0.067 Uiso 1 1 calc R U . . .
C58 C 1.1712(8) 0.7504(6) 0.2268(5) 0.038(2) Uani 1 1 d . . . . .
H58A H 1.246707 0.756455 0.253558 0.057 Uiso 1 1 calc R U . . .
H58B H 1.128440 0.801021 0.241839 0.057 Uiso 1 1 calc R U . . .
H58C H 1.188522 0.752630 0.177506 0.057 Uiso 1 1 calc R U . . .
C59 C 1.1866(7) 0.5576(6) 0.1448(4) 0.0307(17) Uani 1 1 d . . . . .
H59A H 1.191684 0.608413 0.114775 0.046 Uiso 1 1 calc R U . . .
H59B H 1.154152 0.499723 0.118116 0.046 Uiso 1 1 calc R U . . .
H59C H 1.266905 0.553852 0.163050 0.046 Uiso 1 1 calc R U . . .
C60 C 1.0288(8) 0.4008(6) 0.2226(5) 0.0383(19) Uani 1 1 d . . . . .
H60A H 1.036490 0.386181 0.172810 0.057 Uiso 1 1 calc R U . . .
H60B H 0.952301 0.368183 0.237875 0.057 Uiso 1 1 calc R U . . .
H60C H 1.095195 0.381463 0.247728 0.057 Uiso 1 1 calc R U . . .
C61 C 0.6570(10) 0.7096(6) -0.0405(5) 0.042(2) Uani 1 1 d . . . . .
C62 C 0.5440(9) 0.6812(5) -0.0061(5) 0.038(2) Uani 1 1 d . . . . .
C63 C 0.5395(7) 0.7460(5) 0.0534(4) 0.0317(18) Uani 1 1 d . . . . .
C64 C 0.6442(7) 0.8157(5) 0.0519(4) 0.0237(14) Uani 1 1 d . . . . .
C65 C 0.7154(8) 0.7944(6) -0.0050(4) 0.0313(17) Uani 1 1 d . . . . .
C66 C 0.6976(13) 0.6688(9) -0.1087(5) 0.065(4) Uani 1 1 d . . . . .
H66A H 0.678476 0.705469 -0.146126 0.098 Uiso 1 1 calc R U . . .
H66B H 0.656149 0.605385 -0.117737 0.098 Uiso 1 1 calc R U . . .
H66C H 0.784517 0.669171 -0.106327 0.098 Uiso 1 1 calc R U . . .
C67 C 0.4501(12) 0.6032(6) -0.0295(7) 0.071(4) Uani 1 1 d . . . . .
H67A H 0.404573 0.581316 0.010399 0.106 Uiso 1 1 calc R U . . .
H67B H 0.487629 0.553211 -0.051481 0.106 Uiso 1 1 calc R U . . .
H67C H 0.395809 0.623190 -0.062882 0.106 Uiso 1 1 calc R U . . .
C68 C 0.4368(8) 0.7458(7) 0.1006(6) 0.047(2) Uani 1 1 d . . . . .
H68A H 0.379742 0.782122 0.082398 0.071 Uiso 1 1 calc R U . . .
H68B H 0.466100 0.772679 0.146614 0.071 Uiso 1 1 calc R U . . .
H68C H 0.396618 0.682407 0.103909 0.071 Uiso 1 1 calc R U . . .
C69 C 0.6709(9) 0.8992(6) 0.1018(5) 0.040(2) Uani 1 1 d . . . . .
H69A H 0.757908 0.919743 0.105298 0.060 Uiso 1 1 calc R U . . .
H69B H 0.640762 0.884032 0.147451 0.060 Uiso 1 1 calc R U . . .
H69C H 0.631628 0.948370 0.085463 0.060 Uiso 1 1 calc R U . . .
C70 C 0.8246(9) 0.8526(8) -0.0295(6) 0.049(3) Uani 1 1 d . . . . .
H70A H 0.802749 0.884817 -0.068972 0.074 Uiso 1 1 calc R U . . .
H70B H 0.883975 0.813583 -0.043778 0.074 Uiso 1 1 calc R U . . .
H70C H 0.858780 0.897730 0.008039 0.074 Uiso 1 1 calc R U . . .
C71 C 1.0253(8) 0.7278(8) 0.0437(4) 0.042(2) Uani 1 1 d . . . . .
C72 C 1.0300(8) 0.8095(8) 0.0842(5) 0.045(2) Uani 1 1 d . . . . .
H72 H 0.977168 0.812155 0.121828 0.054 Uiso 1 1 calc R U . . .
C73 C 1.1101(10) 0.8884(9) 0.0713(6) 0.059(3) Uani 1 1 d . . . . .
H73 H 1.111740 0.944178 0.099406 0.071 Uiso 1 1 calc R U . . .
C74 C 1.1871(11) 0.8832(13) 0.0164(9) 0.085(5) Uani 1 1 d . . . . .
H74 H 1.243519 0.935610 0.007274 0.102 Uiso 1 1 calc R U . . .
C75 C 1.1824(13) 0.8027(15) -0.0249(8) 0.097(7) Uani 1 1 d . . . . .
H75 H 1.233290 0.800359 -0.063547 0.117 Uiso 1 1 calc R U . . .
