#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/58/4115834.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_4115834
loop_
_publ_author_name
'Eduardo Sola'
'Francisco Torres'
'M. Victoria Jiménez'
'Jose A. López'
'Silvia E. Ruiz'
'Fernando J. Lahoz'
'Anabel Elduque'
'Luis A. Oro'
_publ_contact_author_address
;
  Dr. Fernando J. Lahoz
  Departamento de Química Inorgánica - I.C.M.A.
  Facultad de Ciencias
  Universidad de Zaragoza - C.S.I.C.
  50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@posta.unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
 Transmission of Trans Effects in Dinuclear Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11925
_journal_page_last               11932
_journal_paper_doi               10.1021/ja016213l
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety
' C34 H57 Ir2 N4 O2 P2 1+, C F3 S O3 1-, 1.25 (C4 H10 O)'
_chemical_formula_sum            'C40 H69.5 F3 Ir2 N4 O6.25 P2 S'
_chemical_formula_weight         1241.90
_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                 91.4000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8839(8)
_cell_length_b                   19.9638(13)
_cell_length_c                   20.7764(13)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.20
_cell_volume                     4927.7(6)
_computing_cell_refinement       'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_molecular_graphics    'XP program, SHELXTL v6.10,Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.10,BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32237
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.560
_exptl_absorpt_correction_T_max  0.4463
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
  within SAINT+ package, v. 6.01.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2458
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.173
_refine_diff_density_max         3.205
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         11613
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                6955
_reflns_number_total             11613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016213l_s2_5.cif
_cod_data_source_block           compound10
_cod_original_formula_sum        'C40 H69.50 F3 Ir2 N4 O6.25 P2 S'
_cod_database_code               4115834
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
Ir1 Ir 0.96160(3) 0.072358(16) 0.210362(16) 0.02912(10) Uani 1 1 d .
Ir2 Ir 0.93735(3) 0.106730(16) 0.328753(16) 0.03081(10) Uani 1 1 d .
P1 P 0.8020(2) 0.07844(11) 0.14481(10) 0.0326(6) Uani 1 1 d .
P2 P 0.9994(2) 0.15452(11) 0.42593(10) 0.0354(6) Uani 1 1 d .
N1 N 0.9735(6) 0.1724(3) 0.2471(3) 0.0291(17) Uani 1 1 d .
H1N H 0.9116 0.1984 0.2348 0.009(13) Uiso 1 1 calc R
N2 N 1.0819(6) 0.0742(4) 0.2884(3) 0.052(2) Uani 1 1 d .
H2N H 1.0967 0.0306 0.3019 0.009(13) Uiso 1 1 calc R
C1 C 1.0758(8) 0.2065(4) 0.2388(4) 0.030(2) Uani 1 1 d .
C2 C 1.0769(8) 0.2702(4) 0.2149(4) 0.034(2) Uani 1 1 d .
H2 H 1.0081 0.2917 0.2034 0.040(10) Uiso 1 1 calc R
C3 C 1.1801(9) 0.3040(4) 0.2074(4) 0.044(3) Uani 1 1 d .
H3 H 1.1787 0.3480 0.1900 0.040(10) Uiso 1 1 calc R
C4 C 1.2777(9) 0.2774(4) 0.2234(4) 0.048(3) Uani 1 1 d .
H4 H 1.3453 0.3020 0.2183 0.040(10) Uiso 1 1 calc R
C5 C 1.3851(9) 0.1806(5) 0.2666(5) 0.054(3) Uani 1 1 d .
H5 H 1.4533 0.2050 0.2626 0.040(10) Uiso 1 1 calc R
C6 C 1.3867(8) 0.1170(5) 0.2896(4) 0.047(3) Uani 1 1 d .
H6 H 1.4563 0.0964 0.3015 0.040(10) Uiso 1 1 calc R
C7 C 1.2847(9) 0.0814(4) 0.2957(4) 0.042(2) Uani 1 1 d .
H7 H 1.2879 0.0369 0.3120 0.040(10) Uiso 1 1 calc R
C8 C 1.1829(8) 0.1075(4) 0.2796(4) 0.033(2) Uani 1 1 d .
C9 C 1.2808(9) 0.2104(5) 0.2488(4) 0.045(3) Uani 1 1 d .
C10 C 1.1786(8) 0.1747(4) 0.2558(4) 0.033(2) Uani 1 1 d .
C11 C 0.7305(8) 0.1592(4) 0.1372(4) 0.038(2) Uani 1 1 d .
H11 H 0.6660 0.1533 0.1059 0.029(9) Uiso 1 1 calc R
C12 C 0.6825(8) 0.1828(4) 0.2005(4) 0.046(3) Uani 1 1 d .
