#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/53/7115371.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_7115371
loop_
_publ_author_name
'Friedrich Angersbach-Bludau'
'Christopher Schulz'
'Julia Schoffel'
'Peter Burger'
_publ_section_title
;
 Syntheses and electronic structures of mu-nitrido bridged pyridine,
 diimine iridium complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              8735
_journal_paper_doi               10.1039/C4cc03624G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C54 H60.5 F3 Ir2 N7 O3.75 S'
_chemical_formula_weight         1341.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.4790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7205(6)
_cell_length_b                   15.3311(4)
_cell_length_c                   16.5083(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5064.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63622
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    5.355
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_correction_T_min  0.2232
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2642
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.511
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+10.1193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                7646
_reflns_number_total             9158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03624g2.cif
_cod_data_source_block           fa173_2
_cod_original_formula_sum        'C54 H60.50 F3 Ir2 N7 O3.75 S'
_cod_database_code               7115371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.084170(4) 0.324432(5) 0.777250(6) 0.02176(3) Uani 1 1 d . . .
N1 N 0.13479(10) 0.40507(13) 0.89609(16) 0.0271(4) Uani 1 1 d . . .
N2 N 0.16499(10) 0.35697(13) 0.77823(15) 0.0245(4) Uani 1 1 d . . .
N3 N 0.08157(10) 0.24239(13) 0.67944(15) 0.0268(4) Uani 1 1 d . . .
N4 N 0.0000 0.31135(18) 0.7500 0.0238(5) Uani 1 2 d S . .
C1 C 0.12492(12) 0.41726(17) 0.97418(19) 0.0293(5) Uani 1 1 d . . .
C2 C 0.08370(13) 0.48401(17) 0.9710(2) 0.0338(6) Uani 1 1 d . . .
C3 C 0.04158(16) 0.53644(19) 0.8807(3) 0.0423(7) Uani 1 1 d . . .
H3A H 0.0698 0.5591 0.8587 0.063 Uiso 1 1 calc R . .
H3B H 0.0209 0.5852 0.8938 0.063 Uiso 1 1 calc R . .
H3C H 0.0066 0.4991 0.8308 0.063 Uiso 1 1 calc R . .
C4 C 0.08303(14) 0.49959(19) 1.0538(2) 0.0389(7) Uani 1 1 d . . .
H4 H 0.0557 0.5450 1.0537 0.047 Uiso 1 1 calc R . .
C5 C 0.12108(15) 0.4506(2) 1.1357(2) 0.0431(7) Uani 1 1 d . . .
H5 H 0.1201 0.4628 1.1914 0.052 Uiso 1 1 calc R . .
C6 C 0.16069(14) 0.3836(2) 1.1371(2) 0.0398(7) Uani 1 1 d . . .
H6 H 0.1865 0.3497 1.1937 0.048 Uiso 1 1 calc R . .
C7 C 0.16310(13) 0.36542(19) 1.0565(2) 0.0340(6) Uani 1 1 d . . .
C8 C 0.20456(15) 0.2906(2) 1.0566(2) 0.0405(7) Uani 1 1 d . . .
H8A H 0.1785 0.2576 0.9967 0.061 Uiso 1 1 calc R . .
H8B H 0.2171 0.2522 1.1112 0.061 Uiso 1 1 calc R . .
H8C H 0.2450 0.3135 1.0619 0.061 Uiso 1 1 calc R . .
C9 C 0.18947(13) 0.44349(16) 0.9083(2) 0.0303(5) Uani 1 1 d . . .
C10 C 0.23249(15) 0.5036(2) 0.9902(2) 0.0425(7) Uani 1 1 d . . .
H10A H 0.2041 0.5420 1.0011 0.064 Uiso 1 1 calc R . .
H10B H 0.2600 0.5390 0.9748 0.064 Uiso 1 1 calc R . .
H10C H 0.2615 0.4694 1.0482 0.064 Uiso 1 1 calc R . .
C11 C 0.20690(12) 0.41970(15) 0.84027(19) 0.0274(5) Uani 1 1 d . . .
C12 C 0.25913(13) 0.45029(17) 0.8329(2) 0.0327(5) Uani 1 1 d . . .
H12 H 0.2882 0.4943 0.8754 0.039 Uiso 1 1 calc R . .
C13 C 0.26874(14) 0.41636(19) 0.7631(2) 0.0355(6) Uani 1 1 d . . .
H13 H 0.3038 0.4382 0.7570 0.043 Uiso 1 1 calc R . .
