#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:07:58 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046211.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_7046211
loop_
_publ_author_name
'Gitlina, Anastasia Yu'
'Ivonina, Maria V.'
'Sizov, Vladimir V.'
'Starova, Galina L.'
'Pushkarev, Anatoly P.'
'Volyniuk, Dmytro'
'Tunik, Sergey P.'
'Koshevoy, Igor O.'
'Grachova, Elena V.'
_publ_section_title
;
 A rare example of a compact heteroleptic cyclometalated iridium(iii)
 complex demonstrating well-separated dual emission.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7578
_journal_page_last               7586
_journal_paper_doi               10.1039/c8dt01336e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C42 H32 Ir N4, C H2 Cl2, F6 P'
_chemical_formula_sum            'C43 H34 Cl2 F6 Ir N4 P'
_chemical_formula_weight         1014.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-17 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.843(3)
_cell_angle_beta                 96.989(4)
_cell_angle_gamma                109.734(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7209(4)
_cell_length_b                   11.7561(4)
_cell_length_c                   18.1069(7)
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1290
_cell_measurement_theta_min      3.1720
_cell_volume                     1924.13(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   -9.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00  -36.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  129.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   83.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616 -129.0000   76.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   90.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   43.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -57.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -18.00   96.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   19.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega  -96.00  -47.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega  -36.00  -15.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000  150.0000 21
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0655731000
_diffrn_orient_matrix_UB_12      -0.0088982000
_diffrn_orient_matrix_UB_13      0.0158483000
_diffrn_orient_matrix_UB_21      0.0177824000
_diffrn_orient_matrix_UB_22      -0.0078514000
_diffrn_orient_matrix_UB_23      -0.0363115000
_diffrn_orient_matrix_UB_31      0.0390679000
_diffrn_orient_matrix_UB_32      0.0633006000
_diffrn_orient_matrix_UB_33      0.0016402000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19047
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.791
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       tables
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.511
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0533
_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)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7268
_reflns_number_total             8830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01336e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7046210--7046212.cif.'
_cod_original_cell_volume        1924.14(14)
_cod_database_code               7046211
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H30 f6 p1 ir1 n4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C43
 1.75 with sigma of 0.005
 C43-Cl0A
 1.75 with sigma of 0.005
3. Others
 Fixed Sof: H43C(0.5) H43D(0.5) H43A(0.25) H43B(0.25) H43E(0.25) H43F(0.25)
 Cl0A(0.5) Cl2(0.25) Cl3(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C43(H43C,H43D), C43(H43A,H43B), C43(H43E,H43F)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C24(H24), C16(H16),
 C17(H17), C4(H4), C25(H25), C21(H21), C9(H9), C11(H11), C6(H6), C10(H10),
 C5(H5), C7(H7), C18(H18), C26(H26), C1(H1), C2(H2), C20(H20), C22(H22),
 C19(H19)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C30(H30A,H30B,H30C)
4.d :
 C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.12120(3) 0.73806(2) 0.32357(2) 0.02138(8) Uani 1 1 d . . . .
Cl1 Cl 0.5143(3) 0.98714(19) 0.78955(12) 0.0568(6) Uani 1 1 d . . . .
P1 P 0.8717(2) 0.77809(18) 0.84910(12) 0.0429(5) Uani 1 1 d . . . .
N3 N -0.0464(6) 0.7850(4) 0.2587(3) 0.0261(12) Uani 1 1 d . . . .
N2 N 0.2639(5) 0.9140(4) 0.3464(3) 0.0197(11) Uani 1 1 d . . . .
C36 C 0.2992(7) 0.7088(5) 0.3708(3) 0.0232(13) Uani 1 1 d . . . .
F2 F 0.8549(5) 0.9029(4) 0.8271(3) 0.0638(14) Uani 1 1 d . . . .
F4 F 0.8869(6) 0.6527(4) 0.8705(3) 0.0839(18) Uani 1 1 d . . . .
N4 N 0.1784(6) 0.7344(4) 0.2136(3) 0.0239(11) Uani 1 1 d . . . .
F6 F 1.0446(5) 0.8347(5) 0.8596(3) 0.0769(16) Uani 1 1 d . . . .
F3 F 0.6986(5) 0.7203(4) 0.8403(4) 0.097(2) Uani 1 1 d . . . .
