#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/62/2206257.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_2206257
loop_
_publ_author_name
'Yutaka, Tomona'
'Obara, Shinya'
'Haga, Masa-aki'
'Yokoyama, Yoshimi'
'Sakai, Ken'
_publ_section_title
;
 (2,2'-Bipyridine)chloro(4'-tolyl-2,2':6',2''-terpyridine)iridium(III)
 bis(hexafluorophosphate) acetonitrile disolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1357
_journal_page_last               m1359
_journal_paper_doi               10.1107/S1600536805018702
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ir Cl (C10 H8 N2) (C22 H17 N3)] (P F6)2 (C2 H3 N)2'
_chemical_formula_moiety         'C32 H25 Cl Ir N5 2+, 2F6 P -, 2C2 H3 N'
_chemical_formula_sum            'C36 H31 Cl F12 Ir N7 P2'
_chemical_formula_weight         1079.27
_chemical_name_systematic
;
(2,2'-Bipyridine)chloro(4'-tolyl-2,2':6',2"-terpyridine)iridium(III)
bis(hexafluorophosphate) acetonitrile disolvate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3701(5)
_cell_length_b                   19.4632(8)
_cell_length_c                   17.7735(7)
_cell_measurement_reflns_used    9226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.21
_cell_volume                     3827.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),  KENX and
ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       ω
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47376
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        'none, variation 0.01'
_diffrn_standards_interval_time  330
_diffrn_standards_number         520
_exptl_absorpt_coefficient_mu    3.740
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.479
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0241P)²+2.5729P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                8138
_reflns_number_total             8779
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6535.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206257
_cod_database_fobs_code          2206257
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_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_type_symbol
Ir1 0.657900(6) 0.323296(3) 0.589845(4) 0.01299(3) Uani d . 1 Ir
Cl1 0.57592(4) 0.40302(2) 0.66155(3) 0.02155(10) Uani d . 1 Cl
P1 0.89970(5) 0.12826(3) 0.81247(3) 0.01949(10) Uani d . 1 P
P2 0.25051(5) 0.09065(3) 0.46921(3) 0.02187(11) Uani d . 1 P
F1 0.97777(12) 0.19409(6) 0.85015(8) 0.0279(3) Uani d . 1 F
F2 1.02366(11) 0.08827(6) 0.81391(8) 0.0297(3) Uani d . 1 F
F3 0.90231(12) 0.09989(7) 0.89776(8) 0.0337(3) Uani d . 1 F
F4 0.82443(12) 0.06233(7) 0.77601(8) 0.0326(3) Uani d . 1 F
F5 0.77844(12) 0.16958(7) 0.81207(8) 0.0304(3) Uani d . 1 F
F6 0.89804(13) 0.15656(7) 0.72771(7) 0.0298(3) Uani d . 1 F