H12A H 0.7443 0.1932 0.2309 0.063(5) Uiso 1 1 calc R
H12B H 0.6355 0.1473 0.2184 0.063(5) Uiso 1 1 calc R
H12C H 0.6368 0.2230 0.1929 0.063(5) Uiso 1 1 calc R
C13 C 0.8102(8) 0.2123(4) 0.1091(4) 0.047(3) Uani 1 1 d .
H13A H 0.7752 0.2566 0.1117 0.063(5) Uiso 1 1 calc R
H13B H 0.8244 0.2016 0.0640 0.063(5) Uiso 1 1 calc R
H13C H 0.8816 0.2124 0.1337 0.063(5) Uiso 1 1 calc R
C14 C 0.8388(8) 0.0580(4) 0.0600(4) 0.039(2) Uani 1 1 d .
H14 H 0.9031 0.0880 0.0495 0.029(9) Uiso 1 1 calc R
C15 C 0.8836(8) -0.0136(4) 0.0547(4) 0.050(3) Uani 1 1 d .
H15A H 0.8273 -0.0451 0.0703 0.063(5) Uiso 1 1 calc R
H15B H 0.9532 -0.0179 0.0807 0.063(5) Uiso 1 1 calc R
H15C H 0.8992 -0.0235 0.0096 0.063(5) Uiso 1 1 calc R
C16 C 0.7473(8) 0.0716(5) 0.0084(4) 0.054(3) Uani 1 1 d .
H16A H 0.7792 0.0664 -0.0344 0.063(5) Uiso 1 1 calc R
H16B H 0.7187 0.1173 0.0132 0.063(5) Uiso 1 1 calc R
H16C H 0.6855 0.0396 0.0132 0.063(5) Uiso 1 1 calc R
C17 C 0.6905(8) 0.0174(4) 0.1645(4) 0.037(2) Uani 1 1 d .
H17 H 0.7136 -0.0265 0.1457 0.029(9) Uiso 1 1 calc R
C18 C 0.6747(8) 0.0058(4) 0.2352(4) 0.044(3) Uani 1 1 d .
H18A H 0.6323 0.0432 0.2532 0.063(5) Uiso 1 1 calc R
H18B H 0.7484 0.0026 0.2572 0.063(5) Uiso 1 1 calc R
H18C H 0.6331 -0.0360 0.2413 0.063(5) Uiso 1 1 calc R
C19 C 0.5744(8) 0.0340(5) 0.1351(5) 0.064(3) Uani 1 1 d .
H19A H 0.5217 -0.0022 0.1448 0.063(5) Uiso 1 1 calc R
H19B H 0.5800 0.0387 0.0883 0.063(5) Uiso 1 1 calc R
H19C H 0.5472 0.0761 0.1534 0.063(5) Uiso 1 1 calc R
C20 C 0.9776(9) 0.2449(4) 0.4324(4) 0.052(3) Uani 1 1 d .
H20 H 1.0036 0.2590 0.4765 0.029(9) Uiso 1 1 calc R
C21 C 1.0425(10) 0.2857(4) 0.3841(4) 0.065(3) Uani 1 1 d .
H21A H 1.0117 0.2774 0.3406 0.063(5) Uiso 1 1 calc R
H21B H 1.1220 0.2727 0.3861 0.063(5) Uiso 1 1 calc R
H21C H 1.0358 0.3335 0.3943 0.063(5) Uiso 1 1 calc R
C22 C 0.8545(9) 0.2660(4) 0.4236(5) 0.066(3) Uani 1 1 d .
H22A H 0.8478 0.3143 0.4310 0.063(5) Uiso 1 1 calc R
H22B H 0.8084 0.2419 0.4545 0.063(5) Uiso 1 1 calc R
H22C H 0.8282 0.2554 0.3797 0.063(5) Uiso 1 1 calc R
C23 C 0.9418(8) 0.1157(4) 0.4997(4) 0.040(2) Uani 1 1 d .
H23 H 0.9718 0.0689 0.5013 0.029(9) Uiso 1 1 calc R
C24 C 0.8154(9) 0.1096(5) 0.5022(4) 0.058(3) Uani 1 1 d .
H24A H 0.7952 0.0833 0.5400 0.063(5) Uiso 1 1 calc R
H24B H 0.7868 0.0872 0.4631 0.063(5) Uiso 1 1 calc R
H24C H 0.7820 0.1544 0.5051 0.063(5) Uiso 1 1 calc R
C25 C 0.9806(9) 0.1492(4) 0.5633(4) 0.059(3) Uani 1 1 d .
