#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:26:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178899 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112805.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_4112805
loop_
_publ_author_name
'Christine Schaffner-Hamann'
'Alexander von Zelewsky'
'Andrea Barbieri'
'Francesco Barigelletti'
'Gilles Muller'
'James P. Riehl'
'Antonia Neels'
_publ_section_title
;
 Diastereoselective Formation of Chiral Tris-Cyclometalated Iridium (III)
 Complexes: Characterization and Photophysical Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9339
_journal_page_last               9348
_journal_paper_doi               10.1021/ja048655d
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration lamda
_chemical_formula_sum            'C309 H354 Ir4 N12 O27'
_chemical_formula_weight         5436.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   38.6193(10)
_cell_length_b                   15.8553(4)
_cell_length_c                   11.3176(4)
_cell_measurement_reflns_used    67476
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.28
_cell_volume                     6930.0(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            68522
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       rod
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         12226
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0449
_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)+(0.0781P)²+7.0419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                11453
_reflns_number_total             12226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048655dsi20040525_104126.cif
_cod_data_source_block           e:fac-lamda-IrL
_cod_database_code               4112805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.110324(6) 1.169261(16) 0.26960(2) 0.05279(9) Uani 1 1 d . . .
O1 O 0.2796(2) 0.8709(6) 0.3610(6) 0.121(3) Uani 1 1 d . . .
O2 O 0.24583(16) 0.7684(4) 0.5435(5) 0.0828(16) Uani 1 1 d . . .
O3 O 0.1056(2) 0.9396(5) 0.8777(6) 0.1029(10) Uani 1 1 d D . .
O4 O 0.1115(2) 0.7670(5) 0.7883(7) 0.125(3) Uani 1 1 d . . .
O5 O 0.0537(3) 0.6299(8) 0.1988(14) 0.0886(15) Uani 0.50 1 d PD A 1
O5A O 0.0665(3) 0.6550(8) 0.2178(12) 0.0886(15) Uani 0.50 1 d PD A 2
O6 O 0.1086(3) 0.5772(7) 0.3940(12) 0.0886(15) Uani 0.50 1 d PD A 1
O6A O 0.1205(3) 0.5999(7) 0.3193(12) 0.0886(15) Uani 0.50 1 d PD A 2
N1 N 0.14624(14) 1.0809(3) 0.1961(4) 0.0502(12) Uani 1 1 d . . .
N2 N 0.13274(13) 1.1548(4) 0.4407(4) 0.0563(13) Uani 1 1 d . . .
N3 N 0.07482(13) 1.0696(4) 0.2984(4) 0.0511(12) Uani 1 1 d . . .
C1 C 0.14702(18) 1.2487(4) 0.2105(7) 0.0613(17) Uani 1 1 d . . .
C2 C 0.1479(2) 1.3379(5) 0.2122(8) 0.075(2) Uani 1 1 d . . .
H2A H 0.1293 1.3675 0.2483 0.090 Uiso 1 1 calc R . .
C3 C 0.1743(3) 1.3829(5) 0.1644(9) 0.085(3) Uani 1 1 d . . .
H3A H 0.1737 1.4428 0.1671 0.102 Uiso 1 1 calc R . .
C4 C 0.2021(2) 1.3427(5) 0.1118(8) 0.079(2) Uani 1 1 d . . .
H4A H 0.2203 1.3750 0.0780 0.095 Uiso 1 1 calc R . .
C5 C 0.2034(2) 1.2559(5) 0.1082(7) 0.0673(19) Uani 1 1 d . . .
H5A H 0.2225 1.2285 0.0719 0.081 Uiso 1 1 calc R . .
C6 C 0.17664(17) 1.2082(5) 0.1581(6) 0.0584(16) Uani 1 1 d . . .
C7 C 0.17678(17) 1.1166(4) 0.1612(5) 0.0515(14) Uani 1 1 d . . .
C8 C 0.20533(17) 1.0660(4) 0.1427(6) 0.0556(15) Uani 1 1 d . . .
H8A H 0.2265 1.0914 0.1183 0.067 Uiso 1 1 calc R . .
C9 C 0.20415(18) 0.9800(5) 0.1584(6) 0.0589(16) Uani 1 1 d . . .
C10 C 0.2348(2) 0.9219(6) 0.1400(10) 0.087(3) Uani 1 1 d . . .
H10A H 0.2372 0.9172 0.0523 0.104 Uiso 1 1 calc R . .
C11 C 0.2249(2) 0.8328(6) 0.1811(7) 0.0762(19) Uani 1 1 d . . .
H11A H 0.2443 0.7911 0.1808 0.091 Uiso 1 1 calc R . .
C12 C 0.20271(18) 0.8334(6) 0.2956(6) 0.0675(17) Uani 1 1 d . . .
H12A H 0.2082 0.8798 0.3510 0.081 Uiso 1 1 calc R . .
H12B H 0.2015 0.7784 0.3368 0.081 Uiso 1 1 calc R . .
C13 C 0.17143(17) 0.8516(4) 0.2112(6) 0.0586(16) Uani 1 1 d . . .
H13A H 0.1486 0.8272 0.2350 0.070 Uiso 1 1 calc R . .
C14 C 0.17228(17) 0.9454(4) 0.1895(6) 0.0523(14) Uani 1 1 d . . .
C15 C 0.14436(15) 0.9970(4) 0.2053(5) 0.0494(13) Uani 1 1 d . . .
H15A H 0.1226 0.9722 0.2237 0.059 Uiso 1 1 calc R . .
C16 C 0.1917(2) 0.8033(5) 0.1168(7) 0.071(2) Uani 1 1 d . . .
C17 C 0.1866(3) 0.8270(6) -0.0133(7) 0.100(3) Uani 1 1 d . . .
H17A H 0.1696 0.8727 -0.0193 0.150 Uiso 1 1 calc RD . .
H17B H 0.1782 0.7777 -0.0571 0.150 Uiso 1 1 calc R . .
H17C H 0.2087 0.8457 -0.0467 0.150 Uiso 1 1 calc R . .
C18 C 0.1870(3) 0.7071(6) 0.1261(10) 0.090(3) Uani 1 1 d . . .
H18A H 0.1630 0.6923 0.1060 0.135 Uiso 1 1 calc R . .
H18B H 0.1920 0.6888 0.2070 0.135 Uiso 1 1 calc R . .
H18C H 0.2028 0.6790 0.0712 0.135 Uiso 1 1 calc R . .
C19 C 0.2692(3) 0.9519(9) 0.1820(14) 0.121(4) Uani 1 1 d . . .
H19A H 0.2872 0.9118 0.1552 0.145 Uiso 1 1 calc R . .
H19B H 0.2742 1.0073 0.1454 0.145 Uiso 1 1 calc R . .
C20 C 0.2712(3) 0.9599(7) 0.3044(12) 0.107(4) Uani 1 1 d . . .
H20A H 0.2489 0.9813 0.3357 0.129 Uiso 1 1 calc R . .
H20B H 0.2896 1.0008 0.3255 0.129 Uiso 1 1 calc R . .
C21 C 0.2841(3) 0.8743(8) 0.4865(9) 0.098(3) Uani 1 1 d . . .