F1 F 0.8662(8) 0.7380(6) 0.7639(3) 0.102(2) Uani 1 1 d . . . .
C34 C 0.4623(7) 0.5907(5) 0.3997(3) 0.0241(13) Uani 1 1 d . . . .
C3 C -0.2094(7) 0.3255(5) 0.3133(4) 0.0293(15) Uani 1 1 d . . . .
H3 H -0.274417 0.246350 0.312661 0.035 Uiso 1 1 calc R . . .
F5 F 0.8748(8) 0.8190(6) 0.9333(3) 0.100(2) Uani 1 1 d . . . .
C8 C 0.2295(7) 1.0129(5) 0.3312(3) 0.0235(13) Uani 1 1 d . . . .
H8 H 0.137678 1.002092 0.303975 0.028 Uiso 1 1 calc R . . .
C33 C 0.4255(6) 0.8142(5) 0.3961(3) 0.0206(12) Uani 1 1 d . . . .
C32 C 0.4002(6) 0.9289(5) 0.3861(3) 0.0209(12) Uani 1 1 d . . . .
C12 C 0.5616(7) 0.8081(5) 0.4237(3) 0.0235(13) Uani 1 1 d . . . .
H12 H 0.640261 0.878945 0.441399 0.028 Uiso 1 1 calc R . . .
C13 C 0.5812(7) 0.6973(5) 0.4250(3) 0.0258(14) Uani 1 1 d . . . .
H13 H 0.673348 0.693552 0.442742 0.031 Uiso 1 1 calc R . . .
C14 C 0.3253(7) 0.5979(5) 0.3742(3) 0.0246(14) Uani 1 1 d . . . .
H14 H 0.246705 0.526090 0.358528 0.030 Uiso 1 1 calc R . . .
C15 C -0.1617(7) 0.8032(5) 0.2842(4) 0.0280(14) Uani 1 1 d . . . .
H15 H -0.180104 0.783828 0.332118 0.034 Uiso 1 1 calc R . . .
C29 C 0.0295(6) 0.8146(5) 0.5482(3) 0.0205(12) Uani 1 1 d . . . .
C24 C 0.5846(7) 0.5223(6) 0.1409(4) 0.0316(15) Uani 1 1 d . . . .
H24 H 0.607993 0.469646 0.172715 0.038 Uiso 1 1 calc R . . .
C16 C -0.2542(7) 0.8497(5) 0.2417(4) 0.0293(15) Uani 1 1 d . . . .
H16 H -0.333556 0.861205 0.260887 0.035 Uiso 1 1 calc R . . .
C35 C 0.4821(7) 0.4686(5) 0.3991(4) 0.0341(16) Uani 1 1 d . . . .
H35A H 0.481718 0.439088 0.348698 0.051 Uiso 1 1 calc GR . . .
H35B H 0.402690 0.412280 0.419665 0.051 Uiso 1 1 calc GR . . .
H35C H 0.574502 0.476889 0.428715 0.051 Uiso 1 1 calc GR . . .
C17 C -0.2285(7) 0.8789(5) 0.1711(4) 0.0319(16) Uani 1 1 d . . . .
H17 H -0.287543 0.913193 0.142443 0.038 Uiso 1 1 calc R . . .
C4 C -0.1848(7) 0.4070(5) 0.3743(4) 0.0281(14) Uani 1 1 d . . . .
H4 H -0.233042 0.382822 0.415165 0.034 Uiso 1 1 calc R . . .
C25 C 0.4708(7) 0.5624(5) 0.1522(3) 0.0277(14) Uani 1 1 d . . . .
H25 H 0.416150 0.534637 0.190475 0.033 Uiso 1 1 calc R . . .
C21 C 0.5157(7) 0.6804(6) 0.0476(4) 0.0307(15) Uani 1 1 d . . . .
H21 H 0.492298 0.733158 0.015933 0.037 Uiso 1 1 calc R . . .
C9 C 0.3237(7) 1.1288(5) 0.3540(4) 0.0280(14) Uani 1 1 d . . . .
H9 H 0.297163 1.195331 0.342003 0.034 Uiso 1 1 calc R . . .
C42 C 0.7873(8) 0.5172(6) 0.0719(3) 0.0300(15) Uani 1 1 d . . . .
C27 C -0.0880(6) 0.5261(5) 0.3757(3) 0.0205(12) Uani 1 1 d . . . .