F7 0.39321(14) 0.08746(13) 0.48916(10) 0.0717(7) Uani d . 1 F
F8 0.24581(17) 0.03238(8) 0.53106(9) 0.0488(4) Uani d . 1 F
F9 0.24481(14) 0.03308(7) 0.40338(8) 0.0356(3) Uani d . 1 F
F10 0.10653(13) 0.09444(9) 0.44775(9) 0.0463(4) Uani d . 1 F
F11 0.25260(17) 0.14770(8) 0.40475(9) 0.0466(4) Uani d . 1 F
F12 0.25496(17) 0.14789(9) 0.53353(9) 0.0505(4) Uani d . 1 F
N1 0.50573(15) 0.32992(8) 0.50186(10) 0.0158(3) Uani d . 1 N
N2 0.70344(14) 0.40216(8) 0.53383(9) 0.0141(3) Uani d . 1 N
N3 0.82225(14) 0.34688(8) 0.66087(9) 0.0151(3) Uani d . 1 N
N4 0.60644(14) 0.23791(8) 0.64284(9) 0.0156(3) Uani d . 1 N
N5 0.73059(14) 0.24736(8) 0.53614(9) 0.0152(3) Uani d . 1 N
N6 0.2687(2) 0.03871(11) 0.72617(12) 0.0363(5) Uani d . 1 N
N7 0.5313(2) 0.20600(12) 0.37058(12) 0.0350(5) Uani d . 1 N
C1 0.40672(18) 0.29036(10) 0.48883(12) 0.0187(4) Uani d . 1 C
H1 0.4051 0.2525 0.5205 0.022 Uiso calc R 1 H
C2 0.30661(18) 0.30399(11) 0.42970(12) 0.0198(4) Uani d . 1 C
H2 0.2392 0.2755 0.4218 0.024 Uiso calc R 1 H
C3 0.30781(18) 0.36029(10) 0.38251(12) 0.0199(4) Uani d . 1 C
H3 0.2406 0.3707 0.3433 0.024 Uiso calc R 1 H
C4 0.41093(18) 0.40129(10) 0.39441(11) 0.0185(4) Uani d . 1 C
H4 0.4138 0.4391 0.3629 0.022 Uiso calc R 1 H
C5 0.50900(17) 0.38494(10) 0.45370(11) 0.0161(4) Uani d . 1 C
C6 0.62201(17) 0.42561(10) 0.47180(11) 0.0156(4) Uani d . 1 C
C7 0.64815(17) 0.48362(10) 0.43400(11) 0.0166(4) Uani d . 1 C
H7 0.5929 0.4996 0.3905 0.020 Uiso calc R 1 H
C8 0.75789(17) 0.51851(9) 0.46093(11) 0.0156(4) Uani d . 1 C
C9 0.83795(17) 0.49349(9) 0.52766(11) 0.0154(4) Uani d . 1 C
H9 0.9107 0.5159 0.5474 0.018 Uiso calc R 1 H
C10 0.80783(16) 0.43524(9) 0.56386(11) 0.0146(3) Uani d . 1 C
C11 0.87543(17) 0.40364(9) 0.63671(11) 0.0150(3) Uani d . 1 C
C12 0.98179(17) 0.43030(10) 0.68083(11) 0.0174(4) Uani d . 1 C
H12 1.0177 0.4682 0.6634 0.021 Uiso calc R 1 H
C13 1.03456(18) 0.40020(10) 0.75121(11) 0.0196(4) Uani d . 1 C
H13 1.1053 0.4181 0.7819 0.023 Uiso calc R 1 H
C14 0.98060(19) 0.34321(11) 0.77508(12) 0.0208(4) Uani d . 1 C
H14 1.0152 0.3221 0.8219 0.025 Uiso calc R 1 H
C15 0.87431(19) 0.31771(10) 0.72872(12) 0.0190(4) Uani d . 1 C
H15 0.8382 0.2794 0.7452 0.023 Uiso calc R 1 H
C16 0.78352(17) 0.58190(10) 0.42145(11) 0.0165(4) Uani d . 1 C
C17 0.72651(18) 0.59409(11) 0.34411(12) 0.0204(4) Uani d . 1 C
H17 0.6766 0.5606 0.3161 0.024 Uiso calc R 1 H
C18 0.74361(19) 0.65565(11) 0.30873(13) 0.0239(4) Uani d . 1 C
H18 0.7046 0.6629 0.2573 0.029 Uiso calc R 1 H
C19 0.81818(19) 0.70669(11) 0.34886(13) 0.0236(4) Uani d . 1 C
C20 0.8766(2) 0.69398(11) 0.42546(13) 0.0223(4) Uani d . 1 C
H20 0.9276 0.7273 0.4531 0.027 Uiso calc R 1 H
C21 0.86021(18) 0.63254(10) 0.46137(12) 0.0194(4) Uani d . 1 C
H21 0.9007 0.6250 0.5125 0.023 Uiso calc R 1 H
