#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/80/2018066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018066
loop_
_publ_author_name
'Muller, Alfred'
'Otto, Stefanus'
_publ_section_title
;
 trans-Carbonylchloridobis(ferrocenyldiphenylphosphane-κP)rhodium(I)
 dichloromethane monosolvate and
 trans-carbonylchloridobis(ferrocenyldiphenylphosphane-κP)iridium(I)
 dichloromethane monosolvate
;
_journal_coeditor_code           GG3257
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m165
_journal_page_last               m168
_journal_paper_doi               10.1107/S0108270111014107
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe2 Ir (C5 H5)2 (C17 H14 P) Cl (C O)] , C H2 Cl2'
_chemical_formula_moiety         'C45 H38 Cl Fe2 Ir O P2, C H2 Cl2'
_chemical_formula_sum            'C46 H40 Cl3 Fe2 Ir O P2'
_chemical_formula_weight         1080.97
_chemical_name_systematic
;
trans-carbonylchloridobis(ferrocenyldiphenylphosphane-
κP)iridium(I) dichloromethane monosolvate
;
_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           SHELXL97
_cell_angle_alpha                107.903(5)
_cell_angle_beta                 96.269(5)
_cell_angle_gamma                95.225(5)
_cell_formula_units_Z            2
_cell_length_a                   9.436(5)
_cell_length_b                   12.978(5)
_cell_length_c                   18.091(5)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.40
_cell_volume                     2077.3(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18144
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5972
_reflns_number_total             9994
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3257.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               2018066
_cod_database_fobs_code          2018066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.0000 1.0000 1.0000 0.02625(11) Uani d SD 1 2 . .
Cl Cl1A -0.1245(8) 0.9324(6) 0.8718(3) 0.02625(11) Uani d PD 0.25 1 A 1
C C1A -0.116(3) 0.947(2) 0.9097(11) 0.02625(11) Uani d PD 0.25 1 A 1
O O1A -0.1689(19) 0.9243(14) 0.8396(9) 0.02625(11) Uani d PD 0.25 1 A 1
Cl Cl1B -0.0552(8) 0.9494(6) 0.8625(3) 0.02625(11) Uani d PD 0.25 1 A 2
C C1B -0.060(3) 0.968(2) 0.9005(10) 0.02625(11) Uani d PD 0.25 1 A 2
O O1B -0.095(2) 0.9352(15) 0.8285(9) 0.02625(11) Uani d PD 0.25 1 A 2
P P1 0.10449(18) 0.83919(14) 0.97508(9) 0.0256(4) Uani d . 1 1 A .
Fe Fe1 -0.19047(10) 0.64416(8) 0.94740(6) 0.0337(2) Uani d . 1 1 . .
C C111 0.1946(7) 0.8094(5) 1.0592(4) 0.0304(15) Uani d . 1 1 . .
C C112 0.1253(8) 0.8179(6) 1.1251(4) 0.0387(18) Uani d . 1 1 A .
H H112 0.0342 0.8436 1.1266 0.046 Uiso calc R 1 1 . .
C C113 0.1856(9) 0.7901(7) 1.1870(4) 0.053(2) Uani d . 1 1 . .
H H113 0.1364 0.7968 1.2310 0.064 Uiso calc R 1 1 A .
C C114 0.3142(10) 0.7534(8) 1.1863(5) 0.062(3) Uani d . 1 1 A .
H H114 0.3547 0.7326 1.2292 0.075 Uiso calc R 1 1 . .
C C115 0.3869(9) 0.7460(7) 1.1233(5) 0.061(2) Uani d . 1 1 . .
H H115 0.4793 0.7225 1.1237 0.073 Uiso calc R 1 1 A .
C C116 0.3271(8) 0.7721(6) 1.0606(5) 0.0456(19) Uani d . 1 1 A .
H H116 0.3775 0.7645 1.0169 0.055 Uiso calc R 1 1 . .
C C121 0.2476(7) 0.8419(5) 0.9136(4) 0.0298(15) Uani d . 1 1 . .
C C122 0.3363(8) 0.9383(6) 0.9279(4) 0.0451(19) Uani d . 1 1 A .
H H122 0.3224 1.0023 0.9679 0.054 Uiso calc R 1 1 . .
C C123 0.4468(10) 0.9410(7) 0.8829(5) 0.062(2) Uani d . 1 1 . .
H H123 0.5111 1.0062 0.8935 0.074 Uiso calc R 1 1 A .
C C124 0.4621(9) 0.8496(8) 0.8237(5) 0.054(2) Uani d . 1 1 A .
H H124 0.5362 0.8526 0.7925 0.065 Uiso calc R 1 1 . .