C41 C 0.6653(7) 0.5594(6) 0.0827(4) 0.0300(15) Uani 1 1 d . . . .
C11 C 0.4979(7) 1.0450(5) 0.4107(3) 0.0239(13) Uani 1 1 d . . . .
H11 H 0.589690 1.055569 0.437819 0.029 Uiso 1 1 calc R . . .
C6 C -0.0702(7) 0.6997(5) 0.5587(4) 0.0263(14) Uani 1 1 d . . . .
H6 H -0.110085 0.687993 0.603111 0.032 Uiso 1 1 calc R . . .
C10 C 0.4596(7) 1.1443(5) 0.3953(4) 0.0292(15) Uani 1 1 d . . . .
H10 H 0.524685 1.221995 0.412582 0.035 Uiso 1 1 calc R . . .
C5 C -0.1089(7) 0.6050(5) 0.5038(3) 0.0233(13) Uani 1 1 d . . . .
H5 H -0.173725 0.529232 0.511506 0.028 Uiso 1 1 calc R . . .
C28 C -0.0515(7) 0.6217(5) 0.4365(3) 0.0221(13) Uani 1 1 d . . . .
C7 C 0.0857(7) 0.8298(5) 0.4811(4) 0.0267(14) Uani 1 1 d . . . .
H7 H 0.150366 0.905808 0.473749 0.032 Uiso 1 1 calc R . . .
C37 C -0.0246(7) 0.8076(5) 0.1866(4) 0.0270(14) Uani 1 1 d . . . .
C30 C 0.0747(7) 0.9177(6) 0.6087(4) 0.0319(15) Uani 1 1 d . . . .
H30A H 0.043500 0.982013 0.591006 0.048 Uiso 1 1 calc GR . . .
H30B H 0.180255 0.947192 0.621939 0.048 Uiso 1 1 calc GR . . .
H30C H 0.029401 0.889842 0.651757 0.048 Uiso 1 1 calc GR . . .
C18 C -0.1120(8) 0.8563(5) 0.1430(4) 0.0327(16) Uani 1 1 d . . . .
H18 H -0.093490 0.874079 0.094954 0.039 Uiso 1 1 calc R . . .
C26 C 0.2833(7) 0.6958(5) 0.1939(3) 0.0248(13) Uani 1 1 d . . . .
H26 H 0.337262 0.669222 0.230786 0.030 Uiso 1 1 calc R . . .
C1 C -0.0406(7) 0.4792(5) 0.2560(3) 0.0253(14) Uani 1 1 d . . . .
H1 H 0.009970 0.503134 0.215831 0.030 Uiso 1 1 calc R . . .
C2 C -0.1375(7) 0.3610(6) 0.2532(4) 0.0326(16) Uani 1 1 d . . . .
H2 H -0.153643 0.306745 0.211224 0.039 Uiso 1 1 calc R . . .
C20 C 0.2413(8) 0.7396(6) 0.0704(4) 0.0323(16) Uani 1 1 d . . . .
H20 H 0.264710 0.744275 0.022092 0.039 Uiso 1 1 calc R . . .
C39 C 0.3177(7) 0.6924(5) 0.1218(3) 0.0261(14) Uani 1 1 d . . . .
C22 C 0.6293(7) 0.6383(6) 0.0356(4) 0.0328(15) Uani 1 1 d . . . .
H22 H 0.681348 0.662919 -0.004058 0.039 Uiso 1 1 calc R . . .
C23 C 0.8837(8) 0.4823(7) 0.0685(4) 0.0379(17) Uani 1 1 d . . . .
H23 H 0.961691 0.454016 0.065751 0.045 Uiso 1 1 calc R . . .
C40 C 0.4361(7) 0.6442(5) 0.1070(4) 0.0276(14) Uani 1 1 d . . . .
C38 C 0.0985(7) 0.7757(5) 0.1612(4) 0.0264(14) Uani 1 1 d . . . .
C43 C 0.5482(7) 0.9207(7) 0.8705(5) 0.068(3) Uani 1 1 d D . . .