H25A H 0.9565 0.1962 0.5632 0.063(5) Uiso 1 1 calc R
H25B H 1.0629 0.1471 0.5674 0.063(5) Uiso 1 1 calc R
H25C H 0.9472 0.1258 0.5996 0.063(5) Uiso 1 1 calc R
C26 C 1.1503(8) 0.1446(5) 0.4358(4) 0.048(3) Uani 1 1 d .
H26 H 1.1812 0.1560 0.3928 0.029(9) Uiso 1 1 calc R
C27 C 1.1839(8) 0.0705(5) 0.4473(4) 0.065(3) Uani 1 1 d .
H27A H 1.2659 0.0661 0.4462 0.063(5) Uiso 1 1 calc R
H27B H 1.1491 0.0424 0.4137 0.063(5) Uiso 1 1 calc R
H27C H 1.1578 0.0561 0.4895 0.063(5) Uiso 1 1 calc R
C28 C 1.2135(9) 0.1911(5) 0.4839(4) 0.073(4) Uani 1 1 d .
H28A H 1.2275 0.1672 0.5245 0.063(5) Uiso 1 1 calc R
H28B H 1.1677 0.2309 0.4918 0.063(5) Uiso 1 1 calc R
H28C H 1.2854 0.2047 0.4658 0.063(5) Uiso 1 1 calc R
C29 C 0.9419(8) -0.0173(4) 0.2086(4) 0.036(2) Uani 1 1 d .
C31 C 0.7934(9) 0.1254(4) 0.3440(4) 0.040(3) Uani 1 1 d .
C32 C 0.9169(7) 0.0117(3) 0.3716(4) 0.040(3) Uani 1 1 d .
H32A H 0.933(5) 0.0143(7) 0.4119(19) 0.063(5) Uiso 1 1 calc R
H32B H 0.961(4) -0.0164(15) 0.354(2) 0.063(5) Uiso 1 1 calc R
H32C H 0.849(3) -0.0012(14) 0.366(2) 0.063(5) Uiso 1 1 calc R
O1 O 0.9255(5) -0.0751(3) 0.2093(3) 0.0510(18) Uani 1 1 d .
O3 O 0.6952(6) 0.1353(3) 0.3532(3) 0.055(2) Uani 1 1 d .
C33 C 1.1168(8) 0.1423(4) 0.1004(4) 0.038(2) Uani 1 1 d .
H33 H 1.0686 0.1793 0.0918 0.028(11) Uiso 1 1 calc R
C34 C 1.2621(8) 0.0786(5) 0.1018(4) 0.043(2) Uani 1 1 d .
H34 H 1.3354 0.0611 0.0958 0.028(11) Uiso 1 1 calc R
C35 C 1.2241(9) 0.1361(5) 0.0795(4) 0.047(3) Uani 1 1 d .
H35 H 1.2636 0.1671 0.0538 0.028(11) Uiso 1 1 calc R
N3 N 1.0896(6) 0.0884(3) 0.1349(3) 0.0314(18) Uani 1 1 d .
N4 N 1.1799(6) 0.0486(3) 0.1348(3) 0.0369(19) Uani 1 1 d .
H4N H 1.1849 0.0090 0.1533 0.028(11) Uiso 1 1 calc R
C36 C 0.3529(12) 0.8814(6) 0.2494(7) 0.079(4) Uani 1 1 d .
S1 S 0.2052(2) 0.88524(12) 0.24118(13) 0.0448(7) Uani 1 1 d .
F1 F 0.4020(7) 0.8411(4) 0.2093(5) 0.135(4) Uani 1 1 d .
F2 F 0.3870(6) 0.8584(4) 0.3072(4) 0.115(3) Uani 1 1 d .
F3 F 0.4030(6) 0.9405(3) 0.2428(4) 0.117(3) Uani 1 1 d .
O4 O 0.1725(5) 0.8160(3) 0.2422(3) 0.0513(18) Uani 1 1 d .
O5 O 0.1908(6) 0.9178(3) 0.1800(3) 0.068(2) Uani 1 1 d .
O6 O 0.1718(6) 0.9248(3) 0.2941(3) 0.065(2) Uani 1 1 d .
O7B O 0.469(3) 0.3081(18) 0.4897(8) 0.179(13) Uiso 0.60(5) 1 d PD
C37B C 0.3731(18) 0.3412(13) 0.3890(10) 0.064(8) Uiso 0.60(5) 1 d PD
C38 C 0.4649(13) 0.3036(7) 0.4199(6) 0.135(6) Uiso 1 1 d D
C39B C 0.522(3) 0.247(2) 0.5128(11) 0.100(18) Uiso 0.60(5) 1 d PD
O7 O 0.4463(16) 0.2886(10) 0.4865(6) 0.031(9) Uiso 0.40(5) 1 d PD
C37 C 0.401(3) 0.3639(17) 0.4060(18) 0.067(12) Uiso 0.40(5) 1 d PD
C39 C 0.518(6) 0.236(4) 0.5114(17) 0.17(5) Uiso 0.40(5) 1 d PD
C40 C 0.4853(14) 0.2319(7) 0.5798(7) 0.147(6) Uiso 1 1 d D
O8 O 0.5000 1.0000 0.5000 0.062(6) Uiso 0.50 2 d SPD
C42 C 0.5764(16) 0.9650(9) 0.3993(8) 0.049(5) Uiso 0.50 1 d PD
C41 C 0.517(2) 0.9768(12) 0.4463(8) 0.102(9) Uiso 0.50 1 d PD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
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
C29 Ir1 N2 96.7(3) .