H21A H 0.2665 0.9129 0.5200 0.117 Uiso 1 1 calc R . .
H21B H 0.3072 0.8984 0.5041 0.117 Uiso 1 1 calc R . .
C22 C 0.2811(3) 0.7930(7) 0.5442(9) 0.093(3) Uani 1 1 d . . .
H22A H 0.2953 0.7506 0.5018 0.111 Uiso 1 1 calc R . .
H22B H 0.2896 0.7969 0.6265 0.111 Uiso 1 1 calc R . .
C23 C 0.2406(3) 0.6936(7) 0.6071(10) 0.100(3) Uani 1 1 d . . .
H23A H 0.2482 0.7013 0.6899 0.120 Uiso 1 1 calc R . .
H23B H 0.2545 0.6476 0.5718 0.120 Uiso 1 1 calc R . .
C24 C 0.2024(3) 0.6707(7) 0.6037(7) 0.091(3) Uani 1 1 d . . .
C25 C 0.1890(3) 0.6281(7) 0.5074(8) 0.097(3) Uani 1 1 d . . .
H25A H 0.2036 0.6167 0.4418 0.117 Uiso 1 1 calc R . .
C26 C 0.1543(3) 0.6011(7) 0.5038(10) 0.097(3) Uani 1 1 d . A .
C27 C 0.1331(3) 0.6175(7) 0.5966(10) 0.099(3) Uani 1 1 d . . .
H27A H 0.1096 0.5994 0.5942 0.118 Uiso 1 1 calc R . .
C28 C 0.1452(4) 0.6606(8) 0.6952(10) 0.110(3) Uani 1 1 d . . .
C29 C 0.1799(4) 0.6877(6) 0.6942(9) 0.110(4) Uani 1 1 d . . .
H29A H 0.1881 0.7194 0.7596 0.132 Uiso 1 1 calc R . .
C30 C 0.0830(3) 1.2560(7) 0.3620(10) 0.0993(14) Uani 1 1 d . . .
C31 C 0.0584(2) 1.3126(7) 0.3198(10) 0.0993(14) Uani 1 1 d . . .
H31A H 0.0520 1.3100 0.2388 0.119 Uiso 1 1 calc R . .
C32 C 0.0428(3) 1.3732(7) 0.3913(9) 0.0993(14) Uani 1 1 d . . .
H32A H 0.0271 1.4130 0.3583 0.119 Uiso 1 1 calc R . .
C33 C 0.0501(3) 1.3745(7) 0.5083(9) 0.0993(14) Uani 1 1 d . . .
H33A H 0.0394 1.4150 0.5582 0.119 Uiso 1 1 calc R . .
C34 C 0.0735(2) 1.3160(7) 0.5556(9) 0.0993(14) Uani 1 1 d . . .
H34A H 0.0784 1.3161 0.6379 0.119 Uiso 1 1 calc R . .
C35 C 0.0896(3) 1.2577(7) 0.4816(10) 0.0993(14) Uani 1 1 d . . .
C36 C 0.1151(2) 1.1976(6) 0.5247(7) 0.081(2) Uani 1 1 d . . .
C37 C 0.1207(2) 1.1761(7) 0.6446(7) 0.091(3) Uani 1 1 d . . .
H37A H 0.1069 1.2015 0.7042 0.109 Uiso 1 1 calc R . .
C38 C 0.1466(3) 1.1175(8) 0.6768(9) 0.1029(10) Uani 1 1 d . . .
C39 C 0.1539(3) 1.0936(7) 0.8026(9) 0.1029(10) Uani 1 1 d D . .
H39A H 0.1651 1.1444 0.8379 0.123 Uiso 1 1 calc R . .
C40 C 0.1823(3) 1.0251(7) 0.8034(9) 0.1029(10) Uani 1 1 d . . .
H40A H 0.1880 1.0020 0.8833 0.123 Uiso 1 1 calc R . .
C41 C 0.1741(3) 0.9584(5) 0.7097(7) 0.085(3) Uani 1 1 d . . .
H41A H 0.1491 0.9513 0.6930 0.101 Uiso 1 1 calc R . .
H41B H 0.1856 0.9033 0.7227 0.101 Uiso 1 1 calc R . .
C42 C 0.1936(3) 1.0185(8) 0.6208(9) 0.1029(10) Uani 1 1 d . . .
H42A H 0.2072 0.9914 0.5559 0.123 Uiso 1 1 calc R . .
C43 C 0.1663(3) 1.0815(7) 0.5860(9) 0.1029(10) Uani 1 1 d . . .
C44 C 0.15795(16) 1.1016(4) 0.4711(5) 0.0508(14) Uani 1 1 d . . .
H44A H 0.1710 1.0760 0.4096 0.061 Uiso 1 1 calc R . .
C45 C 0.2142(2) 1.0534(5) 0.7286(7) 0.0724(19) Uani 1 1 d . . .
C46 C 0.2236(3) 1.1468(5) 0.7319(8) 0.090(3) Uani 1 1 d . . .
H46A H 0.2044 1.1802 0.7007 0.135 Uiso 1 1 calc R . .
H46B H 0.2443 1.1564 0.6835 0.135 Uiso 1 1 calc R . .
H46C H 0.2284 1.1637 0.8136 0.135 Uiso 1 1 calc R . .
C47 C 0.2453(3) 0.9995(7) 0.7560(8) 0.108(3) Uani 1 1 d . . .
H47A H 0.2405 0.9410 0.7333 0.162 Uiso 1 1 calc R . .
H47B H 0.2503 1.0021 0.8408 0.162 Uiso 1 1 calc R . .
H47C H 0.2653 1.0204 0.7116 0.162 Uiso 1 1 calc R . .
C48 C 0.1223(3) 1.0775(7) 0.8794(9) 0.1029(10) Uani 1 1 d D . .
H48A H 0.1303 1.0554 0.9565 0.123 Uiso 1 1 calc R . .
H48B H 0.1108 1.1322 0.8944 0.123 Uiso 1 1 calc R . .
C49 C 0.0971(3) 1.0197(6) 0.8318(9) 0.1029(10) Uani 1 1 d D . .
H49A H 0.0734 1.0363 0.8564 0.123 Uiso 1 1 calc R . .
H49B H 0.0981 1.0192 0.7444 0.123 Uiso 1 1 calc R . .
C50 C 0.0776(3) 0.8794(7) 0.8633(10) 0.1029(10) Uani 1 1 d D . .
H50A H 0.0678 0.8847 0.7829 0.123 Uiso 1 1 calc R . .
H50B H 0.0590 0.8919 0.9209 0.123 Uiso 1 1 calc R . .
C51 C 0.0907(4) 0.7894(10) 0.8822(12) 0.142(6) Uani 1 1 d . . .
H51A H 0.1042 0.7870 0.9564 0.171 Uiso 1 1 d R . .
H51B H 0.0709 0.7498 0.8893 0.171 Uiso 1 1 d R . .
C52 C 0.1224(4) 0.6822(8) 0.8005(13) 0.143(5) Uani 1 1 d . . .
H52A H 0.1020 0.6443 0.8028 0.172 Uiso 1 1 calc R . .
H52B H 0.1355 0.6752 0.8749 0.172 Uiso 1 1 calc R . .