H43C H 0.632800 0.976010 0.903685 0.082 Uiso 0.5 1 calc R P A 2
H43D H 0.567658 0.846771 0.858250 0.082 Uiso 0.5 1 calc R P A 2
H43A H 0.501715 0.833358 0.859713 0.082 Uiso 0.25 1 calc R P B 1
H43B H 0.653895 0.938004 0.881344 0.082 Uiso 0.25 1 calc R P B 1
H43E H 0.629648 0.891533 0.866932 0.082 Uiso 0.25 1 calc R P C 3
H43F H 0.576028 0.980775 0.913336 0.082 Uiso 0.25 1 calc R P C 3
C19 C 0.1321(8) 0.7798(6) 0.0883(4) 0.0314(15) Uani 1 1 d . . . .
H19 H 0.080391 0.809703 0.052170 0.038 Uiso 1 1 calc R . . .
N1 N -0.0175(5) 0.5603(4) 0.3153(3) 0.0223(11) Uani 1 1 d . . . .
C31 C 0.0492(6) 0.7355(5) 0.4241(3) 0.0168(11) Uani 1 1 d . . . .
Cl0A Cl 0.3867(6) 0.8882(6) 0.9129(4) 0.0736(17) Uani 0.5 1 d D P D 2
Cl2 Cl 0.4902(13) 0.9632(8) 0.9504(5) 0.061(3) Uani 0.25 1 d . P D 1
Cl3 Cl 0.3929(11) 0.8012(9) 0.8825(6) 0.077(3) Uani 0.25 1 d D P D 3
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'
Ir Ir -1.4442 7.9887 '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'
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_3
N3 Ir1 N4 77.06(19) .
N2 Ir1 N3 94.39(18) .
N2 Ir1 N4 89.93(18) .
N2 Ir1 N1 172.60(19) .
C36 Ir1 N3 169.9(2) .
C36 Ir1 N2 80.3(2) .
C36 Ir1 N4 94.2(2) .
C36 Ir1 N1 95.9(2) .
C36 Ir1 C31 89.8(2) .
N1 Ir1 N3 90.25(19) .
N1 Ir1 N4 96.73(19) .
C31 Ir1 N3 99.2(2) .
C31 Ir1 N2 93.3(2) .
C31 Ir1 N4 175.3(2) .
C31 Ir1 N1 80.3(2) .
F4 P1 F2 179.4(3) .
F6 P1 F2 92.0(3) .
F6 P1 F4 88.6(3) .
F6 P1 F3 178.8(4) .
F6 P1 F1 91.0(4) .
F6 P1 F5 89.7(4) .
F3 P1 F2 88.9(3) .
F3 P1 F4 90.6(3) .
F3 P1 F1 89.9(4) .
F1 P1 F2 90.0(3) .
F1 P1 F4 89.7(3) .
F5 P1 F2 89.2(3) .
F5 P1 F4 91.1(3) .
F5 P1 F3 89.4(4) .
F5 P1 F1 178.9(4) .
C15 N3 Ir1 125.5(4) .
C15 N3 C37 118.7(6) .
C37 N3 Ir1 115.6(4) .
C8 N2 Ir1 125.0(4) .
C8 N2 C32 119.1(5) .
C32 N2 Ir1 115.6(3) .
C33 C36 Ir1 116.1(4) .
C14 C36 Ir1 128.7(5) .
C14 C36 C33 114.6(6) .
C26 N4 Ir1 124.9(4) .
C26 N4 C38 119.5(6) .
C38 N4 Ir1 115.6(4) .
C13 C34 C35 120.7(6) .
C14 C34 C13 119.3(5) .
C14 C34 C35 120.0(6) .
C4 C3 H3 120.2 .
C4 C3 C2 119.6(6) .
C2 C3 H3 120.2 .
N2 C8 H8 118.6 .
N2 C8 C9 122.9(6) .
C9 C8 H8 118.6 .
C36 C33 C32 114.0(5) .
C12 C33 C36 122.7(5) .
C12 C33 C32 123.2(5) .
N2 C32 C33 113.4(5) .
N2 C32 C11 119.5(5) .
C11 C32 C33 127.0(6) .
C33 C12 H12 119.9 .
C13 C12 C33 120.2(6) .
C13 C12 H12 119.9 .
C34 C13 H13 120.1 .
C12 C13 C34 119.8(6) .
C12 C13 H13 120.1 .
C36 C14 H14 118.3 .
C34 C14 C36 123.3(6) .
C34 C14 H14 118.3 .
N3 C15 H15 119.0 .
N3 C15 C16 122.1(6) .