C C125 0.3741(9) 0.7546(7) 0.8083(4) 0.056(2) Uani d . 1 1 . .
H H125 0.3869 0.6918 0.7668 0.067 Uiso calc R 1 1 A .
C C126 0.2647(7) 0.7493(6) 0.8536(4) 0.0415(19) Uani d . 1 1 A .
H H126 0.2028 0.6831 0.8435 0.050 Uiso calc R 1 1 . .
C C131 -0.0034(7) 0.7093(5) 0.9236(4) 0.0290(15) Uani d . 1 1 . .
C C132 -0.1118(8) 0.6830(6) 0.8579(4) 0.0435(19) Uani d . 1 1 A .
H H132 -0.1449 0.7332 0.8334 0.052 Uiso calc R 1 1 . .
C C133 -0.1635(9) 0.5704(7) 0.8343(4) 0.054(2) Uani d . 1 1 . .
H H133 -0.2378 0.5321 0.7923 0.065 Uiso calc R 1 1 A .
C C134 -0.0839(9) 0.5253(6) 0.8849(5) 0.052(2) Uani d . 1 1 A .
H H134 -0.0955 0.4507 0.8822 0.062 Uiso calc R 1 1 . .
C C135 0.0154(8) 0.6088(6) 0.9398(4) 0.0397(18) Uani d . 1 1 A .
H H135 0.0823 0.6005 0.9801 0.048 Uiso calc R 1 1 . .
C C141 -0.2590(8) 0.7577(7) 1.0370(5) 0.049(2) Uani d . 1 1 . .
H H141 -0.2134 0.8300 1.0638 0.059 Uiso calc R 1 1 . .
C C142 -0.3611(9) 0.7267(8) 0.9708(5) 0.059(2) Uani d . 1 1 . .
H H142 -0.3965 0.7731 0.9433 0.071 Uiso calc R 1 1 . .
C C143 -0.4034(9) 0.6127(8) 0.9514(6) 0.062(3) Uani d . 1 1 . .
H H143 -0.4742 0.5691 0.9092 0.074 Uiso calc R 1 1 . .
C C144 -0.3229(10) 0.5758(8) 1.0050(6) 0.068(3) Uani d . 1 1 . .
H H144 -0.3279 0.5025 1.0052 0.081 Uiso calc R 1 1 . .
C C145 -0.2335(9) 0.6652(7) 1.0584(5) 0.054(2) Uani d . 1 1 . .
H H145 -0.1673 0.6638 1.1015 0.065 Uiso calc R 1 1 . .
Ir Ir2 0.5000 0.5000 0.5000 0.02909(11) Uani d SDU 1 2 . .
Cl Cl2 0.5257(6) 0.6130(4) 0.6322(2) 0.0595(10) Uani d PDU 0.50 1 . .
C C2 0.526(2) 0.5731(14) 0.5923(9) 0.0509(10) Uani d PU 0.50 1 . .
O O2 0.5565(16) 0.6268(11) 0.6658(6) 0.0568(12) Uani d PU 0.50 1 . .
P P2 0.42512(19) 0.35151(14) 0.53915(10) 0.0294(4) Uani d . 1 1 . .
Fe Fe2 0.10788(11) 0.23977(8) 0.41240(6) 0.0356(2) Uani d . 1 1 . .
C C211 0.5796(7) 0.2861(6) 0.5632(4) 0.0318(16) Uani d . 1 1 . .
C C212 0.7015(8) 0.3478(7) 0.6075(5) 0.049(2) Uani d . 1 1 . .
H H212 0.7048 0.4249 0.6261 0.058 Uiso calc R 1 1 . .
C C213 0.8210(9) 0.3015(8) 0.6262(5) 0.063(3) Uani d . 1 1 . .
H H213 0.9046 0.3466 0.6578 0.076 Uiso calc R 1 1 . .
C C214 0.8184(9) 0.1908(7) 0.5992(5) 0.053(2) Uani d . 1 1 . .
H H214 0.9006 0.1586 0.6113 0.063 Uiso calc R 1 1 . .
C C215 0.6998(10) 0.1280(8) 0.5557(6) 0.078(3) Uani d . 1 1 . .
H H215 0.6977 0.0509 0.5375 0.094 Uiso calc R 1 1 . .
C C216 0.5787(9) 0.1743(7) 0.5367(5) 0.061(3) Uani d . 1 1 . .
H H216 0.4954 0.1286 0.5054 0.073 Uiso calc R 1 1 . .
C C221 0.3455(7) 0.3882(5) 0.6299(4) 0.0285(15) Uani d . 1 1 . .
C C222 0.3815(9) 0.3492(7) 0.6909(4) 0.052(2) Uani d . 1 1 . .
