#------------------------------------------------------------------------------
#$Date: 2016-03-31 10:34:59 +0300 (Thu, 31 Mar 2016) $
#$Revision: 180655 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001539.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_2001539
loop_
_publ_author_name
'Farid\dag, Ramy S.'
'Henling, Lawrence M.'
'Gray, Harry B.'
_publ_contact_author
;
      Larry Henling
      The Beckman Institute
      Mail Code 139-74
      California Institute of Technology
      Pasadena
      California  91125
      USA
;
_publ_section_title
;
 Structure of dicarbonylbis-(μ-3,5-dimethylpyrazolyl)-bis(4-tolyl
 diphenylphosphinite)diiridium(I)--dichloromethane (1/1)
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           ST1021
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1363
_journal_page_last               1365
_journal_paper_doi               10.1107/S010827019201299X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C50 H48 Ir2 N4 O4 P2,C H2 Cl2'
_chemical_formula_sum            'C51 H50 Cl2 Ir2 N4 O4 P2'
_chemical_formula_weight         1300.28
_chemical_name_systematic
;
 Dicarbonylbis(μ-3,5-dimethylpyrazolyl)bis(O-4-tolyl-P,P-diphenylphosphinite)diiridium(I)
 dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol.IV, Table 2.2B)'
_audit_creation_method           'text editor'
_cell_angle_alpha                90
_cell_angle_beta                 101.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.677(2)
_cell_length_b                   13.8170(10)
_cell_length_c                   20.225(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      15
_cell_volume                     5116.8(10)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection
' CAD-4 software (Schagen, Straver, van Meurs & Williams, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CRYM
_computing_structure_refinement  CRYM
_computing_structure_solution    CRYM
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14173
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.391
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.78
_refine_diff_density_min         -.64
_refine_ls_extinction_coef       0.092E-6(3)
_refine_ls_extinction_method     'B-C type 1 isotropic'
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         6662
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0025