C29 Ir1 N1 159.9(3) .
N2 Ir1 N1 71.1(3) .
C29 Ir1 N3 102.6(3) .
N2 Ir1 N3 94.4(3) .
N1 Ir1 N3 94.4(2) .
C29 Ir1 P1 86.3(3) .
N2 Ir1 P1 166.2(2) .
N1 Ir1 P1 101.96(19) .
N3 Ir1 P1 98.17(19) .
C29 Ir1 Ir2 105.4(3) .
N2 Ir1 Ir2 50.1(2) .
N1 Ir1 Ir2 54.49(16) .
N3 Ir1 Ir2 136.54(17) .
P1 Ir1 Ir2 116.05(6) .
C31 Ir2 N2 163.9(3) .
C31 Ir2 C32 89.6(3) .
N2 Ir2 C32 89.7(3) .
C31 Ir2 N1 102.6(3) .
N2 Ir2 N1 71.9(2) .
C32 Ir2 N1 152.8(3) .
C31 Ir2 P2 92.6(3) .
N2 Ir2 P2 103.5(2) .
C32 Ir2 P2 92.3(2) .
N1 Ir2 P2 111.11(17) .
C31 Ir2 Ir1 110.8(3) .
N2 Ir2 Ir1 53.63(18) .
C32 Ir2 Ir1 100.4(2) .
N1 Ir2 Ir1 52.62(15) .
P2 Ir2 Ir1 153.32(7) .
C11 P1 C17 105.4(4) .
C11 P1 C14 103.3(4) .
C17 P1 C14 104.4(4) .
C11 P1 Ir1 118.0(3) .
C17 P1 Ir1 114.6(3) .
C14 P1 Ir1 109.6(3) .
C26 P2 C20 104.0(5) .
C26 P2 C23 104.1(4) .
C20 P2 C23 107.2(4) .
C26 P2 Ir2 110.1(3) .
C20 P2 Ir2 115.1(3) .
C23 P2 Ir2 115.2(3) .
C1 N1 Ir1 117.2(5) .
C1 N1 Ir2 124.7(5) .
Ir1 N1 Ir2 72.90(19) .
C1 N1 H1N 112.1 .
Ir1 N1 H1N 112.1 .
Ir2 N1 H1N 112.1 .
C8 N2 Ir2 130.1(6) .
C8 N2 Ir1 118.2(5) .
Ir2 N2 Ir1 76.2(2) .
C8 N2 H2N 109.3 .
Ir2 N2 H2N 109.3 .
Ir1 N2 H2N 109.3 .
C2 C1 N1 120.7(9) .
C2 C1 C10 119.6(9) .
N1 C1 C10 119.7(7) .
C1 C2 C3 120.1(9) .
C1 C2 H2 119.9 .
C3 C2 H2 119.9 .
C4 C3 C2 122.9(9) .
C4 C3 H3 118.6 .
C2 C3 H3 118.6 .
C3 C4 C9 119.0(10) .
C3 C4 H4 120.5 .
C9 C4 H4 120.5 .
C6 C5 C9 119.3(10) .
C6 C5 H5 120.4 .
C9 C5 H5 120.3 .
C5 C6 C7 119.8(9) .
C5 C6 H6 120.1 .
C7 C6 H6 120.1 .
C8 C7 C6 123.3(9) .
C8 C7 H7 118.4 .
C6 C7 H7 118.4 .
C7 C8 N2 123.7(9) .
C7 C8 C10 118.1(9) .
N2 C8 C10 118.1(8) .
C5 C9 C10 120.6(9) .
C5 C9 C4 120.0(10) .
C10 C9 C4 119.4(9) .
C1 C10 C9 119.0(8) .
C1 C10 C8 122.1(8) .
C9 C10 C8 118.9(9) .
C12 C11 C13 111.1(7) .
C12 C11 P1 112.5(6) .
C13 C11 P1 110.5(6) .
C12 C11 H11 107.5 .
C13 C11 H11 107.5 .
P1 C11 H11 107.5 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C15 C14 C16 110.8(7) .
