#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306317.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_4306317
loop_
_publ_author_name
'Stefano Stagni'
'Silvia Colella'
'Antonio Palazzi'
'Giovanni Valenti'
'Stefano Zacchini'
'Francesco Paolucci'
'Massimo Marcaccio'
'Rodrigo Q. Albuquerque'
'Luisa De Cola'
_publ_contact_author_address
;Dipartimento di Chimica Fisica e Inorganica
Viale Risorgimento 4
40136 
Bologna
Italy
;
_publ_contact_author_email       stefano.stagni@unibo.it
_publ_contact_author_fax         '+39 0512093690'
_publ_contact_author_name        'Stefano Stagni'
_publ_contact_author_phone       '+39 0516446496'
_publ_section_title
;
Essential Role of the Ancillary Ligand in the Color Tuning of Iridium
Tetrazolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10509
_journal_page_last               10521
_journal_paper_doi               10.1021/ic801157k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C30 H25 Cl2 F6 Ir N7 P'
_chemical_formula_weight         891.64
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1265(9)
_cell_length_b                   13.3577(8)
_cell_length_c                   17.5960(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3317.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36471
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    4.301
_exptl_absorpt_correction_T_max  0.5647
_exptl_absorpt_correction_T_min  0.4250
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+6.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                6128
_reflns_number_total             7315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801157k_si_002_1.cif
_cod_data_source_block           IrPyTzMe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306317
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 0.286318(12) 0.664194(12) 0.139400(9) 0.03811(8) Uani 1 1 d . . .
N1 N 0.1779(3) 0.7741(3) 0.1232(2) 0.0447(9) Uani 1 1 d U . .
N2 N 0.1415(4) 0.8277(3) 0.1685(3) 0.0550(11) Uani 1 1 d U . .
N3 N 0.0754(4) 0.8819(4) 0.1172(3) 0.0599(11) Uani 1 1 d U . .
C29 C 0.0173(7) 0.9514(6) 0.1444(5) 0.096(3) Uani 1 1 d . . .
H29A H 0.0220 0.9343 0.1986 0.144 Uiso 1 1 calc R . .
H29B H -0.0476 0.9468 0.1084 0.144 Uiso 1 1 calc R . .
H29C H 0.0396 1.0186 0.1438 0.144 Uiso 1 1 calc R . .
N4 N 0.0634(4) 0.8685(4) 0.0390(3) 0.0568(11) Uani 1 1 d U . .
C1 C 0.1307(4) 0.8005(4) 0.0459(3) 0.0433(10) Uani 1 1 d U . .
C2 C 0.1566(3) 0.7564(3) -0.0191(3) 0.0398(9) Uani 1 1 d U . .
C3 C 0.1137(4) 0.7814(4) -0.1003(3) 0.0482(11) Uani 1 1 d U . .
H3 H 0.0653 0.8287 -0.1167 0.058 Uiso 1 1 calc R . .
C4 C 0.1438(4) 0.7352(4) -0.1559(3) 0.0530(12) Uani 1 1 d U . .
H4 H 0.1165 0.7511 -0.2109 0.064 Uiso 1 1 calc R . .
C5 C 0.2144(4) 0.6654(4) -0.1302(3) 0.0536(13) Uani 1 1 d U . .
H5 H 0.2353 0.6331 -0.1675 0.064 Uiso 1 1 calc R . .
C6 C 0.2545(4) 0.6434(4) -0.0479(3) 0.0493(11) Uani 1 1 d U . .
H6 H 0.3019 0.5951 -0.0308 0.059 Uiso 1 1 calc R . .
N5 N 0.2273(3) 0.6894(3) 0.0082(2) 0.0392(8) Uani 1 1 d . . .
N6 N 0.3913(4) 0.7653(4) 0.1497(3) 0.0608(13) Uani 1 1 d . . .
C7 C 0.3859(6) 0.8643(6) 0.1633(4) 0.086(2) Uani 1 1 d U . .
H7 H 0.3304 0.8900 0.1670 0.104 Uiso 1 1 calc R . .
C8 C 0.4599(7) 0.9278(7) 0.1717(5) 0.108(3) Uani 1 1 d U . .
H8 H 0.4554 0.9958 0.1810 0.130 Uiso 1 1 calc R . .
