#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/80/4318052.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_4318052
loop_
_publ_author_name
'Shaun E. Landau'
'Kai E. Groh'
'Alan J. Lough'
'Robert H. Morris'
_publ_section_title
;
 Large Effects of Ion Pairing and Protonic-Hydridic Bonding on the
 Stereochemistry and Basicity of Crown-, Azacrown-, and
 Cryptand-222-potassium Salts of Anionic Tetrahydride Complexes of
 Iridium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2995
_journal_page_last               3007
_journal_paper_doi               10.1021/ic0255149
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C54 H74 Ir K N2 O5.5 P2'
_chemical_formula_weight         1132.39
_chemical_name_common            '[K(diaza-18-crown-6)][IrH4(PPh3)2]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 121.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.056(7)
_cell_length_b                   14.394(3)
_cell_length_c                   23.799(5)
_cell_measurement_temperature    150.0(1)
_cell_volume                     10575(5)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1'
_computing_publication_material  'Bruker SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39781
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN, (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.000083(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+35.3854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                8846
_reflns_number_total             10633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255149_s1_2.cif
_cod_data_source_block           kdiaza5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        10575(4)
_cod_original_formula_sum        'C54 H74 Ir K N2 O5.50 P2'
_cod_database_code               4318052
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 0.327933(4) 0.610007(9) 0.890210(6) 0.02289(6) Uani 1 1 d . . .
K1 K 0.31109(3) 0.47898(5) 0.74550(4) 0.02958(17) Uani 1 1 d . . .
P1 P 0.38929(3) 0.67971(6) 0.96827(4) 0.02420(18) Uani 1 1 d . . .
P2 P 0.30650(3) 0.52249(6) 0.94849(4) 0.02346(18) Uani 1 1 d . . .
N1 N 0.24065(11) 0.3485(3) 0.69982(17) 0.0371(8) Uani 1 1 d . . .
O2 O 0.22702(9) 0.5348(2) 0.64399(13) 0.0394(6) Uani 1 1 d . . .
O3 O 0.30005(9) 0.61961(17) 0.65469(13) 0.0354(6) Uani 1 1 d . . .
N4 N 0.38396(11) 0.5866(2) 0.77195(17) 0.0332(7) Uani 1 1 d . . .
O5 O 0.40140(9) 0.39622(18) 0.80965(13) 0.0337(6) Uani 1 1 d . . .
O6 O 0.32962(9) 0.29921(17) 0.79716(13) 0.0340(6) Uani 1 1 d . . .
C1 C 0.20419(14) 0.4100(3) 0.6843(2) 0.0467(11) Uani 1 1 d . . .
H1A H 0.2118 0.4499 0.7216 0.056 Uiso 1 1 calc R . .
H1B H 0.1793 0.3730 0.6757 0.056 Uiso 1 1 calc R . .
C2 C 0.19289(14) 0.4683(3) 0.6256(2) 0.0495(11) Uani 1 1 d . . .
H2A H 0.1899 0.4294 0.5901 0.059 Uiso 1 1 calc R . .
H2B H 0.1656 0.5001 0.6106 0.059 Uiso 1 1 calc R . .
C3 C 0.22641(14) 0.5745(3) 0.58868(19) 0.0408(10) Uani 1 1 d . . .
H3A H 0.1975 0.5961 0.5570 0.049 Uiso 1 1 calc R . .
H3B H 0.2348 0.5284 0.5676 0.049 Uiso 1 1 calc R . .
C4 C 0.25749(14) 0.6540(3) 0.6122(2) 0.0410(10) Uani 1 1 d . . .
H4A H 0.2561 0.6855 0.5751 0.049 Uiso 1 1 calc R . .
H4B H 0.2500 0.6982 0.6355 0.049 Uiso 1 1 calc R . .
C5 C 0.33031(14) 0.6924(3) 0.6887(2) 0.0387(9) Uani 1 1 d . . .
H5A H 0.3250 0.7191 0.7213 0.046 Uiso 1 1 calc R . .
H5B H 0.3267 0.7409 0.6580 0.046 Uiso 1 1 calc R . .
C6 C 0.37566(14) 0.6549(3) 0.7215(2) 0.0392(9) Uani 1 1 d . . .
H6A H 0.3803 0.6263 0.6888 0.047 Uiso 1 1 calc R . .
H6B H 0.3960 0.7058 0.7413 0.047 Uiso 1 1 calc R . .
C7 C 0.42654(13) 0.5452(3) 0.8011(2) 0.0403(9) Uani 1 1 d . . .
H7A H 0.4484 0.5923 0.8251 0.048 Uiso 1 1 calc R . .
H7B H 0.4308 0.5217 0.7666 0.048 Uiso 1 1 calc R . .
C8 C 0.43197(13) 0.4673(3) 0.8467(2) 0.0408(10) Uani 1 1 d . . .
H8A H 0.4612 0.4427 0.8674 0.049 Uiso 1 1 calc R . .
H8B H 0.4271 0.4899 0.8808 0.049 Uiso 1 1 calc R . .
C9 C 0.40529(13) 0.3192(3) 0.84942(19) 0.0375(9) Uani 1 1 d . . .
H9A H 0.4052 0.3404 0.8880 0.045 Uiso 1 1 calc R . .
H9B H 0.4325 0.2873 0.8638 0.045 Uiso 1 1 calc R . .
C10 C 0.36819(13) 0.2539(3) 0.8108(2) 0.0377(9) Uani 1 1 d . . .
H10A H 0.3666 0.2369 0.7701 0.045 Uiso 1 1 calc R . .
H10B H 0.3722 0.1977 0.8358 0.045 Uiso 1 1 calc R . .
C11 C 0.29381(14) 0.2374(3) 0.7748(2) 0.0438(10) Uani 1 1 d . . .
H11A H 0.2997 0.1925 0.8088 0.053 Uiso 1 1 calc R . .
H11B H 0.2894 0.2039 0.7364 0.053 Uiso 1 1 calc R . .
C12 C 0.25414(14) 0.2921(3) 0.7579(2) 0.0434(10) Uani 1 1 d . . .
H12A H 0.2309 0.2500 0.7501 0.052 Uiso 1 1 calc R . .
H12B H 0.2601 0.3319 0.7945 0.052 Uiso 1 1 calc R . .
C21 C 0.42313(11) 0.6130(3) 1.04410(18) 0.0293(8) Uani 1 1 d . . .
C22 C 0.44011(13) 0.6498(3) 1.10662(19) 0.0378(9) Uani 1 1 d . . .
H22A H 0.4382 0.7133 1.1118 0.045 Uiso 1 1 calc R . .
C23 C 0.46002(15) 0.5925(4) 1.1616(2) 0.0518(12) Uani 1 1 d . . .
H23A H 0.4706 0.6175 1.2032 0.062 Uiso 1 1 calc R . .
C24 C 0.46412(14) 0.4984(4) 1.1544(2) 0.0502(12) Uani 1 1 d . . .
H24A H 0.4773 0.4600 1.1911 0.060 Uiso 1 1 calc R . .
C25 C 0.44873(13) 0.4618(3) 1.0930(2) 0.0409(10) Uani 1 1 d . . .
H25A H 0.4522 0.3988 1.0885 0.049 Uiso 1 1 calc R . .
C26 C 0.42805(12) 0.5176(3) 1.03788(19) 0.0316(8) Uani 1 1 d . . .
H26A H 0.4174 0.4917 0.9965 0.038 Uiso 1 1 calc R . .
