#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:06:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178617 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072827.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_4072827
loop_
_publ_author_name
'Clark, George R.'
'Lu, Guo-Liang'
'Roper, Warren R.'
'Wright, L. James'
_publ_section_title
;
 Stepwise Reactions of Acetylenes with Iridium Thiocarbonyl Complexes To
 Produce Isolable Iridacyclobutadienes and Conversion of These to either
 Cyclopentadienyliridium or Tethered Iridabenzene Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2167
_journal_paper_doi               10.1021/om061066r
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C87 H68 Cl4 Ir2 P2 S2, C H2 CL2'
_chemical_formula_sum            'C88 H70 Cl6 Ir2 P2 S2'
_chemical_formula_weight         1850.60
_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                91.269(1)
_cell_angle_beta                 108.801(1)
_cell_angle_gamma                106.762(1)
_cell_formula_units_Z            1
_cell_length_a                   9.923
_cell_length_b                   14.4690(1)
_cell_length_c                   14.5649(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      1.96
_cell_volume                     1880.14(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8156
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  0.6523
_exptl_absorpt_correction_T_min  0.3193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+2.1650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                7732
_reflns_number_total             8156
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om061066rsi20070208_115402.cif
_cod_data_source_block           lu445c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (181
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1880.14(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072827
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
Ir Ir 0.560123(10) 0.792244(6) 0.604835(6) 0.01087(3) Uani 1 1 d .
Cl1 Cl 0.41224(7) 0.64499(4) 0.63962(4) 0.01627(12) Uani 1 1 d .
S1 S 0.57989(7) 0.87775(4) 0.40118(5) 0.01500(12) Uani 1 1 d .
P1 P 0.77255(7) 0.76686(5) 0.70630(5) 0.01221(12) Uani 1 1 d .
C1 C 0.3847(3) 0.85624(18) 0.51842(18) 0.0143(5) Uani 1 1 d .
C2 C 0.5301(3) 0.89555(17) 0.50521(18) 0.0128(5) Uani 1 1 d .
Cl2 Cl 0.28686(10) 0.75610(6) -0.15336(6) 0.03698(18) Uani 1 1 d .
C3 C 0.6388(3) 0.94763(17) 0.59724(18) 0.0142(5) Uani 1 1 d .
H3A H 0.7427 0.9860 0.6076 0.017 Uiso 1 1 calc R
Cl3 Cl 0.15265(11) 0.55840(7) -0.11783(7) 0.0440(2) Uani 1 1 d .
C4 C 0.5632(3) 0.94561(18) 0.66765(18) 0.0149(5) Uani 1 1 d .
C5 C 0.4128(3) 0.88623(18) 0.62032(19) 0.0144(5) Uani 1 1 d .
H5A H 0.3374 0.8681 0.6522 0.017 Uiso 1 1 calc R
C6 C 0.2345(3) 0.80710(18) 0.44570(18) 0.0144(5) Uani 1 1 d .
C7 C 0.2111(3) 0.7523(2) 0.3586(2) 0.0203(5) Uani 1 1 d .
H7A H 0.2928 0.7451 0.3444 0.024 Uiso 1 1 calc R
C8 C 0.0668(3) 0.7084(2) 0.2929(2) 0.0244(6) Uani 1 1 d .
H8A H 0.0532 0.6724 0.2351 0.029 Uiso 1 1 calc R
C9 C -0.0568(3) 0.7173(2) 0.3120(2) 0.0240(6) Uani 1 1 d .
H9A H -0.1528 0.6871 0.2679 0.029 Uiso 1 1 calc R
C10 C -0.0355(3) 0.7719(2) 0.3981(2) 0.0288(7) Uani 1 1 d .
H10A H -0.1178 0.7784 0.4119 0.035 Uiso 1 1 calc R
C11 C 0.1088(3) 0.8170(2) 0.4639(2) 0.0236(6) Uani 1 1 d .
H11A H 0.1218 0.8543 0.5208 0.028 Uiso 1 1 calc R
C13 C 0.6302(3) 1.00166(18) 0.76626(18) 0.0161(5) Uani 1 1 d .
C14 C 0.7815(3) 1.0585(2) 0.8001(2) 0.0228(6) Uani 1 1 d .
H14A H 0.8414 1.0565 0.7629 0.027 Uiso 1 1 calc R
C15 C 0.8424(3) 1.1181(2) 0.8896(2) 0.0292(7) Uani 1 1 d .
