#------------------------------------------------------------------------------
#$Date: 2020-04-06 01:17:37 +0300 (Mon, 06 Apr 2020) $
#$Revision: 250394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243348.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243348
loop_
_publ_author_name
'M'hamedi, Ahmed'
'Batsanov, Andrei S.'
_publ_section_title
;
 Phosphorescent mono- and diiridium(III) complexes cyclometalated by
 fluorenyl- or phenyl-pyridino ligands with bulky substituents, as
 prospective OLED dopants
;
_journal_coeditor_code           HB7885
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              392
_journal_page_last               399
_journal_paper_doi               10.1107/S2056989020001784
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ir (C31 H38 N O)3], C5 H12'
_chemical_formula_moiety         'C93 H114 Ir N3 O3, C5 H12'
_chemical_formula_sum            'C98 H126 Ir N3 O3'
_chemical_formula_weight         1586.21
_chemical_name_systematic
'Tris[9,9-dihexyl-2-(5-methoxypyridin-2-yl-κN)-9H-fluoren-3-yl-κC³]iridium pentane monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                91.9252(12)
_cell_angle_beta                 97.8137(12)
_cell_angle_gamma                117.3489(11)
_cell_formula_units_Z            2
_cell_length_a                   16.4880(5)
_cell_length_b                   17.0003(5)
_cell_length_c                   17.0288(5)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.37
_cell_volume                     4175.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.214
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_correction_T_min  0.8030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         19128
_refine_ls_number_restraints     1114
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                13949
_reflns_number_total             19128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7885sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4175.2(3)
_cod_database_code               2243348
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.31386(2) 0.66708(2) 0.41146(2) 0.01857(4) Uani d 1 . .
O O2 0.13331(19) 0.60982(18) 0.66372(15) 0.0417(7) Uani d 1 . .
N N1 0.36370(19) 0.7927(2) 0.47826(16) 0.0199(7) Uani d 1 . .
N N2 0.21147(18) 0.59240(19) 0.48141(16) 0.0171(6) Uani d 1 . .
C C7 0.3206(2) 0.8412(3) 0.4527(2) 0.0247(8) Uani d 1 . .
C C8 0.3470(2) 0.9236(3) 0.4933(2) 0.0332(10) Uani d 1 . .
H H8 0.315976 0.956674 0.475663 0.040 Uiso d 1 . .
C C9 0.4172(2) 0.9587(3) 0.5587(2) 0.0279(9) Uani d 1 . .
H H9 0.435109 1.015300 0.586099 0.033 Uiso d 1 . .
C C10 0.4604(2) 0.9088(3) 0.5834(2) 0.0314(9) Uani d 1 . .
C C11 0.4323(2) 0.8266(2) 0.5417(2) 0.0274(9) Uani d 1 . .
H H11 0.462678 0.792825 0.558575 0.033 Uiso d 1 . .
C C19 0.2515(2) 0.5464(2) 0.3469(2) 0.0215(8) Uani d 1 . .
C C20 0.2749(2) 0.5202(3) 0.2775(2) 0.0264(8) Uani d 1 . .
H H20 0.325118 0.562731 0.255432 0.032 Uiso d 1 . .
C C21 0.2255(3) 0.4334(3) 0.2407(2) 0.0308(9) Uani d 1 . .
C C22 0.1493(3) 0.3698(3) 0.2695(2) 0.0381(10) Uani d 1 . .
C C23 0.1240(2) 0.3930(3) 0.3370(2) 0.0361(10) Uani d 1 . .
H H23 0.072209 0.350170 0.357125 0.043 Uiso d 1 . .
C C24 0.1752(2) 0.4793(2) 0.3762(2) 0.0237(8) Uani d 1 . .
C C25 0.1543(2) 0.5059(2) 0.4501(2) 0.0193(7) Uani d 1 . .
C C26 0.0853(2) 0.4518(2) 0.4915(2) 0.0241(8) Uani d 1 . .
H H26 0.044333 0.392169 0.469197 0.029 Uiso d 1 . .
C C27 0.0751(2) 0.4820(2) 0.5630(2) 0.0238(8) Uani d 1 . .
H H27 0.028585 0.443697 0.591056 0.029 Uiso d 1 . .