C31 C 0.42987(12) 0.7109(2) 0.94578(18) 0.0281(8) Uani 1 1 d . . .
C32 C 0.47325(13) 0.6884(3) 0.9836(2) 0.0393(9) Uani 1 1 d . . .
H32A H 0.4828 0.6516 1.0207 0.047 Uiso 1 1 calc R . .
C33 C 0.50292(14) 0.7200(4) 0.9671(2) 0.0494(11) Uani 1 1 d . . .
H33A H 0.5320 0.7043 0.9933 0.059 Uiso 1 1 calc R . .
C34 C 0.48955(15) 0.7738(3) 0.9126(2) 0.0491(12) Uani 1 1 d . . .
H34A H 0.5095 0.7952 0.9019 0.059 Uiso 1 1 calc R . .
C35 C 0.44609(14) 0.7965(3) 0.8733(2) 0.0432(10) Uani 1 1 d . . .
H35A H 0.4367 0.8333 0.8363 0.052 Uiso 1 1 calc R . .
C36 C 0.41662(13) 0.7640(3) 0.8897(2) 0.0358(9) Uani 1 1 d . . .
H36A H 0.3874 0.7780 0.8626 0.043 Uiso 1 1 calc R . .
C41 C 0.38644(11) 0.7916(2) 1.00377(17) 0.0266(7) Uani 1 1 d . . .
C42 C 0.41456(13) 0.8660(3) 1.0163(2) 0.0373(9) Uani 1 1 d . . .
H42A H 0.4356 0.8612 1.0049 0.045 Uiso 1 1 calc R . .
C43 C 0.41168(14) 0.9470(3) 1.0455(2) 0.0424(10) Uani 1 1 d . . .
H43A H 0.4305 0.9960 1.0531 0.051 Uiso 1 1 calc R . .
C44 C 0.38120(14) 0.9549(3) 1.0631(2) 0.0393(9) Uani 1 1 d . . .
H44A H 0.3795 1.0090 1.0831 0.047 Uiso 1 1 calc R . .
C45 C 0.35286(13) 0.8820(3) 1.0510(2) 0.0347(9) Uani 1 1 d . . .
H45A H 0.3323 0.8871 1.0633 0.042 Uiso 1 1 calc R . .
C46 C 0.35509(12) 0.8020(3) 1.02100(19) 0.0311(8) Uani 1 1 d . . .
H46A H 0.3354 0.7542 1.0121 0.037 Uiso 1 1 calc R . .
C51 C 0.24850(12) 0.4885(2) 0.90393(18) 0.0285(8) Uani 1 1 d . . .
C52 C 0.21934(12) 0.5269(3) 0.84406(19) 0.0366(9) Uani 1 1 d . . .
H52A H 0.2291 0.5679 0.8242 0.044 Uiso 1 1 calc R . .
C53 C 0.17529(13) 0.5049(3) 0.8127(2) 0.0455(11) Uani 1 1 d . . .
H53A H 0.1559 0.5306 0.7720 0.055 Uiso 1 1 calc R . .
C54 C 0.16069(14) 0.4449(3) 0.8424(2) 0.0456(11) Uani 1 1 d . . .
H54A H 0.1315 0.4296 0.8216 0.055 Uiso 1 1 calc R . .
C55 C 0.18957(15) 0.4080(3) 0.9028(2) 0.0433(10) Uani 1 1 d . . .
H55A H 0.1796 0.3689 0.9233 0.052 Uiso 1 1 calc R . .
C56 C 0.23312(13) 0.4280(3) 0.9334(2) 0.0342(8) Uani 1 1 d . . .
H56A H 0.2524 0.4013 0.9738 0.041 Uiso 1 1 calc R . .
C61 C 0.33195(12) 0.4072(2) 0.98029(18) 0.0278(7) Uani 1 1 d . . .
C62 C 0.34039(13) 0.3672(3) 1.03943(19) 0.0334(8) Uani 1 1 d . . .
H62A H 0.3311 0.3970 1.0647 0.040 Uiso 1 1 calc R . .
C63 C 0.36237(13) 0.2837(3) 1.0607(2) 0.0354(9) Uani 1 1 d . . .
H63A H 0.3690 0.2598 1.1012 0.043 Uiso 1 1 calc R . .
C64 C 0.37448(13) 0.2355(3) 1.0228(2) 0.0359(9) Uani 1 1 d . . .
H64A H 0.3894 0.1795 1.0375 0.043 Uiso 1 1 calc R . .
C65 C 0.36415(13) 0.2715(3) 0.9624(2) 0.0354(9) Uani 1 1 d . . .
H65A H 0.3708 0.2380 0.9353 0.042 Uiso 1 1 calc R . .
C66 C 0.34393(13) 0.3572(3) 0.94202(19) 0.0309(8) Uani 1 1 d . . .
H66A H 0.3383 0.3816 0.9022 0.037 Uiso 1 1 calc R . .
C71 C 0.30873(12) 0.5744(2) 1.02104(17) 0.0266(7) Uani 1 1 d . . .
C72 C 0.34645(12) 0.5729(3) 1.08275(18) 0.0292(8) Uani 1 1 d . . .
H72A H 0.3708 0.5421 1.0882 0.035 Uiso 1 1 calc R . .
C73 C 0.34844(13) 0.6164(3) 1.13629(19) 0.0335(8) Uani 1 1 d . . .
H73A H 0.3738 0.6141 1.1772 0.040 Uiso 1 1 calc R . .
C74 C 0.31252(13) 0.6633(3) 1.12870(19) 0.0357(9) Uani 1 1 d . . .
H74A H 0.3136 0.6920 1.1645 0.043 Uiso 1 1 calc R . .
C75 C 0.27528(13) 0.6673(3) 1.06784(19) 0.0342(8) Uani 1 1 d . . .
H75A H 0.2514 0.6998 1.0625 0.041 Uiso 1 1 calc R . .
C76 C 0.27313(12) 0.6229(2) 1.01419(19) 0.0287(8) Uani 1 1 d . . .
H76A H 0.2477 0.6257 0.9734 0.034 Uiso 1 1 calc R . .
O1S O 0.44044(11) 0.1024(2) 0.82907(18) 0.0551(8) Uani 1 1 d . . .
C1S C 0.4654(2) 0.1352(5) 0.8036(3) 0.0743(17) Uani 1 1 d . . .
H1SA H 0.4834 0.0852 0.8036 0.089 Uiso 1 1 calc R . .
H1SB H 0.4843 0.1844 0.8316 0.089 Uiso 1 1 calc R . .
C3S C 0.4645(2) 0.0688(5) 0.8930(3) 0.0747(17) Uani 1 1 d . . .
H3SA H 0.4846 0.1166 0.9210 0.090 Uiso 1 1 calc R . .
H3SB H 0.4814 0.0158 0.8939 0.090 Uiso 1 1 calc R . .
C4S C 0.4370(2) 0.0408(5) 0.9193(4) 0.086(2) Uani 1 1 d . . .
H4SA H 0.4550 0.0182 0.9634 0.129 Uiso 1 1 calc R . .
H4SB H 0.4176 -0.0075 0.8924 0.129 Uiso 1 1 calc R . .
H4SC H 0.4207 0.0933 0.9194 0.129 Uiso 1 1 calc R . .
C2S C 0.4381(3) 0.1705(7) 0.7368(4) 0.113(3) Uani 1 1 d . . .
H2SA H 0.4561 0.1937 0.7211 0.170 Uiso 1 1 calc R . .