H15A H 0.9431 1.1552 0.9119 0.035 Uiso 1 1 calc R
C16 C 0.7543(4) 1.1224(2) 0.9455(2) 0.0271(6) Uani 1 1 d .
H16A H 0.7951 1.1631 1.0045 0.032 Uiso 1 1 calc R
C17 C 0.6039(4) 1.0654(2) 0.9127(2) 0.0243(6) Uani 1 1 d .
H17A H 0.5447 1.0677 0.9503 0.029 Uiso 1 1 calc R
C18 C 0.5421(3) 1.00522(19) 0.82416(19) 0.0199(5) Uani 1 1 d .
H18A H 0.4420 0.9671 0.8031 0.024 Uiso 1 1 calc R
C19 C 0.5671(3) 0.75153(17) 0.40596(18) 0.0133(5) Uani 1 1 d .
C20 C 0.5680(3) 0.71397(18) 0.49040(18) 0.0141(5) Uani 1 1 d .
H20A H 0.5723 0.6509 0.4961 0.017 Uiso 1 1 calc R
C21 C 0.5407(3) 0.69618(18) 0.31171(19) 0.0150(5) Uani 1 1 d .
C22 C 0.5709(3) 0.60703(19) 0.3092(2) 0.0173(5) Uani 1 1 d .
H22A H 0.6156 0.5853 0.3674 0.021 Uiso 1 1 calc R
C23 C 0.5346(3) 0.5512(2) 0.2207(2) 0.0221(6) Uani 1 1 d .
H23A H 0.5538 0.4920 0.2203 0.027 Uiso 1 1 calc R
C24 C 0.4695(3) 0.5832(2) 0.1323(2) 0.0238(6) Uani 1 1 d .
H24A H 0.4445 0.5454 0.0732 0.029 Uiso 1 1 calc R
C25 C 0.4427(3) 0.6718(2) 0.1339(2) 0.0244(6) Uani 1 1 d .
H25A H 0.4010 0.6942 0.0754 0.029 Uiso 1 1 calc R
C26 C 0.4775(3) 0.72757(19) 0.22217(19) 0.0190(5) Uani 1 1 d .
H26A H 0.4585 0.7869 0.2218 0.023 Uiso 1 1 calc R
C40 C 0.8288(3) 0.67030(19) 0.66119(18) 0.0152(5) Uani 1 1 d .
C41 C 0.7355(3) 0.5743(2) 0.6497(2) 0.0221(6) Uani 1 1 d .
H41A H 0.6481 0.5615 0.6647 0.026 Uiso 1 1 calc R
C42 C 0.7736(3) 0.4984(2) 0.6158(2) 0.0255(6) Uani 1 1 d .
H42A H 0.7123 0.4347 0.6092 0.031 Uiso 1 1 calc R
C43 C 0.9025(4) 0.5168(2) 0.5917(2) 0.0283(6) Uani 1 1 d .
H43A H 0.9270 0.4657 0.5686 0.034 Uiso 1 1 calc R
C44 C 0.9945(4) 0.6116(2) 0.6022(3) 0.0310(7) Uani 1 1 d .
H44A H 1.0805 0.6242 0.5855 0.037 Uiso 1 1 calc R
C45 C 0.9586(3) 0.6885(2) 0.6377(2) 0.0235(6) Uani 1 1 d .
H45A H 1.0216 0.7520 0.6456 0.028 Uiso 1 1 calc R
C50 C 0.9352(3) 0.87585(18) 0.73261(19) 0.0164(5) Uani 1 1 d .
C51 C 1.0213(3) 0.9209(2) 0.8272(2) 0.0210(5) Uani 1 1 d .
H51A H 0.9989 0.8941 0.8800 0.025 Uiso 1 1 calc R
C52 C 1.1412(3) 1.0063(2) 0.8434(2) 0.0278(6) Uani 1 1 d .
H52A H 1.1982 1.0357 0.9070 0.033 Uiso 1 1 calc R
C53 C 1.1761(3) 1.0474(2) 0.7656(3) 0.0314(7) Uani 1 1 d .
H53A H 1.2555 1.1044 0.7767 0.038 Uiso 1 1 calc R
C55 C 0.9703(3) 0.9177(2) 0.6538(2) 0.0205(5) Uani 1 1 d .
