#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304314.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_4304314
loop_
_publ_author_name
'Mikael Erlandsson'
'Luca Gonsalvi'
'Andrea Ienco'
'Maurizio Peruzzini'
_publ_contact_author             'Ienco, Andrea'
_publ_contact_author_email       andrea.ienco@iccom.cnr.it
_publ_section_title
;
Diastereomerically Enriched Analogues of the Water-Soluble Phosphine PTA.
Synthesis of
Phenyl(1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]dec-6-yl)methanol (PZA)
and the Sulfide PZA(S) and X-ray Crystal Structures of the Oxide PZA(O) and
[Cp*IrCl2(PZA)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8
_journal_page_last               10
_journal_paper_doi               10.1021/ic701795y
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H33 Cl2 Ir1 N3 O1 P1'
_chemical_formula_sum            'C23 H33 Cl2 Ir N3 O P'
_chemical_formula_weight         661.59
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-07-27T11:19:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.436(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.875(10)
_cell_length_b                   13.654(19)
_cell_length_c                   20.355(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.22
_cell_measurement_theta_min      6.23
_cell_measurement_wavelength     0.71073
_cell_volume                     2467(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.094355
_diffrn_orient_matrix_UB_12      -0.01369
_diffrn_orient_matrix_UB_13      -0.025527
_diffrn_orient_matrix_UB_21      -0.061465
_diffrn_orient_matrix_UB_22      0.016343
_diffrn_orient_matrix_UB_23      0.039476
_diffrn_orient_matrix_UB_31      -0.004069
_diffrn_orient_matrix_UB_32      0.070053
_diffrn_orient_matrix_UB_33      -0.014303
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3535
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        11
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.715
_exptl_absorpt_correction_T_max  0,488664
_exptl_absorpt_correction_T_min  0,380292
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   4
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.715
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+5.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                2864
_reflns_number_total             3425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701795y-file006_1.cif
_cod_data_source_block           irpza
_cod_database_code               4304314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.17126(3) 0.076916(18) 0.770635(12) 0.02766(11) Uani 1 1 d . . .
Cl1 Cl -0.0675(2) 0.00148(16) 0.79549(10) 0.0508(5) Uani 1 1 d . . .
Cl2 Cl 0.2466(2) -0.07150(13) 0.71326(10) 0.0470(5) Uani 1 1 d . . .
P1 P 0.05540(19) 0.12930(13) 0.67570(9) 0.0290(4) Uani 1 1 d . . .
N1 N 0.0538(6) 0.2130(4) 0.5528(3) 0.0346(14) Uani 1 1 d . . .
N2 N -0.1304(7) 0.0798(5) 0.5719(3) 0.0441(16) Uani 1 1 d . . .
N3 N -0.1695(6) 0.2428(5) 0.6210(3) 0.0478(17) Uani 1 1 d . . .
C1 C 0.1585(7) 0.1879(5) 0.6065(3) 0.0307(15) Uani 1 1 d . C .
H1 H 0.1971 0.2503 0.6235 0.037 Uiso 1 1 calc R . .
C2 C -0.0516(8) 0.0362(6) 0.6281(3) 0.0415(18) Uani 1 1 d . . .
H2A H 0.0173 -0.0138 0.6126 0.05 Uiso 1 1 calc R . .
H2B H -0.1242 0.0048 0.6566 0.05 Uiso 1 1 calc R . .
C3 C -0.0936(7) 0.2231(6) 0.6843(3) 0.0419(18) Uani 1 1 d . . .
H3A H -0.1673 0.2008 0.7159 0.05 Uiso 1 1 calc R . .
H3B H -0.0494 0.2833 0.7009 0.05 Uiso 1 1 calc R . .
C4 C -0.0248(8) 0.1256(6) 0.5268(3) 0.0429(18) Uani 1 1 d . . .
H6A H -0.0791 0.1442 0.4872 0.051 Uiso 1 1 calc R . .
H6B H 0.0502 0.0775 0.5145 0.051 Uiso 1 1 calc R . .
C5 C -0.2355(8) 0.1555(7) 0.5926(4) 0.054(2) Uani 1 1 d . . .
H5A H -0.2957 0.1747 0.5548 0.065 Uiso 1 1 calc R . .
H5B H -0.3033 0.1272 0.6246 0.065 Uiso 1 1 calc R . .
C6 C -0.0610(8) 0.2827(6) 0.5741(4) 0.0455(19) Uani 1 1 d . . .
H4A H -0.1157 0.3059 0.5357 0.055 Uiso 1 1 calc R . .