C15 C14 P1 111.2(6) .
C16 C14 P1 116.3(7) .
C15 C14 H14 105.9 .
C16 C14 H14 105.9 .
P1 C14 H14 105.9 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C19 106.8(8) .
C18 C17 P1 115.1(6) .
C19 C17 P1 114.4(6) .
C18 C17 H17 106.7 .
C19 C17 H17 106.7 .
P1 C17 H17 106.7 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 C22 105.8(8) .
C21 C20 P2 114.0(6) .
C22 C20 P2 113.6(7) .
C21 C20 H20 107.7 .
C22 C20 H20 107.7 .
P2 C20 H20 107.7 .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C20 C22 H22A 109.5 .
C20 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C24 C23 C25 106.4(7) .
C24 C23 P2 116.6(6) .
C25 C23 P2 114.6(6) .
C24 C23 H23 106.2 .
C25 C23 H23 106.2 .
P2 C23 H23 106.2 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C28 C26 C27 110.8(8) .
C28 C26 P2 118.1(7) .
C27 C26 P2 111.9(7) .
C28 C26 H26 104.9 .
C27 C26 H26 104.9 .
P2 C26 H26 104.9 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
O1 C29 Ir1 177.1(8) .
O3 C31 Ir2 177.2(8) .
Ir2 C32 H32A 109.5 .
Ir2 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
Ir2 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
N3 C33 C35 109.8(9) .
N3 C33 H33 125.1 .
C35 C33 H33 125.1 .
N4 C34 C35 108.8(9) .
N4 C34 H34 125.6 .
C35 C34 H34 125.6 .
C34 C35 C33 106.4(9) .
C34 C35 H35 126.8 .
C33 C35 H35 126.8 .
N4 N3 C33 105.8(7) .
N4 N3 Ir1 118.5(5) .
C33 N3 Ir1 132.0(6) .
C34 N4 N3 109.2(7) .
C34 N4 H4N 125.4 .
N3 N4 H4N 125.4 .
F1 C36 F3 105.9(11) .
F1 C36 F2 103.3(11) .
F3 C36 F2 105.7(11) .
F1 C36 S1 115.1(10) .
F3 C36 S1 113.5(9) .
F2 C36 S1 112.3(9) .
O6 S1 O5 114.0(4) .
O6 S1 O4 116.3(4) .
O5 S1 O4 115.0(4) .
O6 S1 C36 104.2(6) .
O5 S1 C36 101.7(5) .
O4 S1 C36 103.1(5) .
C39B O7B C38 106.3(18) .
C39B O7B C39 6(6) .
C38 O7B C39 103(3) .
C37 C37B C38 76(2) .
O7 C38 C37 105.8(16) .
O7 C38 O7B 18.9(16) .
C37 C38 O7B 98.6(18) .
O7 C38 C37B 113.5(14) .
C37 C38 C37B 26.2(16) .
O7B C38 C37B 114.2(17) .
O7 C39B O7B 19.1(17) .
O7 C39B C40 107.3(19) .
O7B C39B C40 110.0(19) .
C39B O7 C38 114.0(15) .
C39B O7 C39 9(6) .
C38 O7 C39 113.3(14) .
C37B C37 C38 78(2) .
O7 C39 C40 102.6(18) .
O7 C39 O7B 16.6(16) .
C40 C39 O7B 102(2) .
C39 C40 C39B 9(5) .
C41 O8 C41 180.0(7) 3_676
O8 C41 C42 154(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C29 1.805(9) .
Ir1 N2 2.136(6) .
Ir1 N1 2.142(6) .
Ir1 N3 2.233(6) .
Ir1 P1 2.311(2) .
Ir1 Ir2 2.5766(5) .
Ir2 C31 1.786(11) .
Ir2 N2 2.035(8) .
Ir2 C32 2.113(7) .
Ir2 N1 2.194(6) .
Ir2 P2 2.336(2) .
P1 C11 1.826(8) .
P1 C17 1.852(8) .
P1 C14 1.870(8) .
P2 C26 1.812(10) .
P2 C20 1.828(8) .
P2 C23 1.863(8) .
N1 C1 1.408(10) .
N1 H1N 0.9300 .
N2 C8 1.388(10) .
N2 H2N 0.9300 .
C1 C2 1.364(10) .
C1 C10 1.413(11) .
C2 C3 1.413(11) .
C2 H2 0.9500 .
C3 C4 1.312(12) .
C3 H3 0.9500 .
C4 C9 1.438(11) .
C4 H4 0.9500 .
C5 C6 1.357(11) .
C5 C9 1.417(13) .
C5 H5 0.9500 .
C6 C7 1.414(12) .
C6 H6 0.9500 .
C7 C8 1.352(11) .