H2SB H 0.4201 0.2198 0.7367 0.170 Uiso 1 1 calc R . .
H2SC H 0.4201 0.1213 0.7087 0.170 Uiso 1 1 calc R . .
H1IR H 0.3556(15) 0.526(3) 0.882(2) 0.053(13) Uiso 1 1 d . . .
H2IR H 0.2959(12) 0.696(3) 0.8865(18) 0.028(10) Uiso 1 1 d . . .
H3IR H 0.3331(13) 0.664(3) 0.839(2) 0.039(11) Uiso 1 1 d . . .
H4IR H 0.2900(11) 0.575(2) 0.8263(17) 0.021(9) Uiso 1 1 d . . .
H1N H 0.2333(14) 0.315(3) 0.668(2) 0.042(13) Uiso 1 1 d . . .
H4N H 0.3822(13) 0.611(3) 0.800(2) 0.023(10) Uiso 1 1 d . . .
O2S O 0.5459(4) 0.8363(9) 0.8004(9) 0.174(8) Uani 0.50 1 d PDU A -1
C5S C 0.5171(10) 0.7544(17) 0.7706(18) 0.106(8) Uani 0.50 1 d PDU A -1
H5S1 H 0.5289 0.7141 0.7509 0.127 Uiso 0.50 1 calc PR A -1
H5S2 H 0.5159 0.7195 0.8044 0.127 Uiso 0.50 1 calc PR A -1
C6S C 0.4735(9) 0.7836(18) 0.7205(15) 0.099(7) Uani 0.50 1 d PDU A -1
H6S1 H 0.4520 0.7545 0.7276 0.119 Uiso 0.50 1 calc PR A -1
H6S2 H 0.4675 0.7673 0.6770 0.119 Uiso 0.50 1 calc PR A -1
C7S C 0.4731(8) 0.894(2) 0.7284(18) 0.123(7) Uani 0.50 1 d PDU A -1
H7S1 H 0.4688 0.9266 0.6898 0.148 Uiso 0.50 1 calc PR A -1
H7S2 H 0.4517 0.9138 0.7389 0.148 Uiso 0.50 1 calc PR A -1
C8S C 0.5156(7) 0.9031(17) 0.782(2) 0.154(11) Uani 0.50 1 d PDU A -1
H8S1 H 0.5275 0.9584 0.7736 0.184 Uiso 0.50 1 calc PR A -1
H8S2 H 0.5132 0.9165 0.8198 0.184 Uiso 0.50 1 calc PR A -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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H4IR Ir1 H3IR 78(2) . . ?
H4IR Ir1 H1IR 86(2) . . ?
H3IR Ir1 H1IR 87(2) . . ?
H4IR Ir1 H2IR 87.3(18) . . ?
H3IR Ir1 H2IR 87(2) . . ?
H1IR Ir1 H2IR 171(2) . . ?
H4IR Ir1 P1 165.3(13) . . ?
H3IR Ir1 P1 87.7(15) . . ?
H1IR Ir1 P1 91.6(16) . . ?
H2IR Ir1 P1 94.1(13) . . ?
H4IR Ir1 P2 90.7(13) . . ?
H3IR Ir1 P2 168.2(15) . . ?
H1IR Ir1 P2 95.0(16) . . ?
H2IR Ir1 P2 90.0(13) . . ?
P1 Ir1 P2 103.91(4) . . ?
H4IR Ir1 K1 42.6(13) . . ?
H3IR Ir1 K1 63.0(15) . . ?
H1IR Ir1 K1 47.8(16) . . ?
H2IR Ir1 K1 123.7(13) . . ?
P1 Ir1 K1 127.82(3) . . ?
P2 Ir1 K1 109.92(3) . . ?
H4IR K1 O6 104.2(7) . . ?
H4IR K1 N4 97.4(7) . . ?
O6 K1 N4 115.23(9) . . ?
H4IR K1 O3 101.1(7) . . ?
O6 K1 O3 154.72(8) . . ?
N4 K1 O3 61.75(9) . . ?
H4IR K1 O2 84.0(7) . . ?
O6 K1 O2 122.85(9) . . ?
N4 K1 O2 119.62(10) . . ?
O3 K1 O2 58.88(8) . . ?
H4IR K1 H1IR 44.7(11) . . ?
O6 K1 H1IR 81.7(9) . . ?
N4 K1 H1IR 72.8(9) . . ?
O3 K1 H1IR 118.0(9) . . ?
O2 K1 H1IR 128.5(9) . . ?
H4IR K1 N1 94.7(7) . . ?
O6 K1 N1 61.71(10) . . ?
N4 K1 N1 167.87(10) . . ?
O3 K1 N1 115.37(10) . . ?
O2 K1 N1 61.27(10) . . ?
H1IR K1 N1 116.8(9) . . ?
H4IR K1 H4N 81.9(11) . . ?
O6 K1 H4N 117.0(8) . . ?
N4 K1 H4N 15.7(8) . . ?
O3 K1 H4N 67.6(8) . . ?
O2 K1 H4N 120.2(8) . . ?
H1IR K1 H4N 59.2(12) . . ?
N1 K1 H4N 176.0(8) . . ?
H4IR K1 O5 117.0(7) . . ?
O6 K1 O5 57.64(7) . . ?
N4 K1 O5 58.06(9) . . ?
O3 K1 O5 110.81(8) . . ?
O2 K1 O5 158.87(8) . . ?
H1IR K1 O5 72.3(9) . . ?
N1 K1 O5 116.17(10) . . ?
H4N K1 O5 64.0(7) . . ?
H4IR K1 C74 166.1(7) . 6_565 ?
O6 K1 C74 72.96(9) . 6_565 ?
N4 K1 C74 96.03(10) . 6_565 ?
O3 K1 C74 82.26(9) . 6_565 ?
O2 K1 C74 86.38(9) . 6_565 ?
H1IR K1 C74 144.7(9) . 6_565 ?
N1 K1 C74 71.84(10) . 6_565 ?
H4N K1 C74 111.7(8) . 6_565 ?
O5 K1 C74 73.48(9) . 6_565 ?
H4IR K1 C1 78.0(7) . . ?
O6 K1 C1 83.18(10) . . ?
N4 K1 C1 161.56(11) . . ?
O3 K1 C1 101.28(11) . . ?
O2 K1 C1 42.56(10) . . ?
H1IR K1 C1 113.1(9) . . ?
N1 K1 C1 24.29(11) . . ?
H4N K1 C1 154.6(8) . . ?
O5 K1 C1 139.91(10) . . ?
C74 K1 C1 88.17(11) 6_565 . ?
H4IR K1 C12 86.6(7) . . ?
O6 K1 C12 42.76(10) . . ?
N4 K1 C12 157.50(11) . . ?
O3 K1 C12 139.32(10) . . ?
O2 K1 C12 82.77(10) . . ?
H1IR K1 C12 95.6(9) . . ?
N1 K1 C12 24.05(10) . . ?
H4N K1 C12 152.7(8) . . ?
O5 K1 C12 100.38(10) . . ?
C74 K1 C12 82.29(10) 6_565 . ?
C1 K1 C12 40.86(11) . . ?
C21 P1 C41 99.89(17) . . ?
C21 P1 C31 100.77(17) . . ?
C41 P1 C31 99.18(16) . . ?
C21 P1 Ir1 116.47(13) . . ?
C41 P1 Ir1 120.09(12) . . ?
C31 P1 Ir1 116.98(12) . . ?