_refine_ls_wR_factor_obs         0.0025
_reflns_number_observed          6662
_reflns_number_total             6662
_cod_data_source_file            st1021.cif
_cod_data_source_block           CRYM
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001539
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Ir(1) 0.25396(1) 0.05931(1) 0.83242(1) .0370(1) Uani 1
Ir(2) 0.22477(1) 0.28327(2) 0.87831(1) .0384(5) Uani 1
P(1) 0.24573(7) -0.0576(1) 0.90619(1) .0438(3) Uani 1
P(2) 0.32749(8) 0.3689(1) 0.90235(7) .0444(3) Uani 1
N(1) 0.2567(2) 0.1699(3) 0.7636(2) .041(1) Uani 1
N(2) 0.2361(2) 0.2607(3) 0.7798(2) .041(1) Uani 1
N(3) 0.1458(2) 0.1024(3) 0.8281(2) .043(1) Uani 1
N(4) 0.1346(2) 0.1941(3) 0.8505(2) .044(1) Uani 1
O(1) 0.4071(2) 0.0045(3) 0.8293(2) .078(1) Uani 1
O(2) 0.1901(3) 0.3201(3) 1.0135(2) .083(1) Uani 1
O(3) 0.2176(2) -0.1645(3) 0.8786(2) .058(1) Uani 1
O(4) 0.3235(2) 0.4862(2) 0.9104(2) .056(1) Uani 1
C(1) 0.3465(3) 0.0257(4) 0.8308(3) .055(2) Uani 1
C(2) 0.2050(3) 0.3056(4) 0.9610(3) .058(2) Uani 1
C(3) 0.2700(3) 0.1753(4) 0.7005(3) .053(2) Uani 1
C(4) 0.2360(3) 0.3200(4) 0.7278(3) .052(2) Uani 1
C(5) 0.2577(3) 0.2681(4) 0.6771(3) .057(2) Uani 1
C(6) 0.2934(4) 0.0880(5) 0.6668(3) .088(2) Uani 1
C(7) 0.2126(4) 0.4232(4) 0.7305(3) .073(2) Uani 1
C(8) 0.0811(3) 0.0579(4) 0.8120(3) .055(2) Uani 1
C(9) 0.0631(3) 0.2048(5) 0.8470(3) .059(2) Uani 1
C(10) 0.0281(3) 0.1204(5) 0.8231(3) .070(2) Uani 1
C(11) 0.0745(4) -0.0424(5) 0.7848(4) .084(2) Uani 1
C(12) 0.0318(4) 0.2971(5) 0.8673(4) .090(2) Uani 1
C(13) 0.2366(3) -0.2126(4) 0.8231(3) .051(1) Uani 1
C(14) 0.1824(3) -0.2647(4) 0.7831(3) .058(2) Uani 1
C(15) 0.1987(3) -0.3147(4) 0.7288(3) .066(2) Uani 1
C(16) 0.2668(3) -0.3135(4) 0.7135(3) .061(2) Uani 1
C(17) 0.3199(3) -0.2608(5) 0.7550(4) .073(2) Uani 1
C(18) 0.3057(3) -0.2108(4) 0.8100(3) .062(2) Uani 1
C(19) 0.2830(4) -0.3656(5) 0.6525(4) .090(2) Uani 1
C(20) 0.2791(3) 0.5284(4) 0.9511(3) .052(2) Uani 1
C(21) 0.3087(4) 0.5538(4) 1.0151(3) .066(2) Uani 1
C(22) 0.2653(5) 0.5975(5) 1.0548(4) .086(2) Uani 1
C(23) 0.1932(5) 0.6133(5) 1.0303(5) .090(3) Uani 1
C(24) 0.1649(5) 0.5887(6) 0.9652(5) .108(3) Uani 1
C(25) 0.2078(4) 0.5465(5) 0.9249(4) .088(2) Uani 1
C(26) 0.1439(6) 0.6554(6) 1.0748(6) .162(4) Uani 1
C(27) 0.3285(3) -0.0854(4) 0.9670(3) .049(1) Uani 1
C(28) 0.3455(4) -0.1792(4) 0.9904(3) .065(2) Uani 1
C(29) 0.4075(4) -0.1951(5) 1.0400(4) .083(2) Uani 1