H4B H -0.0113 0.3387 0.594 0.055 Uiso 1 1 calc R . .
C7 C 0.2959(8) 0.1302(6) 0.5838(4) 0.0450(19) Uani 1 1 d . . .
H7A H 0.3722 0.1348 0.6221 0.054 Uiso 0.5 1 d P A 1
H7B H 0.259 0.0615 0.5693 0.054 Uiso 0.5 1 d P B 2
O1A O 0.2745(15) 0.0318(9) 0.5788(6) 0.065(3) Uani 0.5 1 d P C 1
H1A H 0.28 0.007 0.6154 0.097 Uiso 0.5 1 calc PR C 1
O1B O 0.4002(10) 0.1089(8) 0.6292(5) 0.039(2) Uani 0.5 1 d P C 2
H1B H 0.3682 0.0659 0.6536 0.058 Uiso 0.5 1 calc PR C 2
C8 C 0.3775(7) 0.1752(6) 0.5270(4) 0.0396(18) Uani 1 1 d . C .
C9 C 0.4268(8) 0.2709(7) 0.5294(4) 0.053(2) Uani 1 1 d . . .
H9 H 0.4004 0.3105 0.5647 0.064 Uiso 1 1 calc R C .
C10 C 0.5157(10) 0.3085(8) 0.4795(5) 0.073(3) Uani 1 1 d . C .
H10 H 0.549 0.373 0.4818 0.088 Uiso 1 1 calc R . .
C11 C 0.5548(10) 0.2520(11) 0.4270(5) 0.084(4) Uani 1 1 d . . .
H11 H 0.6161 0.2772 0.3943 0.101 Uiso 1 1 calc R C .
C12 C 0.5026(13) 0.1578(11) 0.4231(5) 0.087(4) Uani 1 1 d . C .
H12 H 0.5263 0.1195 0.3868 0.105 Uiso 1 1 calc R . .
C13 C 0.4154(10) 0.1193(8) 0.4725(4) 0.064(2) Uani 1 1 d . . .
H13 H 0.3815 0.055 0.4694 0.077 Uiso 1 1 calc R C .
C14 C 0.2994(8) 0.2066(5) 0.7949(3) 0.0393(18) Uani 1 1 d . . .
C15 C 0.1828(8) 0.1928(5) 0.8426(3) 0.0372(17) Uani 1 1 d . . .
C16 C 0.2173(8) 0.1037(6) 0.8776(3) 0.0392(18) Uani 1 1 d . . .
C17 C 0.3450(9) 0.0595(5) 0.8487(4) 0.0424(19) Uani 1 1 d . . .
C18 C 0.3960(7) 0.1245(6) 0.7967(4) 0.0381(18) Uani 1 1 d . . .
C19 C 0.3246(11) 0.2984(6) 0.7550(4) 0.070(3) Uani 1 1 d . . .
H19A H 0.2323 0.3349 0.7521 0.105 Uiso 1 1 calc R . .
H19B H 0.3567 0.2808 0.7116 0.105 Uiso 1 1 calc R . .
H19C H 0.4007 0.3377 0.7758 0.105 Uiso 1 1 calc R . .
C20 C 0.0639(10) 0.2657(7) 0.8609(5) 0.075(3) Uani 1 1 d . . .
H20A H 0.0393 0.3055 0.8234 0.112 Uiso 1 1 calc R . .
H20B H 0.101 0.3067 0.8958 0.112 Uiso 1 1 calc R . .
H20C H -0.0246 0.2317 0.8753 0.112 Uiso 1 1 calc R . .
C21 C 0.1324(11) 0.0647(7) 0.9338(4) 0.063(3) Uani 1 1 d . . .
H21A H 0.0264 0.0685 0.9245 0.094 Uiso 1 1 calc R . .
H21B H 0.1553 0.1027 0.9723 0.094 Uiso 1 1 calc R . .
H21C H 0.1603 -0.0023 0.9412 0.094 Uiso 1 1 calc R . .
C22 C 0.4204(11) -0.0338(7) 0.8684(5) 0.073(3) Uani 1 1 d . . .
H22A H 0.5241 -0.032 0.8554 0.109 Uiso 1 1 calc R . .
H22B H 0.3708 -0.0879 0.8472 0.109 Uiso 1 1 calc R . .
H22C H 0.4147 -0.0415 0.9152 0.109 Uiso 1 1 calc R . .
C23 C 0.5405(9) 0.1123(9) 0.7599(5) 0.076(3) Uani 1 1 d . . .
