#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2004-09-30 at 19:17:53
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\cifdoc.dat
#  CIF files read  : ircy2 data
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2004-09-30
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#------------------ SUBMISSION DETAILS --------------------------------------#
 
# Name and address of author for correspondence
 
_publ_contact_author_name      'Muller, Alfred'
_publ_contact_author_address
;
Department of Chemistry
University of Johannesburg
P.O. Box 524
Auckland Park
Johannesburg
2006
South Africa
;
_publ_contact_author_email       mullera@uj.ac.za
_publ_contact_author_fax         '27-11 559 2819'
_publ_contact_author_phone       '27-11 5594 2359'
 
_publ_requested_journal          'South African Magazine for Science and Technology'
_publ_requested_coeditor_name    ?
_publ_contact_letter            # Include date of submission
;
Date of submission ?
 
Please consider this CIF submission for publication in
the South African Magazine for Science and Technology 
(Afrikaans: Suid Afrikaanse Tydskrif vir Wetenskap en Tegnologie).
A Muller
;
_publ_requested_category        EM
 
#------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------#
 
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?
_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_journal_coden_ASTM              ?
_journal_name_full               ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
 
#------------------ TITLE AND AUTHOR LIST------------------------------------#

_publ_section_title
; 
Chloro-carbonyl disorder determination in Vaska-type complexes
;
 
loop_
_publ_author_name
_publ_author_address

'Muller, Alfred'
;
Department of Chemistry
University of Johannesburg
P.O. Box 524
Auckland Park
Johannesburg
2006
South Africa
;
 
#------------------ TEXT ----------------------------------------------------#
 
_publ_section_abstract
;
 ?
;
 
_publ_section_comment
;
 ?
;
 
_publ_section_exptl_prep
;
 ?
;
 
_publ_section_exptl_refinement
;
 ?
;
 
_publ_section_references
;
?
;
_publ_section_figure_captions
;
?)
;
_publ_section_acknowledgements
;
 ?
;
_publ_section_table_legends
;
?
;
 
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_ircy2
 
_audit_creation_date            2004-09-30T19:17:53-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
 
#------------------ CHEMICAL INFORMATION ------------------------------------#
 
_chemical_formula_sum                   'C37 H54 Cl Ir O P2'
_chemical_formula_weight                804.39
 
#------------------ UNIT CELL INFORMATION -----------------------------------#
 
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          P-1
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
 
_cell_length_a                          9.5126(19)
_cell_length_b                          10.241(2)
_cell_length_c                          10.904(2)
_cell_angle_alpha                       113.82(3)
_cell_angle_beta                        107.33(3)
_cell_angle_gamma                       91.43(3)
_cell_volume                            914.7(3)
_cell_formula_units_Z                   1
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           4192
_cell_measurement_theta_min             4.33
_cell_measurement_theta_max             26.39
 
#------------------ CRYSTAL INFORMATION -------------------------------------#
 
_exptl_crystal_description              rectangles
_exptl_crystal_colour                   yellow
_exptl_crystal_size_max                 0.2
_exptl_crystal_size_mid                 0.13
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.46
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    408
_exptl_absorpt_coefficient_mu           3.836
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_correction_T_min         0.5142
_exptl_absorpt_correction_T_max         0.7003
 
#------------------ DATA COLLECTION INFORMATION -----------------------------#
 
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_measurement_device_type
;
        Bruker SMART CCD 1K
;
_diffrn_measurement_method              \w
_diffrn_ambient_temperature             293(2)
_diffrn_standards_number                0
_diffrn_standards_interval_count        0
_diffrn_standards_interval_time         0
_diffrn_standards_decay_%               0
_diffrn_reflns_number                   7466
_diffrn_reflns_av_R_equivalents         0.0282
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -13
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -14
_diffrn_reflns_limit_l_max              14
_diffrn_reflns_theta_min                2.17
_diffrn_reflns_theta_max                27.5
_diffrn_reflns_theta_full               27.5
_diffrn_measured_fraction_theta_max
                                        0.995
_diffrn_measured_fraction_theta_full
                                        0.995
_reflns_number_total                    4185
_reflns_number_gt                       4116
_reflns_threshold_expression            >2sigma(I)
 