C22 0.8356(2) 0.77405(12) 0.31078(15) 0.0328(5) Uani d . 1 C
H22A 0.8087 0.7695 0.2557 0.049 Uiso calc R 1 H
H22B 0.9196 0.7863 0.3238 0.049 Uiso calc R 1 H
H22C 0.7894 0.8092 0.3286 0.049 Uiso calc R 1 H
C23 0.53831(18) 0.23835(11) 0.69522(12) 0.0204(4) Uani d . 1 C
H23 0.5182 0.2802 0.7142 0.024 Uiso calc R 1 H
C24 0.4971(2) 0.17803(11) 0.72168(13) 0.0244(4) Uani d . 1 C
H24 0.4506 0.1795 0.7583 0.029 Uiso calc R 1 H
C25 0.5256(2) 0.11595(11) 0.69338(13) 0.0250(4) Uani d . 1 C
H25 0.4967 0.0752 0.7096 0.030 Uiso calc R 1 H
C26 0.59800(19) 0.11485(10) 0.64025(12) 0.0220(4) Uani d . 1 C
H26 0.6194 0.0734 0.6211 0.026 Uiso calc R 1 H
C27 0.63775(18) 0.17659(9) 0.61620(11) 0.0163(4) Uani d . 1 C
C28 0.71282(18) 0.18207(9) 0.55912(11) 0.0165(4) Uani d . 1 C
C29 0.76399(19) 0.12637(11) 0.53018(12) 0.0223(4) Uani d . 1 C
H29 0.7521 0.0821 0.5467 0.027 Uiso calc R 1 H
C30 0.8332(2) 0.13708(11) 0.47633(13) 0.0264(5) Uani d . 1 C
H30 0.8688 0.1002 0.4567 0.032 Uiso calc R 1 H
C31 0.8486(2) 0.20341(12) 0.45227(13) 0.0255(4) Uani d . 1 C
H31 0.8936 0.2116 0.4156 0.031 Uiso calc R 1 H
C32 0.79635(18) 0.25742(11) 0.48315(12) 0.0205(4) Uani d . 1 C
H32 0.8070 0.3019 0.4669 0.025 Uiso calc R 1 H
C33 0.1741(2) 0.04024(12) 0.68685(13) 0.0281(5) Uani d . 1 C
C34 0.0544(2) 0.04416(13) 0.63618(14) 0.0327(5) Uani d . 1 C
H34A 0.0010 0.0677 0.6622 0.049 Uiso calc R 1 H
H34B 0.0245 -0.0014 0.6227 0.049 Uiso calc R 1 H
H34C 0.0585 0.0688 0.5901 0.049 Uiso calc R 1 H
C35 0.5309(2) 0.14744(13) 0.36556(13) 0.0286(5) Uani d . 1 C
C36 0.5298(2) 0.07291(13) 0.35768(14) 0.0350(5) Uani d . 1 C
H36A 0.4485 0.0575 0.3373 0.053 Uiso calc R 1 H
H36B 0.5608 0.0523 0.4074 0.053 Uiso calc R 1 H
H36C 0.5794 0.0598 0.3231 0.053 Uiso calc R 1 H
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_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
N2 Ir1 N5 . . 98.44(7) yes
N2 Ir1 N1 . . 80.74(6) yes
N5 Ir1 N1 . . 92.89(6) yes
N2 Ir1 N3 . . 80.08(6) yes
N5 Ir1 N3 . . 92.31(6) yes
N1 Ir1 N3 . . 160.66(6) yes
N2 Ir1 N4 . . 176.84(6) yes
N5 Ir1 N4 . . 79.49(7) yes
N1 Ir1 N4 . . 96.93(6) yes
N3 Ir1 N4 . . 102.33(6) yes
N2 Ir1 Cl1 . . 86.69(5) yes
N5 Ir1 Cl1 . . 174.41(5) yes
N1 Ir1 Cl1 . . 90.09(5) yes
N3 Ir1 Cl1 . . 86.39(5) yes
N4 Ir1 Cl1 . . 95.47(5) yes
F4 P1 F5 . . 91.24(7) ?
F4 P1 F6 . . 90.33(8) ?
F5 P1 F6 . . 89.99(7) ?
F4 P1 F2 . . 90.19(7) ?
F5 P1 F2 . . 178.57(8) ?
F6 P1 F2 . . 90.09(7) ?
F4 P1 F3 . . 89.90(8) ?
F5 P1 F3 . . 90.30(8) ?
F6 P1 F3 . . 179.62(8) ?
F2 P1 F3 . . 89.62(8) ?
F4 P1 F1 . . 178.98(8) ?
F5 P1 F1 . . 89.64(7) ?
F6 P1 F1 . . 90.18(7) ?
F2 P1 F1 . . 88.94(7) ?
F3 P1 F1 . . 89.58(7) ?
F7 P2 F12 . . 90.32(11) ?
F7 P2 F8 . . 90.77(11) ?
F12 P2 F8 . . 90.19(9) ?
F7 P2 F10 . . 179.06(11) ?
F12 P2 F10 . . 90.01(9) ?