H55A H 0.9129 0.8887 0.5902 0.025 Uiso 1 1 calc R
C56 C 1.0904(3) 1.0023(2) 0.6703(2) 0.0282(6) Uani 1 1 d .
H56A H 1.1138 1.0289 0.6177 0.034 Uiso 1 1 calc R
C60 C 0.7676(3) 0.73622(19) 0.82676(18) 0.0161(5) Uani 1 1 d .
C61 C 0.8553(3) 0.6812(2) 0.8789(2) 0.0220(6) Uani 1 1 d .
H61A H 0.9157 0.6592 0.8523 0.026 Uiso 1 1 calc R
C62 C 0.8510(4) 0.6597(2) 0.9712(2) 0.0288(7) Uani 1 1 d .
H62A H 0.9088 0.6231 1.0059 0.035 Uiso 1 1 calc R
C63 C 0.7616(4) 0.6922(2) 1.0114(2) 0.0312(7) Uani 1 1 d .
H63A H 0.7584 0.6767 1.0724 0.037 Uiso 1 1 calc R
C64 C 0.6762(3) 0.7483(2) 0.9603(2) 0.0278(6) Uani 1 1 d .
H64A H 0.6174 0.7712 0.9877 0.033 Uiso 1 1 calc R
C65 C 0.6791(3) 0.7701(2) 0.8680(2) 0.0217(6) Uani 1 1 d .
H65A H 0.6219 0.8072 0.8339 0.026 Uiso 1 1 calc R
C70 C 0.2747(4) 0.6322(2) -0.1700(3) 0.0358(8) Uani 1 1 d .
H70A H 0.2401 0.6101 -0.2394 0.043 Uiso 1 1 calc R
H70B H 0.3737 0.6256 -0.1408 0.043 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C20 Ir C2 83.77(10) n
C20 Ir C3 111.18(10) n
C2 Ir C3 39.22(9) n
C20 Ir C1 97.27(9) n
C2 Ir C1 39.13(9) n
C3 Ir C1 64.49(9) n
C20 Ir P1 90.84(7) n
C2 Ir P1 131.19(7) n
C3 Ir P1 101.60(7) n
C1 Ir P1 165.71(7) n
C20 Ir C5 134.04(9) n
C2 Ir C5 62.65(9) n
C3 Ir C5 61.38(9) n
C1 Ir C5 37.01(9) n
P1 Ir C5 134.68(7) n
C20 Ir C4 145.80(9) n
C2 Ir C4 62.77(9) n
C3 Ir C4 36.87(9) n
C1 Ir C4 61.67(9) n
P1 Ir C4 105.49(6) n
C5 Ir C4 35.18(9) n
C20 Ir Cl1 88.15(7) n
C2 Ir Cl1 138.01(7) n
C3 Ir Cl1 157.05(7) n
C1 Ir Cl1 102.04(7) n
P1 Ir Cl1 89.93(2) y
C5 Ir Cl1 96.44(6) n
C4 Ir Cl1 120.98(6) n
C2 S1 C19 97.55(11) y
C40 P1 C50 104.73(12) n
C40 P1 C60 103.60(12) n
C50 P1 C60 104.55(12) n
C40 P1 Ir 116.25(8) n
C50 P1 Ir 111.38(8) n
C60 P1 Ir 115.12(9) n
C5 C1 C2 105.1(2) n
C5 C1 C6 124.3(2) n
C2 C1 C6 130.2(2) n
C5 C1 Ir 74.32(13) n
C2 C1 Ir 65.91(12) n
C6 C1 Ir 129.54(17) n
C3 C2 C1 108.3(2) n
C3 C2 S1 122.48(18) n
C1 C2 S1 128.98(19) n
C3 C2 Ir 72.38(13) n
C1 C2 Ir 74.96(13) n
S1 C2 Ir 114.48(12) n
C2 C3 C4 108.6(2) n
C2 C3 Ir 68.41(13) n
C4 C3 Ir 78.90(14) n
C2 C3 H3A 125.4 n
C4 C3 H3A 125.4 n
Ir C3 H3A 125.4 n
C5 C4 C3 106.5(2) n
C5 C4 C13 127.9(2) n
C3 C4 C13 125.4(2) n
C5 C4 Ir 70.50(14) n
C3 C4 Ir 64.24(13) n
C13 C4 Ir 133.34(16) n
C4 C5 C1 111.2(2) n