C53 C 0.08126(16) 1.1778(5) 0.1249(5) 0.0553(14) Uani 1 1 d . . .
C54 C 0.0807(2) 1.2424(5) 0.0381(7) 0.070(2) Uani 1 1 d . . .
H54A H 0.0972 1.2868 0.0443 0.084 Uiso 1 1 calc R . .
C55 C 0.0575(2) 1.2443(6) -0.0552(8) 0.081(2) Uani 1 1 d . . .
H55A H 0.0569 1.2911 -0.1075 0.097 Uiso 1 1 calc R . .
C56 C 0.0346(2) 1.1760(6) -0.0715(7) 0.079(2) Uani 1 1 d . . .
H56A H 0.0195 1.1748 -0.1376 0.095 Uiso 1 1 calc R . .
C57 C 0.0345(2) 1.1095(5) 0.0109(6) 0.0649(18) Uani 1 1 d . . .
H57A H 0.0191 1.0633 0.0010 0.078 Uiso 1 1 calc R . .
C58 C 0.05711(18) 1.1117(5) 0.1077(6) 0.0574(16) Uani 1 1 d . . .
C59 C 0.05647(16) 1.0482(4) 0.2004(5) 0.0512(14) Uani 1 1 d . . .
C60 C 0.04088(19) 0.9684(4) 0.1919(6) 0.0575(16) Uani 1 1 d . . .
H60A H 0.0290 0.9533 0.1216 0.069 Uiso 1 1 calc R . .
C61 C 0.04262(17) 0.9109(4) 0.2852(6) 0.0546(14) Uani 1 1 d . . .
C62 C 0.0285(2) 0.8223(5) 0.2764(7) 0.0697(18) Uani 1 1 d . . .
H62A H 0.0027 0.8257 0.2706 0.084 Uiso 1 1 calc R . .
C63 C 0.0379(2) 0.7734(6) 0.3906(8) 0.076(2) Uani 1 1 d . . .
H63A H 0.0305 0.7130 0.3920 0.092 Uiso 1 1 calc R . .
C64 C 0.0762(2) 0.7889(6) 0.4214(8) 0.082(3) Uani 1 1 d . . .
H64A H 0.0913 0.7984 0.3519 0.098 Uiso 1 1 calc R . .
H64B H 0.0863 0.7465 0.4756 0.098 Uiso 1 1 calc R . .
C65 C 0.0639(2) 0.8717(6) 0.4838(7) 0.074(2) Uani 1 1 d . . .
H65A H 0.0767 0.8892 0.5565 0.089 Uiso 1 1 calc R . .
C66 C 0.06065(18) 0.9351(5) 0.3880(6) 0.0590(17) Uani 1 1 d . . .
C67 C 0.07556(16) 1.0139(5) 0.3902(5) 0.0585(16) Uani 1 1 d . . .
H67A H 0.0872 1.0306 0.4604 0.070 Uiso 1 1 calc R . .
C68 C 0.0288(2) 0.8242(6) 0.5017(7) 0.080(2) Uani 1 1 d . . .
C69 C -0.0046(2) 0.8780(6) 0.5045(8) 0.081(2) Uani 1 1 d . . .
H69A H -0.0032 0.9219 0.4437 0.121 Uiso 1 1 calc R . .
H69B H -0.0070 0.9044 0.5823 0.121 Uiso 1 1 calc R . .
H69C H -0.0247 0.8418 0.4892 0.121 Uiso 1 1 calc R . .
C70 C 0.0291(3) 0.7697(8) 0.6132(9) 0.107(4) Uani 1 1 d . . .
H70A H 0.0272 0.8060 0.6830 0.161 Uiso 1 1 calc R . .
H70B H 0.0507 0.7376 0.6168 0.161 Uiso 1 1 calc R . .
H70C H 0.0094 0.7307 0.6112 0.161 Uiso 1 1 calc R . .
C71 C 0.0427(3) 0.7796(5) 0.1602(8) 0.082(2) Uani 1 1 d . A .
H71A H 0.0325 0.8085 0.0909 0.098 Uiso 1 1 calc R . .
H71B H 0.0681 0.7875 0.1567 0.098 Uiso 1 1 calc R . .
C72 C 0.0349(3) 0.6885(6) 0.1523(11) 0.104(3) Uani 1 1 d D . .
H72A H 0.0113 0.6811 0.1850 0.124 Uiso 0.50 1 calc PR A 1
H72B H 0.0333 0.6752 0.0670 0.124 Uiso 0.50 1 calc PR A 1
H72C H 0.0343 0.6686 0.0693 0.124 Uiso 0.50 1 d PR A 2
H72D H 0.0129 0.6736 0.1921 0.124 Uiso 0.50 1 d PR A 2
C73 C 0.0602(4) 0.5663(10) 0.2727(18) 0.0886(15) Uani 0.50 1 d PD A 1
H73A H 0.0459 0.5187 0.2439 0.106 Uiso 0.50 1 calc PR A 1
H73B H 0.0500 0.5835 0.3492 0.106 Uiso 0.50 1 calc PR A 1
C73A C 0.0879(4) 0.6182(11) 0.1417(16) 0.0886(15) Uani 0.50 1 d PD A 2
H73C H 0.1043 0.6593 0.1072 0.106 Uiso 0.50 1 calc PR A 2
H73D H 0.0750 0.5899 0.0772 0.106 Uiso 0.50 1 calc PR A 2
C74 C 0.0945(4) 0.5287(11) 0.3027(18) 0.0886(15) Uani 0.50 1 d PD A 1
H74A H 0.0916 0.4695 0.3286 0.106 Uiso 0.50 1 calc PR A 1
H74B H 0.1099 0.5296 0.2329 0.106 Uiso 0.50 1 calc PR A 1
C74A C 0.1064(5) 0.5545(10) 0.2199(16) 0.0886(15) Uani 0.50 1 d PD A 2
H74C H 0.0900 0.5108 0.2474 0.106 Uiso 0.50 1 calc PR A 2
H74D H 0.1252 0.5265 0.1753 0.106 Uiso 0.50 1 calc PR A 2
C75 C 0.1410(3) 0.5469(8) 0.3956(10) 0.109(3) Uani 1 1 d D . .