#------------------ COMPUTER PROGRAMS USED ----------------------------------#
 
_computing_data_collection              'SMART-NT (Bruker, 1998)'
_computing_cell_refinement              'SAINT-Plus (Bruker, 1999)'
_computing_data_reduction               'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_structure_solution           'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material         'WinGX (Farrugia, 1999)'
 
#------------------ REFINEMENT INFORMATION ----------------------------------#
 
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                4185
_refine_ls_number_parameters            314
_refine_ls_number_restraints            294
_refine_ls_R_factor_gt                  0.029
_refine_ls_wR_factor_ref                0.059
_refine_ls_goodness_of_fit_ref          1.039
_refine_ls_restrained_S_all             1.011
_refine_ls_shift/su_max                 0
_refine_diff_density_max                0.797
_refine_diff_density_min                -0.457
 
#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#
 
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
 
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_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_group
    _atom_site_disorder_assembly
Ir Ir 0.5 0.5 0.5 0.03164(7) Uani 1 d SU . .
P P 0.29904(9) 0.47545(9) 0.30178(8) 0.03204(17) Uani 1 d D . .
Cl Cl 0.3348(4) 0.4353(4) 0.6007(4) 0.0564(8) Uani 0.5 d PU . .
C C 0.6283(15) 0.5500(16) 0.4291(13) 0.047(2) Uani 0.5 d PU . .
O O 0.7128(12) 0.5827(16) 0.3846(13) 0.077(3) Uani 0.5 d PU . .
C11 C 0.2405(4) 0.6508(3) 0.3157(3) 0.0377(7) Uani 1 d D . A
H11 H 0.1526 0.6308 0.232 0.045 Uiso 1 calc R . .
C12 C 0.3611(5) 0.7536(4) 0.3176(5) 0.0563(10) Uani 1 d D . .
H12A H 0.4496 0.7754 0.3998 0.068 Uiso 1 calc R . A
H12B H 0.3881 0.7073 0.2327 0.068 Uiso 1 calc R . .
C13 C 0.3055(5) 0.8936(4) 0.3235(5) 0.0664(11) Uani 1 d D . A
H13A H 0.3842 0.9585 0.3271 0.08 Uiso 1 calc R . .
H13B H 0.2214 0.8724 0.2379 0.08 Uiso 1 calc R . .
C14 C 0.2583(6) 0.9667(4) 0.4519(5) 0.0710(12) Uani 1 d D . .
H14A H 0.218 1.0521 0.4498 0.085 Uiso 1 calc R . A
H14B H 0.3451 0.9977 0.5375 0.085 Uiso 1 calc R . .
C15 C 0.1425(5) 0.8675(4) 0.4569(5) 0.0651(11) Uani 1 d D . A
H15A H 0.0509 0.8469 0.3781 0.078 Uiso 1 calc R . .
H15B H 0.121 0.9157 0.5447 0.078 Uiso 1 calc R . .
C16 C 0.1951(5) 0.7256(4) 0.4487(4) 0.0540(9) Uani 1 d D . .
H16A H 0.1155 0.6619 0.4454 0.065 Uiso 1 calc R . A
H16B H 0.2798 0.7449 0.5333 0.065 Uiso 1 calc R . .
C21A C 0.130(2) 0.350(2) 0.251(2) 0.042(5) Uani 0.413(13) d PDU 1 A
C22A C -0.015(2) 0.383(2) 0.2114(19) 0.066(5) Uani 0.413(13) d PDU 1 A
H22A H -0.0261 0.4723 0.2095 0.079 Uiso 0.413(13) calc PR 1 A
C23A C -0.141(2) 0.286(3) 0.175(3) 0.083(7) Uani 0.413(13) d PDU 1 A
H23A H -0.2352 0.3118 0.1519 0.099 Uiso 0.413(13) calc PR 1 A
C24A C -0.129(2) 0.153(3) 0.173(2) 0.076(6) Uani 0.413(13) d PDU 1 A
H24A H -0.2135 0.0845 0.1407 0.091 Uiso 0.413(13) calc PR 1 A
C25A C 0.014(3) 0.123(3) 0.220(3) 0.072(7) Uani 0.413(13) d PDU 1 A
H25A H 0.0259 0.0374 0.2301 0.087 Uiso 0.413(13) calc PR 1 A