C76 C 1.1047(12) 0.7259(12) -0.0105(6) 0.075(4) Uani 1 1 d . . . . .
H76 H 1.104972 0.670029 -0.038264 0.090 Uiso 1 1 calc R U . . .
C81 C 0.5919(7) 0.6060(5) 0.2378(4) 0.0272(16) Uani 1 1 d . . . . .
C82 C 0.5774(8) 0.5108(5) 0.2321(4) 0.0332(18) Uani 1 1 d . . . . .
H82 H 0.636827 0.480547 0.210238 0.040 Uiso 1 1 calc R U . . .
C83 C 0.4767(9) 0.4596(7) 0.2583(5) 0.044(2) Uani 1 1 d . . . . .
H83 H 0.468362 0.394405 0.254441 0.053 Uiso 1 1 calc R U . . .
C84 C 0.3879(9) 0.5016(8) 0.2899(5) 0.049(3) Uani 1 1 d . . . . .
H84 H 0.319286 0.465808 0.307738 0.059 Uiso 1 1 calc R U . . .
C85 C 0.4007(8) 0.5958(8) 0.2951(5) 0.046(2) Uani 1 1 d . . . . .
H85 H 0.340126 0.625767 0.316089 0.055 Uiso 1 1 calc R U . . .
C86 C 0.5023(7) 0.6474(6) 0.2698(4) 0.0324(17) Uani 1 1 d . . . . .
H86 H 0.510713 0.712652 0.274343 0.039 Uiso 1 1 calc R U . . .
Ir3 Ir 0.91578(2) 0.59050(2) 0.19209(2) 0.02139(7) Uani 1 1 d . . . . .
Ir4 Ir 0.69641(3) 0.67696(2) 0.06535(2) 0.02256(7) Uani 1 1 d . . . . .
Te3 Te 0.89586(5) 0.60911(4) 0.05971(3) 0.03417(13) Uani 1 1 d . . . . .
Te4 Te 0.74484(4) 0.68953(3) 0.19732(2) 0.01920(9) Uani 1 1 d . . . . .
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
C5 C1 C2 109.2(7) . .
C5 C1 C6 126.7(10) . .
C2 C1 C6 124.1(10) . .
C5 C1 Ir1 72.6(4) . .
C2 C1 Ir1 69.2(4) . .
C6 C1 Ir1 125.6(6) . .
C3 C2 C1 106.2(7) . .
C3 C2 C7 127.3(9) . .
C1 C2 C7 126.1(9) . .
C3 C2 Ir1 71.3(4) . .
C1 C2 Ir1 72.4(5) . .
C7 C2 Ir1 127.0(6) . .
C4 C3 C2 109.0(7) . .
C4 C3 C8 125.8(8) . .
C2 C3 C8 125.2(8) . .
C4 C3 Ir1 72.4(4) . .
C2 C3 Ir1 70.5(4) . .
C8 C3 Ir1 126.2(5) . .
C3 C4 C5 108.6(7) . .
C3 C4 C9 126.1(8) . .
C5 C4 C9 125.1(8) . .
C3 C4 Ir1 69.9(4) . .
C5 C4 Ir1 72.6(4) . .
C9 C4 Ir1 127.5(5) . .
C1 C5 C4 107.1(7) . .
C1 C5 C10 125.6(8) . .
C4 C5 C10 127.1(8) . .
C1 C5 Ir1 70.2(4) . .
C4 C5 Ir1 70.2(4) . .
C10 C5 Ir1 128.7(5) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
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 . .
C15A C11A C12A 108.0 . .
C15A C11A C16A 122.2(13) . .
C12A C11A C16A 129.8(13) . .
C15A C11A Ir2 68.8(5) . .
C12A C11A Ir2 74.9(5) . .
C16A C11A Ir2 119.6(10) . .
C11A C12A C13A 108.0 . .
C11A C12A C17A 120.7(14) . .
C13A C12A C17A 131.1(14) . .
C11A C12A Ir2 68.3(5) . .
C13A C12A Ir2 71.9(5) . .
C17A C12A Ir2 128.3(11) . .
C12A C13A C14A 108.0 . .
C12A C13A C18A 122.9(13) . .
C14A C13A C18A 128.8(13) . .
C12A C13A Ir2 72.0(5) . .
C14A C13A Ir2 68.2(5) . .
C18A C13A Ir2 130.2(11) . .
C15A C14A C13A 108.0 . .
C15A C14A C19A 126.2(13) . .
C13A C14A C19A 125.4(13) . .
C15A C14A Ir2 68.9(5) . .
C13A C14A Ir2 74.9(5) . .
C19A C14A Ir2 126.9(13) . .
C14A C15A C11A 108.0 . .
C14A C15A C20A 121.8(12) . .
C11A C15A C20A 129.8(12) . .
C14A C15A Ir2 73.0(5) . .
C11A C15A Ir2 73.1(5) . .
C20A C15A Ir2 124.8(11) . .
C11A C16A H16A 109.5 . .
C11A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C11A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C12A C17A H17A 109.5 . .
C12A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C12A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C13A C18A H18A 109.5 . .
C13A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C13A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C14A C19A H19A 109.5 . .
C14A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C14A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C15A C20A H20A 109.5 . .