C C28 0.1344(3) 0.5694(2) 0.5937(2) 0.0235(8) Uani d 1 . .
C C29 0.2009(2) 0.6224(2) 0.55021(19) 0.0203(8) Uani d 1 . .
H H29 0.240932 0.682756 0.570954 0.024 Uiso d 1 . .
C C30 0.2415(3) 0.3895(3) 0.1730(2) 0.0333(9) Uani d 1 . .
C C31 0.3118(3) 0.4221(3) 0.1271(2) 0.0375(10) Uani d 1 . .
H H31 0.357650 0.482873 0.135077 0.045 Uiso d 1 . .
C C32 0.3126(3) 0.3625(3) 0.0698(2) 0.0446(12) Uani d 1 . .
H H32 0.359715 0.383465 0.037724 0.054 Uiso d 1 . .
C C33 0.2469(3) 0.2742(3) 0.0580(2) 0.0477(12) Uani d 1 . .
H H33 0.250002 0.234826 0.018991 0.057 Uiso d 1 . .
C C34 0.1762(3) 0.2424(3) 0.1028(2) 0.0430(11) Uani d 1 . .
H H34 0.130227 0.181637 0.093934 0.052 Uiso d 1 . .
C C35 0.1742(3) 0.3005(3) 0.1605(2) 0.0377(10) Uani d 1 . .
C C36 0.1066(3) 0.2798(3) 0.2189(3) 0.0441(11) Uani d 1 . .
C C67 0.0931(3) 1.0219(3) -0.0702(3) 0.0469(12) Uani d 1 . .
H H67A 0.059846 0.981690 -0.119432 0.070 Uiso d 0.5 A 1
H H67B 0.144946 1.076060 -0.082482 0.070 Uiso d 0.5 A 1
H H67C 0.050716 1.037630 -0.046762 0.070 Uiso d 0.5 A 1
H H67D 0.045886 0.985100 -0.116102 0.070 Uiso d 0.5 B 2
H H67E 0.139036 1.076500 -0.087852 0.070 Uiso d 0.5 B 2
H H67F 0.063606 1.037290 -0.030382 0.070 Uiso d 0.5 B 2
C C68 0.0762(3) 0.5530(3) 0.7158(2) 0.0499(13) Uani d 1 . .
H H68A 0.010813 0.529120 0.691859 0.075 Uiso calc 1 . .
H H68B 0.088056 0.587280 0.767255 0.075 Uiso calc 1 . .
H H68C 0.090669 0.503698 0.723869 0.075 Uiso calc 1 . .
C C75 0.1016(3) 0.2037(3) 0.2673(3) 0.0473(12) Uani d 1 . .
H H75A 0.076496 0.148649 0.230131 0.057 Uiso d 1 . .
H H75B 0.056836 0.193699 0.303961 0.057 Uiso d 1 . .
C C76 0.1918(3) 0.2166(3) 0.3164(3) 0.0440(12) Uani d 1 . .
H H76A 0.237510 0.227415 0.280549 0.053 Uiso d 1 F .
H H76B 0.216390 0.270365 0.355089 0.053 Uiso d 1 . .