H H222 0.4502 0.2992 0.6858 0.063 Uiso calc R 1 1 . .
C C223 0.3222(10) 0.3795(8) 0.7588(5) 0.064(3) Uani d . 1 1 . .
H H223 0.3540 0.3553 0.8015 0.077 Uiso calc R 1 1 . .
C C224 0.2127(8) 0.4475(6) 0.7639(4) 0.046(2) Uani d . 1 1 . .
H H224 0.1669 0.4668 0.8095 0.055 Uiso calc R 1 1 . .
C C225 0.1725(8) 0.4858(6) 0.7034(4) 0.0403(18) Uani d . 1 1 . .
H H225 0.0989 0.5317 0.7069 0.048 Uiso calc R 1 1 . .
C C226 0.2392(8) 0.4576(6) 0.6372(4) 0.0395(18) Uani d . 1 1 . .
H H226 0.2124 0.4858 0.5958 0.047 Uiso calc R 1 1 . .
C C231 0.2961(7) 0.2378(5) 0.4777(4) 0.0313(16) Uani d . 1 1 . .
C C232 0.1779(8) 0.1858(6) 0.5031(4) 0.0376(17) Uani d . 1 1 . .
H H232 0.1519 0.2071 0.5544 0.045 Uiso calc R 1 1 . .
C C233 0.1072(8) 0.0973(6) 0.4381(5) 0.050(2) Uani d . 1 1 . .
H H233 0.0243 0.0498 0.4381 0.060 Uiso calc R 1 1 . .
C C234 0.1799(9) 0.0915(6) 0.3737(5) 0.047(2) Uani d . 1 1 . .
H H234 0.1555 0.0389 0.3229 0.057 Uiso calc R 1 1 . .
C C235 0.2955(8) 0.1770(6) 0.3971(4) 0.0396(18) Uani d . 1 1 . .
H H235 0.3620 0.1917 0.3646 0.047 Uiso calc R 1 1 . .
C C241 0.0911(9) 0.3982(6) 0.4218(4) 0.047(2) Uani d . 1 1 . .
H H241 0.1590 0.4600 0.4508 0.056 Uiso calc R 1 1 . .
C C242 -0.0225(9) 0.3552(7) 0.4514(5) 0.056(2) Uani d . 1 1 . .
H H242 -0.0444 0.3807 0.5035 0.067 Uiso calc R 1 1 . .
C C243 -0.1000(10) 0.2647(7) 0.3878(6) 0.071(3) Uani d . 1 1 . .
H H243 -0.1845 0.2202 0.3895 0.085 Uiso calc R 1 1 . .
C C244 -0.0273(11) 0.2541(9) 0.3223(5) 0.072(3) Uani d . 1 1 . .
H H244 -0.0535 0.1998 0.2723 0.087 Uiso calc R 1 1 . .
C C245 0.0899(10) 0.3367(7) 0.3430(5) 0.054(2) Uani d . 1 1 . .
H H245 0.1564 0.3489 0.3097 0.065 Uiso calc R 1 1 . .
C C3 0.2694(17) 0.0340(17) 0.7159(12) 0.245(2) Uani d DU 1 1 . .
H H3A 0.2128 -0.0396 0.6966 0.294 Uiso calc R 1 1 . .
H H3B 0.3169 0.0409 0.7691 0.294 Uiso calc R 1 1 . .
Cl Cl3 0.3924(7) 0.0191(5) 0.6685(4) 0.244(2) Uani d DU 1 1 . .
Cl Cl4 0.1573(7) 0.1062(5) 0.7328(4) 0.245(2) Uani d DU 1 1 . .
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'
Fe Fe 0.3463 0.8444 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1B Ir1 P1 . 2_577 89.9(9) ?
C1B Ir1 P1 2_577 2_577 90.1(9) ?
C1A Ir1 P1 . 2_577 88.9(9) ?
C1A Ir1 P1 2_577 2_577 91.1(9) ?
C1B Ir1 P1 . . 90.1(9) ?
C1B Ir1 P1 2_577 . 89.9(9) ?
C1A Ir1 P1 . . 91.1(9) ?
C1A Ir1 P1 2_577 . 88.9(9) ?
C1A Ir1 Cl1A 2_577 . 171.8(9) ?
P1 Ir1 Cl1A 2_577 . 91.65(17) ?
P1 Ir1 Cl1A . . 88.35(17) ?
C1A Ir1 Cl1A . 2_577 171.8(9) ?
P1 Ir1 Cl1A 2_577 2_577 88.35(17) ?
P1 Ir1 Cl1A . 2_577 91.65(17) ?
C1B Ir1 Cl1B 2_577 . 173.1(10) ?