C15A C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
C15A C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C12B C11B C15B 108.0 . .
C12B C11B C16B 126.9(12) . .
C15B C11B C16B 125.0(12) . .
C12B C11B Ir2 71.8(5) . .
C15B C11B Ir2 70.6(5) . .
C16B C11B Ir2 125.4(10) . .
C11B C12B C13B 108.0 . .
C11B C12B C17B 121.3(14) . .
C13B C12B C17B 130.6(14) . .
C11B C12B Ir2 71.1(5) . .
C13B C12B Ir2 70.9(5) . .
C17B C12B Ir2 126.4(10) . .
C12B C13B C14B 108.0 . .
C12B C13B C18B 124.6(14) . .
C14B C13B C18B 127.1(14) . .
C12B C13B Ir2 72.0(5) . .
C14B C13B Ir2 70.6(5) . .
C18B C13B Ir2 127.8(11) . .
C15B C14B C13B 108.0 . .
C15B C14B C19B 119.4(14) . .
C13B C14B C19B 132.5(14) . .
C15B C14B Ir2 71.3(5) . .
C13B C14B Ir2 72.0(5) . .
C19B C14B Ir2 119.0(14) . .
C11B C15B C14B 108.0 . .
C11B C15B C20B 126.2(13) . .
C14B C15B C20B 125.6(13) . .
C11B C15B Ir2 72.1(5) . .
C14B C15B Ir2 71.1(5) . .
C20B C15B Ir2 127.2(12) . .
C11B C16B H16D 109.5 . .
C11B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C11B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C12B C17B H17D 109.5 . .
C12B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C12B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C13B C18B H18D 109.5 . .
C13B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C13B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C14B C19B H19D 109.5 . .
C14B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C14B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C15B C20B H20D 109.5 . .
C15B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C15B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C2 Ir1 C3 38.2(3) . .
C2 Ir1 C4 63.8(3) . .
C3 Ir1 C4 37.7(3) . .
C2 Ir1 C1 38.5(3) . .
C3 Ir1 C1 62.9(3) . .
C4 Ir1 C1 62.3(3) . .
C2 Ir1 C5 63.9(3) . .
C3 Ir1 C5 62.9(3) . .
C4 Ir1 C5 37.3(3) . .
C1 Ir1 C5 37.2(3) . .
C2 Ir1 Te1' 116.9(4) . .
C3 Ir1 Te1' 127.9(4) . .
C4 Ir1 Te1' 157.5(4) . .
C1 Ir1 Te1' 133.8(4) . .
C5 Ir1 Te1' 165.2(4) . .
C2 Ir1 Te1 117.5(2) . .
C3 Ir1 Te1 155.7(2) . .
C4 Ir1 Te1 150.0(2) . .
C1 Ir1 Te1 99.2(2) . .
C5 Ir1 Te1 113.80(19) . .
C2 Ir1 Te2 161.1(2) . .
C3 Ir1 Te2 122.9(2) . .
C4 Ir1 Te2 101.9(2) . .
C1 Ir1 Te2 147.6(3) . .
C5 Ir1 Te2 113.0(2) . .
Te1 Ir1 Te2 81.145(17) . .
C2 Ir1 Te2' 142.7(4) . .
C3 Ir1 Te2' 150.0(4) . .
C4 Ir1 Te2' 112.5(4) . .
C1 Ir1 Te2' 105.0(4) . .
C5 Ir1 Te2' 90.6(4) . .
Te1' Ir1 Te2' 80.9(4) . .
C15A Ir2 C14A 38.1(2) . .
C15A Ir2 C11A 38.1(2) . .
C14A Ir2 C11A 63.0(3) . .
C14B Ir2 C15B 37.6(2) . .
C14B Ir2 C13B 37.4(2) . .
C15B Ir2 C13B 62.5(3) . .
C14B Ir2 C11B 62.5(3) . .
C15B Ir2 C11B 37.4(2) . .
C13B Ir2 C11B 62.2(2) . .
C14B Ir2 C12B 62.3(2) . .
C15B Ir2 C12B 62.3(2) . .
C13B Ir2 C12B 37.15(17) . .
C11B Ir2 C12B 37.11(18) . .
C15A Ir2 C13A 62.4(3) . .
C14A Ir2 C13A 36.86(18) . .
C11A Ir2 C13A 61.6(2) . .
C15A Ir2 C12A 62.4(2) . .
C14A Ir2 C12A 61.6(2) . .
C11A Ir2 C12A 36.83(16) . .
C13A Ir2 C12A 36.19(15) . .
C22 C21 C26 118.9(7) . .
C22 C21 Te1 119.3(6) . .
C26 C21 Te1 121.9(5) . .
C21 C22 C23 120.1(9) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.6(9) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 119.6(9) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 120.3(9) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C21 120.5(8) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
C36 C31 C32 118.8(8) . .
C36 C31 Te2 122.9(6) . .
C32 C31 Te2 118.3(6) . .
C31 C32 C33 119.7(9) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 121.2(9) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C35 119.1(9) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C36 C35 C34 120.4(10) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 120.7(9) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C21 Te1 Ir2 105.82(19) . .
C21 Te1 Ir1 105.1(2) . .
Ir2 Te1 Ir1 96.110(18) . .