O O1 0.5212(7) 0.9382(8) 0.6548(6) 0.030(2) Uani d 0.5 C 1
C C1 0.2209(6) 0.7022(5) 0.3565(5) 0.0169(11) Uiso d 0.5 D 1
C C2 0.1481(5) 0.6589(6) 0.2929(5) 0.0171(11) Uiso d 0.5 D 1
H H2 0.132963 0.600682 0.271090 0.020 Uiso calc 0.5 D 1
C C3 0.0975(5) 0.7001(5) 0.2611(4) 0.0143(18) Uiso d 0.5 D 1
C C4 0.1153(5) 0.7841(5) 0.2928(4) 0.0179(16) Uiso d 0.5 D 1
C C5 0.1847(5) 0.8282(5) 0.3568(4) 0.0170(16) Uiso d 0.5 D 1
H H5 0.197133 0.885457 0.379083 0.020 Uiso d 0.5 D 1
C C6 0.2368(5) 0.7866(5) 0.3899(4) 0.0146(19) Uiso d 0.5 D 1
C C12 0.0208(5) 0.6692(5) 0.1928(4) 0.0177(19) Uiso d 0.5 D 1
C C13 -0.0233(6) 0.5908(6) 0.1417(5) 0.0215(12) Uiso d 0.5 D 1
H H13 -0.005164 0.545589 0.148270 0.026 Uiso calc 0.5 D 1
C C14 -0.0937(6) 0.5791(6) 0.0814(5) 0.0220(12) Uiso d 0.5 D 1
H H14 -0.126014 0.524478 0.047708 0.026 Uiso calc 0.5 D 1
C C15 -0.1180(6) 0.6469(5) 0.0693(5) 0.025(2) Uiso d 0.5 D 1
H H15 -0.170229 0.635552 0.030328 0.030 Uiso d 0.5 D 1
C C16 -0.0749(5) 0.7244(5) 0.1199(4) 0.0204(17) Uiso d 0.5 D 1
H H16 -0.092159 0.770173 0.112675 0.025 Uiso d 0.5 D 1
C C17 -0.0054(5) 0.7359(5) 0.1821(4) 0.0196(16) Uiso d 0.5 D 1
C C18 0.0503(5) 0.8155(5) 0.2457(5) 0.0155(16) Uani d 0.5 D 1
C C55 0.5425(8) 1.0169(9) 0.7041(7) 0.029(3) Uani d 0.5 C 1
H H55A 0.569555 1.068714 0.674356 0.043 Uiso calc 0.5 C 1
H H55B 0.586821 1.023926 0.751723 0.043 Uiso calc 0.5 C 1
H H55C 0.485599 1.012279 0.719937 0.043 Uiso calc 0.5 C 1
C C56 -0.0105(6) 0.8302(6) 0.2995(5) 0.0164(18) Uani d 0.5 D 1
H H56A -0.046493 0.855852 0.268975 0.020 Uiso d 0.5 D 1
H H56B 0.030757 0.874492 0.345076 0.020 Uiso d 0.5 D 1
C C57 -0.0772(5) 0.7467(5) 0.3321(5) 0.0207(16) Uani d 0.5 D 1
H H57A -0.125993 0.706548 0.287690 0.025 Uiso d 0.5 D 1
H H57B -0.043343 0.714948 0.354620 0.025 Uiso d 0.5 D 1
C C58 -0.1226(5) 0.7682(5) 0.3964(4) 0.0243(16) Uani d 0.5 D 1
H H58A -0.072599 0.813072 0.437373 0.029 Uiso d 0.5 D 1
H H58B -0.159139 0.796432 0.371733 0.029 Uiso d 0.5 D 1
C C59 -0.1837(8) 0.6938(7) 0.4382(6) 0.033(2) Uani d 0.5 D 1
H H59A -0.148403 0.664144 0.462273 0.039 Uiso d 0.5 D 1
H H59B -0.202253 0.718134 0.482033 0.039 Uiso d 0.5 D 1
C C60 -0.2756(6) 0.6198(5) 0.3798(4) 0.0272(17) Uani d 0.5 D 1
H H60A -0.294383 0.650373 0.338183 0.033 Uiso d 0.5 D 1
H H60B -0.326133 0.594073 0.411543 0.033 Uiso d 0.5 D 1
C C61 -0.2663(5) 0.5447(5) 0.3399(4) 0.0271(17) Uani d 0.5 D 1
H H61A -0.253114 0.510742 0.380440 0.041 Uiso calc 0.5 D 1