C14 C 0.22731(14) 0.3507(2) 0.7021(2) 0.0346(6) Uani 1 1 d . . .
H14 H 0.2344 0.3264 0.6553 0.042 Uiso 1 1 calc R . .
C15 C 0.17491(13) 0.32088(16) 0.7108(2) 0.0283(5) Uani 1 1 d . . .
C16 C 0.12875(13) 0.25112(18) 0.6598(2) 0.0309(5) Uani 1 1 d . . .
C17 C 0.13845(18) 0.1879(2) 0.5994(3) 0.0429(7) Uani 1 1 d . . .
H17A H 0.1510 0.1308 0.6311 0.064 Uiso 1 1 calc R . .
H17B H 0.1739 0.2090 0.5908 0.064 Uiso 1 1 calc R . .
H17C H 0.0967 0.1823 0.5365 0.064 Uiso 1 1 calc R . .
C18 C 0.03675(13) 0.16902(16) 0.6379(2) 0.0277(5) Uani 1 1 d . . .
C19 C -0.01761(15) 0.17647(18) 0.5433(2) 0.0350(6) Uani 1 1 d . . .
C20 C -0.02727(18) 0.2578(2) 0.4861(3) 0.0537(9) Uani 1 1 d . . .
H20A H 0.0095 0.2634 0.4755 0.080 Uiso 1 1 calc R . .
H20B H -0.0278 0.3088 0.5215 0.080 Uiso 1 1 calc R . .
H20C H -0.0698 0.2542 0.4240 0.080 Uiso 1 1 calc R . .
C21 C -0.06028(15) 0.1050(2) 0.5036(2) 0.0435(7) Uani 1 1 d . . .
H21 H -0.0981 0.1085 0.4398 0.052 Uiso 1 1 calc R . .
C22 C -0.04860(17) 0.0298(2) 0.5552(3) 0.0470(8) Uani 1 1 d . . .
H22 H -0.0787 -0.0179 0.5271 0.056 Uiso 1 1 calc R . .
C23 C 0.00696(17) 0.0227(2) 0.6483(2) 0.0430(7) Uani 1 1 d . . .
H23 H 0.0153 -0.0304 0.6826 0.052 Uiso 1 1 calc R . .
C24 C 0.05064(14) 0.09308(18) 0.6917(2) 0.0334(5) Uani 1 1 d . . .
C25 C 0.11146(17) 0.0859(2) 0.7914(2) 0.0413(7) Uani 1 1 d . . .
H25A H 0.1514 0.0996 0.7903 0.062 Uiso 1 1 calc R . .
H25B H 0.1149 0.0264 0.8153 0.062 Uiso 1 1 calc R . .
H25C H 0.1077 0.1271 0.8337 0.062 Uiso 1 1 calc R . .
S1 S 0.18235(8) 0.26823(10) 0.40887(11) 0.0385(3) Uani 0.50 1 d P A 1
O1 O 0.2233(4) 0.1926(4) 0.4520(5) 0.084(2) Uani 0.50 1 d P A 1
O2 O 0.2035(3) 0.3231(3) 0.3599(4) 0.0489(12) Uani 0.50 1 d P A 1
O3 O 0.1630(3) 0.3122(3) 0.4675(3) 0.0436(11) Uani 0.50 1 d P A 1
C30 C 0.1040(5) 0.2245(5) 0.3112(6) 0.0486(16) Uani 0.50 1 d P A 1
F1 F 0.0749(4) 0.1726(4) 0.3442(5) 0.084(2) Uani 0.50 1 d P A 1
F2 F 0.0619(3) 0.2862(4) 0.2584(4) 0.0657(12) Uani 0.50 1 d P A 1
F3 F 0.1118(3) 0.1750(3) 0.2515(4) 0.0616(14) Uani 0.50 1 d P A 1
O4 O -0.1360(7) 0.1453(9) 0.1872(10) 0.063(3) Uiso 0.25 1 d P B 2
C41 C -0.1144(11) 0.2186(14) 0.2482(16) 0.062(5) Uiso 0.25 1 d P B 2
H41A H -0.0658 0.2148 0.2963 0.075 Uiso 0.25 1 calc PR B 2
H41B H -0.1380 0.2216 0.2826 0.075 Uiso 0.25 1 calc PR B 2
C42 C -0.1292(9) 0.2948(12) 0.1888(13) 0.060(4) Uiso 0.25 1 d P B 2
H42A H -0.0982 0.3431 0.2258 0.072 Uiso 0.25 1 calc PR B 2
H42B H -0.1756 0.3147 0.1622 0.072 Uiso 0.25 1 calc PR B 2
C43 C -0.1198(7) 0.2645(9) 0.1106(10) 0.044(3) Uiso 0.25 1 d P B 2
H43A H -0.0737 0.2757 0.1271 0.053 Uiso 0.25 1 calc PR B 2
H43B H -0.1519 0.2933 0.0488 0.053 Uiso 0.25 1 calc PR B 2
C44 C -0.1338(9) 0.1671(10) 0.1066(12) 0.049(3) Uiso 0.25 1 d P B 2
H44A H -0.1770 0.1529 0.0472 0.059 Uiso 0.25 1 calc PR B 2