C7 H7 0.9500 .
C8 C10 1.431(11) .
C9 C10 1.418(12) .
C11 C12 1.520(10) .
C11 C13 1.547(10) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.530(10) .
C14 C16 1.533(11) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.504(10) .
C17 C19 1.532(12) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.519(11) .
C20 C22 1.530(13) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.510(12) .
C23 C25 1.541(11) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.546(11) .
C26 C27 1.549(11) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 O1 1.170(9) .
C31 O3 1.204(11) .
C32 H32A 0.8542 .
C32 H32B 0.8542 .
C32 H32C 0.8542 .
C33 N3 1.337(9) .
C33 C35 1.363(12) .
C33 H33 0.9500 .
C34 N4 1.347(10) .
C34 C35 1.313(11) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N3 N4 1.334(8) .
N4 H4N 0.8800 .
C36 F1 1.308(13) .
C36 F3 1.329(11) .
C36 F2 1.339(13) .
C36 S1 1.762(14) .
S1 O6 1.418(6) .
S1 O5 1.434(6) .
S1 O4 1.436(6) .
O7B C39B 1.447(17) .
O7B C38 1.454(16) .
O7B C39 1.61(5) .
C37B C37 0.66(4) .
C37B C38 1.460(15) .
C38 O7 1.439(15) .
C38 C37 1.449(17) .
C39B O7 1.33(3) .
C39B C40 1.501(16) .
O7 C39 1.439(19) .
C39 C40 1.483(19) .
O8 C41 1.230(15) .
O8 C41 1.230(15) 3_676
C42 C41 1.238(15) .
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
C29 Ir1 Ir2 C31 -89.5(4) .
N2 Ir1 Ir2 C31 -175.3(4) .
N1 Ir1 Ir2 C31 90.2(4) .
N3 Ir1 Ir2 C31 142.2(4) .
P1 Ir1 Ir2 C31 4.0(3) .
C29 Ir1 Ir2 N2 85.9(4) .
N1 Ir1 Ir2 N2 -94.4(3) .
N3 Ir1 Ir2 N2 -42.4(3) .
P1 Ir1 Ir2 N2 179.3(2) .
C29 Ir1 Ir2 C32 4.0(4) .
N2 Ir1 Ir2 C32 -81.8(3) .
N1 Ir1 Ir2 C32 -176.3(3) .
N3 Ir1 Ir2 C32 -124.3(3) .
P1 Ir1 Ir2 C32 97.5(2) .
C29 Ir1 Ir2 N1 -179.7(4) .
N2 Ir1 Ir2 N1 94.4(3) .
N3 Ir1 Ir2 N1 52.0(3) .
P1 Ir1 Ir2 N1 -86.2(2) .
C29 Ir1 Ir2 P2 121.0(3) .
N2 Ir1 Ir2 P2 35.2(3) .
N1 Ir1 Ir2 P2 -59.3(3) .
N3 Ir1 Ir2 P2 -7.3(3) .
P1 Ir1 Ir2 P2 -145.52(14) .
C29 Ir1 P1 C11 163.2(4) .
N2 Ir1 P1 C11 60.0(8) .
N1 Ir1 P1 C11 1.7(4) .
N3 Ir1 P1 C11 -94.6(4) .
Ir2 Ir1 P1 C11 57.9(3) .
C29 Ir1 P1 C17 38.1(4) .
N2 Ir1 P1 C17 -65.1(8) .
N1 Ir1 P1 C17 -123.4(4) .
N3 Ir1 P1 C17 140.3(4) .
Ir2 Ir1 P1 C17 -67.3(3) .
C29 Ir1 P1 C14 -78.9(4) .
N2 Ir1 P1 C14 177.8(8) .
N1 Ir1 P1 C14 119.6(3) .
N3 Ir1 P1 C14 23.3(3) .
Ir2 Ir1 P1 C14 175.7(3) .
C31 Ir2 P2 C26 177.5(4) .
N2 Ir2 P2 C26 -2.4(4) .
C32 Ir2 P2 C26 87.8(4) .
N1 Ir2 P2 C26 -77.9(4) .
Ir1 Ir2 P2 C26 -30.9(4) .
C31 Ir2 P2 C20 -65.4(5) .
N2 Ir2 P2 C20 114.7(4) .
C32 Ir2 P2 C20 -155.1(4) .
N1 Ir2 P2 C20 39.2(4) .
Ir1 Ir2 P2 C20 86.2(4) .
C31 Ir2 P2 C23 60.1(4) .
N2 Ir2 P2 C23 -119.8(4) .
C32 Ir2 P2 C23 -29.5(4) .
N1 Ir2 P2 C23 164.7(4) .
Ir1 Ir2 P2 C23 -148.2(3) .