H H61B -0.215474 0.569153 0.309228 0.041 Uiso calc 0.5 D 1
H H61C -0.324225 0.505468 0.303913 0.041 Uiso calc 0.5 D 1
C C62 0.1071(5) 0.9027(6) 0.2087(5) 0.0211(17) Uani d 0.5 D 1
H H62A 0.144851 0.950717 0.252725 0.025 Uiso d 0.5 D 1
H H62B 0.063441 0.919887 0.177735 0.025 Uiso d 0.5 D 1
C C63 0.1717(6) 0.8980(6) 0.1551(6) 0.026(2) Uani d 0.5 D 1
H H63A 0.210984 0.874685 0.184062 0.031 Uiso d 0.5 D 1
H H63B 0.133554 0.854905 0.107832 0.031 Uiso d 0.5 D 1
C C64 0.2333(5) 0.9862(5) 0.1264(5) 0.0309(18) Uani d 0.5 D 1
H H64A 0.269725 1.029477 0.174036 0.037 Uiso d 0.5 D 1
H H64B 0.277655 0.977667 0.097966 0.037 Uiso d 0.5 D 1
C C65 0.1846(6) 1.0276(6) 0.0722(5) 0.031(2) Uani d 0.5 D 1
H H65A 0.231777 1.086562 0.061309 0.037 Uiso d 0.5 D 1
H H65B 0.141057 1.037312 0.100839 0.037 Uiso d 0.5 D 1
C C66 0.1328(13) 0.9721(13) -0.0070(7) 0.037(3) Uani d 0.5 D 1
H H66A 0.173953 0.954937 -0.032029 0.044 Uiso d 0.5 D 1
H H66B 0.079943 0.916637 0.003621 0.044 Uiso d 0.5 D 1
C C69 -0.0006(6) 0.2390(6) 0.1885(6) 0.0221(16) Uani d 0.5 E 1
H H69A -0.033745 0.235853 0.233445 0.026 Uiso d 0.5 E 1
H H69B -0.025685 0.178243 0.160815 0.026 Uiso d 0.5 E 1
C C70 -0.0110(8) 0.3013(7) 0.1311(7) 0.026(2) Uani d 0.5 E 1
H H70A 0.019842 0.362440 0.159028 0.031 Uiso d 0.5 E 1
H H70B 0.021482 0.301800 0.086078 0.031 Uiso d 0.5 E 1
C C71 -0.1113(5) 0.2761(6) 0.0978(5) 0.0272(18) Uani d 0.5 E 1
H H71A -0.144306 0.212378 0.076447 0.033 Uiso d 0.5 E 1
H H71B -0.141306 0.283668 0.141947 0.033 Uiso d 0.5 E 1
C C72 -0.1224(9) 0.3302(7) 0.0331(9) 0.030(3) Uani d 0.5 E 1
H H72A -0.084753 0.394031 0.053396 0.036 Uiso d 0.5 E 1
H H72B -0.096263 0.318871 -0.012414 0.036 Uiso d 0.5 E 1
C C73 -0.2200(5) 0.3136(6) 0.0028(5) 0.036(2) Uani d 0.5 E 1
H H73A -0.260510 0.248566 -0.008842 0.044 Uiso d 0.5 E 1
H H73B -0.242470 0.335676 0.045218 0.044 Uiso d 0.5 E 1
C C74 -0.2285(11) 0.3576(9) -0.0708(8) 0.038(3) Uani d 0.5 E 1
H H74A -0.185485 0.421548 -0.060777 0.057 Uiso calc 0.5 E 1
H H74B -0.292076 0.348574 -0.084530 0.057 Uiso calc 0.5 E 1
H H74C -0.213449 0.331304 -0.115111 0.057 Uiso calc 0.5 E 1
O O1B 0.5424(7) 0.9298(8) 0.6356(6) 0.025(2) Uani d 0.5 C 2
C C1B 0.2381(6) 0.7177(5) 0.3512(5) 0.0169(11) Uiso d 0.5 D 2
C C2B 0.1680(5) 0.6738(6) 0.2846(5) 0.0171(11) Uiso d 0.5 D 2
H H2B 0.152520 0.614587 0.265781 0.020 Uiso calc 0.5 D 2
C C3B 0.1205(5) 0.7151(5) 0.2456(5) 0.020(2) Uiso d 0.5 D 2