C9 C 0.5403(8) 0.8887(9) 0.1660(6) 0.119(3) Uani 1 1 d U . .
H9 H 0.5912 0.9306 0.1711 0.143 Uiso 1 1 calc R . .
C10 C 0.5475(6) 0.7883(8) 0.1528(5) 0.107(3) Uani 1 1 d U . .
H10 H 0.6029 0.7626 0.1490 0.128 Uiso 1 1 calc R . .
C11 C 0.4712(4) 0.7245(7) 0.1451(4) 0.0780(18) Uani 1 1 d U . .
C12 C 0.4691(4) 0.6180(6) 0.1342(4) 0.0695(15) Uani 1 1 d U . .
C13 C 0.5427(5) 0.5612(8) 0.1233(5) 0.094(2) Uani 1 1 d U . .
H13 H 0.5986 0.5922 0.1256 0.113 Uiso 1 1 calc R . .
C14 C 0.5309(6) 0.4604(8) 0.1092(5) 0.100(2) Uani 1 1 d U . .
H14 H 0.5791 0.4236 0.1013 0.121 Uiso 1 1 calc R . .
C15 C 0.4502(6) 0.4125(7) 0.1067(5) 0.091(2) Uani 1 1 d U . .
H15 H 0.4435 0.3440 0.0968 0.109 Uiso 1 1 calc R . .
C16 C 0.3783(4) 0.4664(5) 0.1188(4) 0.0670(15) Uani 1 1 d U . .
H16 H 0.3240 0.4331 0.1179 0.080 Uiso 1 1 calc R . .
C17 C 0.3853(4) 0.5693(5) 0.1324(3) 0.0520(12) Uani 1 1 d U . .
N7 N 0.1953(3) 0.5514(3) 0.1411(2) 0.0416(8) Uani 1 1 d . . .
C18 C 0.1374(4) 0.5026(4) 0.0750(3) 0.0548(12) Uani 1 1 d U . .
H18 H 0.1327 0.5251 0.0237 0.066 Uiso 1 1 calc R . .
C19 C 0.0849(4) 0.4210(5) 0.0804(4) 0.0702(15) Uani 1 1 d U . .
H19 H 0.0455 0.3882 0.0340 0.084 Uiso 1 1 calc R . .
C20 C 0.0925(5) 0.3894(5) 0.1570(5) 0.0766(17) Uani 1 1 d U . .
H20 H 0.0580 0.3340 0.1624 0.092 Uiso 1 1 calc R . .
C21 C 0.1490(4) 0.4373(5) 0.2240(4) 0.0645(14) Uani 1 1 d U . .
H21 H 0.1525 0.4157 0.2753 0.077 Uiso 1 1 calc R . .
C22 C 0.2026(3) 0.5196(4) 0.2168(3) 0.0471(10) Uani 1 1 d U . .
C23 C 0.2715(4) 0.5728(4) 0.2829(3) 0.0473(10) Uani 1 1 d U . .
C24 C 0.2873(5) 0.5541(5) 0.3649(3) 0.0607(13) Uani 1 1 d U . .
H24 H 0.2492 0.5084 0.3788 0.073 Uiso 1 1 calc R . .
C25 C 0.3584(5) 0.6028(5) 0.4250(3) 0.0716(16) Uani 1 1 d U . .
H25 H 0.3689 0.5905 0.4796 0.086 Uiso 1 1 calc R . .
C26 C 0.4139(6) 0.6700(5) 0.4033(4) 0.0745(17) Uani 1 1 d U . .
H26 H 0.4632 0.7019 0.4440 0.089 Uiso 1 1 calc R . .
C27 C 0.3984(5) 0.6916(5) 0.3228(3) 0.0626(14) Uani 1 1 d U . .
H27 H 0.4369 0.7378 0.3101 0.075 Uiso 1 1 calc R . .
C28 C 0.3252(4) 0.6444(4) 0.2602(3) 0.0465(10) Uani 1 1 d U . .
P1 P 0.1239(2) 0.34529(16) 0.85170(15) 0.0958(7) Uani 1 1 d . . .
F1 F 0.1921(9) 0.3640(9) 0.9404(5) 0.231(5) Uani 1 1 d . . .
F2 F 0.0562(11) 0.3046(10) 0.8898(8) 0.290(7) Uani 1 1 d . . .