C29 Ir1 N1 C1 121.6(10) .
N2 Ir1 N1 C1 66.8(6) .
N3 Ir1 N1 C1 -26.3(6) .
P1 Ir1 N1 C1 -125.6(5) .
Ir2 Ir1 N1 C1 120.8(6) .
C29 Ir1 N1 Ir2 0.8(11) .
N2 Ir1 N1 Ir2 -54.0(2) .
N3 Ir1 N1 Ir2 -147.1(2) .
P1 Ir1 N1 Ir2 113.60(13) .
C31 Ir2 N1 C1 141.7(6) .
N2 Ir2 N1 C1 -54.0(6) .
C32 Ir2 N1 C1 -103.6(8) .
P2 Ir2 N1 C1 43.9(6) .
Ir1 Ir2 N1 C1 -111.6(6) .
C31 Ir2 N1 Ir1 -106.6(3) .
N2 Ir2 N1 Ir1 57.6(2) .
C32 Ir2 N1 Ir1 8.0(7) .
P2 Ir2 N1 Ir1 155.56(11) .
C31 Ir2 N2 C8 131.4(12) .
C32 Ir2 N2 C8 -141.4(7) .
N1 Ir2 N2 C8 59.0(6) .
P2 Ir2 N2 C8 -49.1(7) .
Ir1 Ir2 N2 C8 115.5(7) .
C31 Ir2 N2 Ir1 15.9(12) .
C32 Ir2 N2 Ir1 103.2(3) .
N1 Ir2 N2 Ir1 -56.5(2) .
P2 Ir2 N2 Ir1 -164.58(11) .
C29 Ir1 N2 C8 127.1(7) .
N1 Ir1 N2 C8 -69.3(7) .
N3 Ir1 N2 C8 23.9(7) .
P1 Ir1 N2 C8 -130.9(7) .
Ir2 Ir1 N2 C8 -128.4(7) .
C29 Ir1 N2 Ir2 -104.5(3) .
N1 Ir1 N2 Ir2 59.1(2) .
N3 Ir1 N2 Ir2 152.3(2) .
P1 Ir1 N2 Ir2 -2.5(9) .
Ir1 N1 C1 C2 131.5(7) .
Ir2 N1 C1 C2 -141.2(6) .
Ir1 N1 C1 C10 -49.0(9) .
Ir2 N1 C1 C10 38.4(10) .
N1 C1 C2 C3 179.4(7) .
C10 C1 C2 C3 -0.1(12) .
C1 C2 C3 C4 -1.1(14) .
C2 C3 C4 C9 1.0(14) .
C9 C5 C6 C7 -0.3(14) .
C5 C6 C7 C8 0.2(14) .
C6 C7 C8 N2 -176.6(8) .
C6 C7 C8 C10 -0.7(13) .
Ir2 N2 C8 C7 131.6(7) .
Ir1 N2 C8 C7 -132.7(7) .
Ir2 N2 C8 C10 -44.3(10) .
Ir1 N2 C8 C10 51.4(10) .
C6 C5 C9 C10 1.1(14) .
C6 C5 C9 C4 -179.0(8) .
C3 C4 C9 C5 -179.8(9) .
C3 C4 C9 C10 0.2(13) .
C2 C1 C10 C9 1.3(12) .
N1 C1 C10 C9 -178.3(7) .
C2 C1 C10 C8 -178.4(7) .
N1 C1 C10 C8 2.0(12) .
C5 C9 C10 C1 178.6(8) .
C4 C9 C10 C1 -1.3(12) .
C5 C9 C10 C8 -1.7(13) .
C4 C9 C10 C8 178.4(7) .
C7 C8 C10 C1 -178.9(8) .
N2 C8 C10 C1 -2.7(12) .
C7 C8 C10 C9 1.5(12) .
N2 C8 C10 C9 177.6(7) .
C17 P1 C11 C12 65.2(7) .
C14 P1 C11 C12 174.5(6) .
Ir1 P1 C11 C12 -64.4(7) .
C17 P1 C11 C13 -170.0(6) .
C14 P1 C11 C13 -60.6(7) .
Ir1 P1 C11 C13 60.5(6) .
C11 P1 C14 C15 -171.2(7) .
C17 P1 C14 C15 -61.1(7) .
Ir1 P1 C14 C15 62.2(7) .
C11 P1 C14 C16 -43.0(7) .
C17 P1 C14 C16 67.0(7) .
Ir1 P1 C14 C16 -169.7(6) .
C11 P1 C17 C18 -92.5(7) .
C14 P1 C17 C18 159.0(7) .
Ir1 P1 C17 C18 39.0(7) .
C11 P1 C17 C19 31.7(8) .