C(30) 0.4508(4) -0.1209(7) 1.0666(4) .088(2) Uani 1
C(31) 0.4345(4) -0.0292(6) 1.0445(4) .083(2) Uani 1
C(32) 0.3739(3) -0.0111(5) 0.9947(3) .065(2) Uani 1
C(33) 0.3914(3) 0.3350(4) 0.9793(3) .047(1) Uani 1
C(34) 0.4586(3) 0.3813(5) 0.9961(3) .067(2) Uani 1
C(35) 0.5068(3) 0.3585(5) 1.0544(3) .075(2) Uani 1
C(36) 0.4890(4) 0.2900(6) 1.0971(3) .081(2) Uani 1
C(37) 0.4232(4) 0.2420(6) 1.0807(3) .085(2) Uani 1
C(38) 0.3758(3) 0.2641(4) 1.0213(3) .064(2) Uani 1
C(39) 0.3859(3) 0.3707(4) 0.8405(2) .047(1) Uani 1
C(40) 0.4139(3) 0.2828(4) 0.8237(3) .056(2) Uani 1
C(41) 0.4623(3) 0.2792(5) 0.7798(3) .069(2) Uani 1
C(42) 0.4817(4) 0.3639(6) 0.7520(3) .079(2) Uani 1
C(43) 0.4531(4) 0.4502(5) 0.7673(4) .083(2) Uani 1
C(44) 0.4055(4) 0.4555(4) 0.8117(3) .069(2) Uani 1
C(45) 0.1804(3) -0.0385(4) 0.9609(3) .044(1) Uani 1
C(46) 0.1787(3) 0.0525(4) 0.9900(3) .060(2) Uani 1
C(47) 0.1326(3) 0.0710(5) 1.0341(3) .066(2) Uani 1
C(48) 0.0882(3) -0.0005(6) 1.0491(3) .070(2) Uani 1
C(49) 0.0891(3) -0.0890(5) 1.0210(4) .074(2) Uani 1
C(50) 0.1348(3) -0.1096(4) 0.9770(3) .061(2) Uani 1
Cl(1) 0.0210(2) 0.2650(2) 0.6341(2) .167(1) Uani 0.959(5)
Cl(2) 0.0491(2) 0.0716(3) 0.6059(2) .226(2) Uani 0.959(5)
C(51) 0.0790(5) 0.1722(7) 0.6512(5) .132(4) Uani 0.959(5)
H50 0.135 -0.172 0.958 .073 Uiso 1
H49 0.058 -0.138 1.032 .089 Uiso 1
H48 0.056 0.012 1.080 .084 Uiso 1
H47 0.132 0.133 1.054 .079 Uiso 1
H46 0.209 0.102 0.979 .072 Uiso 1
H44 0.387 0.516 0.822 .083 Uiso 1
H43 0.466 0.508 0.747 .100 Uiso 1
H42 0.515 0.362 0.722 .095 Uiso 1
H41 0.482 0.219 0.769 .082 Uiso 1
H40 0.400 0.225 0.842 .067 Uiso 1
H38 0.331 0.229 1.009 .077 Uiso 1
H37 0.411 0.194 1.110 .102 Uiso 1
H36 0.522 0.275 1.138 .097 Uiso 1
H35 0.553 0.390 1.065 .090 Uiso 1
H34 0.471 0.430 0.967 .080 Uiso 1
H32 0.363 0.053 0.979 .078 Uiso 1
H31 0.465 0.023 1.063 .100 Uiso 1
H30 0.493 -0.133 1.101 .106 Uiso 1
H29 0.420 -0.259 1.055 .100 Uiso 1
H28 0.315 -0.232 0.973 .078 Uiso 1
H10 -0.023 0.108 0.816 .084 Uiso 1
H5 0.263 0.292 0.634 .069 Uiso 1
H17 0.368 -0.259 0.745 .087 Uiso 1
H18 0.343 -0.176 0.838 .074 Uiso 1
H14 0.135 -0.266 0.793 .070 Uiso 1
H15 0.161 -0.351 0.701 .080 Uiso 1
H21 0.359 0.542 1.033 .079 Uiso 1
H22 0.286 0.617 1.100 .103 Uiso 1
H24 0.115 0.601 0.947 .129 Uiso 1
H25 0.188 0.530 0.879 .105 Uiso 1
H6a 0.339 0.102 0.655 .106 Uiso 1
H6b 0.257 0.075 0.628 .106 Uiso 1