C16 C15 H15 119.0 .
C6 C29 C30 120.6(5) .
C7 C29 C6 118.6(5) .
C7 C29 C30 120.9(5) .
C25 C24 H24 119.6 .
C25 C24 C41 120.9(6) .
C41 C24 H24 119.6 .
C15 C16 H16 120.2 .
C17 C16 C15 119.7(6) .
C17 C16 H16 120.2 .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C16 C17 H17 120.7 .
C16 C17 C18 118.6(6) .
C18 C17 H17 120.7 .
C3 C4 H4 119.7 .
C3 C4 C27 120.7(6) .
C27 C4 H4 119.7 .
C24 C25 H25 119.6 .
C24 C25 C40 120.9(6) .
C40 C25 H25 119.6 .
C22 C21 H21 119.7 .
C22 C21 C40 120.7(6) .
C40 C21 H21 119.7 .
C8 C9 H9 120.8 .
C8 C9 C10 118.3(5) .
C10 C9 H9 120.8 .
C23 C42 C41 175.3(7) .
C4 C27 C28 126.5(5) .
N1 C27 C4 119.0(5) .
N1 C27 C28 114.5(5) .
C24 C41 C42 120.3(6) .
C22 C41 C24 119.0(6) .
C22 C41 C42 120.7(6) .
C32 C11 H11 119.9 .
C10 C11 C32 120.3(6) .
C10 C11 H11 119.9 .
C29 C6 H6 119.8 .
C5 C6 C29 120.3(6) .
C5 C6 H6 119.8 .
C9 C10 H10 120.1 .
C11 C10 C9 119.9(6) .
C11 C10 H10 120.1 .
C6 C5 H5 119.8 .
C6 C5 C28 120.5(5) .
C28 C5 H5 119.8 .
C5 C28 C27 123.6(5) .
C5 C28 C31 120.7(5) .
C31 C28 C27 115.7(5) .
C29 C7 H7 118.7 .
C29 C7 C31 122.7(5) .
C31 C7 H7 118.7 .
N3 C37 C38 115.0(5) .
C18 C37 N3 121.0(6) .
C18 C37 C38 124.0(6) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C17 C18 H18 120.1 .
C37 C18 C17 119.8(6) .
C37 C18 H18 120.1 .
N4 C26 H26 117.9 .
N4 C26 C39 124.2(6) .
C39 C26 H26 117.9 .
C2 C1 H1 119.1 .
N1 C1 H1 119.1 .
N1 C1 C2 121.8(6) .
C3 C2 C1 118.9(6) .
C3 C2 H2 120.6 .
C1 C2 H2 120.6 .
C39 C20 H20 119.1 .
C19 C20 H20 119.1 .
C19 C20 C39 121.8(6) .
C26 C39 C40 118.7(6) .
C20 C39 C26 115.7(6) .
C20 C39 C40 125.5(6) .
C21 C22 C41 120.1(6) .
C21 C22 H22 119.9 .
C41 C22 H22 119.9 .
C42 C23 H23 180.0 .
C25 C40 C21 118.4(6) .
C25 C40 C39 120.7(6) .
C21 C40 C39 120.9(6) .
N4 C38 C37 115.8(6) .
N4 C38 C19 119.1(6) .
C19 C38 C37 125.0(6) .
Cl1 C43 H43C 110.6 .
Cl1 C43 H43D 110.6 .
Cl1 C43 H43A 107.9 .
Cl1 C43 H43B 107.9 .
Cl1 C43 H43E 109.6 .
Cl1 C43 H43F 109.6 .
Cl1 C43 Cl0A 105.8(4) .
H43C C43 H43D 108.7 .
H43A C43 H43B 107.2 .
H43E C43 H43F 108.1 .
Cl0A C43 H43C 110.6 .
Cl0A C43 H43D 110.6 .
Cl2 C43 Cl1 117.8(6) .
Cl2 C43 H43A 107.9 .
Cl2 C43 H43B 107.9 .
Cl3 C43 Cl1 110.4(6) .
Cl3 C43 H43E 109.6 .
Cl3 C43 H43F 109.6 .
C20 C19 C38 119.5(6) .
C20 C19 H19 120.3 .
C38 C19 H19 120.3 .
C27 N1 Ir1 115.6(4) .
C1 N1 Ir1 124.4(4) .