F8 P2 F10 . . 90.11(10) ?
F7 P2 F11 . . 90.22(11) ?
F12 P2 F11 . . 91.46(9) ?
F8 P2 F11 . . 178.08(9) ?
F10 P2 F11 . . 88.89(9) ?
F7 P2 F9 . . 90.16(10) ?
F12 P2 F9 . . 179.37(10) ?
F8 P2 F9 . . 90.22(8) ?
F10 P2 F9 . . 89.50(9) ?
F11 P2 F9 . . 88.13(8) ?
C1 N1 C5 . . 118.81(17) ?
C1 N1 Ir1 . . 128.56(14) ?
C5 N1 Ir1 . . 112.57(12) ?
C6 N2 C10 . . 122.63(16) ?
C6 N2 Ir1 . . 117.95(13) ?
C10 N2 Ir1 . . 118.95(12) ?
C15 N3 C11 . . 119.11(17) ?
C15 N3 Ir1 . . 127.53(13) ?
C11 N3 Ir1 . . 113.05(12) ?
C23 N4 C27 . . 119.09(17) ?
C23 N4 Ir1 . . 125.62(13) ?
C27 N4 Ir1 . . 115.06(13) ?
C32 N5 C28 . . 119.34(17) ?
C32 N5 Ir1 . . 125.03(13) ?
C28 N5 Ir1 . . 115.59(13) ?
N1 C1 C2 . . 122.14(19) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C2 C1 . . 119.40(18) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 119.19(18) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C5 C4 C3 . . 119.08(18) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.33(17) ?
N1 C5 C6 . . 115.32(17) ?
C4 C5 C6 . . 123.32(17) ?
N2 C6 C7 . . 119.44(17) ?
N2 C6 C5 . . 113.29(16) ?
C7 C6 C5 . . 127.24(17) ?
C6 C7 C8 . . 120.25(17) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C7 C8 C9 . . 118.15(17) ?
C7 C8 C16 . . 119.86(17) ?
C9 C8 C16 . . 121.91(17) ?
C10 C9 C8 . . 119.63(17) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
N2 C10 C9 . . 119.79(17) ?
N2 C10 C11 . . 112.36(16) ?
C9 C10 C11 . . 127.81(17) ?
N3 C11 C12 . . 120.99(17) ?
N3 C11 C10 . . 115.50(16) ?
C12 C11 C10 . . 123.42(17) ?
C11 C12 C13 . . 119.55(18) ?
C11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
C14 C13 C12 . . 119.10(18) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C13 C14 C15 . . 119.51(18) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
N3 C15 C14 . . 121.72(18) ?
N3 C15 H15 . . 119.1 ?
C14 C15 H15 . . 119.1 ?
C21 C16 C17 . . 118.25(18) ?
C21 C16 C8 . . 121.02(17) ?
C17 C16 C8 . . 120.65(17) ?
C18 C17 C16 . . 120.69(19) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 121.1(2) ?
C17 C18 C13 . 3_766 93.56(14) ?
C19 C18 C13 . 3_766 88.79(13) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C13 C18 H18 3_766 . 87.6 ?
C18 C19 C20 . . 118.12(19) ?
C18 C19 C22 . . 121.2(2) ?
C20 C19 C22 . . 120.7(2) ?
C21 C20 C19 . . 121.2(2) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C20 C21 C16 . . 120.59(19) ?
C20 C21 C2 . 3_666 96.04(13) ?
C16 C21 C2 . 3_666 100.90(12) ?
C20 C21 H21 . . 119.7 ?
C16 C21 H21 . . 119.7 ?
C2 C21 H21 3_666 . 72.7 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N4 C23 C24 . . 121.63(19) ?
N4 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C25 C24 C23 . . 119.6(2) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 119.26(19) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
C27 C26 C25 . . 118.88(19) ?
C27 C26 H26 . . 120.6 ?
C25 C26 H26 . . 120.6 ?
N4 C27 C26 . . 121.53(19) ?
N4 C27 C28 . . 114.57(16) ?
C26 C27 C28 . . 123.88(18) ?
N5 C28 C29 . . 120.95(19) ?
N5 C28 C27 . . 115.03(16) ?
C29 C28 C27 . . 124.01(17) ?
C28 C29 C30 . . 119.51(19) ?
C28 C29 H29 . . 120.2 ?