H6c 0.298 0.036 0.698 .106 Uiso 1
H7a 0.254 0.463 0.734 .088 Uiso 1
H7b 0.190 0.431 0.768 .088 Uiso 1
H7c 0.179 0.437 0.690 .088 Uiso 1
H11a 0.087 -0.086 0.822 .101 Uiso 1
H11b 0.107 -0.049 0.754 .101 Uiso 1
H11c 0.025 -0.052 0.762 .101 Uiso 1
H12a 0.050 0.349 0.845 .108 Uiso 1
H12b 0.047 0.304 0.915 .108 Uiso 1
H12c -0.020 0.294 0.855 .108 Uiso 1
H19a 0.333 -0.382 0.661 .107 Uiso 1
H19b 0.272 -0.323 0.615 .107 Uiso 1
H19c 0.254 -0.422 0.646 .107 Uiso 1
H26a 0.168 0.650 1.120 .194 Uiso 1
H26b 0.100 0.620 1.067 .194 Uiso 1
H26c 0.135 0.721 1.063 .194 Uiso 1
H51a 0.085 0.157 0.698 .159 Uiso 0.959(5)
H51b 0.125 0.191 0.641 .159 Uiso 0.959(5)
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -5 2
-5 2 5
-4 4 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
P(1) Ir(1) N(3) 92.30(10) yes
P(1) Ir(1) C(1) 91.0(2) yes
N(1) Ir(1) N(3) 85.1(2) yes
N(1) Ir(1) C(1) 91.6(2) yes
P(1) Ir(1) N(1) 177.40(10) yes
N(3) Ir(1) C(1) 176.3(2) yes
P(2) Ir(2) N(2) 92.50(10) yes
P(2) Ir(2) C(2) 91.8(2) yes
N(2) Ir(2) N(4) 83.1(2) yes
P(2) Ir(2) N(4) 174.20(10) yes
N(2) Ir(2) C(2) 174.1(2) yes
N(4) Ir(2) C(2) 92.9(2) yes
Ir(1) C(1) O(1) 179.3(5) yes
Ir(2) C(2) O(2) 178.0(5) yes
Ir(1) P(1) O(3) 119.30(10) yes
Ir(1) P(1) C(27) 116.5(2) yes
Ir(1) P(1) C(45) 116.4(2) yes
C(27) P(1) O(3) 102.4(2) no
C(45) P(1) O(3) 97.5(2) no
C(45) P(1) C(27) 101.7(2) no
Ir(2) P(2) O(4) 119.70(10) yes
Ir(2) P(2) C(33) 116.2(2) yes
Ir(2) P(2) C(39) 117.8(2) yes
C(33) P(2) O(4) 101.8(2) no
C(39) P(2) O(4) 95.8(2) no
C(39) P(2) C(33) 102.1(2) no
Ir(1) N(1) N(2) 117.9(3) yes
Ir(1) N(1) C(3) 135.1(3) yes
C(3) N(1) N(2) 106.8(4) yes
Ir(2) N(2) N(1) 117.1(3) yes
Ir(2) N(2) C(4) 133.0(3) yes
C(4) N(2) N(1) 109.3(4) yes
Ir(1) N(3) N(4) 117.2(3) yes
Ir(1) N(3) C(8) 134.3(4) yes
C(8) N(3) N(4) 108.4(4) yes
C(9) N(4) N(3) 107.4(4) yes
Ir(2) N(4) N(3) 118.0(3) yes
Ir(2) N(4) C(9) 134.5(4) yes
C(13) O(3) P(1) 125.9(3) no
C(20) O(4) P(2) 121.0(3) no
O(1) C(1) Ir(1) 179.3(5) no
O(2) C(2) Ir(2) 178.0(5) no
C(5) C(3) N(1) 109.2(5) yes
C(6) C(3) N(1) 120.8(5) no
C(6) C(3) C(5) 130.0(5) no
C(5) C(4) N(2) 108.2(5) yes
C(7) C(4) N(2) 120.8(5) no
C(7) C(4) C(5) 130.9(5) no
C(4) C(5) C(3) 106.5(5) yes
H5 C(5) C(3) 126.7 no
H5 C(5) C(4) 126.7 no
H6a C(6) C(3) 108.3 no
H6b C(6) C(3) 108.3 no
H6c C(6) C(3) 108.3 no
H6b C(6) H6a 110.6 no
H6c C(6) H6a 110.6 no
H6c C(6) H6b 110.7 no
H7a C(7) C(4) 108.4 no