C31 Te2 Ir1 102.4(2) . .
C31 Te2 Ir2 103.69(19) . .
Ir1 Te2 Ir2 95.444(17) . .
Ir2 Te1' Ir1 99.3(5) . .
Ir1 Te2' Ir2 93.2(5) . .
C52 C51 C55 107.4(7) . .
C52 C51 C56 125.2(7) . .
C55 C51 C56 127.2(8) . .
C52 C51 Ir3 72.1(4) . .
C55 C51 Ir3 71.4(4) . .
C56 C51 Ir3 125.9(6) . .
C53 C52 C51 108.2(6) . .
C53 C52 C57 127.5(8) . .
C51 C52 C57 124.3(8) . .
C53 C52 Ir3 73.0(4) . .
C51 C52 Ir3 69.5(4) . .
C57 C52 Ir3 125.4(5) . .
C52 C53 C54 107.9(7) . .
C52 C53 C58 125.9(7) . .
C54 C53 C58 125.8(7) . .
C52 C53 Ir3 70.1(4) . .
C54 C53 Ir3 69.1(4) . .
C58 C53 Ir3 132.1(6) . .
C53 C54 C55 109.9(7) . .
C53 C54 C59 126.1(7) . .
C55 C54 C59 123.9(7) . .
C53 C54 Ir3 73.8(4) . .
C55 C54 Ir3 71.4(4) . .
C59 C54 Ir3 124.7(5) . .
C54 C55 C51 106.5(7) . .
C54 C55 C60 127.3(7) . .
C51 C55 C60 126.0(7) . .
C54 C55 Ir3 70.7(4) . .
C51 C55 Ir3 69.9(4) . .
C60 C55 Ir3 128.1(6) . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C55 C60 H60A 109.5 . .
C55 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C55 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C65 C61 C62 107.9(8) . .
C65 C61 C66 124.2(10) . .
C62 C61 C66 127.1(10) . .
C65 C61 Ir4 74.0(5) . .
C62 C61 Ir4 70.9(5) . .
C66 C61 Ir4 129.0(6) . .
C63 C62 C61 107.2(7) . .
C63 C62 C67 126.5(11) . .
C61 C62 C67 126.3(10) . .
C63 C62 Ir4 70.4(4) . .
C61 C62 Ir4 70.3(5) . .
C67 C62 Ir4 126.3(6) . .
C64 C63 C62 107.2(8) . .
C64 C63 C68 127.2(8) . .
C62 C63 C68 125.1(8) . .
C64 C63 Ir4 73.2(4) . .
C62 C63 Ir4 71.2(5) . .
C68 C63 Ir4 127.1(6) . .
C65 C64 C63 109.6(7) . .
C65 C64 C69 125.6(8) . .
C63 C64 C69 124.8(8) . .
C65 C64 Ir4 72.5(4) . .
C63 C64 Ir4 69.0(4) . .
C69 C64 Ir4 126.2(6) . .
C64 C65 C61 107.9(8) . .
C64 C65 C70 127.1(8) . .
C61 C65 C70 124.6(9) . .
C64 C65 Ir4 71.1(4) . .
C61 C65 Ir4 68.5(5) . .
C70 C65 Ir4 130.7(6) . .
C61 C66 H66A 109.5 . .
C61 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C61 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C62 C67 H67A 109.5 . .
C62 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C62 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C63 C68 H68A 109.5 . .
C63 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C63 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C64 C69 H69A 109.5 . .
C64 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C64 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C65 C70 H70A 109.5 . .
C65 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C65 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C76 117.6(11) . .
C72 C71 Te3 122.0(6) . .
C76 C71 Te3 120.4(10) . .
C71 C72 C73 121.9(10) . .
C71 C72 H72 119.0 . .
C73 C72 H72 119.0 . .
C74 C73 C72 118.3(14) . .
C74 C73 H73 120.8 . .
C72 C73 H73 120.8 . .
C75 C74 C73 120.4(14) . .
C75 C74 H74 119.8 . .
C73 C74 H74 119.8 . .
C76 C75 C74 120.1(12) . .
C76 C75 H75 119.9 . .
C74 C75 H75 119.9 . .
C75 C76 C71 121.5(15) . .
C75 C76 H76 119.2 . .
C71 C76 H76 119.2 . .
C82 C81 C86 117.9(8) . .
C82 C81 Te4 122.2(6) . .
C86 C81 Te4 119.9(6) . .
C81 C82 C83 120.3(9) . .
C81 C82 H82 119.8 . .
C83 C82 H82 119.8 . .
C82 C83 C84 121.3(9) . .
C82 C83 H83 119.4 . .
C84 C83 H83 119.4 . .
C85 C84 C83 118.9(9) . .
C85 C84 H84 120.6 . .
C83 C84 H84 120.6 . .
C84 C85 C86 120.0(9) . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C85 C86 C81 121.6(9) . .
C85 C86 H86 119.2 . .
C81 C86 H86 119.2 . .
C51 Ir3 C54 63.6(3) . .
C51 Ir3 C55 38.6(3) . .
C54 Ir3 C55 37.9(3) . .
C51 Ir3 C52 38.5(3) . .
C54 Ir3 C52 62.6(3) . .
C55 Ir3 C52 63.9(3) . .