H23A H 0.5337 0.0555 0.7323 0.114 Uiso 1 1 calc R . .
H23B H 0.6223 0.1044 0.7906 0.114 Uiso 1 1 calc R . .
H23C H 0.5579 0.1692 0.7333 0.114 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 3 4
-3 2 3
2 0 6
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
C15 Ir1 C14 38.9(3) . . ?
C15 Ir1 C18 64.8(3) . . ?
C14 Ir1 C18 38.1(3) . . ?
C15 Ir1 C17 64.1(3) . . ?
C14 Ir1 C17 64.0(3) . . ?
C18 Ir1 C17 38.8(3) . . ?
C15 Ir1 C16 38.2(3) . . ?
C14 Ir1 C16 63.4(3) . . ?
C18 Ir1 C16 63.3(3) . . ?
C17 Ir1 C16 37.0(3) . . ?
C15 Ir1 P1 111.2(2) . . ?
C14 Ir1 P1 99.7(2) . . ?
C18 Ir1 P1 121.3(2) . . ?
C17 Ir1 P1 160.1(2) . . ?
C16 Ir1 P1 147.5(2) . . ?
C15 Ir1 Cl1 102.0(2) . . ?
C14 Ir1 Cl1 139.8(2) . . ?
C18 Ir1 Cl1 152.6(2) . . ?
C17 Ir1 Cl1 114.3(2) . . ?
C16 Ir1 Cl1 91.1(2) . . ?
P1 Ir1 Cl1 85.48(8) . . ?
C15 Ir1 Cl2 157.5(2) . . ?
C14 Ir1 Cl2 130.2(2) . . ?
C18 Ir1 Cl2 96.4(2) . . ?
C17 Ir1 Cl2 93.6(2) . . ?
C16 Ir1 Cl2 123.6(2) . . ?
P1 Ir1 Cl2 88.77(8) . . ?
Cl1 Ir1 Cl2 89.43(10) . . ?
C3 P1 C2 99.3(4) . . ?
C3 P1 C1 97.4(3) . . ?
C2 P1 C1 98.7(3) . . ?
C3 P1 Ir1 116.9(2) . . ?
C2 P1 Ir1 116.7(3) . . ?
C1 P1 Ir1 123.4(2) . . ?
C6 N1 C1 111.7(5) . . ?
C6 N1 C4 107.6(6) . . ?
C1 N1 C4 111.9(5) . . ?
C5 N2 C4 107.1(6) . . ?
C5 N2 C2 111.5(6) . . ?
C4 N2 C2 111.1(6) . . ?
C5 N3 C6 108.2(6) . . ?
C5 N3 C3 112.3(6) . . ?
C6 N3 C3 109.8(5) . . ?
N1 C1 C7 113.4(6) . . ?
N1 C1 P1 110.5(4) . . ?
C7 C1 P1 113.9(5) . . ?
N1 C1 H1 106.1 . . ?
C7 C1 H1 106.1 . . ?
P1 C1 H1 106.1 . . ?
N2 C2 P1 111.6(5) . . ?
N2 C2 H2A 109.3 . . ?
P1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
P1 C2 H2B 109.3 . . ?
H2A C2 H2B 108 . . ?
N3 C3 P1 111.4(5) . . ?
N3 C3 H3A 109.3 . . ?
P1 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
P1 C3 H3B 109.3 . . ?
H3A C3 H3B 108 . . ?
N2 C4 N1 115.2(6) . . ?
N2 C4 H6A 108.5 . . ?
N1 C4 H6A 108.5 . . ?
N2 C4 H6B 108.5 . . ?
N1 C4 H6B 108.5 . . ?
H6A C4 H6B 107.5 . . ?
N3 C5 N2 116.3(6) . . ?
N3 C5 H5A 108.2 . . ?
N2 C5 H5A 108.2 . . ?
N3 C5 H5B 108.2 . . ?
N2 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
N1 C6 N3 114.4(6) . . ?
N1 C6 H4A 108.7 . . ?
N3 C6 H4A 108.7 . . ?
N1 C6 H4B 108.7 . . ?
N3 C6 H4B 108.7 . . ?
H4A C6 H4B 107.6 . . ?
O1B C7 O1A 86.1(9) . . ?
O1B C7 C8 106.7(7) . . ?
O1A C7 C8 114.6(8) . . ?
O1B C7 C1 117.0(8) . . ?
O1A C7 C1 114.9(8) . . ?
C8 C7 C1 114.4(6) . . ?
O1B C7 H7A 16.6 . . ?
O1A C7 H7A 102 . . ?