H7b C(7) C(4) 108.2 no
H7c C(7) C(4) 108.2 no
H7b C(7) H7a 110.8 no
H7c C(7) H7a 110.8 no
H7c C(7) H7b 110.4 no
C(10) C(8) N(3) 108.6(5) yes
C(11) C(8) N(3) 121.6(5) no
C(11) C(8) C(10) 129.7(6) no
C(10) C(9) N(4) 109.1(5) yes
C(12) C(9) N(4) 121.5(5) no
C(12) C(9) C(10) 129.5(6) no
C(9) C(10) C(8) 106.5(5) yes
H10 C(10) C(8) 126.8 no
H10 C(10) C(9) 126.8 no
H11a C(11) C(8) 108.2 no
H11b C(11) C(8) 108.3 no
H11c C(11) C(8) 108.3 no
H11b C(11) H11a 110.8 no
H11c C(11) H11a 110.6 no
H11c C(11) H11b 110.7 no
H12a C(12) C(9) 108.4 no
H12b C(12) C(9) 108.2 no
H12c C(12) C(9) 108.4 no
H12b C(12) H12a 110.6 no
H12c C(12) H12a 110.7 no
H12c C(12) H12b 110.5 no
C(14) C(13) O(3) 116.5(5) no
C(18) C(13) O(3) 122.7(5) no
C(18) C(13) C(14) 120.7(5) no
C(15) C(14) C(13) 118.7(5) no
H14 C(14) C(13) 120.7 no
H14 C(14) C(15) 120.7 no
C(16) C(15) C(14) 122.3(6) no
H15 C(15) C(14) 118.8 no
H15 C(15) C(16) 118.8 no
C(17) C(16) C(15) 117.5(6) no
C(19) C(16) C(15) 121.6(6) no
C(19) C(16) C(17) 120.9(6) no
C(18) C(17) C(16) 121.8(6) no
H17 C(17) C(16) 119.1 no
H17 C(17) C(18) 119.1 no
C(17) C(18) C(13) 119.0(6) no
H18 C(18) C(13) 120.5 no
H18 C(18) C(17) 120.5 no
H19a C(19) C(16) 108.1 no
H19b C(19) C(16) 108.1 no
H19c C(19) C(16) 108.3 no
H19b C(19) H19a 110.4 no
H19c C(19) H19a 110.7 no
H19c C(19) H19b 111.2 no
C(21) C(20) O(4) 119.5(5) no
C(25) C(20) O(4) 119.6(5) no
C(25) C(20) C(21) 120.8(6) no
C(22) C(21) C(20) 119.6(6) no
H21 C(21) C(20) 120.2 no
H21 C(21) C(22) 120.2 no
C(23) C(22) C(21) 120.6(7) no
H22 C(22) C(21) 119.7 no
H22 C(22) C(23) 119.7 no
C(24) C(23) C(22) 118.7(8) no
C(26) C(23) C(22) 121.2(8) no
C(26) C(23) C(24) 120.1(8) no
C(25) C(24) C(23) 121.2(8) no
H24 C(24) C(23) 119.4 no
H24 C(24) C(25) 119.4 no
C(24) C(25) C(20) 119.1(7) no
H25 C(25) C(20) 120.5 no
H25 C(25) C(24) 120.5 no
H26a C(26) C(23) 108.3 no
H26b C(26) C(23) 108.2 no
H26c C(26) C(23) 108.1 no
H26b C(26) H26a 111.1 no
H26c C(26) H26a 110.7 no
H26c C(26) H26b 110.4 no
C(28) C(27) P(1) 122.2(4) no
C(32) C(27) P(1) 119.4(4) no
C(32) C(27) C(28) 118.3(5) no
C(29) C(28) C(27) 119.5(6) no
H28 C(28) C(27) 120.3 no
H28 C(28) C(29) 120.3 no
C(30) C(29) C(28) 121.0(7) no
H29 C(29) C(28) 119.5 no
H29 C(29) C(30) 119.5 no
C(31) C(30) C(29) 120.0(7) no
H30 C(30) C(29) 120.0 no
H30 C(30) C(31) 120.0 no
C(32) C(31) C(30) 120.4(7) no
H31 C(31) C(30) 119.8 no
H31 C(31) C(32) 119.8 no