C26A C 0.140(2) 0.218(3) 0.251(3) 0.056(5) Uani 0.413(13) d PDU 1 A
H26A H 0.234 0.1909 0.2721 0.067 Uiso 0.413(13) calc PR 1 A
C31B C 0.332(3) 0.406(2) 0.1314(17) 0.033(4) Uani 0.413(13) d PDU 1 A
H31B H 0.4167 0.4727 0.1457 0.04 Uiso 0.413(13) calc PR 1 A
C32B C 0.2105(15) 0.397(2) 0.0000(19) 0.047(4) Uani 0.413(13) d PDU 1 A
H32B H 0.1239 0.3292 -0.0214 0.057 Uiso 0.413(13) calc PR 1 A
H32C H 0.1807 0.4913 0.0197 0.057 Uiso 0.413(13) calc PR 1 A
C33B C 0.260(3) 0.350(3) -0.128(2) 0.064(5) Uani 0.413(13) d PDU 1 A
H33B H 0.1786 0.3434 -0.2097 0.077 Uiso 0.413(13) calc PR 1 A
H33C H 0.3422 0.4211 -0.11 0.077 Uiso 0.413(13) calc PR 1 A
C34B C 0.3097(15) 0.2064(15) -0.1586(14) 0.053(3) Uani 0.413(13) d PDU 1 A
H34B H 0.2242 0.1341 -0.1866 0.063 Uiso 0.413(13) calc PR 1 A
H34C H 0.3458 0.1801 -0.2384 0.063 Uiso 0.413(13) calc PR 1 A
C35B C 0.429(2) 0.203(2) -0.036(2) 0.057(5) Uani 0.413(13) d PDU 1 A
H35B H 0.5203 0.264 -0.0169 0.068 Uiso 0.413(13) calc PR 1 A
H35C H 0.449 0.1053 -0.0597 0.068 Uiso 0.413(13) calc PR 1 A
C36B C 0.386(2) 0.257(2) 0.0966(19) 0.038(4) Uani 0.413(13) d PDU 1 A
H36B H 0.471 0.265 0.1766 0.045 Uiso 0.413(13) calc PR 1 A
H36C H 0.3066 0.1858 0.0838 0.045 Uiso 0.413(13) calc PR 1 A
C21B C 0.1222(15) 0.3652(14) 0.2719(16) 0.030(2) Uani 0.587(13) d PDU 2 A
H21B H 0.1015 0.4056 0.3617 0.036 Uiso 0.587(13) calc PR 2 A
C22B C -0.0134(16) 0.3725(14) 0.1586(12) 0.054(3) Uani 0.587(13) d PDU 2 A
H22B H -0.0264 0.4726 0.1839 0.065 Uiso 0.587(13) calc PR 2 A
H22C H 0.0032 0.3346 0.0678 0.065 Uiso 0.587(13) calc PR 2 A
C23B C -0.1525(15) 0.2865(17) 0.145(2) 0.068(3) Uani 0.587(13) d PDU 2 A
H23B H -0.1754 0.332 0.2321 0.081 Uiso 0.587(13) calc PR 2 A
H23C H -0.2354 0.288 0.068 0.081 Uiso 0.587(13) calc PR 2 A
C24B C -0.1369(16) 0.1332(15) 0.1158(15) 0.071(4) Uani 0.587(13) d PDU 2 A
H24B H -0.2239 0.0867 0.1205 0.086 Uiso 0.587(13) calc PR 2 A
H24C H -0.1342 0.0827 0.0199 0.086 Uiso 0.587(13) calc PR 2 A
C25B C -0.0003(18) 0.1193(18) 0.218(2) 0.066(5) Uani 0.587(13) d PDU 2 A
H25B H 0.0113 0.0183 0.1834 0.079 Uiso 0.587(13) calc PR 2 A
H25C H -0.0143 0.1484 0.3089 0.079 Uiso 0.587(13) calc PR 2 A
C26B C 0.1398(15) 0.2067(16) 0.239(2) 0.053(4) Uani 0.587(13) d PDU 2 A
H26B H 0.1668 0.1646 0.1536 0.063 Uiso 0.587(13) calc PR 2 A
H26C H 0.22 0.2038 0.3168 0.063 Uiso 0.587(13) calc PR 2 A
C31A C 0.3358(18) 0.3878(17) 0.1309(11) 0.042(3) Uani 0.587(13) d PDU 2 A
C32A C 0.2627(13) 0.4222(14) 0.0181(13) 0.055(3) Uani 0.587(13) d PDU 2 A
H32A H 0.2026 0.4934 0.0317 0.066 Uiso 0.587(13) calc PR 2 A
C33A C 0.280(2) 0.3496(19) -0.1141(14) 0.071(4) Uani 0.587(13) d PDU 2 A
H33A H 0.2342 0.375 -0.1876 0.085 Uiso 0.587(13) calc PR 2 A
C34A C 0.3638(13) 0.2414(14) -0.1364(12) 0.064(3) Uani 0.587(13) d PDU 2 A
H34A H 0.3708 0.1891 -0.2261 0.077 Uiso 0.587(13) calc PR 2 A
C35A C 0.439(2) 0.210(2) -0.0228(16) 0.075(5) Uani 0.587(13) d PDU 2 A
H35A H 0.5008 0.141 -0.036 0.089 Uiso 0.587(13) calc PR 2 A
C36A C 0.4221(16) 0.2824(17) 0.1114(14) 0.046(3) Uani 0.587(13) d PDU 2 A
H36A H 0.4692 0.2581 0.1854 0.055 Uiso 0.587(13) calc PR 2 A
 