C14 P1 C17 C19 -76.8(7) .
Ir1 P1 C17 C19 163.2(6) .
C26 P2 C20 C21 57.0(9) .
C23 P2 C20 C21 166.9(8) .
Ir2 P2 C20 C21 -63.5(9) .
C26 P2 C20 C22 178.4(7) .
C23 P2 C20 C22 -71.7(8) .
Ir2 P2 C20 C22 57.9(7) .
C26 P2 C23 C24 -173.6(7) .
C20 P2 C23 C24 76.6(8) .
Ir2 P2 C23 C24 -53.0(7) .
C26 P2 C23 C25 61.2(8) .
C20 P2 C23 C25 -48.6(8) .
Ir2 P2 C23 C25 -178.1(6) .
C20 P2 C26 C28 36.6(8) .
C23 P2 C26 C28 -75.5(8) .
Ir2 P2 C26 C28 160.4(6) .
C20 P2 C26 C27 166.9(6) .
C23 P2 C26 C27 54.8(7) .
Ir2 P2 C26 C27 -69.2(6) .
N2 Ir1 C29 O1 88(17) .
N1 Ir1 C29 O1 37(18) .
N3 Ir1 C29 O1 -176(100) .
P1 Ir1 C29 O1 -79(17) .
Ir2 Ir1 C29 O1 37(17) .
N2 Ir2 C31 O3 40(17) .
C32 Ir2 C31 O3 -47(16) .
N1 Ir2 C31 O3 109(16) .
P2 Ir2 C31 O3 -139(16) .
Ir1 Ir2 C31 O3 54(16) .
N4 C34 C35 C33 1.4(10) .
N3 C33 C35 C34 -0.6(11) .
C35 C33 N3 N4 -0.5(9) .
C35 C33 N3 Ir1 156.9(6) .
C29 Ir1 N3 N4 -46.6(6) .
N2 Ir1 N3 N4 51.3(6) .
N1 Ir1 N3 N4 122.6(6) .
P1 Ir1 N3 N4 -134.6(5) .
Ir2 Ir1 N3 N4 82.6(6) .
C29 Ir1 N3 C33 158.4(8) .
N2 Ir1 N3 C33 -103.7(8) .
N1 Ir1 N3 C33 -32.4(8) .
P1 Ir1 N3 C33 70.4(8) .
Ir2 Ir1 N3 C33 -72.4(9) .
C35 C34 N4 N3 -1.8(10) .
C33 N3 N4 C34 1.4(9) .
Ir1 N3 N4 C34 -159.6(5) .
F1 C36 S1 O6 172.9(9) .
F3 C36 S1 O6 -64.9(11) .
F2 C36 S1 O6 55.1(10) .
F1 C36 S1 O5 -68.4(10) .
F3 C36 S1 O5 53.8(11) .
F2 C36 S1 O5 173.8(8) .
F1 C36 S1 O4 51.0(11) .
F3 C36 S1 O4 173.3(9) .
F2 C36 S1 O4 -66.8(10) .
C39B O7B C38 O7 61(4) .
C39 O7B C38 O7 56(5) .
C39B O7B C38 C37 175(4) .
C39 O7B C38 C37 170(4) .
C39B O7B C38 C37B 153(3) .
C39 O7B C38 C37B 148(4) .
C37 C37B C38 O7 78(4) .
C37 C37B C38 O7B 57(4) .
C38 O7B C39B O7 -69(3) .
C39 O7B C39B O7 -11(14) .
C38 O7B C39B C40 -155(3) .
C39 O7B C39B C40 -96(15) .
O7B C39B O7 C38 84(3) .
C40 C39B O7 C38 -175(3) .
O7B C39B O7 C39 171(10) .
C40 C39B O7 C39 -88(11) .
C37 C38 O7 C39B -161(4) .
O7B C38 O7 C39B -92(5) .
C37B C38 O7 C39B 172(3) .
C37 C38 O7 C39 -171(5) .
O7B C38 O7 C39 -101(7) .
C37B C38 O7 C39 163(5) .
O7 C38 C37 C37B -111(4) .
O7B C38 C37 C37B -129(4) .
C39B O7 C39 C40 82(8) .
C38 O7 C39 C40 178(4) .
C39B O7 C39 O7B -9(10) .
C38 O7 C39 O7B 87(4) .
C39B O7B C39 O7 168(15) .
C38 O7B C39 O7 -69(3) .
C39B O7B C39 C40 75(11) .
C38 O7B C39 C40 -162(5) .
O7 C39 C40 C39B -57(18) .
O7B C39 C40 C39B -40(18) .
O7 C39B C40 C39 112(25) .
O7B C39B C40 C39 132(26) .
C41 O8 C41 C42 163(100) 3_676