C1 N1 C27 120.0(5) .
C28 C31 Ir1 114.0(4) .
C7 C31 Ir1 128.8(4) .
C7 C31 C28 117.2(5) .
C43 Cl2 Cl2 156.9(11) 2_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N3 2.131(5) .
Ir1 N2 2.052(4) .
Ir1 C36 1.978(6) .
Ir1 N4 2.134(5) .
Ir1 N1 2.056(5) .
Ir1 C31 2.027(5) .
Cl1 C43 1.743(9) .
P1 F2 1.594(4) .
P1 F4 1.592(5) .
P1 F6 1.567(5) .
P1 F3 1.572(5) .
P1 F1 1.579(6) .
P1 F5 1.570(6) .
N3 C15 1.339(8) .
N3 C37 1.372(8) .
N2 C8 1.346(7) .
N2 C32 1.380(7) .
C36 C33 1.426(8) .
C36 C14 1.413(7) .
N4 C26 1.326(7) .
N4 C38 1.364(8) .
C34 C13 1.397(8) .
C34 C14 1.387(8) .
C34 C35 1.511(8) .
C3 H3 0.9300 .
C3 C4 1.367(9) .
C3 C2 1.372(9) .
C8 H8 0.9300 .
C8 C9 1.369(8) .
C33 C32 1.466(7) .
C33 C12 1.383(8) .
C32 C11 1.388(8) .
C12 H12 0.9300 .
C12 C13 1.379(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 C16 1.381(8) .
C29 C6 1.409(8) .
C29 C7 1.387(8) .
C29 C30 1.501(8) .
C24 H24 0.9300 .
C24 C25 1.373(9) .
C24 C41 1.391(9) .
C16 H16 0.9300 .
C16 C17 1.371(9) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C17 H17 0.9300 .
C17 C18 1.393(9) .
C4 H4 0.9300 .
C4 C27 1.395(8) .
C25 H25 0.9300 .
C25 C40 1.391(8) .
C21 H21 0.9300 .
C21 C22 1.388(9) .
C21 C40 1.400(9) .
C9 H9 0.9300 .
C9 C10 1.387(9) .
C42 C41 1.461(9) .
C42 C23 1.150(9) .
C27 C28 1.454(8) .
C27 N1 1.366(7) .
C41 C22 1.391(9) .
C11 H11 0.9300 .
C11 C10 1.371(8) .
C6 H6 0.9300 .
C6 C5 1.373(8) .
C10 H10 0.9300 .
C5 H5 0.9300 .
C5 C28 1.396(8) .
C28 C31 1.413(8) .
C7 H7 0.9300 .
C7 C31 1.396(8) .
C37 C18 1.372(8) .
C37 C38 1.484(9) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C18 H18 0.9300 .
C26 H26 0.9300 .
C26 C39 1.389(8) .
C1 H1 0.9300 .
C1 C2 1.385(8) .
C1 N1 1.344(7) .
C2 H2 0.9300 .
C20 H20 0.9300 .
C20 C39 1.373(9) .
C20 C19 1.365(9) .
C39 C40 1.490(8) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C38 C19 1.398(9) .
C43 H43C 0.9700 .
C43 H43D 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43E 0.9700 .
C43 H43F 0.9700 .
C43 Cl0A 1.766(5) .
C43 Cl2 1.727(11) .
C43 Cl3 1.726(5) .
C19 H19 0.9300 .
Cl2 Cl2 1.913(19) 2_677
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_4
Ir1 N3 C15 C16 170.7(4) .
Ir1 N3 C37 C18 -170.0(5) .
Ir1 N3 C37 C38 9.9(6) .
Ir1 N2 C8 C9 173.4(4) .
Ir1 N2 C32 C33 7.9(6) .
Ir1 N2 C32 C11 -173.3(4) .
Ir1 C36 C33 C32 3.0(7) .
Ir1 C36 C33 C12 -173.7(4) .
Ir1 C36 C14 C34 170.6(5) .
Ir1 N4 C26 C39 179.1(4) .
Ir1 N4 C38 C37 -4.9(6) .
Ir1 N4 C38 C19 178.1(4) .
Cl1 C43 Cl2 Cl2 -112(2) 2_677
N3 C15 C16 C17 -0.1(9) .
N3 C37 C18 C17 -2.5(9) .
N3 C37 C38 N4 -3.3(7) .