C71 P2 C51 97.63(16) . . ?
C71 P2 C61 101.96(16) . . ?
C51 P2 C61 99.85(17) . . ?
C71 P2 Ir1 118.69(11) . . ?
C51 P2 Ir1 115.67(12) . . ?
C61 P2 Ir1 119.30(12) . . ?
H1N N1 C12 110(3) . . ?
H1N N1 C1 108(3) . . ?
C12 N1 C1 113.1(3) . . ?
H1N N1 K1 123(3) . . ?
C12 N1 K1 102.0(2) . . ?
C1 N1 K1 101.7(2) . . ?
C3 O2 C2 112.5(3) . . ?
C3 O2 K1 113.5(2) . . ?
C2 O2 K1 116.1(3) . . ?
C4 O3 C5 112.1(3) . . ?
C4 O3 K1 117.7(2) . . ?
C5 O3 K1 109.1(2) . . ?
H4N N4 C7 108(3) . . ?
H4N N4 C6 109(3) . . ?
C7 N4 C6 112.8(3) . . ?
H4N N4 K1 88(3) . . ?
C7 N4 K1 121.0(2) . . ?
C6 N4 K1 114.5(2) . . ?
C9 O5 C8 111.7(3) . . ?
C9 O5 K1 110.7(2) . . ?
C8 O5 K1 108.3(2) . . ?
C10 O6 C11 113.0(3) . . ?
C10 O6 K1 120.8(2) . . ?
C11 O6 K1 116.7(2) . . ?
N1 C1 C2 110.5(4) . . ?
N1 C1 K1 54.03(19) . . ?
C2 C1 K1 86.5(2) . . ?
O2 C2 C1 108.2(3) . . ?
O2 C3 C4 108.1(3) . . ?
O3 C4 C3 109.0(3) . . ?
O3 C5 C6 109.9(3) . . ?
N4 C6 C5 112.1(3) . . ?
N4 C7 C8 111.3(3) . . ?
O5 C8 C7 108.6(3) . . ?
O5 C9 C10 109.4(3) . . ?
O6 C10 C9 108.1(3) . . ?
O6 C11 C12 109.2(3) . . ?
N1 C12 C11 110.6(3) . . ?
N1 C12 K1 53.91(19) . . ?
C11 C12 K1 84.5(2) . . ?
C22 C21 C26 118.5(4) . . ?
C22 C21 P1 123.6(3) . . ?
C26 C21 P1 117.6(3) . . ?
C21 C22 C23 120.7(4) . . ?
C24 C23 C22 119.9(4) . . ?
C25 C24 C23 119.9(4) . . ?
C24 C25 C26 120.7(4) . . ?
C25 C26 C21 120.3(4) . . ?
C32 C31 C36 117.8(3) . . ?
C32 C31 P1 123.5(3) . . ?
C36 C31 P1 118.6(3) . . ?
C31 C32 C33 121.1(4) . . ?
C34 C33 C32 120.5(4) . . ?
C33 C34 C35 119.6(4) . . ?
C34 C35 C36 119.6(4) . . ?
C35 C36 C31 121.4(4) . . ?
C46 C41 C42 117.7(3) . . ?
C46 C41 P1 118.2(3) . . ?
C42 C41 P1 124.1(3) . . ?
C43 C42 C41 121.1(4) . . ?
C44 C43 C42 120.2(4) . . ?
C43 C44 C45 119.7(4) . . ?
C46 C45 C44 120.3(4) . . ?
C45 C46 C41 120.9(3) . . ?
C52 C51 C56 118.7(4) . . ?
C52 C51 P2 121.2(3) . . ?
C56 C51 P2 119.9(3) . . ?
C51 C52 C53 120.8(4) . . ?
C54 C53 C52 119.7(4) . . ?
C55 C54 C53 119.7(4) . . ?
C54 C55 C56 120.8(4) . . ?
C55 C56 C51 120.3(4) . . ?
C66 C61 C62 117.6(3) . . ?
C66 C61 P2 116.8(3) . . ?
C62 C61 P2 125.6(3) . . ?
C63 C62 C61 120.8(4) . . ?
C64 C63 C62 120.9(4) . . ?
C63 C64 C65 119.0(4) . . ?
C66 C65 C64 120.4(4) . . ?
C65 C66 C61 121.1(4) . . ?
C72 C71 C76 118.0(3) . . ?
C72 C71 P2 121.8(3) . . ?
C76 C71 P2 120.1(3) . . ?
C73 C72 C71 121.3(4) . . ?
C74 C73 C72 119.9(4) . . ?
C75 C74 C73 119.6(4) . . ?
C75 C74 K1 117.2(3) . 6_566 ?
C73 C74 K1 90.4(2) . 6_566 ?
C74 C75 C76 120.5(4) . . ?
C75 C76 C71 120.7(4) . . ?
C3S O1S C1S 114.3(4) . . ?
O1S C1S C2S 111.4(5) . . ?
O1S C3S C4S 112.5(5) . . ?
Ir1 H1IR H4N 102(2) . . ?
Ir1 H1IR K1 107(2) . . ?
H4N H1IR K1 61.1(12) . . ?
Ir1 H4IR K1 115.7(17) . . ?
N1 H1N H2IR 152(4) . 4_546 ?
N4 H4N H1IR 127(3) . . ?
N4 H4N K1 77(3) . . ?
H1IR H4N K1 59.7(12) . . ?
C8S O2S C5S 99(2) . . ?
C6S C5S O2S 111(3) . . ?
C5S C6S C7S 105(2) . . ?
C8S C7S C6S 97(3) . . ?
O2S C8S C7S 123(3) . . ?
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 H4IR 1.51(3) . ?
Ir1 H3IR 1.54(4) . ?
Ir1 H1IR 1.64(5) . ?
Ir1 H2IR 1.66(4) . ?
Ir1 P1 2.2594(13) . ?
Ir1 P2 2.2837(9) . ?
Ir1 K1 3.6913(10) . ?
K1 H4IR 2.77(3) . ?
K1 O6 2.794(3) . ?
K1 N4 2.827(3) . ?
K1 O3 2.835(3) . ?
K1 O2 2.846(3) . ?
K1 H1IR 2.86(5) . ?
K1 N1 2.883(4) . ?
K1 H4N 2.90(4) . ?
K1 O5 3.036(3) . ?
K1 C74 3.475(4) 6_565 ?
K1 C1 3.488(4) . ?
K1 C12 3.489(4) . ?
P1 C21 1.842(4) . ?
P1 C41 1.846(4) . ?
P1 C31 1.854(4) . ?
P2 C71 1.845(4) . ?
P2 C51 1.856(4) . ?
P2 C61 1.858(4) . ?
N1 H1N 0.81(5) . ?
N1 C12 1.454(6) . ?
N1 C1 1.465(6) . ?
O2 C3 1.425(5) . ?
O2 C2 1.437(5) . ?
O3 C4 1.421(5) . ?
O3 C5 1.425(5) . ?
N4 H4N 0.79(4) . ?
N4 C7 1.447(5) . ?
N4 C6 1.458(5) . ?
O5 C9 1.417(5) . ?
O5 C8 1.426(5) . ?
O6 C10 1.414(5) . ?
O6 C11 1.425(5) . ?
C1 C2 1.496(7) . ?
C3 C4 1.493(6) . ?
C5 C6 1.502(6) . ?
C7 C8 1.502(6) . ?
C9 C10 1.499(6) . ?
C11 C12 1.495(6) . ?