P1 Ir1 Cl1B 2_577 . 95.17(17) ?
P1 Ir1 Cl1B . . 84.83(17) ?
C1B Ir1 Cl1B . 2_577 173.1(10) ?
P1 Ir1 Cl1B 2_577 2_577 84.83(17) ?
P1 Ir1 Cl1B . 2_577 95.17(17) ?
C1A Cl1A O1A . . 146(3) ?
O1A Cl1A Ir1 . . 164.7(19) ?
Cl1A C1A Ir1 . . 149(3) ?
O1A C1A Ir1 . . 163(2) ?
O1B Cl1B C1B . . 140(3) ?
O1B Cl1B Ir1 . . 158(2) ?
Cl1B C1B Ir1 . . 155(3) ?
O1B C1B Ir1 . . 173(2) ?
C131 P1 C111 . . 100.5(3) ?
C131 P1 C121 . . 102.8(3) ?
C111 P1 C121 . . 103.4(3) ?
C131 P1 Ir1 . . 120.1(2) ?
C111 P1 Ir1 . . 117.4(2) ?
C121 P1 Ir1 . . 110.3(2) ?
C116 C111 C112 . . 116.6(6) ?
C116 C111 P1 . . 123.5(6) ?
C112 C111 P1 . . 119.8(5) ?
C113 C112 C111 . . 121.4(7) ?
C113 C112 H112 . . 119.3 ?
C111 C112 H112 . . 119.3 ?
C114 C113 C112 . . 120.6(8) ?
C114 C113 H113 . . 119.7 ?
C112 C113 H113 . . 119.7 ?
C113 C114 C115 . . 119.7(7) ?
C113 C114 H114 . . 120.1 ?
C115 C114 H114 . . 120.1 ?
C116 C115 C114 . . 120.4(8) ?
C116 C115 H115 . . 119.8 ?
C114 C115 H115 . . 119.8 ?
C115 C116 C111 . . 121.3(7) ?
C115 C116 H116 . . 119.3 ?
C111 C116 H116 . . 119.3 ?
C122 C121 C126 . . 120.5(6) ?
C122 C121 P1 . . 118.7(5) ?
C126 C121 P1 . . 120.8(5) ?
C121 C122 C123 . . 119.3(7) ?
C121 C122 H122 . . 120.3 ?
C123 C122 H122 . . 120.3 ?
C124 C123 C122 . . 119.7(8) ?
C124 C123 H123 . . 120.1 ?
C122 C123 H123 . . 120.1 ?
C125 C124 C123 . . 121.5(7) ?
C125 C124 H124 . . 119.2 ?
C123 C124 H124 . . 119.2 ?
C124 C125 C126 . . 119.8(7) ?
C124 C125 H125 . . 120.1 ?
C126 C125 H125 . . 120.1 ?
C121 C126 C125 . . 119.2(7) ?
C121 C126 H126 . . 120.4 ?
C125 C126 H126 . . 120.4 ?
C132 C131 C135 . . 106.8(6) ?
C132 C131 P1 . . 128.4(5) ?
C135 C131 P1 . . 124.6(5) ?
C133 C132 C131 . . 109.4(7) ?
C133 C132 H132 . . 125.3 ?
C131 C132 H132 . . 125.3 ?
C132 C133 C134 . . 107.1(7) ?
C132 C133 H133 . . 126.4 ?
C134 C133 H133 . . 126.4 ?
C135 C134 C133 . . 109.1(7) ?
C135 C134 H134 . . 125.4 ?
C133 C134 H134 . . 125.4 ?
C134 C135 C131 . . 107.4(7) ?
C134 C135 H135 . . 126.3 ?
C131 C135 H135 . . 126.3 ?
C142 C141 C145 . . 109.1(8) ?
C142 C141 H141 . . 125.5 ?
C145 C141 H141 . . 125.5 ?
C141 C142 C143 . . 107.1(8) ?
C141 C142 H142 . . 126.5 ?
C143 C142 H142 . . 126.5 ?
C144 C143 C142 . . 108.0(9) ?
C144 C143 H143 . . 126.0 ?
C142 C143 H143 . . 126.0 ?
C143 C144 C145 . . 108.2(9) ?
C143 C144 H144 . . 125.9 ?
C145 C144 H144 . . 125.9 ?
C144 C145 C141 . . 107.6(8) ?
C144 C145 H145 . . 126.2 ?
C141 C145 H145 . . 126.2 ?
C2 Ir2 P2 2_666 2_666 87.3(6) ?
C2 Ir2 P2 . 2_666 92.7(6) ?
C2 Ir2 P2 2_666 . 92.7(6) ?
C2 Ir2 P2 . . 87.3(6) ?