C51 Ir3 C53 63.1(3) . .
C54 Ir3 C53 37.1(3) . .
C55 Ir3 C53 62.9(3) . .
C52 Ir3 C53 36.9(3) . .
C51 Ir3 Te4 115.39(19) . .
C54 Ir3 Te4 152.00(19) . .
C55 Ir3 Te4 153.5(2) . .
C52 Ir3 Te4 98.48(19) . .
C53 Ir3 Te4 115.52(19) . .
C51 Ir3 Te3 162.5(2) . .
C54 Ir3 Te3 102.3(2) . .
C55 Ir3 Te3 123.9(2) . .
C52 Ir3 Te3 146.2(2) . .
C53 Ir3 Te3 112.7(2) . .
Te4 Ir3 Te3 82.004(17) . .
C63 Ir4 C61 64.4(3) . .
C63 Ir4 C62 38.4(3) . .
C61 Ir4 C62 38.7(4) . .
C63 Ir4 C64 37.8(3) . .
C61 Ir4 C64 62.4(3) . .
C62 Ir4 C64 62.8(3) . .
C63 Ir4 C65 63.0(3) . .
C61 Ir4 C65 37.5(3) . .
C62 Ir4 C65 63.1(3) . .
C64 Ir4 C65 36.5(3) . .
C63 Ir4 Te4 105.8(2) . .
C61 Ir4 Te4 163.3(2) . .
C62 Ir4 Te4 139.6(3) . .
C64 Ir4 Te4 101.33(19) . .
C65 Ir4 Te4 126.7(2) . .
C63 Ir4 Te3 169.8(2) . .
C61 Ir4 Te3 106.3(3) . .
C62 Ir4 Te3 136.2(3) . .
C64 Ir4 Te3 135.3(2) . .
C65 Ir4 Te3 107.2(2) . .
Te4 Ir4 Te3 82.179(16) . .
C71 Te3 Ir4 102.1(2) . .
C71 Te3 Ir3 103.9(2) . .
Ir4 Te3 Ir3 96.469(19) . .
C81 Te4 Ir4 103.13(19) . .
C81 Te4 Ir3 106.3(2) . .
Ir4 Te4 Ir3 97.056(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.425(13) .
C1 C2 1.447(13) .
C1 C6 1.514(12) .
C1 Ir1 2.218(8) .
C2 C3 1.428(11) .
C2 C7 1.508(13) .
C2 Ir1 2.175(8) .
C3 C4 1.422(11) .
C3 C8 1.511(11) .
C3 Ir1 2.185(7) .
C4 C5 1.427(11) .
C4 C9 1.493(11) .
C4 Ir1 2.217(7) .
C5 C10 1.510(12) .
C5 Ir1 2.248(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11A C15A 1.4200 .
C11A C12A 1.4200 .
C11A C16A 1.51(2) .
C11A Ir2 2.201(12) .
C12A C13A 1.4200 .
C12A C17A 1.49(2) .
C12A Ir2 2.287(11) .
C13A C14A 1.4200 .
C13A C18A 1.49(2) .
C13A Ir2 2.285(11) .
C14A C15A 1.4200 .
C14A C19A 1.55(3) .
C14A Ir2 2.199(14) .
C15A C20A 1.56(2) .
C15A Ir2 2.145(15) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C11B C12B 1.4200 .
C11B C15B 1.4200 .
C11B C16B 1.60(2) .
C11B Ir2 2.227(12) .
C12B C13B 1.4200 .
C12B C17B 1.53(2) .
C12B Ir2 2.236(12) .
C13B C14B 1.4200 .
C13B C18B 1.51(2) .
C13B Ir2 2.222(12) .
C14B C15B 1.4200 .
C14B C19B 1.52(3) .
C14B Ir2 2.204(14) .
C15B C20B 1.51(2) .
C15B Ir2 2.207(15) .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
Ir1 Te1' 2.555(12) .
Ir1 Te1 2.5973(5) .
Ir1 Te2 2.6086(6) .
Ir1 Te2' 2.655(15) .
Ir2 Te1' 2.513(14) .
Ir2 Te1 2.5956(6) .
C21 C22 1.382(11) .
C21 C26 1.400(11) .
C21 Te1 2.152(7) .
C22 C23 1.392(14) .
C22 H22 0.9500 .
C23 C24 1.376(16) .
C23 H23 0.9500 .
C24 C25 1.380(14) .
C24 H24 0.9500 .
C25 C26 1.377(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.387(12) .
C31 C32 1.393(11) .
C31 Te2 2.148(8) .
C32 C33 1.400(13) .
C32 H32 0.9500 .
C33 C34 1.360(16) .
C33 H33 0.9500 .
C34 C35 1.395(14) .
C34 H34 0.9500 .
C35 C36 1.381(13) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C51 C52 1.456(12) .
C51 C55 1.457(11) .
C51 C56 1.510(12) .
C51 Ir3 2.192(7) .
C52 C53 1.422(11) .
C52 C57 1.501(11) .
C52 Ir3 2.227(7) .
C53 C54 1.423(10) .
C53 C58 1.492(11) .
C53 Ir3 2.265(7) .
C54 C55 1.432(11) .
C54 C59 1.503(10) .
C54 Ir3 2.204(7) .