C4 C5 Ir 74.32(14) n
C1 C5 Ir 68.67(13) n
C4 C5 H5A 124.4 n
C1 C5 H5A 124.4 n
Ir C5 H5A 124.4 n
C7 C6 C11 118.0(2) n
C7 C6 C1 123.4(2) n
C11 C6 C1 118.6(2) n
C8 C7 C6 120.6(3) n
C8 C7 H7A 119.7 n
C6 C7 H7A 119.7 n
C9 C8 C7 121.1(3) n
C9 C8 H8A 119.5 n
C7 C8 H8A 119.5 n
C8 C9 C10 119.1(3) n
C8 C9 H9A 120.4 n
C10 C9 H9A 120.4 n
C9 C10 C11 120.2(3) n
C9 C10 H10A 119.9 n
C11 C10 H10A 119.9 n
C10 C11 C6 121.0(3) n
C10 C11 H11A 119.5 n
C6 C11 H11A 119.5 n
C14 C13 C18 118.9(2) n
C14 C13 C4 119.8(2) n
C18 C13 C4 121.1(2) n
C15 C14 C13 120.1(3) n
C15 C14 H14A 119.9 n
C13 C14 H14A 119.9 n
C16 C15 C14 120.6(3) n
C16 C15 H15A 119.7 n
C14 C15 H15A 119.7 n
C15 C16 C17 119.6(3) n
C15 C16 H16A 120.2 n
C17 C16 H16A 120.2 n
C18 C17 C16 120.4(3) n
C18 C17 H17A 119.8 n
C16 C17 H17A 119.8 n
C17 C18 C13 120.3(3) n
C17 C18 H18A 119.9 n
C13 C18 H18A 119.9 n
C20 C19 C21 126.1(2) n
C20 C19 S1 118.51(19) y
C21 C19 S1 115.08(17) n
C19 C20 Ir 121.46(18) y
C19 C20 H20A 119.3 n
Ir C20 H20A 119.3 n
C26 C21 C22 117.7(2) n
C26 C21 C19 121.5(2) n
C22 C21 C19 120.8(2) n
C23 C22 C21 120.7(2) n
C23 C22 H22A 119.6 n
C21 C22 H22A 119.6 n
C22 C23 C24 120.7(2) n
C22 C23 H23A 119.7 n
C24 C23 H23A 119.7 n
C25 C24 C23 119.1(3) n
C25 C24 H24A 120.5 n
C23 C24 H24A 120.5 n
C24 C25 C26 120.6(3) n
C24 C25 H25A 119.7 n
C26 C25 H25A 119.7 n
C25 C26 C21 121.3(2) n
C25 C26 H26A 119.4 n
C21 C26 H26A 119.4 n
C45 C40 C41 119.4(2) n
C45 C40 P1 122.8(2) n
C41 C40 P1 117.8(2) n
C42 C41 C40 119.9(3) n
C42 C41 H41A 120.0 n
C40 C41 H41A 120.0 n
C43 C42 C41 120.6(3) n
C43 C42 H42A 119.7 n
C41 C42 H42A 119.7 n
C44 C43 C42 119.7(3) n
C44 C43 H43A 120.1 n
C42 C43 H43A 120.1 n
C43 C44 C45 120.2(3) n
C43 C44 H44A 119.9 n
C45 C44 H44A 119.9 n
C40 C45 C44 120.2(3) n
C40 C45 H45A 119.9 n
C44 C45 H45A 119.9 n
C51 C50 C55 118.9(2) n
C51 C50 P1 122.5(2) n
C55 C50 P1 118.5(2) n
C50 C51 C52 120.4(3) n
C50 C51 H51A 119.8 n
C52 C51 H51A 119.8 n
C53 C52 C51 120.6(3) n
C53 C52 H52A 119.7 n
C51 C52 H52A 119.7 n
C52 C53 C56 119.3(3) n
C52 C53 H53A 120.4 n
C56 C53 H53A 120.4 n
C56 C55 C50 120.5(3) n
C56 C55 H55A 119.8 n
C50 C55 H55A 119.8 n
C55 C56 C53 120.3(3) n
C55 C56 H56A 119.9 n
C53 C56 H56A 119.9 n
C65 C60 C61 119.8(2) n
C65 C60 P1 119.8(2) n
C61 C60 P1 120.5(2) n