H75A H 0.1538 0.5596 0.3219 0.130 Uiso 0.50 1 calc PR A 1
H75B H 0.1418 0.4855 0.4118 0.130 Uiso 0.50 1 calc PR A 1
H75C H 0.1611 0.5246 0.3512 0.130 Uiso 0.50 1 d PR A 2
H75D H 0.1272 0.4985 0.4244 0.130 Uiso 0.50 1 d PR A 2
C77 C 0.1332(6) 0.4077(16) 0.832(3) 0.125(4) Uiso 0.50 1 d PD B 1
H77A H 0.1294 0.3473 0.8453 0.187 Uiso 0.50 1 calc PR B 1
H77B H 0.1530 0.4266 0.8791 0.187 Uiso 0.50 1 calc PR B 1
H77C H 0.1378 0.4179 0.7482 0.187 Uiso 0.50 1 calc PR B 1
C76 C 0.1047(6) 0.4509(12) 0.8652(19) 0.125(4) Uiso 0.50 1 d PD B 1
O7 O 0.0811(5) 0.4552(11) 0.7949(17) 0.125(4) Uiso 0.50 1 d PD B 1
C78 C 0.1009(7) 0.4831(16) 0.980(2) 0.125(4) Uiso 0.50 1 d PD B 1
H78A H 0.1040 0.4375 1.0372 0.187 Uiso 0.50 1 calc PR B 1
H78B H 0.0776 0.5072 0.9885 0.187 Uiso 0.50 1 calc PR B 1
H78C H 0.1182 0.5270 0.9934 0.187 Uiso 0.50 1 calc PR B 1
O8 O 0.0000 0.5000 0.990(3) 0.144(9) Uiso 0.50 2 d SP C 1
C79 C 0.0075(6) 0.5771(14) 0.822(2) 0.104(6) Uiso 0.50 1 d P D 1
H79A H -0.0092 0.6195 0.8496 0.157 Uiso 0.50 1 calc PR D 1
H79B H 0.0059 0.5717 0.7361 0.157 Uiso 0.50 1 calc PR D 1
H79C H 0.0310 0.5946 0.8440 0.157 Uiso 0.50 1 calc PR D 1
C80 C 0.0000 0.5000 0.874(4) 0.130(12) Uiso 0.50 2 d SP . 1
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'
Ir Ir -1.4442 7.9887 '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'
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
C53 Ir1 C1 94.7(3) . .
C53 Ir1 C30 94.8(3) . .
C1 Ir1 C30 96.5(4) . .
C53 Ir1 N3 79.2(2) . .
C1 Ir1 N3 167.2(2) . .
C30 Ir1 N3 95.1(4) . .
C53 Ir1 N2 169.5(2) . .
C1 Ir1 N2 94.8(3) . .
C30 Ir1 N2 79.4(3) . .
N3 Ir1 N2 92.5(2) . .
C53 Ir1 N1 95.2(2) . .
C1 Ir1 N1 79.9(2) . .
C30 Ir1 N1 169.6(3) . .
N3 Ir1 N1 89.5(2) . .
N2 Ir1 N1 91.1(2) . .
C21 O1 C20 113.1(9) . .
C23 O2 C22 111.6(7) . .
C49 O3 C50 112.2(8) . .
C51 O4 C52 110.0(10) . .
C72 O5 C73 154.7(15) . .
C73A O5A C72 109.6(12) . .
C75 O6 C74 100.2(11) . .
C74 O6 H75D 84.1 . .
C74A O6A C75 112.5(11) . .
C15 N1 C7 118.8(6) . .
C15 N1 Ir1 125.9(4) . .
C7 N1 Ir1 113.6(4) . .
C44 N2 C36 120.2(6) . .
C44 N2 Ir1 126.8(4) . .
C36 N2 Ir1 112.4(4) . .
C59 N3 C67 118.0(6) . .
C59 N3 Ir1 113.5(4) . .
C67 N3 Ir1 125.9(4) . .
C2 C1 C6 115.6(7) . .
C2 C1 Ir1 129.7(6) . .
C6 C1 Ir1 114.7(5) . .
C3 C2 C1 122.6(8) . .
C3 C2 H2A 118.7 . .
C1 C2 H2A 118.7 . .
C2 C3 C4 120.8(8) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C5 C4 C3 120.1(8) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 120.1(8) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C1 120.7(7) . .
C5 C6 C7 123.2(7) . .
C1 C6 C7 116.0(6) . .
N1 C7 C8 119.5(6) . .
N1 C7 C6 114.7(6) . .
C8 C7 C6 125.5(6) . .
C9 C8 C7 122.0(6) . .
C9 C8 H8A 119.0 . .
C7 C8 H8A 119.0 . .
C8 C9 C14 116.9(6) . .
C8 C9 C10 124.0(7) . .
C14 C9 C10 119.1(7) . .
C19 C10 C9 117.3(9) . .
C19 C10 C11 114.8(9) . .
C9 C10 C11 108.9(7) . .
C19 C10 H10A 104.8 . .
C9 C10 H10A 104.8 . .
C11 C10 H10A 104.8 . .
C10 C11 C16 109.9(7) . .
C10 C11 C12 112.6(7) . .
C16 C11 C12 86.4(6) . .
C10 C11 H11A 114.9 . .
C16 C11 H11A 114.9 . .
C12 C11 H11A 114.9 . .
C11 C12 C13 85.3(5) . .
C11 C12 H12A 114.4 . .
C13 C12 H12A 114.4 . .
C11 C12 H12B 114.4 . .
C13 C12 H12B 114.4 . .
H12A C12 H12B 111.6 . .
C14 C13 C16 111.6(6) . .
C14 C13 C12 105.4(6) . .
C16 C13 C12 86.5(5) . .
C14 C13 H13A 116.4 . .
C16 C13 H13A 116.4 . .
C12 C13 H13A 116.4 . .
C15 C14 C9 119.7(6) . .
C15 C14 C13 123.5(6) . .
C9 C14 C13 116.7(6) . .
N1 C15 C14 122.9(6) . .
N1 C15 H15A 118.5 . .
C14 C15 H15A 118.5 . .
C13 C16 C17 118.9(6) . .
C13 C16 C18 112.8(8) . .
C17 C16 C18 107.0(8) . .
C13 C16 C11 86.8(6) . .
C17 C16 C11 119.0(8) . .
C18 C16 C11 111.4(7) . .
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 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C10 113.3(12) . .
C20 C19 H19A 108.9 . .
C10 C19 H19A 108.9 . .
C20 C19 H19B 108.9 . .
C10 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C19 C20 O1 109.4(11) . .
C19 C20 H20A 109.8 . .
O1 C20 H20A 109.8 . .
C19 C20 H20B 109.8 . .
O1 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
O1 C21 C22 113.8(9) . .
O1 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
O1 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
O2 C22 C21 108.5(8) . .
O2 C22 H22A 110.0 . .
C21 C22 H22A 110.0 . .
O2 C22 H22B 110.0 . .
C21 C22 H22B 110.0 . .
H22A C22 H22B 108.4 . .
O2 C23 C24 109.2(8) . .
O2 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
O2 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C29 C24 C25 116.5(11) . .
C29 C24 C23 123.4(10) . .
C25 C24 C23 120.1(9) . .
C24 C25 C26 121.9(10) . .
C24 C25 H25A 119.0 . .
C26 C25 H25A 119.0 . .
C27 C26 C25 119.6(11) . .
C27 C26 C75 120.6(11) . .
C25 C26 C75 119.7(10) . .
C26 C27 C28 120.8(12) . .
C26 C27 H27A 119.6 . .
C28 C27 H27A 119.6 . .
C27 C28 C29 117.7(10) . .
C27 C28 C52 122.9(13) . .
C29 C28 C52 119.3(13) . .
C24 C29 C28 123.5(11) . .
C24 C29 H29A 118.3 . .
C28 C29 H29A 118.3 . .
C35 C30 C31 116.8(8) . .
C35 C30 Ir1 115.1(7) . .
C31 C30 Ir1 128.1(8) . .
C30 C31 C32 122.8(9) . .
C30 C31 H31A 118.6 . .