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
Ir 0.02987(10) 0.03951(11) 0.02742(9) 0.01753(7) 0.00780(7) 0.00580(7)
P 0.0316(4) 0.0356(4) 0.0294(4) 0.0165(3) 0.0072(3) 0.0067(3)
Cl 0.040(2) 0.094(2) 0.0409(19) 0.0371(14) 0.0111(13) -0.0018(19)
C 0.045(7) 0.066(6) 0.028(5) 0.022(4) 0.007(4) 0.001(5)
O 0.064(7) 0.118(7) 0.068(5) 0.054(4) 0.030(5) -0.001(6)
C11 0.0397(18) 0.0355(17) 0.0363(16) 0.0172(14) 0.0077(14) 0.0101(14)
C12 0.061(3) 0.046(2) 0.071(3) 0.032(2) 0.026(2) 0.0092(19)
C13 0.074(3) 0.049(2) 0.081(3) 0.036(2) 0.022(2) 0.008(2)
C14 0.086(3) 0.043(2) 0.076(3) 0.025(2) 0.017(3) 0.019(2)
C15 0.079(3) 0.046(2) 0.070(3) 0.021(2) 0.029(2) 0.026(2)
C16 0.070(3) 0.048(2) 0.054(2) 0.0228(18) 0.032(2) 0.021(2)
C21A 0.035(6) 0.059(8) 0.027(6) 0.015(6) 0.007(5) 0.013(6)
C22A 0.040(6) 0.059(7) 0.097(13) 0.037(9) 0.015(9) 0.008(5)
C23A 0.035(7) 0.090(11) 0.122(15) 0.056(11) 0.012(9) 0.005(7)
C24A 0.049(7) 0.081(9) 0.103(14) 0.048(11) 0.023(9) -0.012(7)
C25A 0.068(11) 0.060(12) 0.076(13) 0.031(11) 0.006(11) 0.003(8)
C26A 0.039(8) 0.068(10) 0.055(10) 0.025(9) 0.011(8) 0.018(7)
C31B 0.033(9) 0.023(6) 0.045(8) 0.015(5) 0.014(6) 0.012(5)
C32B 0.038(7) 0.059(7) 0.041(6) 0.025(5) 0.004(5) 0.009(6)
C33B 0.054(9) 0.086(12) 0.056(8) 0.035(9) 0.016(7) 0.014(9)
C34B 0.048(8) 0.051(7) 0.056(6) 0.012(5) 0.031(6) -0.023(5)
C35B 0.052(11) 0.048(10) 0.078(10) 0.018(9) 0.045(8) 0.019(8)
C36B 0.027(9) 0.032(7) 0.055(7) 0.017(6) 0.019(6) 0.004(6)
C21B 0.031(4) 0.029(4) 0.034(5) 0.016(4) 0.012(3) 0.003(3)
C22B 0.043(5) 0.055(5) 0.061(6) 0.034(5) 0.001(4) 0.002(3)
C23B 0.037(5) 0.057(6) 0.099(8) 0.038(6) 0.003(5) -0.001(4)
C24B 0.052(5) 0.060(5) 0.098(10) 0.034(7) 0.019(6) 0.002(4)
C25B 0.053(7) 0.049(7) 0.117(12) 0.053(8) 0.034(7) 0.002(5)
C26B 0.046(6) 0.034(6) 0.091(11) 0.038(6) 0.025(7) 0.003(5)
C31A 0.034(7) 0.063(9) 0.023(4) 0.019(5) 0.003(4) -0.001(5)
C32A 0.064(8) 0.071(6) 0.035(4) 0.027(4) 0.016(5) 0.016(6)
C33A 0.089(11) 0.093(10) 0.032(5) 0.026(6) 0.024(6) 0.007(7)
C34A 0.056(6) 0.074(7) 0.055(5) 0.010(5) 0.035(5) -0.019(5)
C35A 0.055(9) 0.073(10) 0.053(6) -0.007(6) 0.008(5) 0.008(7)
C36A 0.031(7) 0.053(6) 0.044(4) 0.016(4) 0.008(4) 0.000(5)
 