N3 C37 C38 C19 173.6(6) .
N2 C8 C9 C10 -0.8(9) .
N2 C32 C11 C10 -0.4(9) .
C36 C33 C32 N2 -7.0(7) .
C36 C33 C32 C11 174.3(6) .
C36 C33 C12 C13 2.5(9) .
N4 C26 C39 C20 3.9(9) .
N4 C26 C39 C40 -178.6(5) .
N4 C38 C19 C20 1.7(9) .
C3 C4 C27 C28 -179.9(6) .
C3 C4 C27 N1 -0.1(9) .
C8 N2 C32 C33 -177.6(5) .
C8 N2 C32 C11 1.2(8) .
C8 C9 C10 C11 1.6(9) .
C33 C36 C14 C34 -0.2(9) .
C33 C32 C11 C10 178.2(6) .
C33 C12 C13 C34 -1.2(9) .
C32 N2 C8 C9 -0.5(9) .
C32 C33 C12 C13 -173.9(5) .
C32 C11 C10 C9 -1.0(9) .
C12 C33 C32 N2 169.6(5) .
C12 C33 C32 C11 -9.0(9) .
C13 C34 C14 C36 1.4(9) .
C14 C36 C33 C32 174.9(5) .
C14 C36 C33 C12 -1.8(9) .
C14 C34 C13 C12 -0.7(9) .
C15 N3 C37 C18 4.8(8) .
C15 N3 C37 C38 -175.4(5) .
C15 C16 C17 C18 2.4(9) .
C29 C6 C5 C28 -0.9(9) .
C29 C7 C31 Ir1 -178.9(4) .
C29 C7 C31 C28 1.1(8) .
C24 C25 C40 C21 2.8(9) .
C24 C25 C40 C39 -176.8(6) .
C24 C41 C22 C21 0.9(9) .
C16 C17 C18 C37 -1.1(9) .
C35 C34 C13 C12 178.7(6) .
C35 C34 C14 C36 -178.0(6) .
C4 C3 C2 C1 0.4(10) .
C4 C27 C28 C5 1.2(9) .
C4 C27 C28 C31 -179.5(6) .
C4 C27 N1 Ir1 179.6(4) .
C4 C27 N1 C1 -0.8(8) .
C25 C24 C41 C42 179.3(6) .
C25 C24 C41 C22 0.1(9) .
C42 C41 C22 C21 -178.2(6) .
C27 C28 C31 Ir1 -0.6(6) .
C27 C28 C31 C7 179.5(5) .
C41 C24 C25 C40 -2.0(10) .
C6 C29 C7 C31 -0.9(9) .
C6 C5 C28 C27 -179.6(6) .
C6 C5 C28 C31 1.1(9) .
C5 C28 C31 Ir1 178.8(4) .
C5 C28 C31 C7 -1.2(8) .
C28 C27 N1 Ir1 -0.6(6) .
C28 C27 N1 C1 179.0(5) .
C7 C29 C6 C5 0.8(9) .
C37 N3 C15 C16 -3.4(8) .
C37 C38 C19 C20 -175.1(6) .
C30 C29 C6 C5 -178.6(5) .
C30 C29 C7 C31 178.5(5) .
C18 C37 C38 N4 176.6(6) .
C18 C37 C38 C19 -6.6(9) .
C26 N4 C38 C37 175.2(5) .
C26 N4 C38 C19 -1.9(8) .
C26 C39 C40 C25 25.2(8) .
C26 C39 C40 C21 -154.4(6) .
C2 C3 C4 C27 0.3(9) .
C2 C1 N1 Ir1 -178.8(5) .
C2 C1 N1 C27 1.6(9) .
C20 C39 C40 C25 -157.6(6) .
C20 C39 C40 C21 22.8(9) .
C39 C20 C19 C38 1.5(10) .
C22 C21 C40 C25 -1.8(9) .
C22 C21 C40 C39 177.8(6) .
C40 C21 C22 C41 -0.1(9) .
C38 N4 C26 C39 -1.0(9) .
C38 C37 C18 C17 177.6(5) .
C19 C20 C39 C26 -4.1(9) .
C19 C20 C39 C40 178.7(6) .
N1 C27 C28 C5 -178.6(5) .
N1 C27 C28 C31 0.8(7) .
N1 C1 C2 C3 -1.4(10) .