C C4B 0.1434(5) 0.8031(5) 0.2701(4) 0.0184(16) Uiso d 0.5 D 2
C C5B 0.2109(5) 0.8491(5) 0.3350(4) 0.0177(16) Uiso d 0.5 D 2
H H5B 0.226039 0.908583 0.352689 0.021 Uiso d 0.5 D 2
C C6B 0.2578(5) 0.8070(5) 0.3752(4) 0.0160(19) Uiso d 0.5 D 2
C C12B 0.0443(5) 0.6823(5) 0.1773(4) 0.0175(19) Uiso d 0.5 D 2
C C13B -0.0040(6) 0.5995(6) 0.1330(5) 0.0215(12) Uiso d 0.5 D 2
H H13B 0.010432 0.552751 0.145305 0.026 Uiso calc 0.5 D 2
C C14B -0.0738(6) 0.5861(6) 0.0706(5) 0.0220(12) Uiso d 0.5 D 2
H H14B -0.107655 0.529471 0.040006 0.026 Uiso calc 0.5 D 2
C C15B -0.0950(6) 0.6540(5) 0.0521(5) 0.025(2) Uiso d 0.5 D 2
H H15B -0.136999 0.645873 0.004675 0.030 Uiso d 0.5 D 2
C C16B -0.0460(5) 0.7378(5) 0.0956(4) 0.0230(18) Uiso d 0.5 D 2
H H16B -0.060562 0.784464 0.083121 0.028 Uiso d 0.5 D 2
C C17B 0.0236(5) 0.7511(5) 0.1579(4) 0.0205(17) Uiso d 0.5 D 2
C C18B 0.0841(6) 0.8351(6) 0.2160(5) 0.0178(16) Uani d 0.5 D 2
C C55B 0.5691(9) 1.0092(10) 0.6860(8) 0.033(3) Uani d 0.5 C 2
H H55D 0.578707 1.058122 0.653395 0.050 Uiso calc 0.5 C 2
H H55E 0.626794 1.023909 0.722320 0.050 Uiso calc 0.5 C 2
H H55F 0.520208 1.000070 0.717056 0.050 Uiso calc 0.5 C 2
C C56B 0.0236(5) 0.8604(5) 0.2619(5) 0.0220(16) Uani d 0.5 D 2
H H56C -0.007242 0.886308 0.225153 0.026 Uiso d 0.5 D 2
H H56D 0.064988 0.907698 0.305463 0.026 Uiso d 0.5 D 2
C C57B -0.0505(7) 0.7856(7) 0.2983(6) 0.027(2) Uani d 0.5 D 2
H H57C -0.019962 0.762480 0.338476 0.033 Uiso d 0.5 D 2
H H57D -0.089972 0.736280 0.255766 0.033 Uiso d 0.5 D 2
C C58B -0.1111(5) 0.8154(6) 0.3369(5) 0.0355(19) Uani d 0.5 D 2
H H58C -0.076800 0.847879 0.389922 0.043 Uiso d 0.5 D 2
H H58D -0.122650 0.857489 0.304392 0.043 Uiso d 0.5 D 2
C C59B -0.2033(6) 0.7399(6) 0.3489(6) 0.047(2) Uani d 0.5 D 2
H H59C -0.237676 0.708910 0.295467 0.057 Uiso d 0.5 D 2
H H59D -0.238896 0.766730 0.370417 0.057 Uiso d 0.5 D 2
C C60B -0.2043(8) 0.6693(8) 0.4012(6) 0.041(2) Uani d 0.5 D 2
H H60C -0.160963 0.648931 0.385238 0.049 Uiso d 0.5 D 2
H H60D -0.267022 0.617431 0.391178 0.049 Uiso d 0.5 D 2
C C61B -0.1804(9) 0.6953(9) 0.4853(6) 0.073(4) Uani d 0.5 D 2
H H61D -0.117047 0.744537 0.497883 0.110 Uiso calc 0.5 D 2
H H61E -0.184227 0.644638 0.513323 0.110 Uiso calc 0.5 D 2
H H61F -0.223434 0.714699 0.502326 0.110 Uiso calc 0.5 D 2
C C62B 0.1432(6) 0.9140(6) 0.1734(5) 0.0202(18) Uani d 0.5 D 2
H H62C 0.102303 0.935198 0.144108 0.024 Uiso d 0.5 D 2