 
#------------------ MOLECULAR GEOMETRY --------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ir C 1.789(11) . ?
Ir C 1.789(11) 2_666 ?
Ir P 2.3377(12) 2_666 ?
Ir P 2.3377(12) . ?
Ir Cl 2.383(3) . ?
Ir Cl 2.383(3) 2_666 ?
P C31B 1.828(18) . ?
P C21A 1.83(2) . ?
P C11 1.854(3) . ?
P C31A 1.858(12) . ?
P C21B 1.869(12) . ?
Cl O 0.572(6) 2_666 ?
Cl C 0.597(9) 2_666 ?
C Cl 0.597(9) 2_666 ?
C O 1.159(11) . ?
O Cl 0.572(6) 2_666 ?
C11 C12 1.528(5) . ?
C11 C16 1.538(4) . ?
C11 H11 0.98 . ?
C12 C13 1.524(5) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.505(6) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.508(6) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.525(5) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C21A C26A 1.35(2) . ?
C21A C22A 1.410(17) . ?
C22A C23A 1.390(17) . ?
C22A H22A 0.93 . ?
C23A C24A 1.36(2) . ?
C23A H23A 0.93 . ?
C24A C25A 1.400(17) . ?
C24A H24A 0.93 . ?
C25A C26A 1.392(17) . ?
C25A H25A 0.93 . ?
C26A H26A 0.93 . ?
C31B C32B 1.517(15) . ?
C31B C36B 1.556(16) . ?
C31B H31B 0.98 . ?
C32B C33B 1.505(16) . ?
C32B H32B 0.97 . ?
C32B H32C 0.97 . ?
C33B C34B 1.492(17) . ?
C33B H33B 0.97 . ?
C33B H33C 0.97 . ?
C34B C35B 1.488(15) . ?
C34B H34B 0.97 . ?
C34B H34C 0.97 . ?
C35B C36B 1.510(15) . ?
C35B H35B 0.97 . ?
C35B H35C 0.97 . ?
C36B H36B 0.97 . ?
C36B H36C 0.97 . ?
C21B C22B 1.525(12) . ?
C21B C26B 1.539(14) . ?
C21B H21B 0.98 . ?
C22B C23B 1.504(13) . ?
C22B H22B 0.97 . ?
C22B H22C 0.97 . ?
C23B C24B 1.492(14) . ?
C23B H23B 0.97 . ?
C23B H23C 0.97 . ?
C24B C25B 1.489(14) . ?
C24B H24B 0.97 . ?
C24B H24C 0.97 . ?
C25B C26B 1.489(11) . ?
C25B H25B 0.97 . ?
C25B H25C 0.97 . ?
C26B H26B 0.97 . ?
C26B H26C 0.97 . ?
C31A C36A 1.359(17) . ?
C31A C32A 1.405(12) . ?
C32A C33A 1.393(13) . ?
C32A H32A 0.93 . ?
C33A C34A 1.365(17) . ?
C33A H33A 0.93 . ?
C34A C35A 1.395(14) . ?
C34A H34A 0.93 . ?
C35A C36A 1.408(13) . ?
C35A H35A 0.93 . ?
C36A H36A 0.93 . ?
 