C32 C31 H31A 118.6 . .
C33 C32 C31 119.2(9) . .
C33 C32 H32A 120.4 . .
C31 C32 H32A 120.4 . .
C32 C33 C34 119.9(8) . .
C32 C33 H33A 120.1 . .
C34 C33 H33A 120.1 . .
C35 C34 C33 119.8(9) . .
C35 C34 H34A 120.1 . .
C33 C34 H34A 120.1 . .
C30 C35 C34 121.3(9) . .
C30 C35 C36 116.3(8) . .
C34 C35 C36 122.4(9) . .
N2 C36 C37 118.5(7) . .
N2 C36 C35 115.7(7) . .
C37 C36 C35 125.6(8) . .
C38 C37 C36 120.9(8) . .
C38 C37 H37A 119.5 . .
C36 C37 H37A 119.5 . .
C43 C38 C37 117.6(9) . .
C43 C38 C39 119.4(10) . .
C37 C38 C39 123.0(10) . .
C38 C39 C48 115.8(10) . .
C38 C39 C40 108.5(9) . .
C48 C39 C40 116.7(9) . .
C38 C39 H39A 104.8 . .
C48 C39 H39A 104.8 . .
C40 C39 H39A 104.8 . .
C41 C40 C39 109.6(9) . .
C41 C40 C45 89.2(7) . .
C39 C40 C45 110.8(8) . .
C41 C40 H40A 114.8 . .
C39 C40 H40A 114.8 . .
C45 C40 H40A 114.8 . .
C40 C41 C42 85.7(7) . .
C40 C41 H41A 114.4 . .
C42 C41 H41A 114.4 . .
C40 C41 H41B 114.4 . .
C42 C41 H41B 114.4 . .
H41A C41 H41B 111.5 . .
C43 C42 C45 109.1(9) . .
C43 C42 C41 103.5(9) . .
C45 C42 C41 87.6(7) . .
C43 C42 H42A 117.4 . .
C45 C42 H42A 117.4 . .
C41 C42 H42A 117.4 . .
C44 C43 C38 118.1(10) . .
C44 C43 C42 124.5(9) . .
C38 C43 C42 117.3(9) . .
N2 C44 C43 124.2(7) . .
N2 C44 H44A 117.9 . .
C43 C44 H44A 117.9 . .
C47 C45 C46 110.7(8) . .
C47 C45 C42 111.5(8) . .
C46 C45 C42 119.1(7) . .
C47 C45 C40 110.8(8) . .
C46 C45 C40 117.1(8) . .
C42 C45 C40 85.4(7) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 C39 115.8(9) . .
C49 C48 H48A 108.3 . .
C39 C48 H48A 108.3 . .
C49 C48 H48B 108.3 . .
C39 C48 H48B 108.3 . .
H48A C48 H48B 107.4 . .
O3 C49 C48 106.1(9) . .
O3 C49 H49A 110.5 . .
C48 C49 H49A 110.5 . .
O3 C49 H49B 110.5 . .
C48 C49 H49B 110.5 . .
H49A C49 H49B 108.7 . .
O3 C50 C51 110.7(11) . .
O3 C50 H50A 109.5 . .
C51 C50 H50A 109.5 . .
O3 C50 H50B 109.5 . .
C51 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
O4 C51 C50 108.9(11) . .
O4 C51 H51A 109.6 . .
C50 C51 H51A 109.2 . .
O4 C51 H51B 110.3 . .
C50 C51 H51B 110.4 . .
H51A C51 H51B 108.3 . .
O4 C52 C28 108.1(9) . .
O4 C52 H52A 110.1 . .
C28 C52 H52A 110.1 . .
O4 C52 H52B 110.1 . .
C28 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
C58 C53 C54 115.5(6) . .
C58 C53 Ir1 115.7(5) . .
C54 C53 Ir1 128.8(5) . .
C55 C54 C53 123.5(7) . .
C55 C54 H54A 118.3 . .
C53 C54 H54A 118.3 . .
C54 C55 C56 119.3(7) . .
C54 C55 H55A 120.4 . .
C56 C55 H55A 120.4 . .
C57 C56 C55 119.4(6) . .
C57 C56 H56A 120.3 . .
C55 C56 H56A 120.3 . .
C58 C57 C56 119.8(7) . .
C58 C57 H57A 120.1 . .
C56 C57 H57A 120.1 . .
C57 C58 C53 122.4(6) . .
C57 C58 C59 122.4(7) . .
C53 C58 C59 115.1(6) . .
N3 C59 C60 120.3(6) . .
N3 C59 C58 114.0(6) . .
C60 C59 C58 125.5(6) . .
C61 C60 C59 121.1(6) . .
C61 C60 H60A 119.5 . .
C59 C60 H60A 119.5 . .
C60 C61 C66 118.0(6) . .
C60 C61 C62 122.7(6) . .
C66 C61 C62 119.1(6) . .
C61 C62 C63 109.0(7) . .
C61 C62 C71 109.2(6) . .
C63 C62 C71 113.5(6) . .
C61 C62 H62A 108.3 . .
C63 C62 H62A 108.3 . .
C71 C62 H62A 108.3 . .
C68 C63 C64 87.1(7) . .
C68 C63 C62 111.6(6) . .
C64 C63 C62 109.5(7) . .
C68 C63 H63A 115.1 . .
C64 C63 H63A 115.1 . .
C62 C63 H63A 115.1 . .
C63 C64 C65 86.8(6) . .
C63 C64 H64A 114.2 . .
C65 C64 H64A 114.2 . .
C63 C64 H64B 114.2 . .
C65 C64 H64B 114.2 . .
H64A C64 H64B 111.3 . .
C66 C65 C64 105.4(6) . .
C66 C65 C68 110.3(6) . .
C64 C65 C68 85.3(7) . .
C66 C65 H65A 117.1 . .
C64 C65 H65A 117.1 . .
C68 C65 H65A 117.1 . .
C67 C66 C61 117.9(6) . .
C67 C66 C65 124.5(7) . .
C61 C66 C65 117.4(7) . .
N3 C67 C66 124.5(6) . .
N3 C67 H67A 117.8 . .
C66 C67 H67A 117.8 . .
C70 C68 C63 112.3(8) . .
C70 C68 C69 107.5(7) . .
C63 C68 C69 119.7(7) . .
C70 C68 C65 112.0(7) . .
C63 C68 C65 87.0(6) . .
C69 C68 C65 117.4(8) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C62 113.5(8) . .
C72 C71 H71A 108.9 . .
C62 C71 H71A 108.9 . .
C72 C71 H71B 108.9 . .
C62 C71 H71B 108.9 . .
H71A C71 H71B 107.7 . .
O5 C72 C71 124.2(11) . .
C71 C72 O5A 98.5(9) . .
O5 C72 H72A 106.3 . .
C71 C72 H72A 106.3 . .
O5A C72 H72A 120.8 . .
O5 C72 H72B 106.3 . .
C71 C72 H72B 106.3 . .
O5A C72 H72B 116.8 . .
H72A C72 H72B 106.4 . .
O5 C72 H72C 99.8 . .
C71 C72 H72C 111.9 . .
O5A C72 H72C 111.6 . .