C2 Ir2 Cl2 . 2_666 176.3(7) ?
P2 Ir2 Cl2 2_666 2_666 88.99(13) ?
P2 Ir2 Cl2 . 2_666 91.01(13) ?
C2 Ir2 Cl2 2_666 . 176.3(7) ?
P2 Ir2 Cl2 2_666 . 91.01(13) ?
P2 Ir2 Cl2 . . 88.99(13) ?
O2 Cl2 C2 . . 142(3) ?
O2 Cl2 Ir2 . . 150.0(18) ?
Cl2 C2 Ir2 . . 168(2) ?
O2 C2 Ir2 . . 174.8(17) ?
C231 P2 C221 . . 100.9(3) ?
C231 P2 C211 . . 103.3(3) ?
C221 P2 C211 . . 103.2(3) ?
C231 P2 Ir2 . . 122.9(2) ?
C221 P2 Ir2 . . 114.0(2) ?
C211 P2 Ir2 . . 110.3(2) ?
C212 C211 C216 . . 117.5(7) ?
C212 C211 P2 . . 120.2(5) ?
C216 C211 P2 . . 122.3(6) ?
C211 C212 C213 . . 121.9(8) ?
C211 C212 H212 . . 119.0 ?
C213 C212 H212 . . 119.0 ?
C214 C213 C212 . . 119.7(8) ?
C214 C213 H213 . . 120.1 ?
C212 C213 H213 . . 120.1 ?
C215 C214 C213 . . 119.7(8) ?
C215 C214 H214 . . 120.1 ?
C213 C214 H214 . . 120.1 ?
C214 C215 C216 . . 120.7(8) ?
C214 C215 H215 . . 119.6 ?
C216 C215 H215 . . 119.6 ?
C211 C216 C215 . . 120.4(8) ?
C211 C216 H216 . . 119.8 ?
C215 C216 H216 . . 119.8 ?
C222 C221 C226 . . 117.8(6) ?
C222 C221 P2 . . 123.7(5) ?
C226 C221 P2 . . 118.5(5) ?
C223 C222 C221 . . 122.5(7) ?
C223 C222 H222 . . 118.8 ?
C221 C222 H222 . . 118.8 ?
C222 C223 C224 . . 118.5(7) ?
C222 C223 H223 . . 120.7 ?
C224 C223 H223 . . 120.7 ?
C225 C224 C223 . . 120.2(7) ?
C225 C224 H224 . . 119.9 ?
C223 C224 H224 . . 119.9 ?
C224 C225 C226 . . 119.8(7) ?
C224 C225 H225 . . 120.1 ?
C226 C225 H225 . . 120.1 ?
C225 C226 C221 . . 121.2(7) ?
C225 C226 H226 . . 119.4 ?
C221 C226 H226 . . 119.4 ?
C235 C231 C232 . . 106.4(6) ?
C235 C231 P2 . . 127.7(6) ?
C232 C231 P2 . . 125.8(5) ?
C233 C232 C231 . . 108.0(6) ?
C233 C232 H232 . . 126.0 ?
C231 C232 H232 . . 126.0 ?
C234 C233 C232 . . 108.5(7) ?
C234 C233 H233 . . 125.7 ?
C232 C233 H233 . . 125.7 ?
C233 C234 C235 . . 108.4(7) ?
C233 C234 H234 . . 125.8 ?
C235 C234 H234 . . 125.8 ?
C234 C235 C231 . . 108.7(7) ?
C234 C235 H235 . . 125.7 ?
C231 C235 H235 . . 125.7 ?
C242 C241 C245 . . 109.8(8) ?
C242 C241 H241 . . 125.1 ?
C245 C241 H241 . . 125.1 ?
C241 C242 C243 . . 106.6(8) ?
C241 C242 H242 . . 126.7 ?
C243 C242 H242 . . 126.7 ?
C244 C243 C242 . . 107.3(9) ?
C244 C243 H243 . . 126.3 ?
C242 C243 H243 . . 126.3 ?
C245 C244 C243 . . 108.8(9) ?
C245 C244 H244 . . 125.6 ?
C243 C244 H244 . . 125.6 ?
C244 C245 C241 . . 107.4(8) ?
C244 C245 H245 . . 126.3 ?
C241 C245 H245 . . 126.3 ?
Cl4 C3 Cl3 . . 138.4(19) ?
Cl4 C3 H3A . . 102.5 ?
Cl3 C3 H3A . . 102.5 ?
Cl4 C3 H3B . . 102.5 ?
Cl3 C3 H3B . . 102.5 ?
H3A C3 H3B . . 104.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C1B . 1.736(17) ?
Ir1 C1B 2_577 1.736(17) ?