H44B H -0.0981 0.1336 0.1067 0.059 Uiso 0.25 1 calc PR B 2
O5 O 0.0000 0.1866(10) 0.2500 0.057(4) Uiso 0.25 2 d SP . 3
C51 C -0.0573(9) 0.2360(12) 0.2069(12) 0.051(3) Uiso 0.25 1 d P C 3
H51A H -0.0585 0.2735 0.1572 0.062 Uiso 0.25 1 calc PR C 3
H51B H -0.0566 0.2746 0.2556 0.062 Uiso 0.25 1 calc PR C 3
C52 C -0.1173(12) 0.1825(16) 0.1629(19) 0.071(5) Uiso 0.25 1 d P C 3
H52A H -0.1569 0.2203 0.1326 0.106 Uiso 0.25 1 calc PR C 3
H52B H -0.1171 0.1466 0.2122 0.106 Uiso 0.25 1 calc PR C 3
H52C H -0.1185 0.1446 0.1142 0.106 Uiso 0.25 1 calc PR C 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'
Ir Ir -1.4442 7.9887 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N4 Ir1 N2 165.77(8) . .
N4 Ir1 N3 100.16(8) . .
N2 Ir1 N3 77.09(9) . .
N4 Ir1 N1 107.65(8) . .
N2 Ir1 N1 76.98(9) . .
N3 Ir1 N1 151.84(8) . .
C9 N1 C1 114.7(2) . .
C9 N1 Ir1 115.33(18) . .
C1 N1 Ir1 129.42(16) . .
C11 N2 C15 121.3(2) . .
C11 N2 Ir1 119.78(17) . .
C15 N2 Ir1 118.74(17) . .
C16 N3 C18 117.7(2) . .
C16 N3 Ir1 117.63(17) . .
C18 N3 Ir1 124.27(17) . .
Ir1 N4 Ir1 167.25(17) . 2_556
C2 C1 C7 121.7(3) . .
C2 C1 N1 120.5(3) . .
C7 C1 N1 117.5(2) . .
C1 C2 C4 117.7(3) . .
C1 C2 C3 120.5(3) . .
C4 C2 C3 121.8(3) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C2 121.4(3) . .
C5 C4 H4 119.3 . .
C2 C4 H4 119.3 . .
C4 C5 C6 120.2(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 120.6(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C1 118.4(3) . .
C6 C7 C8 120.8(3) . .
C1 C7 C8 120.8(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C11 115.7(2) . .
N1 C9 C10 123.0(3) . .
C11 C9 C10 121.3(2) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 119.7(3) . .
N2 C11 C9 111.4(2) . .
C12 C11 C9 128.8(2) . .
C11 C12 C13 119.8(3) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 120.3(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 118.9(3) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N2 C15 C14 119.9(2) . .
N2 C15 C16 111.5(2) . .
C14 C15 C16 128.5(3) . .
N3 C16 C15 114.2(2) . .
N3 C16 C17 123.3(3) . .
C15 C16 C17 122.1(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C24 C18 C19 122.8(2) . .
C24 C18 N3 119.1(2) . .
C19 C18 N3 118.0(2) . .
C21 C19 C18 117.5(3) . .
C21 C19 C20 122.0(3) . .
C18 C19 C20 120.5(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C19 121.1(3) . .
C22 C21 H21 119.4 . .
C19 C21 H21 119.4 . .
C21 C22 C23 120.5(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C24 120.5(3) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C18 C24 C23 117.5(3) . .
C18 C24 C25 121.3(2) . .
C23 C24 C25 121.2(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O2 S1 O1 114.0(4) . .
O2 S1 O3 116.0(3) . .
O1 S1 O3 114.9(4) . .
O2 S1 C30 102.6(4) . .
O1 S1 C30 103.9(4) . .
O3 S1 C30 103.1(3) . .
F2 C30 F3 106.2(7) . .
F2 C30 F1 108.9(8) . .