H72A C72 H72C 107.3 . .
O5 C72 H72D 97.3 . .
C71 C72 H72D 112.3 . .
O5A C72 H72D 112.5 . .
H72B C72 H72D 109.8 . .
H72C C72 H72D 109.7 . .
O5 C73 C74 127.7(17) . .
O5 C73 H73A 105.4 . .
C74 C73 H73A 105.4 . .
O5 C73 H73B 105.4 . .
C74 C73 H73B 105.4 . .
H73A C73 H73B 106.0 . .
O5A C73A C74A 101.9(14) . .
O5A C73A H73C 111.4 . .
C74A C73A H73C 111.4 . .
O5A C73A H73D 111.4 . .
C74A C73A H73D 111.4 . .
H73C C73A H73D 109.2 . .
O6 C74 C73 107.1(14) . .
O6 C74 H74A 110.3 . .
C73 C74 H74A 110.3 . .
O6 C74 H74B 110.3 . .
C73 C74 H74B 110.3 . .
H74A C74 H74B 108.5 . .
O6A C74A C73A 107.5(13) . .
O6A C74A H74C 110.2 . .
C73A C74A H74C 110.2 . .
O6A C74A H74D 110.2 . .
C73A C74A H74D 110.2 . .
H74C C74A H74D 108.5 . .
O6 C75 C26 96.8(10) . .
O6A C75 C26 109.0(9) . .
O6 C75 H75A 112.4 . .
C26 C75 H75A 112.4 . .
O6 C75 H75B 112.4 . .
C26 C75 H75B 112.4 . .
H75A C75 H75B 110.0 . .
O6A C75 H75C 109.7 . .
C26 C75 H75C 109.5 . .
O6A C75 H75D 110.5 . .
C26 C75 H75D 109.9 . .
H75C C75 H75D 108.3 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O7 C76 C77 117(2) . .
O7 C76 C78 120(2) . .
C77 C76 C78 122(2) . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O8 C80 C79 115(2) . 2_565
O8 C80 C79 115(2) . .
C79 C80 C79 130(4) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C53 1.990(6) .
Ir1 C1 2.011(7) .
Ir1 C30 2.024(9) .
Ir1 N3 2.117(6) .
Ir1 N2 2.134(5) .
Ir1 N1 2.140(5) .
O1 C21 1.431(12) .
O1 C20 1.584(15) .
O2 C23 1.401(12) .
O2 C22 1.418(11) .
O3 C49 1.411(10) .
O3 C50 1.451(12) .
O4 C51 1.379(14) .
O4 C52 1.415(13) .
O5 C72 1.292(13) .
O5 C73 1.334(15) .
O5A C73A 1.329(15) .
O5A C72 1.523(14) .
O6 C75 1.341(13) .
O6 C74 1.398(15) .
O6A C74A 1.441(15) .
O6A C75 1.444(13) .
N1 C15 1.336(8) .
N1 C7 1.366(8) .
N2 C44 1.333(8) .
N2 C36 1.352(9) .
N3 C59 1.359(8) .
N3 C67 1.365(9) .
C1 C2 1.414(10) .
C1 C6 1.440(10) .
C2 C3 1.357(13) .
C2 H2A 0.9500 .
C3 C4 1.381(14) .
C3 H3A 0.9500 .
C4 C5 1.377(12) .
C4 H4A 0.9500 .
C5 C6 1.400(11) .
C5 H5A 0.9500 .
C6 C7 1.453(9) .
C7 C8 1.380(10) .
C8 C9 1.377(10) .
C8 H8A 0.9500 .
C9 C14 1.392(10) .
C9 C10 1.513(10) .
C10 C19 1.490(15) .
C10 C11 1.535(13) .
C10 H10A 1.0000 .
C11 C16 1.547(12) .
C11 C12 1.553(10) .
C11 H11A 1.0000 .
C12 C13 1.567(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.508(9) .
C13 C16 1.530(10) .
C13 H13A 1.0000 .
C14 C15 1.366(9) .
C15 H15A 0.9500 .
C16 C17 1.532(11) .
C16 C18 1.540(12) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.394(18) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.451(15) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.521(15) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C29 1.370(14) .
C24 C25 1.384(14) .
C25 C26 1.407(16) .
C25 H25A 0.9500 .
C26 C27 1.357(15) .
C26 C75 1.581(15) .
C27 C28 1.390(16) .
C27 H27A 0.9500 .
C28 C29 1.406(17) .
C28 C52 1.521(15) .
C29 H29A 0.9500 .
C30 C35 1.379(15) .
C30 C31 1.391(13) .
C31 C32 1.393(12) .
C31 H31A 0.9500 .
C32 C33 1.354(14) .
C32 H32A 0.9500 .
C33 C34 1.402(13) .
C33 H33A 0.9500 .
C34 C35 1.394(12) .
C34 H34A 0.9500 .
C35 C36 1.454(12) .
C36 C37 1.415(12) .
C37 C38 1.412(14) .
C37 H37A 0.9500 .
C38 C43 1.402(15) .
C38 C39 1.500(14) .
C39 C48 1.517(12) .
C39 C40 1.544(14) .
C39 H39A 1.0000 .
C40 C41 1.531(13) .
C40 C45 1.560(14) .
C40 H40A 1.0000 .
C41 C42 1.577(14) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.505(15) .
C42 C45 1.558(13) .
C42 H42A 1.0000 .
C43 C44 1.377(12) .
C44 H44A 0.9500 .
C45 C47 1.508(11) .
C45 C46 1.526(11) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.443(12) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.529(17) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9899 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C58 1.417(10) .
C53 C54 1.419(10) .
C54 C55 1.386(11) .
C54 H54A 0.9500 .
C55 C56 1.409(12) .
C55 H55A 0.9500 .
C56 C57 1.408(10) .
C56 H56A 0.9500 .
C57 C58 1.401(10) .
C57 H57A 0.9500 .
C58 C59 1.455(9) .
C59 C60 1.404(10) .
C60 C61 1.396(9) .
C60 H60A 0.9500 .
C61 C66 1.410(10) .
C61 C62 1.510(10) .
C62 C63 1.550(11) .
C62 C71 1.577(11) .
C62 H62A 1.0000 .
C63 C68 1.534(13) .
C63 C64 1.540(13) .
C63 H63A 1.0000 .
C64 C65 1.564(13) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.483(10) .
C65 C68 1.564(12) .
C65 H65A 1.0000 .
C66 C67 1.376(11) .
C67 H67A 0.9500 .
C68 C70 1.529(11) .
C68 C69 1.547(11) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.479(13) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 H72C 0.9900 .
C72 H72D 0.9900 .
C73 C74 1.491(16) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C73A C74A 1.521(16) .
C73A H73C 0.9900 .
C73A H73D 0.9900 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C74A H74C 0.9900 .
C74A H74D 0.9900 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 H75C 0.9900 .
C75 H75D 0.9900 .
C77 C76 1.348(18) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C76 O7 1.211(17) .
C76 C78 1.400(18) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
O8 C80 1.30(5) .