C30 C29 H29 . . 120.2 ?
C31 C30 C29 . . 119.01(19) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
C32 C31 C30 . . 119.41(19) ?
C32 C31 H31 . . 120.3 ?
C30 C31 H31 . . 120.3 ?
N5 C32 C31 . . 121.76(19) ?
N5 C32 N7 . . 78.85(11) ?
N5 C32 H32 . . 119.1 ?
C31 C32 H32 . . 119.1 ?
N6 C33 C34 . . 178.4(3) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N7 C35 C36 . . 179.0(3) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 N2 1.9629(15) yes
Ir1 N5 2.0354(16) yes
Ir1 N1 2.0512(17) yes
Ir1 N3 2.0513(16) yes
Ir1 N4 2.0605(16) yes
Ir1 Cl1 2.3343(5) yes
P1 F4 1.5947(14) ?
P1 F5 1.5947(14) ?
P1 F6 1.6001(13) ?
P1 F2 1.6052(13) ?
P1 F3 1.6071(14) ?
P1 F1 1.6137(13) ?
P2 F7 1.5800(17) ?
P2 F12 1.5886(15) ?
P2 F8 1.5889(15) ?
P2 F10 1.5946(15) ?
P2 F11 1.5996(15) ?
P2 F9 1.6106(14) ?
N1 C1 1.339(2) ?
N1 C5 1.377(2) ?
N2 C6 1.345(2) ?
N2 C10 1.348(2) ?
N3 C15 1.341(2) ?
N3 C11 1.375(2) ?
N4 C23 1.341(2) ?
N4 C27 1.361(2) ?
N5 C32 1.345(2) ?
N5 C28 1.364(2) ?
N6 C33 1.140(3) ?
N7 C35 1.143(3) ?
N7 C32 3.362(3) ?
C1 C2 1.385(3) ?
C1 H1 0.9300 ?
C2 C3 1.382(3) ?
C2 H2 0.9300 ?
C3 C4 1.394(3) ?
C3 H3 0.9300 ?
C4 C5 1.383(3) ?
C4 H4 0.9300 ?
C5 C6 1.480(3) ?
C6 C7 1.381(3) ?
C7 C8 1.404(3) ?
C7 H7 0.9300 ?
C8 C9 1.405(3) ?
C8 C16 1.481(3) ?
C9 C10 1.385(3) ?
C9 H9 0.9300 ?
C10 C11 1.479(3) ?
C11 C12 1.382(3) ?
C12 C13 1.386(3) ?
C12 H12 0.9300 ?
C13 C14 1.381(3) ?
C13 H13 0.9300 ?
C14 C15 1.388(3) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
C16 C21 1.396(3) ?
C16 C17 1.398(3) ?
C17 C18 1.388(3) ?
C17 H17 0.9300 ?
C18 C19 1.391(3) ?
C18 H18 0.9300 ?
C19 C20 1.392(3) ?
C19 C22 1.509(3) ?
C20 C21 1.388(3) ?
C20 H20 0.9300 ?
C21 H21 0.9300 ?
C22 H22A 0.9600 ?
C22 H22B 0.9600 ?
C22 H22C 0.9600 ?
C23 C24 1.386(3) ?
C23 H23 0.9300 ?
C24 C25 1.376(3) ?
C24 H24 0.9300 ?
C25 C26 1.388(3) ?
C25 H25 0.9300 ?
C26 C27 1.386(3) ?
C26 H26 0.9300 ?
C27 C28 1.473(3) ?
C28 C29 1.384(3) ?
C29 C30 1.388(3) ?
C29 H29 0.9300 ?
C30 C31 1.384(3) ?
C30 H30 0.9300 ?
C31 C32 1.382(3) ?
C31 H31 0.9300 ?
C32 H32 0.9300 ?
C33 C34 1.450(3) ?
C34 H34A 0.9600 ?
C34 H34B 0.9600 ?
C34 H34C 0.9600 ?
C35 C36 1.457(3) ?
C36 H36A 0.9600 ?
C36 H36B 0.9600 ?