Ir1 C1A . 1.767(18) ?
Ir1 C1A 2_577 1.767(18) ?
Ir1 P1 2_577 2.3290(18) ?
Ir1 P1 . 2.3290(18) ?
Ir1 Cl1A . 2.345(5) ?
Ir1 Cl1A 2_577 2.345(5) ?
Ir1 Cl1B . 2.354(4) ?
Ir1 Cl1B 2_577 2.354(4) ?
C1A O1A . 1.244(19) ?
C1B O1B . 1.235(19) ?
P1 C131 . 1.806(7) ?
P1 C111 . 1.824(7) ?
P1 C121 . 1.845(6) ?
C111 C116 . 1.382(9) ?
C111 C112 . 1.402(9) ?
C112 C113 . 1.362(9) ?
C112 H112 . 0.9500 ?
C113 C114 . 1.343(11) ?
C113 H113 . 0.9500 ?
C114 C115 . 1.376(11) ?
C114 H114 . 0.9500 ?
C115 C116 . 1.361(10) ?
C115 H115 . 0.9500 ?
C116 H116 . 0.9500 ?
C121 C122 . 1.377(9) ?
C121 C126 . 1.385(9) ?
C122 C123 . 1.395(10) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.363(11) ?
C123 H123 . 0.9500 ?
C124 C125 . 1.357(11) ?
C124 H124 . 0.9500 ?
C125 C126 . 1.396(9) ?
C125 H125 . 0.9500 ?
C126 H126 . 0.9500 ?
C131 C132 . 1.414(9) ?
C131 C135 . 1.443(9) ?
C132 C133 . 1.413(10) ?
C132 H132 . 0.9500 ?
C133 C134 . 1.415(11) ?
C133 H133 . 0.9500 ?
C134 C135 . 1.410(10) ?
C134 H134 . 0.9500 ?
C135 H135 . 0.9500 ?
C141 C142 . 1.381(11) ?
C141 C145 . 1.402(11) ?
C141 H141 . 0.9500 ?
C142 C143 . 1.420(12) ?
C142 H142 . 0.9500 ?
C143 C144 . 1.391(12) ?
C143 H143 . 0.9500 ?
C144 C145 . 1.395(12) ?
C144 H144 . 0.9500 ?
C145 H145 . 0.9500 ?
Ir2 C2 2_666 1.626(15) ?
Ir2 C2 . 1.626(15) ?
Ir2 P2 2_666 2.3270(19) ?
Ir2 P2 . 2.3270(19) ?
Ir2 Cl2 2_666 2.362(3) ?
Ir2 Cl2 . 2.362(3) ?
Cl2 O2 . 0.609(11) ?
Cl2 C2 . 0.747(15) ?
C2 O2 . 1.283(17) ?
P2 C231 . 1.807(7) ?
P2 C221 . 1.828(6) ?
P2 C211 . 1.830(7) ?
C211 C212 . 1.357(10) ?
C211 C216 . 1.380(10) ?
C212 C213 . 1.383(10) ?
C212 H212 . 0.9500 ?
C213 C214 . 1.364(12) ?
C213 H213 . 0.9500 ?
C214 C215 . 1.336(12) ?
C214 H214 . 0.9500 ?
C215 C216 . 1.397(10) ?
C215 H215 . 0.9500 ?
C216 H216 . 0.9500 ?
C221 C222 . 1.372(9) ?
C221 C226 . 1.399(9) ?
C222 C223 . 1.367(10) ?
C222 H222 . 0.9500 ?
C223 C224 . 1.411(10) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.366(10) ?
C224 H224 . 0.9500 ?
C225 C226 . 1.378(9) ?
C225 H225 . 0.9500 ?
C226 H226 . 0.9500 ?
C231 C235 . 1.429(9) ?
C231 C232 . 1.441(9) ?
C232 C233 . 1.417(10) ?
C232 H232 . 0.9500 ?
C233 C234 . 1.401(10) ?
C233 H233 . 0.9500 ?
C234 C235 . 1.411(10) ?
C234 H234 . 0.9500 ?
C235 H235 . 0.9500 ?
C241 C242 . 1.396(11) ?
C241 C245 . 1.403(10) ?
C241 H241 . 0.9500 ?
C242 C243 . 1.438(11) ?
C242 H242 . 0.9500 ?
C243 C244 . 1.410(13) ?
C243 H243 . 0.9500 ?
C244 C245 . 1.399(12) ?
C244 H244 . 0.9500 ?
C245 H245 . 0.9500 ?
C3 Cl4 . 1.472(13) ?
C3 Cl3 . 1.509(13) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C125 H125 O2 . 0.95 2.56 3.349(15) 140.7 ?