H H62D 0.188153 0.962828 0.214268 0.024 Uiso d 0.5 D 2
C C63B 0.1968(6) 0.8964(5) 0.1156(5) 0.0254(18) Uani d 0.5 D 2
H H63C 0.234716 0.871229 0.143561 0.030 Uiso d 0.5 D 2
H H63D 0.151956 0.851099 0.071991 0.030 Uiso d 0.5 D 2
C C64B 0.2598(5) 0.9790(5) 0.0780(5) 0.0308(18) Uani d 0.5 D 2
H H64C 0.289624 0.961161 0.039218 0.037 Uiso d 0.5 D 2
H H64D 0.309514 1.021191 0.120848 0.037 Uiso d 0.5 D 2
C C65B 0.2108(6) 1.0274(6) 0.0359(5) 0.0289(19) Uani d 0.5 D 2
H H65C 0.257721 1.082126 0.017999 0.035 Uiso d 0.5 D 2
H H65D 0.181690 1.045795 0.074859 0.035 Uiso d 0.5 D 2
C C66B 0.1374(11) 0.9732(12) -0.0360(6) 0.033(3) Uani d 0.5 D 2
H H66C 0.166512 0.956997 -0.076448 0.040 Uiso calc 0.5 D 2
H H66D 0.090461 0.917377 -0.019475 0.040 Uiso calc 0.5 D 2
C C69B 0.0147(7) 0.2678(6) 0.1625(6) 0.0221(16) Uani d 0.5 E 2
H H69C -0.034115 0.248401 0.196286 0.026 Uiso d 0.5 E 2
H H69D -0.003135 0.216261 0.122856 0.026 Uiso d 0.5 E 2
C C70B 0.0043(8) 0.3373(7) 0.1153(7) 0.025(2) Uani d 0.5 E 2
H H70C 0.002530 0.382285 0.152440 0.030 Uiso d 0.5 E 2
H H70D 0.058910 0.367905 0.088820 0.030 Uiso d 0.5 E 2
C C71B -0.0838(6) 0.2970(6) 0.0528(6) 0.034(2) Uani d 0.5 E 2
H H71C -0.135504 0.253261 0.076851 0.041 Uiso d 0.5 E 2
H H71D -0.074584 0.264181 0.008681 0.041 Uiso d 0.5 E 2
C C72B -0.1113(9) 0.3634(7) 0.0184(8) 0.029(3) Uani d 0.5 E 2
H H72C -0.129388 0.390013 0.060897 0.035 Uiso d 0.5 E 2
H H72D -0.056838 0.411873 0.001107 0.035 Uiso d 0.5 E 2
C C73B -0.1905(6) 0.3241(6) -0.0518(6) 0.040(2) Uani d 0.5 E 2
H H73C -0.173227 0.295604 -0.093581 0.048 Uiso d 0.5 E 2
H H73D -0.245497 0.276924 -0.033991 0.048 Uiso d 0.5 E 2
C C74B -0.2172(11) 0.3911(10) -0.0890(10) 0.051(4) Uani d 0.5 E 2
H H74D -0.163553 0.437699 -0.107678 0.077 Uiso calc 0.5 E 2
H H74E -0.237310 0.418021 -0.049181 0.077 Uiso calc 0.5 E 2
H H74F -0.267920 0.360532 -0.134245 0.077 Uiso calc 0.5 E 2
C C77B 0.1690(6) 0.1365(6) 0.3585(6) 0.0401(15) Uiso d 0.5 F 2
H H77A 0.123784 0.129850 0.393728 0.048 Uiso d 0.5 F 2
H H77B 0.142844 0.082120 0.320328 0.048 Uiso d 0.5 F 2
C C78B 0.2593(5) 0.1520(5) 0.4077(5) 0.0308(18) Uani d 0.5 F 2
H H78A 0.300010 0.143052 0.374782 0.037 Uiso d 0.5 F 2
H H78B 0.291960 0.214492 0.432702 0.037 Uiso d 0.5 F 2
C C79B 0.2398(5) 0.0900(5) 0.4717(4) 0.0275(17) Uani d 0.5 F 2
H H79A 0.211373 0.027844 0.446620 0.033 Uiso d 0.5 F 2
H H79B 0.194793 0.095774 0.501250 0.033 Uiso d 0.5 F 2