C36 H36C 0.9600 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C32 N7 3.362(3) . yes
C29 C35 3.489(3) . yes
C30 C35 3.551(3) . yes
C18 C13 3.149(3) 3_766 yes
C21 C2 3.251(3) 3_666 yes
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_4
_geom_torsion
C5 N1 C1 C2 . . -1.6(3)
N1 C1 C2 C3 . . -0.3(3)
C1 C2 C3 C4 . . 1.4(3)
C2 C3 C4 C5 . . -0.6(3)
C1 N1 C5 C4 . . 2.3(3)
C1 N1 C5 C6 . . -179.56(16)
C3 C4 C5 N1 . . -1.2(3)
C3 C4 C5 C6 . . -179.19(17)
C10 N2 C6 C7 . . 3.9(3)
C10 N2 C6 C5 . . -174.24(16)
N1 C5 C6 N2 . . -0.8(2)
C4 C5 C6 N2 . . 177.29(18)
N1 C5 C6 C7 . . -178.71(18)
C4 C5 C6 C7 . . -0.7(3)
N2 C6 C7 C8 . . -1.1(3)
C5 C6 C7 C8 . . 176.71(18)
C6 C7 C8 C9 . . -1.3(3)
C6 C7 C8 C16 . . -178.13(17)
C7 C8 C9 C10 . . 1.0(3)
C16 C8 C9 C10 . . 177.86(17)
C6 N2 C10 C9 . . -4.1(3)
C6 N2 C10 C11 . . 173.60(16)
C8 C9 C10 N2 . . 1.5(3)
C8 C9 C10 C11 . . -175.78(18)
C15 N3 C11 C12 . . 0.7(3)
C15 N3 C11 C10 . . -176.10(16)
N2 C10 C11 N3 . . 0.4(2)
C9 C10 C11 N3 . . 177.86(18)
N2 C10 C11 C12 . . -176.32(17)
C9 C10 C11 C12 . . 1.2(3)
N3 C11 C12 C13 . . -1.2(3)
C10 C11 C12 C13 . . 175.31(18)
C11 C12 C13 C14 . . 1.2(3)
C12 C13 C14 C15 . . -0.7(3)
C11 N3 C15 C14 . . -0.2(3)
C13 C14 C15 N3 . . 0.2(3)
C7 C8 C16 C21 . . 152.58(18)
C9 C8 C16 C21 . . -24.2(3)
C7 C8 C16 C17 . . -24.1(3)
C9 C8 C16 C17 . . 159.12(18)
C21 C16 C17 C18 . . -1.6(3)
C8 C16 C17 C18 . . 175.23(18)
C16 C17 C18 C19 . . 0.4(3)
C16 C17 C18 C13 . 3_766 91.10(19)
C17 C18 C19 C20 . . 0.8(3)
C13 C18 C19 C20 3_766 . -92.64(18)
C17 C18 C19 C22 . . -179.2(2)
C13 C18 C19 C22 3_766 . 87.39(19)
C18 C19 C20 C21 . . -0.7(3)
C22 C19 C20 C21 . . 179.2(2)
C19 C20 C21 C16 . . -0.5(3)
C19 C20 C21 C2 . 3_666 -106.94(19)
C17 C16 C21 C20 . . 1.6(3)
C8 C16 C21 C20 . . -175.16(18)
C17 C16 C21 C2 . 3_666 105.40(17)
C8 C16 C21 C2 . 3_666 -71.38(18)
C27 N4 C23 C24 . . -1.3(3)
N4 C23 C24 C25 . . -0.5(3)
C23 C24 C25 C26 . . 1.7(3)
C24 C25 C26 C27 . . -1.1(3)
C23 N4 C27 C26 . . 1.9(3)
C23 N4 C27 C28 . . -179.84(17)
C25 C26 C27 N4 . . -0.7(3)
C25 C26 C27 C28 . . -178.79(19)
C32 N5 C28 C29 . . 1.7(3)
C32 N5 C28 C27 . . -178.91(17)
N4 C27 C28 N5 . . -5.7(3)
C26 C27 C28 N5 . . 172.49(18)
N4 C27 C28 C29 . . 173.67(18)
C26 C27 C28 C29 . . -8.1(3)
N5 C28 C29 C30 . . -0.7(3)
C27 C28 C29 C30 . . 179.9(2)
C28 C29 C30 C31 . . -0.6(3)
C29 C30 C31 C32 . . 1.0(3)
C28 N5 C32 C31 . . -1.2(3)
C30 C31 C32 N5 . . -0.1(3)