C235 H235 Cl2 2_666 0.95 2.64 3.286(9) 125.9 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ir1 P1 C131 C141 . . . . -49.5(3) ?
Ir2 P2 C231 C241 . . . . -42.2(3) ?
Ir1 Cl1A C1A O1A . . . . 156(4) ?
P1 Ir1 Cl1B O1B 2_577 . . . -63(5) ?
P1 Ir1 Cl1B O1B . . . . 117(5) ?
Ir1 Cl1B C1B O1B . . . . -167(5) ?
O1B Cl1B C1B Ir1 . . . . 167(5) ?
C1B Ir1 P1 C131 . . . . -55.9(10) ?
C1B Ir1 P1 C131 2_577 . . . 124.1(10) ?
C1A Ir1 P1 C131 . . . . -35.2(9) ?
C1A Ir1 P1 C131 2_577 . . . 144.8(9) ?
Cl1A Ir1 P1 C131 . . . . -42.9(3) ?
Cl1A Ir1 P1 C131 2_577 . . . 137.1(3) ?
Cl1B Ir1 P1 C131 . . . . -60.3(3) ?
Cl1B Ir1 P1 C131 2_577 . . . 119.7(3) ?
C1B Ir1 P1 C111 . . . . -178.5(10) ?
C1B Ir1 P1 C111 2_577 . . . 1.5(10) ?
C1A Ir1 P1 C111 . . . . -157.8(9) ?
Cl1A Ir1 P1 C111 . . . . -165.5(3) ?
Cl1B Ir1 P1 C111 . . . . 177.0(3) ?
Cl1B Ir1 P1 C111 2_577 . . . -3.0(3) ?
C1B Ir1 P1 C121 . . . . 63.4(10) ?
C1B Ir1 P1 C121 2_577 . . . -116.6(10) ?
C1A Ir1 P1 C121 . . . . 84.1(9) ?
C1A Ir1 P1 C121 2_577 . . . -95.9(9) ?
Cl1A Ir1 P1 C121 . . . . 76.4(3) ?
Cl1A Ir1 P1 C121 2_577 . . . -103.6(3) ?
Cl1B Ir1 P1 C121 . . . . 59.0(3) ?
Cl1B Ir1 P1 C121 2_577 . . . -121.0(3) ?
C131 P1 C111 C116 . . . . 92.1(6) ?
C121 P1 C111 C116 . . . . -13.9(7) ?
Ir1 P1 C111 C116 . . . . -135.6(6) ?
C131 P1 C111 C112 . . . . -84.0(6) ?
C121 P1 C111 C112 . . . . 169.9(5) ?
Ir1 P1 C111 C112 . . . . 48.2(6) ?
C116 C111 C112 C113 . . . . -0.3(11) ?
P1 C111 C112 C113 . . . . 176.1(6) ?
C111 C112 C113 C114 . . . . -0.1(13) ?
C112 C113 C114 C115 . . . . 1.4(14) ?
C113 C114 C115 C116 . . . . -2.2(14) ?
C114 C115 C116 C111 . . . . 1.8(13) ?
C112 C111 C116 C115 . . . . -0.5(11) ?
P1 C111 C116 C115 . . . . -176.8(6) ?
C131 P1 C121 C122 . . . . 168.8(6) ?
C111 P1 C121 C122 . . . . -86.9(6) ?
Ir1 P1 C121 C122 . . . . 39.5(6) ?
C131 P1 C121 C126 . . . . -10.5(6) ?
C111 P1 C121 C126 . . . . 93.8(6) ?
Ir1 P1 C121 C126 . . . . -139.8(5) ?
C126 C121 C122 C123 . . . . -2.0(11) ?
P1 C121 C122 C123 . . . . 178.7(6) ?
C121 C122 C123 C124 . . . . 2.5(12) ?
C122 C123 C124 C125 . . . . -1.5(13) ?
C123 C124 C125 C126 . . . . 0.1(14) ?
C122 C121 C126 C125 . . . . 0.7(11) ?
P1 C121 C126 C125 . . . . 179.9(6) ?
C124 C125 C126 C121 . . . . 0.3(12) ?
C111 P1 C131 C132 . . . . 171.5(6) ?
C121 P1 C131 C132 . . . . -81.9(6) ?
Ir1 P1 C131 C132 . . . . 41.0(7) ?
C111 P1 C131 C135 . . . . -13.6(6) ?
C121 P1 C131 C135 . . . . 92.9(6) ?
Ir1 P1 C131 C135 . . . . -144.1(5) ?
C135 C131 C132 C133 . . . . 1.6(8) ?
P1 C131 C132 C133 . . . . 177.2(5) ?
C131 C132 C133 C134 . . . . -1.3(8) ?