C21 C22 1.389(5) . ?
C21 C26 1.403(5) . ?
C22 C23 1.392(6) . ?
C23 C24 1.383(7) . ?
C24 C25 1.372(6) . ?
C25 C26 1.383(5) . ?
C31 C32 1.380(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.392(6) . ?
C33 C34 1.367(7) . ?
C34 C35 1.386(6) . ?
C35 C36 1.388(5) . ?
C41 C46 1.395(5) . ?
C41 C42 1.397(5) . ?
C42 C43 1.388(5) . ?
C43 C44 1.368(6) . ?
C44 C45 1.387(6) . ?
C45 C46 1.380(5) . ?
C51 C52 1.375(5) . ?
C51 C56 1.400(5) . ?
C52 C53 1.398(5) . ?
C53 C54 1.382(6) . ?
C54 C55 1.373(7) . ?
C55 C56 1.378(6) . ?
C61 C66 1.393(5) . ?
C61 C62 1.401(5) . ?
C62 C63 1.383(5) . ?
C63 C64 1.377(5) . ?
C64 C65 1.386(5) . ?
C65 C66 1.386(5) . ?
C71 C72 1.394(5) . ?
C71 C76 1.395(5) . ?
C72 C73 1.388(5) . ?
C73 C74 1.387(6) . ?
C74 C75 1.376(6) . ?
C74 K1 3.475(4) 6_566 ?
C75 C76 1.393(5) . ?
O1S C3S 1.392(7) . ?
O1S C1S 1.400(6) . ?
C1S C2S 1.463(9) . ?
C3S C4S 1.477(8) . ?
H1IR H4N 2.85(6) . ?
H1N H2IR 2.08(6) 4_546 ?
O2S C8S 1.35(2) . ?
O2S C5S 1.49(2) . ?
C5S C6S 1.46(3) . ?
C6S C7S 1.60(4) . ?
C7S C8S 1.40(2) . ?
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
H4IR Ir1 P1 C21 -141(5) . . . . ?
H3IR Ir1 P1 C21 -149.2(15) . . . . ?
H1IR Ir1 P1 C21 -62.5(16) . . . . ?
H2IR Ir1 P1 C21 124.0(13) . . . . ?
P2 Ir1 P1 C21 32.97(13) . . . . ?
K1 Ir1 P1 C21 -96.56(13) . . . . ?
H4IR Ir1 P1 C41 98(5) . . . . ?
H3IR Ir1 P1 C41 90.1(15) . . . . ?
H1IR Ir1 P1 C41 176.8(16) . . . . ?
H2IR Ir1 P1 C41 3.3(13) . . . . ?
P2 Ir1 P1 C41 -87.72(14) . . . . ?
K1 Ir1 P1 C41 142.75(13) . . . . ?
H4IR Ir1 P1 C31 -22(5) . . . . ?
H3IR Ir1 P1 C31 -30.0(15) . . . . ?
H1IR Ir1 P1 C31 56.7(16) . . . . ?
H2IR Ir1 P1 C31 -116.8(13) . . . . ?
P2 Ir1 P1 C31 152.15(14) . . . . ?
K1 Ir1 P1 C31 22.62(14) . . . . ?
H4IR Ir1 P2 C71 -137.8(13) . . . . ?
H3IR Ir1 P2 C71 -126(7) . . . . ?
H1IR Ir1 P2 C71 136.6(16) . . . . ?
H2IR Ir1 P2 C71 -50.5(13) . . . . ?
P1 Ir1 P2 C71 43.70(14) . . . . ?
K1 Ir1 P2 C71 -176.69(14) . . . . ?
H4IR Ir1 P2 C51 -22.3(13) . . . . ?
H3IR Ir1 P2 C51 -10(7) . . . . ?
H1IR Ir1 P2 C51 -107.9(16) . . . . ?
H2IR Ir1 P2 C51 65.1(13) . . . . ?
P1 Ir1 P2 C51 159.23(13) . . . . ?
K1 Ir1 P2 C51 -61.16(13) . . . . ?
H4IR Ir1 P2 C61 96.9(13) . . . . ?
H3IR Ir1 P2 C61 109(7) . . . . ?
H1IR Ir1 P2 C61 11.3(16) . . . . ?
H2IR Ir1 P2 C61 -175.8(13) . . . . ?
P1 Ir1 P2 C61 -81.61(14) . . . . ?
K1 Ir1 P2 C61 58.00(14) . . . . ?
H4IR K1 N1 H1N 166(4) . . . . ?
O6 K1 N1 H1N -90(4) . . . . ?
N4 K1 N1 H1N -12(4) . . . . ?
O3 K1 N1 H1N 62(4) . . . . ?
O2 K1 N1 H1N 86(4) . . . . ?
H1IR K1 N1 H1N -153(4) . . . . ?
H4N K1 N1 H1N -162(11) . . . . ?
O5 K1 N1 H1N -70(4) . . . . ?
C74 K1 N1 H1N -10(4) 6_565 . . . ?
C1 K1 N1 H1N 120(4) . . . . ?
C12 K1 N1 H1N -123(4) . . . . ?
H4IR K1 N1 C12 -70.7(8) . . . . ?
O6 K1 N1 C12 32.9(2) . . . . ?
N4 K1 N1 C12 111.3(5) . . . . ?
O3 K1 N1 C12 -175.3(2) . . . . ?
O2 K1 N1 C12 -151.2(3) . . . . ?
H1IR K1 N1 C12 -30.0(10) . . . . ?
H4N K1 N1 C12 -39(11) . . . . ?
O5 K1 N1 C12 52.5(3) . . . . ?
C74 K1 N1 C12 112.9(3) 6_565 . . . ?
C1 K1 N1 C12 -117.0(4) . . . . ?
H4IR K1 N1 C1 46.3(8) . . . . ?
O6 K1 N1 C1 149.8(3) . . . . ?
N4 K1 N1 C1 -131.7(5) . . . . ?
O3 K1 N1 C1 -58.4(3) . . . . ?
O2 K1 N1 C1 -34.2(2) . . . . ?
H1IR K1 N1 C1 87.0(10) . . . . ?
H4N K1 N1 C1 78(11) . . . . ?
O5 K1 N1 C1 169.5(2) . . . . ?
C74 K1 N1 C1 -130.2(3) 6_565 . . . ?
C12 K1 N1 C1 117.0(4) . . . . ?
H4IR K1 O2 C3 131.5(8) . . . . ?
O6 K1 O2 C3 -125.6(2) . . . . ?
N4 K1 O2 C3 36.3(3) . . . . ?
O3 K1 O2 C3 24.6(2) . . . . ?
H1IR K1 O2 C3 127.4(12) . . . . ?
N1 K1 O2 C3 -129.8(3) . . . . ?
H4N K1 O2 C3 54.5(10) . . . . ?
O5 K1 O2 C3 -41.1(4) . . . . ?
C74 K1 O2 C3 -58.5(3) 6_565 . . . ?
C1 K1 O2 C3 -149.8(3) . . . . ?
C12 K1 O2 C3 -141.2(3) . . . . ?
H4IR K1 O2 C2 -95.9(8) . . . . ?
O6 K1 O2 C2 7.1(3) . . . . ?
N4 K1 O2 C2 169.0(3) . . . . ?
O3 K1 O2 C2 157.3(3) . . . . ?
H1IR K1 O2 C2 -99.9(12) . . . . ?
N1 K1 O2 C2 2.9(3) . . . . ?