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
C Ir C 180.000(2) . 2_666 ?
C Ir P 89.4(4) . 2_666 ?
C Ir P 90.6(4) 2_666 2_666 ?
C Ir P 90.6(4) . . ?
C Ir P 89.4(4) 2_666 . ?
P Ir P 180 2_666 . ?
C Ir Cl 178.4(4) . . ?
C Ir Cl 1.6(4) 2_666 . ?
P Ir Cl 88.99(8) 2_666 . ?
P Ir Cl 91.01(8) . . ?
C Ir Cl 1.6(4) . 2_666 ?
C Ir Cl 178.4(4) 2_666 2_666 ?
P Ir Cl 91.01(8) 2_666 2_666 ?
P Ir Cl 88.99(8) . 2_666 ?
Cl Ir Cl 180 . 2_666 ?
C31B P C21A 99.2(10) . . ?
C31B P C11 101.9(6) . . ?
C21A P C11 106.9(8) . . ?
C31B P C31A 5.7(11) . . ?
C21A P C31A 96.9(8) . . ?
C11 P C31A 107.5(5) . . ?
C31B P C21B 106.6(10) . . ?
C21A P C21B 7.7(11) . . ?
C11 P C21B 102.5(5) . . ?
C31A P C21B 104.4(7) . . ?
C31B P Ir 116.3(6) . . ?
C21A P Ir 117.8(7) . . ?
C11 P Ir 112.77(11) . . ?
C31A P Ir 113.5(5) . . ?
C21B P Ir 115.1(4) . . ?
O Cl C 164.9(16) 2_666 2_666 ?
O Cl Ir 169.8(14) 2_666 . ?
C Cl Ir 4.9(14) 2_666 . ?
Cl C O 7.4(8) 2_666 . ?
Cl C Ir 173.5(18) 2_666 . ?
O C Ir 179.1(15) . . ?
Cl O C 7.7(8) 2_666 . ?
C12 C11 C16 109.5(3) . . ?
C12 C11 P 112.6(2) . . ?
C16 C11 P 111.1(2) . . ?
C12 C11 H11 107.8 . . ?
C16 C11 H11 107.8 . . ?
P C11 H11 107.8 . . ?
C13 C12 C11 110.6(3) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.1(3) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
C13 C14 C15 111.8(4) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.7(4) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 110.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C26A C21A C22A 117.1(13) . . ?
C26A C21A P 120.0(14) . . ?
C22A C21A P 122.9(16) . . ?
C23A C22A C21A 121.5(14) . . ?
C23A C22A H22A 119.3 . . ?
C21A C22A H22A 119.3 . . ?
C24A C23A C22A 120.8(13) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C23A C24A C25A 117.8(13) . . ?
C23A C24A H24A 121.1 . . ?
C25A C24A H24A 121.1 . . ?
C26A C25A C24A 120.9(14) . . ?
C26A C25A H25A 119.5 . . ?
C24A C25A H25A 119.5 . . ?
C21A C26A C25A 121.5(13) . . ?
C21A C26A H26A 119.3 . . ?
C25A C26A H26A 119.3 . . ?
C32B C31B C36B 108.9(11) . . ?
C32B C31B P 119.4(14) . . ?
C36B C31B P 111.5(13) . . ?
C32B C31B H31B 105.3 . . ?
C36B C31B H31B 105.3 . . ?
P C31B H31B 105.3 . . ?
C33B C32B C31B 112.5(12) . . ?
C33B C32B H32B 109.1 . . ?
C31B C32B H32B 109.1 . . ?
C33B C32B H32C 109.1 . . ?
C31B C32B H32C 109.1 . . ?
H32B C32B H32C 107.8 . . ?
C34B C33B C32B 110.1(12) . . ?
C34B C33B H33B 109.6 . . ?
C32B C33B H33B 109.6 . . ?
C34B C33B H33C 109.6 . . ?
C32B C33B H33C 109.6 . . ?
H33B C33B H33C 108.2 . . ?
C35B C34B C33B 113.6(12) . . ?