C(31) C(32) C(27) 120.8(6) no
H32 C(32) C(27) 119.6 no
H32 C(32) C(31) 119.6 no
C(34) C(33) P(2) 119.9(4) no
C(38) C(33) P(2) 122.0(4) no
C(38) C(33) C(34) 118.1(5) no
C(35) C(34) C(33) 120.8(6) no
H34 C(34) C(33) 119.6 no
H34 C(34) C(35) 119.6 no
C(36) C(35) C(34) 120.2(6) no
H35 C(35) C(34) 119.9 no
H35 C(35) C(36) 119.9 no
C(37) C(36) C(35) 119.9(6) no
H36 C(36) C(35) 120.1 no
H36 C(36) C(37) 120.1 no
C(38) C(37) C(36) 119.5(6) no
H37 C(37) C(36) 120.3 no
H37 C(37) C(38) 120.3 no
C(37) C(38) C(33) 121.4(6) no
H38 C(38) C(33) 119.3 no
H38 C(38) C(37) 119.3 no
C(40) C(39) P(2) 117.5(4) no
C(44) C(39) P(2) 123.0(4) no
C(44) C(39) C(40) 119.5(5) no
C(41) C(40) C(39) 120.8(5) no
H40 C(40) C(39) 119.6 no
H40 C(40) C(41) 119.6 no
C(42) C(41) C(40) 119.2(6) no
H41 C(41) C(40) 120.4 no
H41 C(41) C(42) 120.4 no
C(43) C(42) C(41) 120.2(7) no
H42 C(42) C(41) 119.9 no
H42 C(42) C(43) 119.9 no
C(44) C(43) C(42) 121.5(7) no
H43 C(43) C(42) 119.3 no
H43 C(43) C(44) 119.3 no
C(43) C(44) C(39) 118.9(6) no
H44 C(44) C(39) 120.6 no
H44 C(44) C(43) 120.6 no
C(46) C(45) P(1) 117.6(4) no
C(50) C(45) P(1) 124.0(4) no
C(50) C(45) C(46) 118.4(5) no
C(47) C(46) C(45) 120.7(5) no
H46 C(46) C(45) 119.6 no
H46 C(46) C(47) 119.6 no
C(48) C(47) C(46) 119.7(6) no
H47 C(47) C(46) 120.2 no
H47 C(47) C(48) 120.2 no
C(49) C(48) C(47) 120.3(6) no
H48 C(48) C(47) 119.9 no
H48 C(48) C(49) 119.9 no
C(50) C(49) C(48) 121.3(6) no
H49 C(49) C(48) 119.3 no
H49 C(49) C(50) 119.3 no
C(49) C(50) C(45) 119.6(6) no
H50 C(50) C(45) 120.2 no
H50 C(50) C(49) 120.2 no
Cl(2) C(51) Cl(1) 112.8(6) no
H51a C(51) Cl(1) 108.6 no
H51b C(51) Cl(1) 108.6 no
H51a C(51) Cl(2) 108.7 no
H51b C(51) Cl(2) 108.7 no
H51b C(51) H51a 109.4 no
P(1) Ir(1) Ir(2) 117.00(10) no
N(1) Ir(1) Ir(2) 61.70(10) no
N(3) Ir(1) Ir(2) 62.20(10) no
C(1) Ir(1) Ir(2) 117.4(2) no
P(2) Ir(2) Ir(1) 112.10(10) no
N(2) Ir(2) Ir(1) 62.30(10) no
N(4) Ir(2) Ir(1) 62.50(10) no
C(2) Ir(2) Ir(1) 119.6(2) no
Ir(2) N(1) N(2) 38.5(2) no
Ir(2) N(3) N(4) 37.9(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) Ir(2) 3.3070(10) yes
Ir(1) N(1) 2.075(4) yes
Ir(1) N(3) 2.091(4) yes
Ir(2) N(2) 2.068(4) yes
Ir(2) N(4) 2.073(4) yes
Ir(1) C(1) 1.797(6) yes
Ir(2) C(2) 1.810(6) yes
Ir(1) P(1) 2.2240(10) yes
Ir(2) P(2) 2.2240(10) yes
P(1) O(3) 1.629(4) yes
P(1) C(27) 1.817(5) no
P(1) C(45) 1.820(5) no
P(2) O(4) 1.633(4) yes
P(2) C(33) 1.826(5) no