H4N K1 O2 C2 -172.8(10) . . . . ?
O5 K1 O2 C2 91.6(3) . . . . ?
C74 K1 O2 C2 74.1(3) 6_565 . . . ?
C1 K1 O2 C2 -17.1(3) . . . . ?
C12 K1 O2 C2 -8.5(3) . . . . ?
H4IR K1 O3 C4 -66.1(8) . . . . ?
O6 K1 O3 C4 111.7(3) . . . . ?
N4 K1 O3 C4 -158.6(3) . . . . ?
O2 K1 O3 C4 9.8(2) . . . . ?
H1IR K1 O3 C4 -110.4(11) . . . . ?
N1 K1 O3 C4 34.6(3) . . . . ?
H4N K1 O3 C4 -142.4(9) . . . . ?
O5 K1 O3 C4 169.2(2) . . . . ?
C74 K1 O3 C4 100.2(3) 6_565 . . . ?
C1 K1 O3 C4 13.7(3) . . . . ?
C12 K1 O3 C4 31.7(3) . . . . ?
H4IR K1 O3 C5 63.2(8) . . . . ?
O6 K1 O3 C5 -119.1(3) . . . . ?
N4 K1 O3 C5 -29.4(2) . . . . ?
O2 K1 O3 C5 139.1(2) . . . . ?
H1IR K1 O3 C5 18.9(10) . . . . ?
N1 K1 O3 C5 163.9(2) . . . . ?
H4N K1 O3 C5 -13.2(9) . . . . ?
O5 K1 O3 C5 -61.5(2) . . . . ?
C74 K1 O3 C5 -130.5(2) 6_565 . . . ?
C1 K1 O3 C5 142.9(2) . . . . ?
C12 K1 O3 C5 160.9(2) . . . . ?
H4IR K1 N4 H4N 9(3) . . . . ?
O6 K1 N4 H4N -100(3) . . . . ?
O3 K1 N4 H4N 108(3) . . . . ?
O2 K1 N4 H4N 97(3) . . . . ?
H1IR K1 N4 H4N -28(3) . . . . ?
N1 K1 N4 H4N -173(3) . . . . ?
O5 K1 N4 H4N -108(3) . . . . ?
C74 K1 N4 H4N -174(3) 6_565 . . . ?
C1 K1 N4 H4N 83(3) . . . . ?
C12 K1 N4 H4N -90(3) . . . . ?
H4IR K1 N4 C7 118.8(8) . . . . ?
O6 K1 N4 C7 9.3(3) . . . . ?
O3 K1 N4 C7 -142.5(3) . . . . ?
O2 K1 N4 C7 -153.9(3) . . . . ?
H1IR K1 N4 C7 81.0(10) . . . . ?
N1 K1 N4 C7 -63.2(6) . . . . ?
H4N K1 N4 C7 109(3) . . . . ?
O5 K1 N4 C7 1.6(3) . . . . ?
C74 K1 N4 C7 -64.7(3) 6_565 . . . ?
C1 K1 N4 C7 -167.1(3) . . . . ?
C12 K1 N4 C7 19.7(5) . . . . ?
H4IR K1 N4 C6 -100.8(8) . . . . ?
O6 K1 N4 C6 149.7(3) . . . . ?
O3 K1 N4 C6 -2.1(2) . . . . ?
O2 K1 N4 C6 -13.5(3) . . . . ?
H1IR K1 N4 C6 -138.6(10) . . . . ?
N1 K1 N4 C6 77.2(6) . . . . ?
H4N K1 N4 C6 -110(3) . . . . ?
O5 K1 N4 C6 142.0(3) . . . . ?
C74 K1 N4 C6 75.7(3) 6_565 . . . ?
C1 K1 N4 C6 -26.7(5) . . . . ?
C12 K1 N4 C6 160.1(3) . . . . ?
H4IR K1 O5 C9 71.4(8) . . . . ?
O6 K1 O5 C9 -18.7(2) . . . . ?
N4 K1 O5 C9 153.0(3) . . . . ?
O3 K1 O5 C9 -173.5(2) . . . . ?
O2 K1 O5 C9 -116.9(3) . . . . ?
H1IR K1 O5 C9 72.5(10) . . . . ?
N1 K1 O5 C9 -39.2(2) . . . . ?
H4N K1 O5 C9 136.3(10) . . . . ?
C74 K1 O5 C9 -98.7(2) 6_565 . . . ?
C1 K1 O5 C9 -32.6(3) . . . . ?
C12 K1 O5 C9 -20.1(2) . . . . ?
H4IR K1 O5 C8 -51.4(8) . . . . ?
O6 K1 O5 C8 -141.6(2) . . . . ?
N4 K1 O5 C8 30.1(2) . . . . ?
O3 K1 O5 C8 63.7(2) . . . . ?
O2 K1 O5 C8 120.3(3) . . . . ?
H1IR K1 O5 C8 -50.3(10) . . . . ?
N1 K1 O5 C8 -162.1(2) . . . . ?
H4N K1 O5 C8 13.4(9) . . . . ?
C74 K1 O5 C8 138.4(2) 6_565 . . . ?
C1 K1 O5 C8 -155.4(2) . . . . ?
C12 K1 O5 C8 -142.9(2) . . . . ?
H4IR K1 O6 C10 -130.0(8) . . . . ?
N4 K1 O6 C10 -24.5(3) . . . . ?
O3 K1 O6 C10 52.3(4) . . . . ?
O2 K1 O6 C10 138.1(2) . . . . ?
H1IR K1 O6 C10 -91.0(9) . . . . ?
N1 K1 O6 C10 142.3(3) . . . . ?
H4N K1 O6 C10 -42.0(10) . . . . ?
O5 K1 O6 C10 -16.8(2) . . . . ?
C74 K1 O6 C10 64.1(3) 6_565 . . . ?
C1 K1 O6 C10 154.3(3) . . . . ?
C12 K1 O6 C10 161.3(3) . . . . ?
H4IR K1 O6 C11 86.0(8) . . . . ?
N4 K1 O6 C11 -168.5(2) . . . . ?
O3 K1 O6 C11 -91.7(3) . . . . ?
O2 K1 O6 C11 -5.9(3) . . . . ?
H1IR K1 O6 C11 125.0(9) . . . . ?
N1 K1 O6 C11 -1.7(2) . . . . ?
H4N K1 O6 C11 174.0(10) . . . . ?
O5 K1 O6 C11 -160.8(3) . . . . ?
C74 K1 O6 C11 -79.8(3) 6_565 . . . ?
C1 K1 O6 C11 10.3(3) . . . . ?
C12 K1 O6 C11 17.3(2) . . . . ?
H1N N1 C1 C2 -61(3) . . . . ?
C12 N1 C1 C2 178.1(3) . . . . ?
K1 N1 C1 C2 69.4(3) . . . . ?
H1N N1 C1 K1 -130(3) . . . . ?
C12 N1 C1 K1 108.6(3) . . . . ?
H4IR K1 C1 N1 -132.6(8) . . . . ?
O6 K1 C1 N1 -26.5(2) . . . . ?
N4 K1 C1 N1 150.3(3) . . . . ?
O3 K1 C1 N1 128.3(2) . . . . ?
O2 K1 C1 N1 133.2(3) . . . . ?
H1IR K1 C1 N1 -104.4(10) . . . . ?
H4N K1 C1 N1 -170.8(19) . . . . ?
O5 K1 C1 N1 -14.7(3) . . . . ?
C74 K1 C1 N1 46.6(2) 6_565 . . . ?