F3 F 0.0878(7) 0.4490(6) 0.8584(7) 0.217(4) Uani 1 1 d . . .
F4 F 0.0595(8) 0.3301(9) 0.7666(5) 0.262(6) Uani 1 1 d . . .
F5 F 0.1877(9) 0.3975(13) 0.8171(8) 0.280(6) Uani 1 1 d . . .
F6 F 0.1608(18) 0.2470(8) 0.8498(8) 0.387(11) Uani 1 1 d . . .
C30 C 0.2216(14) 0.1815(11) 0.0646(10) 0.141(7) Uiso 0.615(8) 1 d PDU A 1
H30A H 0.1616 0.2084 0.0634 0.169 Uiso 0.615(8) 1 calc PR A 1
H30B H 0.2403 0.2177 0.0249 0.169 Uiso 0.615(8) 1 calc PR A 1
Cl1 Cl 0.3074(7) 0.1975(8) 0.1616(7) 0.217(4) Uiso 0.615(8) 1 d PD A 1
Cl2 Cl 0.2089(4) 0.0560(5) 0.0398(4) 0.151(3) Uiso 0.615(8) 1 d PD A 1
C30' C 0.328(2) 0.180(3) 0.1289(19) 0.165(10) Uiso 0.385(8) 1 d PDU A 2
H30C H 0.3321 0.2521 0.1231 0.198 Uiso 0.385(8) 1 calc PR A 2
H30D H 0.3859 0.1557 0.1697 0.198 Uiso 0.385(8) 1 calc PR A 2
Cl1' Cl 0.2249(13) 0.1460(13) 0.1527(12) 0.258(9) Uiso 0.385(8) 1 d PD A 2
Cl2' Cl 0.3019(14) 0.1178(16) 0.0352(12) 0.282(9) Uiso 0.385(8) 1 d PD A 2
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'
Ir Ir -1.4442 7.9887 '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'
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
C17 Ir1 C28 92.4(2) . . ?
C17 Ir1 N6 81.3(3) . . ?
C28 Ir1 N6 94.02(19) . . ?
C17 Ir1 N7 93.2(2) . . ?
C28 Ir1 N7 80.24(19) . . ?
N6 Ir1 N7 171.97(17) . . ?
C17 Ir1 N1 168.73(17) . . ?
C28 Ir1 N1 98.62(17) . . ?
N6 Ir1 N1 95.3(2) . . ?
N7 Ir1 N1 91.16(16) . . ?
C17 Ir1 N5 93.62(17) . . ?
C28 Ir1 N5 173.20(17) . . ?
N6 Ir1 N5 90.08(15) . . ?
N7 Ir1 N5 96.18(15) . . ?
N1 Ir1 N5 75.57(14) . . ?
N2 N1 C1 106.5(4) . . ?
N2 N1 Ir1 138.7(3) . . ?
C1 N1 Ir1 114.8(3) . . ?
N3 N2 N1 105.3(4) . . ?
N2 N3 N4 115.3(4) . . ?
N2 N3 C29 121.7(5) . . ?
N4 N3 C29 123.0(5) . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 N4 C1 100.4(4) . . ?
N1 C1 N4 112.5(4) . . ?
N1 C1 C2 119.7(4) . . ?
N4 C1 C2 127.9(4) . . ?
N5 C2 C3 123.3(4) . . ?
N5 C2 C1 113.1(4) . . ?
C3 C2 C1 123.6(4) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N5 C6 C5 122.4(5) . . ?
N5 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C2 N5 C6 117.1(4) . . ?
C2 N5 Ir1 116.8(3) . . ?
C6 N5 Ir1 126.1(3) . . ?
C7 N6 C11 121.1(6) . . ?
C7 N6 Ir1 124.6(5) . . ?
C11 N6 Ir1 114.2(5) . . ?
N6 C7 C8 121.7(9) . . ?
N6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 118.2(10) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C10 121.0(8) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 119.9(10) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N6 C11 C10 118.1(9) . . ?
N6 C11 C12 115.4(5) . . ?
C10 C11 C12 126.4(8) . . ?
C13 C12 C17 119.5(7) . . ?
C13 C12 C11 124.7(7) . . ?
C17 C12 C11 115.8(6) . . ?