C79 C80 1.39(3) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C79 1.39(3) 2_565
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
C53 Ir1 N1 C15 -93.4(5)
C1 Ir1 N1 C15 172.7(5)
C30 Ir1 N1 C15 102(2)
N3 Ir1 N1 C15 -14.4(5)
N2 Ir1 N1 C15 78.1(5)
C53 Ir1 N1 C7 101.7(5)
C1 Ir1 N1 C7 7.8(4)
C30 Ir1 N1 C7 -63(2)
N3 Ir1 N1 C7 -179.2(4)
N2 Ir1 N1 C7 -86.8(4)
C53 Ir1 N2 C44 122.7(14)
C1 Ir1 N2 C44 -84.1(6)
C30 Ir1 N2 C44 -179.9(7)
N3 Ir1 N2 C44 85.4(6)
N1 Ir1 N2 C44 -4.2(6)
C53 Ir1 N2 C36 -48.0(18)
C1 Ir1 N2 C36 105.3(6)
C30 Ir1 N2 C36 9.5(7)
N3 Ir1 N2 C36 -85.3(6)
N1 Ir1 N2 C36 -174.8(6)
C53 Ir1 N3 C59 14.1(4)
C1 Ir1 N3 C59 -47.9(13)
C30 Ir1 N3 C59 108.1(5)
N2 Ir1 N3 C59 -172.4(4)
N1 Ir1 N3 C59 -81.3(4)
C53 Ir1 N3 C67 175.7(5)
C1 Ir1 N3 C67 113.7(11)
C30 Ir1 N3 C67 -90.4(6)
N2 Ir1 N3 C67 -10.8(5)
N1 Ir1 N3 C67 80.3(5)
C53 Ir1 C1 C2 82.9(7)
C30 Ir1 C1 C2 -12.6(8)
N3 Ir1 C1 C2 143.3(9)
N2 Ir1 C1 C2 -92.4(7)
N1 Ir1 C1 C2 177.3(7)
C53 Ir1 C1 C6 -96.7(5)
C30 Ir1 C1 C6 167.9(5)
N3 Ir1 C1 C6 -36.2(14)
N2 Ir1 C1 C6 88.1(5)
N1 Ir1 C1 C6 -2.2(5)
C6 C1 C2 C3 2.0(11)
Ir1 C1 C2 C3 -177.5(7)
C1 C2 C3 C4 -0.5(14)
C2 C3 C4 C5 -0.6(14)
C3 C4 C5 C6 -0.1(12)
C4 C5 C6 C1 1.8(11)
C4 C5 C6 C7 -177.9(7)
C2 C1 C6 C5 -2.7(10)
Ir1 C1 C6 C5 176.9(5)
C2 C1 C6 C7 177.0(7)
Ir1 C1 C6 C7 -3.3(8)
C15 N1 C7 C8 -3.5(9)
Ir1 N1 C7 C8 162.5(5)
C15 N1 C7 C6 -177.8(6)
Ir1 N1 C7 C6 -11.8(7)
C5 C6 C7 N1 -170.1(6)
C1 C6 C7 N1 10.2(9)
C5 C6 C7 C8 16.0(12)
C1 C6 C7 C8 -163.7(6)
N1 C7 C8 C9 -0.1(10)
C6 C7 C8 C9 173.6(7)
C7 C8 C9 C14 2.5(10)
C7 C8 C9 C10 -179.5(8)
C8 C9 C10 C19 40.2(14)
C14 C9 C10 C19 -141.9(10)
C8 C9 C10 C11 172.7(7)
C14 C9 C10 C11 -9.4(11)
C19 C10 C11 C16 -171.2(10)
C9 C10 C11 C16 55.0(10)
C19 C10 C11 C12 94.4(10)
C9 C10 C11 C12 -39.5(10)
C10 C11 C12 C13 81.8(7)
C16 C11 C12 C13 -28.3(5)
C11 C12 C13 C14 -82.8(7)
C11 C12 C13 C16 28.7(6)
C8 C9 C14 C15 -1.4(10)
C10 C9 C14 C15 -179.5(7)
C8 C9 C14 C13 -177.7(6)
C10 C9 C14 C13 4.3(10)
C16 C13 C14 C15 139.8(7)
C12 C13 C14 C15 -127.8(7)
C16 C13 C14 C9 -44.1(8)
C12 C13 C14 C9 48.2(8)
C7 N1 C15 C14 4.7(9)
Ir1 N1 C15 C14 -159.5(5)
C9 C14 C15 N1 -2.2(10)
C13 C14 C15 N1 173.7(6)
C14 C13 C16 C17 -45.2(10)
C12 C13 C16 C17 -150.4(9)
C14 C13 C16 C18 -171.7(7)
C12 C13 C16 C18 83.2(8)
C14 C13 C16 C11 76.4(6)
C12 C13 C16 C11 -28.7(6)
C10 C11 C16 C13 -83.7(7)
C12 C11 C16 C13 29.0(6)
C10 C11 C16 C17 37.8(10)
C12 C11 C16 C17 150.5(7)
C10 C11 C16 C18 163.0(8)
C12 C11 C16 C18 -84.2(8)
C9 C10 C19 C20 66.1(15)
C11 C10 C19 C20 -63.7(15)
C10 C19 C20 O1 83.1(14)
C21 O1 C20 C19 176.7(11)
C20 O1 C21 C22 162.0(9)
C23 O2 C22 C21 -174.8(8)
O1 C21 C22 O2 -72.6(12)
C22 O2 C23 C24 179.7(8)
O2 C23 C24 C29 -99.3(11)
O2 C23 C24 C25 82.8(12)
C29 C24 C25 C26 -2.0(15)
C23 C24 C25 C26 176.0(10)
C24 C25 C26 C27 0.5(17)
C24 C25 C26 C75 -175.6(9)
C25 C26 C27 C28 -0.1(17)
C75 C26 C27 C28 176.0(10)
C26 C27 C28 C29 1.1(17)
C26 C27 C28 C52 178.7(11)
C25 C24 C29 C28 3.2(16)
C23 C24 C29 C28 -174.8(10)
C27 C28 C29 C24 -2.8(17)
C52 C28 C29 C24 179.5(10)
C53 Ir1 C30 C35 166.2(10)
C1 Ir1 C30 C35 -98.6(10)
N3 Ir1 C30 C35 86.6(10)
N2 Ir1 C30 C35 -4.9(10)
N1 Ir1 C30 C35 -29(3)
C53 Ir1 C30 C31 -13.2(12)
C1 Ir1 C30 C31 82.0(12)
N3 Ir1 C30 C31 -92.8(12)
N2 Ir1 C30 C31 175.7(12)
N1 Ir1 C30 C31 151.1(16)
C35 C30 C31 C32 5(2)
Ir1 C30 C31 C32 -175.9(10)
C30 C31 C32 C33 -4(2)
C31 C32 C33 C34 0.7(19)
C32 C33 C34 C35 1.2(19)
C31 C30 C35 C34 -3(2)
Ir1 C30 C35 C34 177.9(10)
C31 C30 C35 C36 179.4(11)
Ir1 C30 C35 C36 -0.1(16)
C33 C34 C35 C30 0(2)
C33 C34 C35 C36 177.7(11)
C44 N2 C36 C37 -8.5(13)
Ir1 N2 C36 C37 162.8(7)
C44 N2 C36 C35 176.4(8)
Ir1 N2 C36 C35 -12.3(11)
C30 C35 C36 N2 8.6(16)