C12 K1 C1 N1 -33.7(2) . . . . ?
H4IR K1 C1 C2 108.9(8) . . . . ?
O6 K1 C1 C2 -145.0(3) . . . . ?
N4 K1 C1 C2 31.8(5) . . . . ?
O3 K1 C1 C2 9.8(3) . . . . ?
O2 K1 C1 C2 14.7(2) . . . . ?
H1IR K1 C1 C2 137.1(10) . . . . ?
N1 K1 C1 C2 -118.5(4) . . . . ?
H4N K1 C1 C2 70.7(19) . . . . ?
O5 K1 C1 C2 -133.3(2) . . . . ?
C74 K1 C1 C2 -71.9(3) 6_565 . . . ?
C12 K1 C1 C2 -152.2(3) . . . . ?
C3 O2 C2 C1 162.3(3) . . . . ?
K1 O2 C2 C1 29.2(4) . . . . ?
N1 C1 C2 O2 -70.4(5) . . . . ?
K1 C1 C2 O2 -21.0(3) . . . . ?
C2 O2 C3 C4 169.8(3) . . . . ?
K1 O2 C3 C4 -55.8(4) . . . . ?
C5 O3 C4 C3 -169.0(3) . . . . ?
K1 O3 C4 C3 -41.2(4) . . . . ?
O2 C3 C4 O3 64.0(4) . . . . ?
C4 O3 C5 C6 -168.2(3) . . . . ?
K1 O3 C5 C6 59.5(3) . . . . ?
H4N N4 C6 C5 -64(3) . . . . ?
C7 N4 C6 C5 176.1(3) . . . . ?
K1 N4 C6 C5 32.5(4) . . . . ?
O3 C5 C6 N4 -63.8(4) . . . . ?
H4N N4 C7 C8 66(3) . . . . ?
C6 N4 C7 C8 -173.1(3) . . . . ?
K1 N4 C7 C8 -32.1(4) . . . . ?
C9 O5 C8 C7 178.7(3) . . . . ?
K1 O5 C8 C7 -59.1(3) . . . . ?
N4 C7 C8 O5 62.6(4) . . . . ?
C8 O5 C9 C10 171.0(3) . . . . ?
K1 O5 C9 C10 50.2(3) . . . . ?
C11 O6 C10 C9 -165.8(3) . . . . ?
K1 O6 C10 C9 49.0(4) . . . . ?
O5 C9 C10 O6 -66.0(4) . . . . ?
C10 O6 C11 C12 -176.7(3) . . . . ?
K1 O6 C11 C12 -30.0(4) . . . . ?
H1N N1 C12 C11 65(3) . . . . ?
C1 N1 C12 C11 -174.8(3) . . . . ?
K1 N1 C12 C11 -66.4(3) . . . . ?
H1N N1 C12 K1 131(3) . . . . ?
C1 N1 C12 K1 -108.4(3) . . . . ?
O6 C11 C12 N1 69.1(4) . . . . ?
O6 C11 C12 K1 21.0(3) . . . . ?
H4IR K1 C12 N1 109.6(8) . . . . ?
O6 K1 C12 N1 -135.3(3) . . . . ?
N4 K1 C12 N1 -149.2(3) . . . . ?
O3 K1 C12 N1 6.5(3) . . . . ?
O2 K1 C12 N1 25.2(2) . . . . ?
H1IR K1 C12 N1 153.4(9) . . . . ?
H4N K1 C12 N1 174.5(17) . . . . ?
O5 K1 C12 N1 -133.6(2) . . . . ?
C74 K1 C12 N1 -62.1(3) 6_565 . . . ?
C1 K1 C12 N1 34.1(2) . . . . ?
H4IR K1 C12 C11 -129.9(8) . . . . ?
O6 K1 C12 C11 -14.8(2) . . . . ?
N4 K1 C12 C11 -28.7(4) . . . . ?
O3 K1 C12 C11 127.0(2) . . . . ?
O2 K1 C12 C11 145.7(2) . . . . ?
H1IR K1 C12 C11 -86.1(9) . . . . ?
N1 K1 C12 C11 120.5(4) . . . . ?
H4N K1 C12 C11 -65.0(17) . . . . ?
O5 K1 C12 C11 -13.1(2) . . . . ?
C74 K1 C12 C11 58.4(2) 6_565 . . . ?
C1 K1 C12 C11 154.6(3) . . . . ?
C41 P1 C21 C22 -1.8(4) . . . . ?
C31 P1 C21 C22 99.6(3) . . . . ?
Ir1 P1 C21 C22 -132.7(3) . . . . ?
C41 P1 C21 C26 171.3(3) . . . . ?
C31 P1 C21 C26 -87.3(3) . . . . ?
Ir1 P1 C21 C26 40.4(3) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
P1 C21 C22 C23 170.5(3) . . . . ?
C21 C22 C23 C24 1.8(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
P1 C21 C26 C25 -172.4(3) . . . . ?
C21 P1 C31 C32 -2.9(4) . . . . ?
C41 P1 C31 C32 99.1(3) . . . . ?
Ir1 P1 C31 C32 -130.2(3) . . . . ?
C21 P1 C31 C36 -179.4(3) . . . . ?
C41 P1 C31 C36 -77.4(3) . . . . ?
Ir1 P1 C31 C36 53.3(3) . . . . ?
C36 C31 C32 C33 1.7(6) . . . . ?
P1 C31 C32 C33 -174.8(3) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C31 1.7(6) . . . . ?
C32 C31 C36 C35 -2.4(6) . . . . ?
P1 C31 C36 C35 174.3(3) . . . . ?
C21 P1 C41 C46 -84.3(3) . . . . ?
C31 P1 C41 C46 173.0(3) . . . . ?
Ir1 P1 C41 C46 44.3(3) . . . . ?
C21 P1 C41 C42 93.8(4) . . . . ?
C31 P1 C41 C42 -9.0(4) . . . . ?
Ir1 P1 C41 C42 -137.6(3) . . . . ?
C46 C41 C42 C43 0.7(6) . . . . ?
P1 C41 C42 C43 -177.4(3) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C42 C43 C44 C45 -0.6(7) . . . . ?
C43 C44 C45 C46 -0.5(6) . . . . ?
C44 C45 C46 C41 1.7(6) . . . . ?
C42 C41 C46 C45 -1.8(6) . . . . ?
P1 C41 C46 C45 176.4(3) . . . . ?
C71 P2 C51 C52 116.5(3) . . . . ?
C61 P2 C51 C52 -139.8(3) . . . . ?
Ir1 P2 C51 C52 -10.5(4) . . . . ?
C71 P2 C51 C56 -58.7(3) . . . . ?
C61 P2 C51 C56 44.9(3) . . . . ?
Ir1 P2 C51 C56 174.3(2) . . . . ?
C56 C51 C52 C53 -0.9(6) . . . . ?
P2 C51 C52 C53 -176.2(3) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C52 C53 C54 C55 0.5(6) . . . . ?
C53 C54 C55 C56 -1.7(6) . . . . ?
C54 C55 C56 C51 1.6(6) . . . . ?
C52 C51 C56 C55 -0.2(6) . . . . ?
P2 C51 C56 C55 175.1(3) . . . . ?
C71 P2 C61 C66 -166.6(3) . . . . ?
C51 P2 C61 C66 93.4(3) . . . . ?
Ir1 P2 C61 C66 -33.6(3) . . . . ?
C71 P2 C61 C62 12.8(4) . . . . ?