F3 C30 F1 105.6(6) . .
F2 C30 S1 112.1(5) . .
F3 C30 S1 112.6(6) . .
F1 C30 S1 111.2(6) . .
C44 O4 C41 107.7(14) . .
O4 C41 C42 107.3(17) . .
O4 C41 H41A 110.3 . .
C42 C41 H41A 110.3 . .
O4 C41 H41B 110.3 . .
C42 C41 H41B 110.3 . .
H41A C41 H41B 108.5 . .
C41 C42 C43 103.9(15) . .
C41 C42 H42A 111.0 . .
C43 C42 H42A 111.0 . .
C41 C42 H42B 111.0 . .
C43 C42 H42B 111.0 . .
H42A C42 H42B 109.0 . .
C42 C43 C44 102.3(12) . .
C42 C43 H43A 111.3 . .
C44 C43 H43A 111.3 . .
C42 C43 H43B 111.3 . .
C44 C43 H43B 111.3 . .
H43A C43 H43B 109.2 . .
O4 C44 C43 108.1(13) . .
O4 C44 H44A 110.1 . .
C43 C44 H44A 110.1 . .
O4 C44 H44B 110.1 . .
C43 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
C51 O5 C51 113.1(18) 2 .
O5 C51 C52 112.2(16) . .
O5 C51 H51A 109.2 . .
C52 C51 H51A 109.2 . .
O5 C51 H51B 109.2 . .
C52 C51 H51B 109.2 . .
H51A C51 H51B 107.9 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N4 1.8067(3) .
Ir1 N2 1.972(2) .
Ir1 N3 2.021(2) .
Ir1 N1 2.071(2) .
N1 C9 1.337(3) .
N1 C1 1.441(3) .
N2 C11 1.367(3) .
N2 C15 1.372(3) .
N3 C16 1.328(3) .
N3 C18 1.443(3) .
N4 Ir1 1.8067(3) 2_556
C1 C2 1.397(4) .
C1 C7 1.406(4) .
C2 C4 1.397(4) .
C2 C3 1.506(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.377(5) .
C4 H4 0.9500 .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 C7 1.391(4) .
C6 H6 0.9500 .
C7 C8 1.510(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.437(4) .
C9 C10 1.495(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.390(4) .
C12 C13 1.390(4) .
C12 H12 0.9500 .
C13 C14 1.389(4) .
C13 H13 0.9500 .
C14 C15 1.402(4) .
C14 H14 0.9500 .
C15 C16 1.436(4) .
C16 C17 1.495(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C24 1.392(4) .
C18 C19 1.398(4) .
C19 C21 1.394(4) .
C19 C20 1.506(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.370(5) .
C21 H21 0.9500 .
C22 C23 1.391(5) .
C22 H22 0.9500 .
C23 C24 1.398(4) .
C23 H23 0.9500 .
C24 C25 1.501(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
S1 O2 1.431(5) .
S1 O1 1.432(6) .
S1 O3 1.442(5) .
S1 C30 1.813(9) .
C30 F2 1.310(11) .
C30 F3 1.334(8) .
C30 F1 1.344(9) .
O4 C44 1.40(2) .
O4 C41 1.41(2) .
C41 C42 1.44(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.50(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.523(19) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O5 C51 1.375(19) 2
O5 C51 1.375(18) .
C51 C52 1.46(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
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_4
N4 Ir1 N1 C9 -159.97(18) . .
N2 Ir1 N1 C9 6.07(18) . .
N3 Ir1 N1 C9 29.5(3) . .
N4 Ir1 N1 C1 29.0(2) . .
N2 Ir1 N1 C1 -165.0(2) . .
N3 Ir1 N1 C1 -141.6(2) . .
N4 Ir1 N2 C11 102.2(4) . .
N3 Ir1 N2 C11 -177.45(19) . .
N1 Ir1 N2 C11 -8.54(18) . .
N4 Ir1 N2 C15 -72.5(4) . .
N3 Ir1 N2 C15 7.81(18) . .
N1 Ir1 N2 C15 176.72(19) . .
N4 Ir1 N3 C16 162.5(2) . .
N2 Ir1 N3 C16 -3.24(19) . .
N1 Ir1 N3 C16 -26.6(3) . .
N4 Ir1 N3 C18 -24.9(2) . .
N2 Ir1 N3 C18 169.4(2) . .
N1 Ir1 N3 C18 146.0(2) . .