C62 C61 C60 119.4(3) n
C62 C61 H61A 120.3 n
C60 C61 H61A 120.3 n
C63 C62 C61 120.7(3) n
C63 C62 H62A 119.7 n
C61 C62 H62A 119.7 n
C62 C63 C64 120.0(3) n
C62 C63 H63A 120.0 n
C64 C63 H63A 120.0 n
C65 C64 C63 119.9(3) n
C65 C64 H64A 120.1 n
C63 C64 H64A 120.1 n
C64 C65 C60 120.2(3) n
C64 C65 H65A 119.9 n
C60 C65 H65A 119.9 n
Cl3 C70 Cl2 112.25(17) n
Cl3 C70 H70A 109.2 n
Cl2 C70 H70A 109.2 n
Cl3 C70 H70B 109.2 n
Cl2 C70 H70B 109.2 n
H70A C70 H70B 107.9 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir C20 2.029(2) y
Ir C2 2.122(2) y
Ir C3 2.175(2) y
Ir C1 2.245(2) y
Ir P1 2.2858(6) y
Ir C5 2.320(2) y
Ir C4 2.370(2) y
Ir Cl1 2.3818(6) y
S1 C2 1.773(3) y
S1 C19 1.798(2) y
P1 C40 1.828(3) n
P1 C50 1.829(3) n
P1 C60 1.831(3) n
C1 C5 1.451(4) y
C1 C2 1.467(3) y
C1 C6 1.479(3) y
C2 C3 1.443(3) y
Cl2 C70 1.768(3) n
C3 C4 1.449(3) y
C3 H3A 0.9800 n
Cl3 C70 1.751(3) n
C4 C5 1.418(4) y
C4 C13 1.478(4) y
C5 H5A 0.9800 n
C6 C7 1.397(4) n
C6 C11 1.401(4) n
C7 C8 1.392(4) n
C7 H7A 0.9300 n
C8 C9 1.381(4) n
C8 H8A 0.9300 n
C9 C10 1.390(4) n
C9 H9A 0.9300 n
C10 C11 1.394(4) n
C10 H10A 0.9300 n
C11 H11A 0.9300 n
C13 C14 1.403(4) n
C13 C18 1.406(4) n
C14 C15 1.396(4) n
C14 H14A 0.9300 n
C15 C16 1.386(5) n
C15 H15A 0.9300 n
C16 C17 1.396(4) n
C16 H16A 0.9300 n
C17 C18 1.388(4) n
C17 H17A 0.9300 n
C18 H18A 0.9300 n
C19 C20 1.354(3) y
C19 C21 1.481(3) y
C20 H20A 0.9300 n
C21 C26 1.402(4) n
C21 C22 1.408(3) n
C22 C23 1.389(4) n
C22 H22A 0.9300 n
C23 C24 1.397(4) n
C23 H23A 0.9300 n
C24 C25 1.384(4) n
C24 H24A 0.9300 n
C25 C26 1.389(4) n
C25 H25A 0.9300 n
C26 H26A 0.9300 n
C40 C45 1.392(4) n
C40 C41 1.401(4) n
C41 C42 1.389(4) n
C41 H41A 0.9300 n
C42 C43 1.388(4) n
C42 H42A 0.9300 n
C43 C44 1.385(4) n
C43 H43A 0.9300 n
C44 C45 1.398(4) n
C44 H44A 0.9300 n
C45 H45A 0.9300 n
C50 C51 1.390(4) n
C50 C55 1.404(4) n
C51 C52 1.399(4) n
C51 H51A 0.9300 n
C52 C53 1.386(5) n
C52 H52A 0.9300 n
C53 C56 1.398(5) n
C53 H53A 0.9300 n
C55 C56 1.392(4) n
C55 H55A 0.9300 n
C56 H56A 0.9300 n
C60 C65 1.396(4) n
C60 C61 1.403(4) n
C61 C62 1.397(4) n
C61 H61A 0.9300 n
C62 C63 1.383(5) n
C62 H62A 0.9300 n
C63 C64 1.396(5) n
C63 H63A 0.9300 n
C64 C65 1.394(4) n
C64 H64A 0.9300 n
C65 H65A 0.9300 n
C70 H70A 0.9700 n
C70 H70B 0.9700 n