C51 P2 C61 C62 -87.3(4) . . . . ?
Ir1 P2 C61 C62 145.7(3) . . . . ?
C66 C61 C62 C63 4.1(6) . . . . ?
P2 C61 C62 C63 -175.3(3) . . . . ?
C61 C62 C63 C64 -3.4(6) . . . . ?
C62 C63 C64 C65 -0.3(6) . . . . ?
C63 C64 C65 C66 3.3(6) . . . . ?
C64 C65 C66 C61 -2.6(6) . . . . ?
C62 C61 C66 C65 -1.1(6) . . . . ?
P2 C61 C66 C65 178.3(3) . . . . ?
C51 P2 C71 C72 149.5(3) . . . . ?
C61 P2 C71 C72 47.6(3) . . . . ?
Ir1 P2 C71 C72 -85.7(3) . . . . ?
C51 P2 C71 C76 -35.4(3) . . . . ?
C61 P2 C71 C76 -137.3(3) . . . . ?
Ir1 P2 C71 C76 89.4(3) . . . . ?
C76 C71 C72 C73 1.4(5) . . . . ?
P2 C71 C72 C73 176.6(3) . . . . ?
C71 C72 C73 C74 -0.6(6) . . . . ?
C72 C73 C74 C75 -0.8(6) . . . . ?
C72 C73 C74 K1 121.2(3) . . . 6_566 ?
C73 C74 C75 C76 1.3(6) . . . . ?
K1 C74 C75 C76 -106.2(4) 6_566 . . . ?
C74 C75 C76 C71 -0.5(6) . . . . ?
C72 C71 C76 C75 -0.8(5) . . . . ?
P2 C71 C76 C75 -176.1(3) . . . . ?
C3S O1S C1S C2S -179.2(6) . . . . ?
C1S O1S C3S C4S 176.3(5) . . . . ?
H4IR Ir1 H1IR H4N 85(2) . . . . ?
H3IR Ir1 H1IR H4N 7(2) . . . . ?
H2IR Ir1 H1IR H4N 51(14) . . . . ?
P1 Ir1 H1IR H4N -80.2(15) . . . . ?
P2 Ir1 H1IR H4N 175.7(14) . . . . ?
K1 Ir1 H1IR H4N 63.2(17) . . . . ?
H4IR Ir1 H1IR K1 22.2(19) . . . . ?
H3IR Ir1 H1IR K1 -56(2) . . . . ?
H2IR Ir1 H1IR K1 -12(14) . . . . ?
P1 Ir1 H1IR K1 -143.4(14) . . . . ?
P2 Ir1 H1IR K1 112.5(14) . . . . ?
H4IR K1 H1IR Ir1 -17.0(15) . . . . ?
O6 K1 H1IR Ir1 -137(2) . . . . ?
N4 K1 H1IR Ir1 103(2) . . . . ?
O3 K1 H1IR Ir1 60(2) . . . . ?
O2 K1 H1IR Ir1 -11(3) . . . . ?
N1 K1 H1IR Ir1 -85(2) . . . . ?
H4N K1 H1IR Ir1 95(2) . . . . ?
O5 K1 H1IR Ir1 164(2) . . . . ?
C74 K1 H1IR Ir1 179.1(7) 6_565 . . . ?
C1 K1 H1IR Ir1 -58(2) . . . . ?
C12 K1 H1IR Ir1 -96.4(19) . . . . ?
H4IR K1 H1IR H4N -111.6(18) . . . . ?
O6 K1 H1IR H4N 128.4(11) . . . . ?
N4 K1 H1IR H4N 8.6(9) . . . . ?
O3 K1 H1IR H4N -34.8(13) . . . . ?
O2 K1 H1IR H4N -105.9(12) . . . . ?
N1 K1 H1IR H4N -179.3(9) . . . . ?
O5 K1 H1IR H4N 69.8(10) . . . . ?
C74 K1 H1IR H4N 84.4(17) 6_565 . . . ?
C1 K1 H1IR H4N -152.7(9) . . . . ?
C12 K1 H1IR H4N 168.9(10) . . . . ?
H3IR Ir1 H4IR K1 63(2) . . . . ?
H1IR Ir1 H4IR K1 -24(2) . . . . ?
H2IR Ir1 H4IR K1 151(2) . . . . ?
P1 Ir1 H4IR K1 55(6) . . . . ?
P2 Ir1 H4IR K1 -119.3(14) . . . . ?
O6 K1 H4IR Ir1 81.7(18) . . . . ?
N4 K1 H4IR Ir1 -36.7(19) . . . . ?
O3 K1 H4IR Ir1 -99.2(18) . . . . ?
O2 K1 H4IR Ir1 -155.9(19) . . . . ?
H1IR K1 H4IR Ir1 19.6(17) . . . . ?
N1 K1 H4IR Ir1 143.7(18) . . . . ?
H4N K1 H4IR Ir1 -34.1(19) . . . . ?
O5 K1 H4IR Ir1 21(2) . . . . ?
C74 K1 H4IR Ir1 158.0(14) 6_565 . . . ?
C1 K1 H4IR Ir1 161(2) . . . . ?
C12 K1 H4IR Ir1 121.1(18) . . . . ?
C12 N1 H1N H2IR 37(10) . . . 4_546 ?
C1 N1 H1N H2IR -86(9) . . . 4_546 ?
K1 N1 H1N H2IR 157(7) . . . 4_546 ?
C7 N4 H4N H1IR -87(4) . . . . ?
C6 N4 H4N H1IR 150(3) . . . . ?
K1 N4 H4N H1IR 35(3) . . . . ?
C7 N4 H4N K1 -121.9(9) . . . . ?
C6 N4 H4N K1 115.1(10) . . . . ?
Ir1 H1IR H4N N4 -143(4) . . . . ?
K1 H1IR H4N N4 -40(4) . . . . ?
Ir1 H1IR H4N K1 -103(2) . . . . ?
H4IR K1 H4N N4 -171(3) . . . . ?
O6 K1 H4N N4 88(3) . . . . ?
O3 K1 H4N N4 -65(3) . . . . ?
O2 K1 H4N N4 -93(3) . . . . ?
H1IR K1 H4N N4 148(3) . . . . ?
N1 K1 H4N N4 157(8) . . . . ?
O5 K1 H4N N4 64(3) . . . . ?
C74 K1 H4N N4 6(3) 6_565 . . . ?
C1 K1 H4N N4 -133(2) . . . . ?
C12 K1 H4N N4 123(2) . . . . ?
H4IR K1 H4N H1IR 41.3(13) . . . . ?
O6 K1 H4N H1IR -60.5(13) . . . . ?
N4 K1 H4N H1IR -148(3) . . . . ?
O3 K1 H4N H1IR 146.9(13) . . . . ?
O2 K1 H4N H1IR 119.5(12) . . . . ?
N1 K1 H4N H1IR 9(11) . . . . ?
O5 K1 H4N H1IR -84.1(12) . . . . ?
C74 K1 H4N H1IR -141.8(11) 6_565 . . . ?
C1 K1 H4N H1IR 79(2) . . . . ?
C12 K1 H4N H1IR -25(2) . . . . ?
C8S O2S C5S C6S 18(3) . . . . ?
O2S C5S C6S C7S -10(2) . . . . ?
C5S C6S C7S C8S -1.8(14) . . . . ?
C5S O2S C8S C7S -22(4) . . . . ?
C6S C7S C8S O2S 16(3) . . . . ?