N2 Ir1 N4 Ir1 -53.5(4) . 2_556
N3 Ir1 N4 Ir1 -131.00(6) . 2_556
N1 Ir1 N4 Ir1 53.50(7) . 2_556
C9 N1 C1 C2 95.4(3) . .
Ir1 N1 C1 C2 -93.5(3) . .
C9 N1 C1 C7 -78.6(3) . .
Ir1 N1 C1 C7 92.5(3) . .
C7 C1 C2 C4 1.9(4) . .
N1 C1 C2 C4 -171.9(2) . .
C7 C1 C2 C3 -177.9(3) . .
N1 C1 C2 C3 8.4(4) . .
C1 C2 C4 C5 -0.6(4) . .
C3 C2 C4 C5 179.2(3) . .
C2 C4 C5 C6 -0.6(5) . .
C4 C5 C6 C7 0.6(5) . .
C5 C6 C7 C1 0.7(4) . .
C5 C6 C7 C8 -178.1(3) . .
C2 C1 C7 C6 -1.9(4) . .
N1 C1 C7 C6 172.0(2) . .
C2 C1 C7 C8 176.8(3) . .
N1 C1 C7 C8 -9.3(4) . .
C1 N1 C9 C11 169.3(2) . .
Ir1 N1 C9 C11 -3.1(3) . .
C1 N1 C9 C10 -7.4(4) . .
Ir1 N1 C9 C10 -179.8(2) . .
C15 N2 C11 C12 2.6(4) . .
Ir1 N2 C11 C12 -172.04(18) . .
C15 N2 C11 C9 -176.1(2) . .
Ir1 N2 C11 C9 9.3(3) . .
N1 C9 C11 N2 -3.6(3) . .
C10 C9 C11 N2 173.2(2) . .
N1 C9 C11 C12 177.9(2) . .
C10 C9 C11 C12 -5.3(4) . .
N2 C11 C12 C13 -0.6(4) . .
C9 C11 C12 C13 177.8(3) . .
C11 C12 C13 C14 -1.4(4) . .
C12 C13 C14 C15 1.5(4) . .
C11 N2 C15 C14 -2.5(4) . .
Ir1 N2 C15 C14 172.2(2) . .
C11 N2 C15 C16 174.7(2) . .
Ir1 N2 C15 C16 -10.7(3) . .
C13 C14 C15 N2 0.4(4) . .
C13 C14 C15 C16 -176.2(3) . .
C18 N3 C16 C15 -174.6(2) . .
Ir1 N3 C16 C15 -1.5(3) . .
C18 N3 C16 C17 -1.6(4) . .
Ir1 N3 C16 C17 171.5(2) . .
N2 C15 C16 N3 7.5(3) . .
C14 C15 C16 N3 -175.6(3) . .
N2 C15 C16 C17 -165.6(3) . .
C14 C15 C16 C17 11.3(5) . .
C16 N3 C18 C24 95.3(3) . .
Ir1 N3 C18 C24 -77.3(3) . .
C16 N3 C18 C19 -82.1(3) . .
Ir1 N3 C18 C19 105.3(3) . .
C24 C18 C19 C21 2.2(4) . .
N3 C18 C19 C21 179.5(3) . .
C24 C18 C19 C20 -175.4(3) . .
N3 C18 C19 C20 1.9(4) . .
C18 C19 C21 C22 -1.1(5) . .
C20 C19 C21 C22 176.4(3) . .
C19 C21 C22 C23 -0.9(5) . .
C21 C22 C23 C24 1.9(5) . .
C19 C18 C24 C23 -1.2(4) . .
N3 C18 C24 C23 -178.5(3) . .
C19 C18 C24 C25 176.8(3) . .
N3 C18 C24 C25 -0.5(4) . .
C22 C23 C24 C18 -0.9(5) . .
C22 C23 C24 C25 -178.9(3) . .
O2 S1 C30 F2 -55.8(6) . .
O1 S1 C30 F2 -174.8(6) . .
O3 S1 C30 F2 65.1(6) . .
O2 S1 C30 F3 63.8(7) . .
O1 S1 C30 F3 -55.2(7) . .
O3 S1 C30 F3 -175.3(6) . .
O2 S1 C30 F1 -177.9(6) . .
O1 S1 C30 F1 63.1(7) . .
O3 S1 C30 F1 -57.0(7) . .
C44 O4 C41 C42 27(2) . .
O4 C41 C42 C43 -34(2) . .
C41 C42 C43 C44 26.7(18) . .
C41 O4 C44 C43 -8.9(18) . .
C42 C43 C44 O4 -11.4(17) . .
C51 O5 C51 C52 -179.2(19) 2 .