C14 C13 C12 119.6(8) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.6(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 121.7(7) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 118.0(6) . . ?
C16 C17 Ir1 128.6(4) . . ?
C12 C17 Ir1 113.1(5) . . ?
C18 N7 C22 119.5(4) . . ?
C18 N7 Ir1 125.1(3) . . ?
C22 N7 Ir1 115.1(3) . . ?
N7 C18 C19 122.5(5) . . ?
N7 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 117.7(6) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N7 C22 C21 119.2(5) . . ?
N7 C22 C23 114.6(4) . . ?
C21 C22 C23 126.1(5) . . ?
C24 C23 C28 121.0(5) . . ?
C24 C23 C22 123.4(5) . . ?
C28 C23 C22 115.6(4) . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 121.7(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 117.2(5) . . ?
C27 C28 Ir1 128.5(4) . . ?
C23 C28 Ir1 114.3(4) . . ?
F6 P1 F4 88.4(8) . . ?
F6 P1 F5 96.0(10) . . ?
F4 P1 F5 86.4(7) . . ?
F6 P1 F3 177.1(8) . . ?
F4 P1 F3 94.5(7) . . ?
F5 P1 F3 84.7(8) . . ?
F6 P1 F2 90.7(10) . . ?
F4 P1 F2 95.4(7) . . ?
F5 P1 F2 173.1(9) . . ?
F3 P1 F2 88.5(7) . . ?
F6 P1 F1 92.7(8) . . ?
F4 P1 F1 178.5(7) . . ?
F5 P1 F1 92.4(7) . . ?
F3 P1 F1 84.4(6) . . ?
F2 P1 F1 85.6(7) . . ?
Cl2 C30 Cl1 110.0(9) . . ?
Cl2 C30 H30A 109.7 . . ?
Cl1 C30 H30A 109.7 . . ?
Cl2 C30 H30B 109.7 . . ?
Cl1 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
Cl2' C30' Cl1' 100.2(14) . . ?
Cl2' C30' H30C 111.7 . . ?
Cl1' C30' H30C 111.7 . . ?
Cl2' C30' H30D 111.7 . . ?
Cl1' C30' H30D 111.7 . . ?
H30C C30' H30D 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 C17 1.999(5) . ?
Ir1 C28 2.008(5) . ?
Ir1 N6 2.042(5) . ?
Ir1 N7 2.048(4) . ?
Ir1 N1 2.143(4) . ?
Ir1 N5 2.182(4) . ?
N1 N2 1.329(6) . ?
N1 C1 1.337(6) . ?
N2 N3 1.301(7) . ?
N3 N4 1.333(6) . ?
N3 C29 1.471(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N4 C1 1.337(7) . ?
C1 C2 1.460(6) . ?
C2 N5 1.344(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.367(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9300 . ?
C6 N5 1.347(6) . ?
C6 H6 0.9300 . ?
N6 C7 1.351(9) . ?
N6 C11 1.355(9) . ?
C7 C8 1.370(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.435(12) . ?
C12 C13 1.415(10) . ?
C12 C17 1.415(8) . ?
C13 C14 1.369(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(9) . ?
C16 H16 0.9300 . ?
N7 C18 1.347(6) . ?
N7 C22 1.364(6) . ?
C18 C19 1.372(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.344(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.441(7) . ?
C23 C24 1.398(7) . ?
C23 C28 1.403(7) . ?
C24 C25 1.371(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(8) . ?
C27 H27 0.9300 . ?
P1 F6 1.432(10) . ?
P1 F4 1.479(8) . ?
P1 F5 1.487(11) . ?
P1 F3 1.508(8) . ?
P1 F2 1.512(10) . ?
P1 F1 1.551(9) . ?
C30 Cl2 1.726(12) . ?
C30 Cl1 1.747(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30' Cl2' 1.761(15) . ?
C30' Cl1' 1.809(15) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 Ir1 N1 N2 -161.7(9) . . . . ?
C28 Ir1 N1 N2 5.0(6) . . . . ?
N6 Ir1 N1 N2 -89.9(5) . . . . ?
N7 Ir1 N1 N2 85.3(5) . . . . ?
N5 Ir1 N1 N2 -178.6(6) . . . . ?
C17 Ir1 N1 C1 17.6(12) . . . . ?