C132 C133 C134 C135 . . . . 0.5(9) ?
C133 C134 C135 C131 . . . . 0.5(8) ?
C132 C131 C135 C134 . . . . -1.3(7) ?
P1 C131 C135 C134 . . . . -177.1(5) ?
C145 C141 C142 C143 . . . . 1.6(9) ?
C141 C142 C143 C144 . . . . -1.7(9) ?
C142 C143 C144 C145 . . . . 1.3(10) ?
C143 C144 C145 C141 . . . . -0.3(9) ?
C142 C141 C145 C144 . . . . -0.8(9) ?
P2 Ir2 Cl2 O2 2_666 . . . -112(3) ?
P2 Ir2 Cl2 O2 . . . . 68(3) ?
Ir2 Cl2 O2 C2 . . . . -1(2) ?
C2 Ir2 P2 C231 2_666 . . . -29.0(7) ?
C2 Ir2 P2 C231 . . . . 151.0(7) ?
Cl2 Ir2 P2 C231 2_666 . . . -32.4(3) ?
Cl2 Ir2 P2 C231 . . . . 147.6(3) ?
C2 Ir2 P2 C221 2_666 . . . -151.3(7) ?
C2 Ir2 P2 C221 . . . . 28.7(7) ?
Cl2 Ir2 P2 C221 2_666 . . . -154.6(3) ?
Cl2 Ir2 P2 C221 . . . . 25.4(3) ?
C2 Ir2 P2 C211 2_666 . . . 93.1(7) ?
C2 Ir2 P2 C211 . . . . -86.9(7) ?
Cl2 Ir2 P2 C211 . . . . -90.2(3) ?
C231 P2 C211 C212 . . . . 177.9(6) ?
C221 P2 C211 C212 . . . . -77.3(6) ?
Ir2 P2 C211 C212 . . . . 44.9(6) ?
C231 P2 C211 C216 . . . . -1.0(7) ?
C221 P2 C211 C216 . . . . 103.8(7) ?
Ir2 P2 C211 C216 . . . . -134.0(6) ?
C216 C211 C212 C213 . . . . -0.4(12) ?
P2 C211 C212 C213 . . . . -179.3(6) ?
C211 C212 C213 C214 . . . . 0.6(13) ?
C212 C213 C214 C215 . . . . -0.8(14) ?
C213 C214 C215 C216 . . . . 0.7(15) ?
C212 C211 C216 C215 . . . . 0.3(12) ?
P2 C211 C216 C215 . . . . 179.2(7) ?
C214 C215 C216 C211 . . . . -0.5(15) ?
C231 P2 C221 C222 . . . . 93.6(7) ?
C211 P2 C221 C222 . . . . -13.0(7) ?
Ir2 P2 C221 C222 . . . . -132.7(6) ?
C231 P2 C221 C226 . . . . -84.7(6) ?
C211 P2 C221 C226 . . . . 168.7(6) ?
Ir2 P2 C221 C226 . . . . 49.0(6) ?
C226 C221 C222 C223 . . . . -2.9(12) ?
P2 C221 C222 C223 . . . . 178.8(7) ?
C221 C222 C223 C224 . . . . 4.5(14) ?
C222 C223 C224 C225 . . . . -3.0(13) ?
C223 C224 C225 C226 . . . . 0.1(12) ?
C224 C225 C226 C221 . . . . 1.5(11) ?
C222 C221 C226 C225 . . . . -0.1(11) ?
P2 C221 C226 C225 . . . . 178.3(6) ?
C221 P2 C231 C235 . . . . 176.5(6) ?
C211 P2 C231 C235 . . . . -76.9(6) ?
Ir2 P2 C231 C235 . . . . 48.4(7) ?
C221 P2 C231 C232 . . . . -8.2(6) ?
C211 P2 C231 C232 . . . . 98.4(6) ?
Ir2 P2 C231 C232 . . . . -136.3(5) ?
C235 C231 C232 C233 . . . . -1.2(8) ?
P2 C231 C232 C233 . . . . -177.3(5) ?
C231 C232 C233 C234 . . . . 1.3(8) ?
C232 C233 C234 C235 . . . . -0.8(8) ?
C233 C234 C235 C231 . . . . 0.1(8) ?
C232 C231 C235 C234 . . . . 0.7(8) ?
P2 C231 C235 C234 . . . . 176.7(5) ?
C245 C241 C242 C243 . . . . -1.5(9) ?
C241 C242 C243 C244 . . . . 1.8(9) ?
C242 C243 C244 C245 . . . . -1.5(10) ?
C243 C244 C245 C241 . . . . 0.6(10) ?
C242 C241 C245 C244 . . . . 0.6(9) ?