C55 C60 1.494(11) .
C55 Ir3 2.212(7) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C65 1.439(13) .
C61 C62 1.461(15) .
C61 C66 1.517(12) .
C61 Ir4 2.199(9) .
C62 C63 1.449(12) .
C62 C67 1.475(12) .
C62 Ir4 2.208(8) .
C63 C64 1.441(11) .
C63 C68 1.484(13) .
C63 Ir4 2.197(8) .
C64 C65 1.416(11) .
C64 C69 1.496(10) .
C64 Ir4 2.254(7) .
C65 C70 1.491(13) .
C65 Ir4 2.272(8) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.382(15) .
C71 C76 1.390(13) .
C71 Te3 2.140(11) .
C72 C73 1.397(15) .
C72 H72 0.9500 .
C73 C74 1.386(18) .
C73 H73 0.9500 .
C74 C75 1.38(2) .
C74 H74 0.9500 .
C75 C76 1.37(2) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C81 C82 1.385(11) .
C81 C86 1.390(11) .
C81 Te4 2.149(8) .
C82 C83 1.385(12) .
C82 H82 0.9500 .
C83 C84 1.385(16) .
C83 H83 0.9500 .
C84 C85 1.371(15) .
C84 H84 0.9500 .
C85 C86 1.388(12) .
C85 H85 0.9500 .
C86 H86 0.9500 .
Ir3 Te4 2.5977(5) .
Ir3 Te3 2.6125(6) .
Ir4 Te4 2.5961(6) .
Ir4 Te3 2.6050(6) .
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
C5 C1 C2 C3 1.9(8) . . . .
C6 C1 C2 C3 -176.6(8) . . . .
Ir1 C1 C2 C3 63.7(5) . . . .
C5 C1 C2 C7 174.8(8) . . . .
C6 C1 C2 C7 -3.7(13) . . . .
Ir1 C1 C2 C7 -123.4(9) . . . .
C5 C1 C2 Ir1 -61.8(5) . . . .
C6 C1 C2 Ir1 119.7(8) . . . .
C1 C2 C3 C4 -1.9(8) . . . .
C7 C2 C3 C4 -174.7(8) . . . .
Ir1 C2 C3 C4 62.5(5) . . . .
C1 C2 C3 C8 174.4(7) . . . .
C7 C2 C3 C8 1.6(13) . . . .
Ir1 C2 C3 C8 -121.1(7) . . . .
C1 C2 C3 Ir1 -64.5(5) . . . .
C7 C2 C3 Ir1 122.7(9) . . . .
C2 C3 C4 C5 1.3(8) . . . .
C8 C3 C4 C5 -175.0(7) . . . .
Ir1 C3 C4 C5 62.6(5) . . . .
C2 C3 C4 C9 176.3(7) . . . .
C8 C3 C4 C9 0.0(12) . . . .
Ir1 C3 C4 C9 -122.4(7) . . . .
C2 C3 C4 Ir1 -61.3(5) . . . .
C8 C3 C4 Ir1 122.3(7) . . . .
C2 C1 C5 C4 -1.1(8) . . . .
C6 C1 C5 C4 177.3(8) . . . .
Ir1 C1 C5 C4 -60.9(5) . . . .
C2 C1 C5 C10 -176.2(7) . . . .
C6 C1 C5 C10 2.3(13) . . . .
Ir1 C1 C5 C10 124.1(7) . . . .
C2 C1 C5 Ir1 59.7(5) . . . .
C6 C1 C5 Ir1 -121.8(8) . . . .
C3 C4 C5 C1 -0.1(8) . . . .
C9 C4 C5 C1 -175.1(7) . . . .
Ir1 C4 C5 C1 60.9(5) . . . .
C3 C4 C5 C10 174.9(7) . . . .
C9 C4 C5 C10 -0.2(12) . . . .
Ir1 C4 C5 C10 -124.1(8) . . . .
C3 C4 C5 Ir1 -61.0(5) . . . .
C9 C4 C5 Ir1 124.0(7) . . . .
C15A C11A C12A C13A 0.0 . . . .
C16A C11A C12A C13A -177.4(16) . . . .
Ir2 C11A C12A C13A -61.2(5) . . . .
C15A C11A C12A C17A -176.2(15) . . . .
C16A C11A C12A C17A 6(2) . . . .
Ir2 C11A C12A C17A 122.6(13) . . . .
C15A C11A C12A Ir2 61.2(5) . . . .
C16A C11A C12A Ir2 -116.2(15) . . . .
C11A C12A C13A C14A 0.0 . . . .
C17A C12A C13A C14A 175.6(17) . . . .
Ir2 C12A C13A C14A -59.0(5) . . . .
C11A C12A C13A C18A -174.3(15) . . . .
C17A C12A C13A C18A 1(2) . . . .
Ir2 C12A C13A C18A 126.7(14) . . . .
C11A C12A C13A Ir2 59.0(5) . . . .
C17A C12A C13A Ir2 -125.4(15) . . . .
C12A C13A C14A C15A 0.0 . . . .
C18A C13A C14A C15A 173.9(16) . . . .
Ir2 C13A C14A C15A -61.3(5) . . . .
C12A C13A C14A C19A -173.9(18) . . . .