C8 C7 H7A 103.9 . . ?
C1 C7 H7A 105.1 . . ?
O1B C7 H7B 102.4 . . ?
O1A C7 H7B 16.4 . . ?
C8 C7 H7B 107.8 . . ?
C1 C7 H7B 107.6 . . ?
H7A C7 H7B 118.4 . . ?
C7 O1A H7B 38.4 . . ?
C7 O1A H1A 109.5 . . ?
H7B O1A H1A 138.2 . . ?
C7 O1B H7A 40.4 . . ?
C7 O1B H1B 109.5 . . ?
C9 C8 C13 118.1(8) . . ?
C9 C8 C7 121.1(7) . . ?
C13 C8 C7 120.7(8) . . ?
C8 C9 C10 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.8(10) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.3(10) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.5(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.9(10) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C18 C14 C15 108.6(6) . . ?
C18 C14 C19 125.5(7) . . ?
C15 C14 C19 125.6(7) . . ?
C18 C14 Ir1 71.0(4) . . ?
C15 C14 Ir1 70.5(4) . . ?
C19 C14 Ir1 129.6(5) . . ?
C14 C15 C16 107.0(6) . . ?
C14 C15 C20 126.4(7) . . ?
C16 C15 C20 125.7(7) . . ?
C14 C15 Ir1 70.6(4) . . ?
C16 C15 Ir1 74.0(4) . . ?
C20 C15 Ir1 128.8(5) . . ?
C17 C16 C15 108.8(6) . . ?
C17 C16 C21 125.7(8) . . ?
C15 C16 C21 125.5(7) . . ?
C17 C16 Ir1 70.6(4) . . ?
C15 C16 Ir1 67.8(4) . . ?
C21 C16 Ir1 127.2(5) . . ?
C16 C17 C18 107.2(6) . . ?
C16 C17 C22 127.6(8) . . ?
C18 C17 C22 125.1(8) . . ?
C16 C17 Ir1 72.4(4) . . ?
C18 C17 Ir1 68.4(4) . . ?
C22 C17 Ir1 126.3(6) . . ?
C14 C18 C17 108.1(6) . . ?
C14 C18 C23 126.7(8) . . ?
C17 C18 C23 124.5(7) . . ?
C14 C18 Ir1 70.9(4) . . ?
C17 C18 Ir1 72.8(4) . . ?
C23 C18 Ir1 129.5(6) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
Ir1 C15 2.158(7) . ?
Ir1 C14 2.159(7) . ?
Ir1 C18 2.160(7) . ?
Ir1 C17 2.218(7) . ?
Ir1 C16 2.241(7) . ?
Ir1 P1 2.2963(19) . ?
Ir1 Cl1 2.413(3) . ?
Ir1 Cl2 2.435(3) . ?
P1 C3 1.851(7) . ?
P1 C2 1.856(7) . ?
P1 C1 1.866(7) . ?
N1 C6 1.463(9) . ?
N1 C1 1.469(8) . ?
N1 C4 1.478(9) . ?
N2 C5 1.457(10) . ?
N2 C4 1.458(9) . ?
N2 C2 1.463(9) . ?
N3 C5 1.446(10) . ?
N3 C6 1.466(9) . ?
N3 C3 1.474(9) . ?
C1 C7 1.527(10) . ?
C1 H1 0.98 . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 H6A 0.97 . ?
C4 H6B 0.97 . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 H4A 0.97 . ?
C6 H4B 0.97 . ?
C7 O1B 1.335(11) . ?
C7 O1A 1.361(14) . ?
C7 C8 1.500(10) . ?
C7 H7A 1.0318 . ?
C7 H7B 1.0348 . ?
O1A H7B 0.4699 . ?
O1A H1A 0.82 . ?
O1B H7A 0.455 . ?
O1B H1B 0.82 . ?
C8 C9 1.379(11) . ?
C8 C13 1.390(11) . ?
C9 C10 1.390(11) . ?
C9 H9 0.93 . ?
C10 C11 1.364(15) . ?
C10 H10 0.93 . ?
C11 C12 1.369(16) . ?
C11 H11 0.93 . ?
C12 C13 1.378(14) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C18 1.411(10) . ?
C14 C15 1.437(10) . ?
C14 C19 1.511(10) . ?
C15 C16 1.442(10) . ?
C15 C20 1.500(10) . ?
C16 C17 1.416(11) . ?
C16 C21 1.474(11) . ?
C17 C18 1.455(11) . ?
C17 C22 1.493(11) . ?
C18 C23 1.499(10) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