C34 C35 C36 N2 -169.3(11)
C30 C35 C36 C37 -166.0(12)
C34 C35 C36 C37 16.0(19)
N2 C36 C37 C38 6.3(16)
C35 C36 C37 C38 -179.1(11)
C36 C37 C38 C43 -0.2(18)
C36 C37 C38 C39 179.1(11)
C43 C38 C39 C48 -137.0(12)
C37 C38 C39 C48 43.6(17)
C43 C38 C39 C40 -3.6(16)
C37 C38 C39 C40 177.1(11)
C38 C39 C40 C41 -45.4(13)
C48 C39 C40 C41 87.6(11)
C38 C39 C40 C45 51.5(12)
C48 C39 C40 C45 -175.5(8)
C39 C40 C41 C42 86.1(9)
C45 C40 C41 C42 -25.8(7)
C40 C41 C42 C43 -83.2(9)
C40 C41 C42 C45 25.8(7)
C37 C38 C43 C44 -3.6(18)
C39 C38 C43 C44 177.0(11)
C37 C38 C43 C42 -179.4(11)
C39 C38 C43 C42 1.2(18)
C45 C42 C43 C44 139.4(11)
C41 C42 C43 C44 -128.4(11)
C45 C42 C43 C38 -45.1(15)
C41 C42 C43 C38 47.1(14)
C36 N2 C44 C43 4.8(12)
Ir1 N2 C44 C43 -165.1(8)
C38 C43 C44 N2 1.5(16)
C42 C43 C44 N2 177.0(9)
C43 C42 C45 C47 -171.3(9)
C41 C42 C45 C47 85.3(9)
C43 C42 C45 C46 -40.5(13)
C41 C42 C45 C46 -143.9(9)
C43 C42 C45 C40 78.2(9)
C41 C42 C45 C40 -25.3(7)
C41 C40 C45 C47 -85.1(8)
C39 C40 C45 C47 164.2(8)
C41 C40 C45 C46 146.6(7)
C39 C40 C45 C46 35.9(11)
C41 C40 C45 C42 26.1(7)
C39 C40 C45 C42 -84.6(9)
C38 C39 C48 C49 51.0(14)
C40 C39 C48 C49 -78.6(12)
C50 O3 C49 C48 164.8(9)
C39 C48 C49 O3 93.6(11)
C49 O3 C50 C51 164.7(9)
C52 O4 C51 C50 -176.8(13)
O3 C50 C51 O4 -70.7(15)
C51 O4 C52 C28 -179.9(13)
C27 C28 C52 O4 -98.6(16)
C29 C28 C52 O4 78.9(16)
C1 Ir1 C53 C58 160.6(5)
C30 Ir1 C53 C58 -102.4(6)
N3 Ir1 C53 C58 -8.1(5)
N2 Ir1 C53 C58 -46.2(17)
N1 Ir1 C53 C58 80.4(5)
C1 Ir1 C53 C54 -21.4(7)
C30 Ir1 C53 C54 75.6(8)
N3 Ir1 C53 C54 169.9(7)
N2 Ir1 C53 C54 131.8(14)
N1 Ir1 C53 C54 -101.6(7)
C58 C53 C54 C55 2.7(12)
Ir1 C53 C54 C55 -175.3(7)
C53 C54 C55 C56 -4.9(15)
C54 C55 C56 C57 3.6(15)
C55 C56 C57 C58 -0.3(14)
C56 C57 C58 C53 -1.9(12)
C56 C57 C58 C59 175.4(8)
C54 C53 C58 C57 0.8(10)
Ir1 C53 C58 C57 179.1(6)
C54 C53 C58 C59 -176.7(6)
Ir1 C53 C58 C59 1.6(8)
C67 N3 C59 C60 -4.3(9)
Ir1 N3 C59 C60 158.8(5)
C67 N3 C59 C58 179.8(6)
Ir1 N3 C59 C58 -17.1(7)
C57 C58 C59 N3 -166.8(7)
C53 C58 C59 N3 10.7(8)
C57 C58 C59 C60 17.5(11)
C53 C58 C59 C60 -165.0(6)
N3 C59 C60 C61 2.7(10)
C58 C59 C60 C61 178.1(6)
C59 C60 C61 C66 -0.3(10)
C59 C60 C61 C62 -175.4(6)
C60 C61 C62 C63 174.6(6)
C66 C61 C62 C63 -0.5(9)
C60 C61 C62 C71 50.0(9)
C66 C61 C62 C71 -125.0(7)
C61 C62 C63 C68 48.7(9)
C71 C62 C63 C68 170.7(8)
C61 C62 C63 C64 -46.0(9)
C71 C62 C63 C64 75.9(9)
C68 C63 C64 C65 -27.8(5)
C62 C63 C64 C65 84.2(7)
C63 C64 C65 C66 -82.6(7)
C63 C64 C65 C68 27.2(5)
C60 C61 C66 C67 -0.2(9)
C62 C61 C66 C67 175.1(6)
C60 C61 C66 C65 -176.7(6)
C62 C61 C66 C65 -1.5(9)
C64 C65 C66 C67 -128.4(8)
C68 C65 C66 C67 141.0(7)
C64 C65 C66 C61 47.9(8)
C68 C65 C66 C61 -42.7(9)
C59 N3 C67 C66 4.0(9)
Ir1 N3 C67 C66 -156.8(5)
C61 C66 C67 N3 -1.7(10)
C65 C66 C67 N3 174.6(6)
C64 C63 C68 C70 -84.8(8)
C62 C63 C68 C70 165.3(8)
C64 C63 C68 C69 147.8(8)
C62 C63 C68 C69 38.0(11)
C64 C63 C68 C65 27.7(5)
C62 C63 C68 C65 -82.1(7)
C66 C65 C68 C70 -169.9(8)
C64 C65 C68 C70 85.5(8)
C66 C65 C68 C63 77.3(7)
C64 C65 C68 C63 -27.3(5)
C66 C65 C68 C69 -44.9(10)
C64 C65 C68 C69 -149.5(7)
C61 C62 C71 C72 171.0(8)
C63 C62 C71 C72 49.2(11)
C73 O5 C72 C71 116(3)
C73 O5 C72 O5A 121(5)
C62 C71 C72 O5 -85.4(15)
C62 C71 C72 O5A -87.6(10)
C73A O5A C72 O5 76(2)
C73A O5A C72 C71 -108.3(13)
C72 O5 C73 C74 -166(3)
C72 O5A C73A C74A -153.1(12)
C75 O6 C74 C73 -168.9(15)
O5 C73 C74 O6 85(2)
C75 O6A C74A C73A -175.5(13)
O5A C73A C74A O6A -53.6(19)
C74 O6 C75 O6A 72.1(14)
C74 O6 C75 C26 -177.3(13)
C74A O6A C75 O6 -98.8(16)
C74A O6A C75 C26 -178.2(13)
C27 C26 C75 O6 37.1(14)
C25 C26 C75 O6 -146.9(12)
C27 C26 C75 O6A 79.7(14)
C25 C26 C75 O6A -104.3(12)