C18A C13A C14A C19A 0(2) . . . .
Ir2 C13A C14A C19A 124.8(17) . . . .
C12A C13A C14A Ir2 61.3(5) . . . .
C18A C13A C14A Ir2 -124.8(15) . . . .
C13A C14A C15A C11A 0.0 . . . .
C19A C14A C15A C11A 173.8(19) . . . .
Ir2 C14A C15A C11A -65.2(5) . . . .
C13A C14A C15A C20A -173.9(16) . . . .
C19A C14A C15A C20A 0(2) . . . .
Ir2 C14A C15A C20A 120.8(14) . . . .
C13A C14A C15A Ir2 65.2(5) . . . .
C19A C14A C15A Ir2 -121.0(17) . . . .
C12A C11A C15A C14A 0.0 . . . .
C16A C11A C15A C14A 177.6(14) . . . .
Ir2 C11A C15A C14A 65.1(5) . . . .
C12A C11A C15A C20A 173.3(18) . . . .
C16A C11A C15A C20A -9(2) . . . .
Ir2 C11A C15A C20A -121.6(16) . . . .
C12A C11A C15A Ir2 -65.1(5) . . . .
C16A C11A C15A Ir2 112.5(12) . . . .
C15B C11B C12B C13B 0.0 . . . .
C16B C11B C12B C13B 177.4(15) . . . .
Ir2 C11B C12B C13B -61.6(5) . . . .
C15B C11B C12B C17B -176.6(15) . . . .
C16B C11B C12B C17B 0.8(19) . . . .
Ir2 C11B C12B C17B 121.8(13) . . . .
C15B C11B C12B Ir2 61.6(5) . . . .
C16B C11B C12B Ir2 -121.0(13) . . . .
C11B C12B C13B C14B 0.0 . . . .
C17B C12B C13B C14B 176.2(17) . . . .
Ir2 C12B C13B C14B -61.8(5) . . . .
C11B C12B C13B C18B -174.3(16) . . . .
C17B C12B C13B C18B 2(2) . . . .
Ir2 C12B C13B C18B 123.9(14) . . . .
C11B C12B C13B Ir2 61.8(5) . . . .
C17B C12B C13B Ir2 -122.1(15) . . . .
C12B C13B C14B C15B 0.0 . . . .
C18B C13B C14B C15B 174.1(16) . . . .
Ir2 C13B C14B C15B -62.6(5) . . . .
C12B C13B C14B C19B 176(2) . . . .
C18B C13B C14B C19B -10(2) . . . .
Ir2 C13B C14B C19B 113(2) . . . .
C12B C13B C14B Ir2 62.6(5) . . . .
C18B C13B C14B Ir2 -123.2(15) . . . .
C12B C11B C15B C14B 0.0 . . . .
C16B C11B C15B C14B -177.4(15) . . . .
Ir2 C11B C15B C14B 62.4(5) . . . .
C12B C11B C15B C20B 174.2(18) . . . .
C16B C11B C15B C20B -3(2) . . . .
Ir2 C11B C15B C20B -123.4(16) . . . .
C12B C11B C15B Ir2 -62.4(5) . . . .
C16B C11B C15B Ir2 120.2(13) . . . .
C13B C14B C15B C11B 0.0 . . . .
C19B C14B C15B C11B -176.4(18) . . . .
Ir2 C14B C15B C11B -63.0(5) . . . .
C13B C14B C15B C20B -174.2(17) . . . .
C19B C14B C15B C20B 9(2) . . . .
Ir2 C14B C15B C20B 122.7(15) . . . .
C13B C14B C15B Ir2 63.0(5) . . . .
C19B C14B C15B Ir2 -113.4(16) . . . .
C26 C21 C22 C23 -0.9(13) . . . .
Te1 C21 C22 C23 -179.4(7) . . . .
C21 C22 C23 C24 0.0(15) . . . .
C22 C23 C24 C25 0.6(16) . . . .
C23 C24 C25 C26 -0.1(15) . . . .
C24 C25 C26 C21 -0.8(13) . . . .
C22 C21 C26 C25 1.4(12) . . . .
Te1 C21 C26 C25 179.8(6) . . . .
C36 C31 C32 C33 0.1(13) . . . .
Te2 C31 C32 C33 178.9(7) . . . .
C31 C32 C33 C34 0.2(15) . . . .
C32 C33 C34 C35 -0.7(16) . . . .
C33 C34 C35 C36 0.8(17) . . . .
C34 C35 C36 C31 -0.5(16) . . . .
C32 C31 C36 C35 0.0(14) . . . .
Te2 C31 C36 C35 -178.7(8) . . . .
C55 C51 C52 C53 0.0(8) . . . .
C56 C51 C52 C53 175.2(7) . . . .
Ir3 C51 C52 C53 -63.1(5) . . . .
C55 C51 C52 C57 -177.3(7) . . . .
C56 C51 C52 C57 -2.1(12) . . . .
Ir3 C51 C52 C57 119.6(7) . . . .
C55 C51 C52 Ir3 63.1(5) . . . .
C56 C51 C52 Ir3 -121.7(8) . . . .
C51 C52 C53 C54 1.9(8) . . . .
C57 C52 C53 C54 179.1(7) . . . .