C28 Ir1 N1 C1 -175.6(4) . . . . ?
N6 Ir1 N1 C1 89.5(4) . . . . ?
N7 Ir1 N1 C1 -95.3(4) . . . . ?
N5 Ir1 N1 C1 0.8(3) . . . . ?
C1 N1 N2 N3 0.3(6) . . . . ?
Ir1 N1 N2 N3 179.7(4) . . . . ?
N1 N2 N3 N4 0.5(7) . . . . ?
N1 N2 N3 C29 179.4(6) . . . . ?
N2 N3 N4 C1 -1.1(7) . . . . ?
C29 N3 N4 C1 -179.9(6) . . . . ?
N2 N1 C1 N4 -1.0(6) . . . . ?
Ir1 N1 C1 N4 179.5(4) . . . . ?
N2 N1 C1 C2 178.1(4) . . . . ?
Ir1 N1 C1 C2 -1.4(6) . . . . ?
N3 N4 C1 N1 1.2(6) . . . . ?
N3 N4 C1 C2 -177.8(5) . . . . ?
N1 C1 C2 N5 1.4(7) . . . . ?
N4 C1 C2 N5 -179.6(5) . . . . ?
N1 C1 C2 C3 -178.0(5) . . . . ?
N4 C1 C2 C3 1.0(9) . . . . ?
N5 C2 C3 C4 0.7(8) . . . . ?
C1 C2 C3 C4 180.0(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 N5 -0.9(8) . . . . ?
C3 C2 N5 C6 -2.0(7) . . . . ?
C1 C2 N5 C6 178.7(4) . . . . ?
C3 C2 N5 Ir1 178.7(4) . . . . ?
C1 C2 N5 Ir1 -0.7(5) . . . . ?
C5 C6 N5 C2 2.1(7) . . . . ?
C5 C6 N5 Ir1 -178.7(4) . . . . ?
C17 Ir1 N5 C2 -176.8(4) . . . . ?
C28 Ir1 N5 C2 31.7(16) . . . . ?
N6 Ir1 N5 C2 -95.4(4) . . . . ?
N7 Ir1 N5 C2 89.6(3) . . . . ?
N1 Ir1 N5 C2 0.0(3) . . . . ?
C17 Ir1 N5 C6 4.0(4) . . . . ?
C28 Ir1 N5 C6 -147.6(14) . . . . ?
N6 Ir1 N5 C6 85.3(4) . . . . ?
N7 Ir1 N5 C6 -89.7(4) . . . . ?
N1 Ir1 N5 C6 -179.3(4) . . . . ?
C17 Ir1 N6 C7 -175.8(5) . . . . ?
C28 Ir1 N6 C7 -84.1(5) . . . . ?
N7 Ir1 N6 C7 -128.1(12) . . . . ?
N1 Ir1 N6 C7 15.0(4) . . . . ?
N5 Ir1 N6 C7 90.5(4) . . . . ?
C17 Ir1 N6 C11 1.6(4) . . . . ?
C28 Ir1 N6 C11 93.4(4) . . . . ?
N7 Ir1 N6 C11 49.4(14) . . . . ?
N1 Ir1 N6 C11 -167.5(4) . . . . ?
N5 Ir1 N6 C11 -92.0(4) . . . . ?
C11 N6 C7 C8 1.0(9) . . . . ?
Ir1 N6 C7 C8 178.3(5) . . . . ?
N6 C7 C8 C9 0.0(11) . . . . ?
C7 C8 C9 C10 -0.5(13) . . . . ?
C8 C9 C10 C11 0.0(13) . . . . ?
C7 N6 C11 C10 -1.5(8) . . . . ?
Ir1 N6 C11 C10 -179.1(5) . . . . ?
C7 N6 C11 C12 177.3(5) . . . . ?
Ir1 N6 C11 C12 -0.3(6) . . . . ?
C9 C10 C11 N6 1.0(10) . . . . ?
C9 C10 C11 C12 -177.6(7) . . . . ?
N6 C11 C12 C13 176.3(6) . . . . ?
C10 C11 C12 C13 -5.1(10) . . . . ?
N6 C11 C12 C17 -2.0(7) . . . . ?
C10 C11 C12 C17 176.7(6) . . . . ?
C17 C12 C13 C14 1.5(10) . . . . ?