P(2) C(39) 1.815(5) no
N(1) N(2) 1.370(6) yes
N(1) C(3) 1.349(7) yes
N(2) C(4) 1.334(7) yes
N(3) N(4) 1.376(6) yes
N(3) C(8) 1.337(7) yes
N(4) C(9) 1.332(7) yes
O(1) C(1) 1.174(7) yes
O(2) C(2) 1.165(7) yes
O(3) C(13) 1.410(6) no
O(4) C(20) 1.404(7) no
C(3) C(5) 1.371(8) yes
C(3) C(6) 1.493(9) yes
C(4) C(5) 1.377(8) yes
C(4) C(7) 1.494(8) yes
C(5) H5 0.950 no
C(6) H6a 0.947 no
C(6) H6b 0.948 no
C(6) H6c 0.948 no
C(7) H7a 0.946 no
C(7) H7b 0.949 no
C(7) H7c 0.949 no
C(8) C(10) 1.365(9) yes
C(8) C(11) 1.488(9) yes
C(9) C(10) 1.377(9) yes
C(9) C(12) 1.493(9) yes
C(10) H10 0.950 no
C(11) H11a 0.948 no
C(11) H11b 0.947 no
C(11) H11c 0.950 no
C(12) H12a 0.947 no
C(12) H12b 0.948 no
C(12) H12c 0.950 no
C(13) C(14) 1.368(8) no
C(13) C(18) 1.368(8) no
C(14) C(15) 1.380(8) no
C(14) H14 0.950 no
C(15) C(16) 1.365(9) no
C(15) H15 0.950 no
C(16) C(17) 1.374(9) no
C(16) C(19) 1.512(9) no
C(17) C(18) 1.379(9) no
C(17) H17 0.950 no
C(18) H18 0.950 no
C(19) H19a 0.951 no
C(19) H19b 0.947 no
C(19) H19c 0.944 no
C(20) C(21) 1.350(8) no
C(20) C(25) 1.356(9) no
C(21) C(22) 1.385(10) no
C(21) H21 0.950 no
C(22) C(23) 1.358(12) no
C(22) H22 0.950 no
C(23) C(24) 1.362(13) no
C(23) C(26) 1.524(14) no
C(24) C(25) 1.380(12) no
C(24) H24 0.950 no
C(25) H25 0.950 no
C(26) H26a 0.945 no
C(26) H26b 0.948 no
C(26) H26c 0.951 no
C(27) C(28) 1.395(8) no
C(27) C(32) 1.378(8) no
C(28) C(29) 1.393(10) no
C(28) H28 0.950 no
C(29) C(30) 1.351(11) no
C(29) H29 0.950 no
C(30) C(31) 1.358(11) no
C(30) H30 0.950 no
C(31) C(32) 1.382(9) no
C(31) H31 0.950 no
C(32) H32 0.950 no
C(33) C(34) 1.390(8) no
C(33) C(38) 1.365(8) no
C(34) C(35) 1.371(9) no
C(34) H34 0.950 no
C(35) C(36) 1.365(10) no
C(35) H35 0.950 no
C(36) C(37) 1.378(10) no
C(36) H36 0.950 no
C(37) C(38) 1.380(9) no
C(37) H37 0.950 no
C(38) H38 0.950 no
C(39) C(40) 1.389(8) no
C(39) C(44) 1.388(8) no
C(40) C(41) 1.388(8) no
C(40) H40 0.950 no
C(41) C(42) 1.377(9) no
C(41) H41 0.950 no
C(42) C(43) 1.366(10) no
C(42) H42 0.950 no
C(43) C(44) 1.386(10) no
C(43) H43 0.950 no
C(44) H44 0.950 no
C(45) C(46) 1.392(8) no
C(45) C(50) 1.382(8) no
C(46) C(47) 1.378(9) no
C(46) H46 0.950 no
C(47) C(48) 1.362(9) no
C(47) H47 0.950 no
C(48) C(49) 1.350(10) no
C(48) H48 0.950 no
C(49) C(50) 1.378(9) no
C(49) H49 0.950 no
C(50) H50 0.950 no
Cl(1) C(51) 1.670(10) no
Cl(2) C(51) 1.697(11) no
C(51) H51a 0.950 no
C(51) H51b 0.950 no