Ir3 C52 C53 C54 -59.0(5) . . . .
C51 C52 C53 C58 -170.9(7) . . . .
C57 C52 C53 C58 6.2(12) . . . .
Ir3 C52 C53 C58 128.2(8) . . . .
C51 C52 C53 Ir3 60.9(5) . . . .
C57 C52 C53 Ir3 -122.0(8) . . . .
C52 C53 C54 C55 -3.1(8) . . . .
C58 C53 C54 C55 169.7(7) . . . .
Ir3 C53 C54 C55 -62.7(5) . . . .
C52 C53 C54 C59 -179.0(7) . . . .
C58 C53 C54 C59 -6.2(13) . . . .
Ir3 C53 C54 C59 121.4(8) . . . .
C52 C53 C54 Ir3 59.6(5) . . . .
C58 C53 C54 Ir3 -127.6(8) . . . .
C53 C54 C55 C51 3.1(8) . . . .
C59 C54 C55 C51 179.1(7) . . . .
Ir3 C54 C55 C51 -61.1(5) . . . .
C53 C54 C55 C60 -172.1(7) . . . .
C59 C54 C55 C60 3.9(12) . . . .
Ir3 C54 C55 C60 123.7(8) . . . .
C53 C54 C55 Ir3 64.2(5) . . . .
C59 C54 C55 Ir3 -119.8(7) . . . .
C52 C51 C55 C54 -1.8(8) . . . .
C56 C51 C55 C54 -176.9(8) . . . .
Ir3 C51 C55 C54 61.7(5) . . . .
C52 C51 C55 C60 173.4(7) . . . .
C56 C51 C55 C60 -1.7(13) . . . .
Ir3 C51 C55 C60 -123.1(8) . . . .
C52 C51 C55 Ir3 -63.5(5) . . . .
C56 C51 C55 Ir3 121.4(8) . . . .
C65 C61 C62 C63 -4.2(9) . . . .
C66 C61 C62 C63 -174.0(8) . . . .
Ir4 C61 C62 C63 61.1(5) . . . .
C65 C61 C62 C67 173.6(8) . . . .
C66 C61 C62 C67 3.8(14) . . . .
Ir4 C61 C62 C67 -121.2(8) . . . .
C65 C61 C62 Ir4 -65.3(6) . . . .
C66 C61 C62 Ir4 125.0(9) . . . .
C61 C62 C63 C64 3.9(8) . . . .
C67 C62 C63 C64 -173.9(8) . . . .
Ir4 C62 C63 C64 64.9(5) . . . .
C61 C62 C63 C68 176.3(8) . . . .
C67 C62 C63 C68 -1.5(13) . . . .
Ir4 C62 C63 C68 -122.7(8) . . . .
C61 C62 C63 Ir4 -61.0(5) . . . .
C67 C62 C63 Ir4 121.2(8) . . . .
C62 C63 C64 C65 -2.2(9) . . . .
C68 C63 C64 C65 -174.4(8) . . . .
Ir4 C63 C64 C65 61.4(5) . . . .
C62 C63 C64 C69 176.2(7) . . . .
C68 C63 C64 C69 4.0(13) . . . .
Ir4 C63 C64 C69 -120.3(8) . . . .
C62 C63 C64 Ir4 -63.5(5) . . . .
C68 C63 C64 Ir4 124.3(8) . . . .
C63 C64 C65 C61 -0.5(9) . . . .
C69 C64 C65 C61 -178.8(7) . . . .
Ir4 C64 C65 C61 58.8(5) . . . .
C63 C64 C65 C70 173.6(8) . . . .
C69 C64 C65 C70 -4.8(13) . . . .
Ir4 C64 C65 C70 -127.2(8) . . . .
C63 C64 C65 Ir4 -59.2(5) . . . .
C69 C64 C65 Ir4 122.4(8) . . . .
C62 C61 C65 C64 2.9(9) . . . .
C66 C61 C65 C64 173.0(8) . . . .
Ir4 C61 C65 C64 -60.4(6) . . . .
C62 C61 C65 C70 -171.3(8) . . . .
C66 C61 C65 C70 -1.2(13) . . . .
Ir4 C61 C65 C70 125.4(8) . . . .
C62 C61 C65 Ir4 63.3(5) . . . .
C66 C61 C65 Ir4 -126.6(9) . . . .
C76 C71 C72 C73 0.7(14) . . . .
Te3 C71 C72 C73 -176.4(7) . . . .
C71 C72 C73 C74 -0.4(16) . . . .
C72 C73 C74 C75 1.3(19) . . . .
C73 C74 C75 C76 -3(2) . . . .
C74 C75 C76 C71 3(2) . . . .
C72 C71 C76 C75 -1.9(16) . . . .
Te3 C71 C76 C75 175.2(10) . . . .
C86 C81 C82 C83 -0.5(12) . . . .
Te4 C81 C82 C83 -179.3(6) . . . .
C81 C82 C83 C84 0.6(13) . . . .
C82 C83 C84 C85 0.1(14) . . . .
C83 C84 C85 C86 -0.9(14) . . . .
C84 C85 C86 C81 1.0(13) . . . .
C82 C81 C86 C85 -0.3(12) . . . .
Te4 C81 C86 C85 178.5(6) . . . .