C11 C12 C13 C14 -176.7(7) . . . . ?
C12 C13 C14 C15 -1.0(13) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C14 C15 C16 C17 1.1(10) . . . . ?
C15 C16 C17 C12 -0.5(9) . . . . ?
C15 C16 C17 Ir1 172.8(5) . . . . ?
C13 C12 C17 C16 -0.8(8) . . . . ?
C11 C12 C17 C16 177.6(5) . . . . ?
C13 C12 C17 Ir1 -175.1(5) . . . . ?
C11 C12 C17 Ir1 3.3(6) . . . . ?
C28 Ir1 C17 C16 90.1(5) . . . . ?
N6 Ir1 C17 C16 -176.2(5) . . . . ?
N7 Ir1 C17 C16 9.7(5) . . . . ?
N1 Ir1 C17 C16 -103.0(11) . . . . ?
N5 Ir1 C17 C16 -86.7(5) . . . . ?
C28 Ir1 C17 C12 -96.3(4) . . . . ?
N6 Ir1 C17 C12 -2.6(4) . . . . ?
N7 Ir1 C17 C12 -176.7(4) . . . . ?
N1 Ir1 C17 C12 70.6(11) . . . . ?
N5 Ir1 C17 C12 86.9(4) . . . . ?
C17 Ir1 N7 C18 -81.3(4) . . . . ?
C28 Ir1 N7 C18 -173.2(4) . . . . ?
N6 Ir1 N7 C18 -128.5(13) . . . . ?
N1 Ir1 N7 C18 88.3(4) . . . . ?
N5 Ir1 N7 C18 12.7(4) . . . . ?
C17 Ir1 N7 C22 92.5(3) . . . . ?
C28 Ir1 N7 C22 0.7(3) . . . . ?
N6 Ir1 N7 C22 45.4(14) . . . . ?
N1 Ir1 N7 C22 -97.9(3) . . . . ?
N5 Ir1 N7 C22 -173.5(3) . . . . ?
C22 N7 C18 C19 -0.3(8) . . . . ?
Ir1 N7 C18 C19 173.3(5) . . . . ?
N7 C18 C19 C20 0.3(9) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C19 C20 C21 C22 -1.2(11) . . . . ?
C18 N7 C22 C21 -0.5(7) . . . . ?
Ir1 N7 C22 C21 -174.7(4) . . . . ?
C18 N7 C22 C23 175.8(4) . . . . ?
Ir1 N7 C22 C23 1.6(5) . . . . ?
C20 C21 C22 N7 1.2(8) . . . . ?
C20 C21 C22 C23 -174.7(6) . . . . ?
N7 C22 C23 C24 177.6(5) . . . . ?
C21 C22 C23 C24 -6.4(8) . . . . ?
N7 C22 C23 C28 -4.1(6) . . . . ?
C21 C22 C23 C28 171.9(5) . . . . ?
C28 C23 C24 C25 -2.7(8) . . . . ?
C22 C23 C24 C25 175.6(5) . . . . ?
C23 C24 C25 C26 0.0(9) . . . . ?
C24 C25 C26 C27 1.6(11) . . . . ?
C25 C26 C27 C28 -0.5(11) . . . . ?
C26 C27 C28 C23 -2.2(9) . . . . ?
C26 C27 C28 Ir1 178.7(5) . . . . ?
C24 C23 C28 C27 3.7(8) . . . . ?
C22 C23 C28 C27 -174.6(5) . . . . ?
C24 C23 C28 Ir1 -177.0(4) . . . . ?
C22 C23 C28 Ir1 4.6(6) . . . . ?
C17 Ir1 C28 C27 83.4(5) . . . . ?
N6 Ir1 C28 C27 2.0(6) . . . . ?
N7 Ir1 C28 C27 176.3(5) . . . . ?
N1 Ir1 C28 C27 -94.0(5) . . . . ?
N5 Ir1 C28 C27 -125.0(14) . . . . ?
C17 Ir1 C28 C23 -95.7(4) . . . . ?
N6 Ir1 C28 C23 -177.2(4) . . . . ?
N7 Ir1 C28 C23 -2.9(4) . . . . ?
N1 Ir1 C28 C23 86.8(4) . . . . ?
N5 Ir1 C28 C23 55.8(16) . . . . ?