C35B C34B H34B 108.9 . . ?
C33B C34B H34B 108.9 . . ?
C35B C34B H34C 108.9 . . ?
C33B C34B H34C 108.9 . . ?
H34B C34B H34C 107.7 . . ?
C34B C35B C36B 111.7(11) . . ?
C34B C35B H35B 109.3 . . ?
C36B C35B H35B 109.3 . . ?
C34B C35B H35C 109.3 . . ?
C36B C35B H35C 109.3 . . ?
H35B C35B H35C 107.9 . . ?
C35B C36B C31B 112.7(11) . . ?
C35B C36B H36B 109 . . ?
C31B C36B H36B 109 . . ?
C35B C36B H36C 109 . . ?
C31B C36B H36C 109 . . ?
H36B C36B H36C 107.8 . . ?
C22B C21B C26B 110.4(9) . . ?
C22B C21B P 114.0(9) . . ?
C26B C21B P 111.7(9) . . ?
C22B C21B H21B 106.8 . . ?
C26B C21B H21B 106.8 . . ?
P C21B H21B 106.8 . . ?
C23B C22B C21B 111.0(8) . . ?
C23B C22B H22B 109.4 . . ?
C21B C22B H22B 109.4 . . ?
C23B C22B H22C 109.4 . . ?
C21B C22B H22C 109.4 . . ?
H22B C22B H22C 108 . . ?
C24B C23B C22B 112.5(9) . . ?
C24B C23B H23B 109.1 . . ?
C22B C23B H23B 109.1 . . ?
C24B C23B H23C 109.1 . . ?
C22B C23B H23C 109.1 . . ?
H23B C23B H23C 107.8 . . ?
C25B C24B C23B 113.2(9) . . ?
C25B C24B H24B 108.9 . . ?
C23B C24B H24B 108.9 . . ?
C25B C24B H24C 108.9 . . ?
C23B C24B H24C 108.9 . . ?
H24B C24B H24C 107.7 . . ?
C24B C25B C26B 114.5(10) . . ?
C24B C25B H25B 108.6 . . ?
C26B C25B H25B 108.6 . . ?
C24B C25B H25C 108.6 . . ?
C26B C25B H25C 108.6 . . ?
H25B C25B H25C 107.6 . . ?
C25B C26B C21B 111.7(9) . . ?
C25B C26B H26B 109.3 . . ?
C21B C26B H26B 109.3 . . ?
C25B C26B H26C 109.3 . . ?
C21B C26B H26C 109.3 . . ?
H26B C26B H26C 107.9 . . ?
C36A C31A C32A 120.3(9) . . ?
C36A C31A P 120.1(9) . . ?
C32A C31A P 119.3(10) . . ?
C33A C32A C31A 120.1(10) . . ?
C33A C32A H32A 120 . . ?
C31A C32A H32A 120 . . ?
C34A C33A C32A 120.4(10) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C33A C34A C35A 119.0(9) . . ?
C33A C34A H34A 120.5 . . ?
C35A C34A H34A 120.5 . . ?
C34A C35A C36A 121.3(10) . . ?
C34A C35A H35A 119.4 . . ?
C36A C35A H35A 119.4 . . ?
C31A C36A C35A 118.8(10) . . ?
C31A C36A H36A 120.6 . . ?
C35A C36A H36A 120.6 . . ?
 
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
    _geom_torsion_publ_flag
C Ir P C11 -81.8(5) . . . . ?
C Ir P C21A 152.9(9) . . . . ?
C Ir P C31A 40.8(8) . . . . ?
C Ir P C21B 161.0(7) . . . . ?
C Ir P C31B 35.3(10) . . . . ?
Ir P C11 C12 64.6(3) . . . . ?
Ir P C11 C16 -58.7(3) . . . . ?
Ir P C21A C22A 136.5(13) . . . . ?
Ir P C21A C26A -43.4(19) . . . . ?
Ir P C21B C22B 169.9(8) . . . . ?
Ir P C21B C26B -64.1(12) . . . . ?
Ir P C31A C32A -151.4(10) . . . . ?
Ir P C31A C36A 34.4(14) . . . . ?
Ir P C31B C32B -175.5(13) . . . . ?
Ir P C31B C36B 56.0(17) . . . . ?