C C80B 0.3265(5) 0.1095(5) 0.5296(4) 0.0283(17) Uani d 0.5 F 2
H H80A 0.310832 0.067892 0.570280 0.042 Uiso d 0.5 F 2
H H80B 0.354182 0.170702 0.555290 0.042 Uiso d 0.5 F 2
H H80C 0.370772 0.102762 0.500630 0.042 Uiso d 0.5 F 2
O O3B 0.4563(4) 0.5453(5) 0.6547(3) 0.0266(14) Uani d 0.5 D -2
N N3B 0.4196(6) 0.6481(7) 0.4829(4) 0.0153(17) Uani d 0.5 D -2
C C37B 0.4226(4) 0.7280(5) 0.3517(4) 0.0203(12) Uiso d 0.5 D -2
C C38B 0.4236(5) 0.7644(5) 0.2778(4) 0.0161(11) Uiso d 0.5 D -2
H H38B 0.368830 0.764924 0.252550 0.019 Uiso d 0.5 D -2
C C39B 0.5013(6) 0.7967(5) 0.2408(4) 0.0154(16) Uani d 0.5 D -2
C C40B 0.5830(5) 0.7975(5) 0.2773(4) 0.0216(15) Uani d 0.5 D -2
C C41B 0.5878(4) 0.7664(5) 0.3501(4) 0.0213(15) Uani d 0.5 D -2
H H41B 0.643577 0.767955 0.375566 0.026 Uiso d 0.5 D -2
C C42B 0.5086(4) 0.7313(5) 0.3860(4) 0.0178(15) Uani d 0.5 D -2
C C43B 0.5044(4) 0.6867(5) 0.4584(4) 0.0186(15) Uani d 0.5 D -2
C C44B 0.5790(5) 0.6809(5) 0.5045(4) 0.0242(16) Uani d 0.5 D -2
H H44B 0.638532 0.710291 0.489759 0.029 Uiso d 0.5 D -2
C C45B 0.5672(5) 0.6343(5) 0.5697(4) 0.0242(16) Uani d 0.5 D -2
H H45B 0.617500 0.629227 0.599087 0.029 Uiso d 0.5 D -2
C C46B 0.4804(5) 0.5942(5) 0.5919(5) 0.0195(17) Uani d 0.5 D -2
C C47B 0.4092(9) 0.6039(11) 0.5468(6) 0.015(2) Uani d 0.5 D -2
H H47B 0.350230 0.578082 0.563000 0.018 Uiso d 0.5 D -2
C C48B 0.5136(5) 0.8269(5) 0.1618(4) 0.0202(15) Uani d 0.5 D -2
C C49B 0.4543(5) 0.8379(5) 0.1032(5) 0.0270(18) Uani d 0.5 D -2
H H49B 0.395309 0.828774 0.112526 0.032 Uiso d 0.5 D -2
C C50B 0.4822(6) 0.8619(5) 0.0297(5) 0.0315(18) Uani d 0.5 D -2
H H50B 0.440859 0.867579 -0.011559 0.038 Uiso d 0.5 D -2
C C51B 0.5689(6) 0.8771(6) 0.0171(5) 0.029(2) Uani d 0.5 D -2
H H51B 0.586879 0.893595 -0.033006 0.034 Uiso d 0.5 D -2
C C52B 0.6305(5) 0.8698(5) 0.0765(4) 0.0278(16) Uani d 0.5 D -2
H H52B 0.690364 0.881281 0.067503 0.033 Uiso d 0.5 D -2
C C53B 0.6020(6) 0.8443(5) 0.1496(5) 0.0208(17) Uani d 0.5 D -2
C C54B 0.6573(5) 0.8318(6) 0.2229(4) 0.0251(17) Uani d 0.5 D -2
C C81B 0.5305(5) 0.5406(5) 0.7067(5) 0.0302(18) Uani d 0.5 D -2
H H81A 0.561443 0.516516 0.675463 0.045 Uiso calc 0.5 D -2
H H81B 0.505113 0.501641 0.747820 0.045 Uiso calc 0.5 D -2
H H81C 0.575410 0.600399 0.732060 0.045 Uiso calc 0.5 D -2
C C82B 0.7418(5) 0.9207(6) 0.2596(5) 0.0337(19) Uani d 0.5 D -2
H H82A 0.789131 0.935908 0.224666 0.040 Uiso d 0.5 D -2
H H82B 0.768811 0.911908 0.312006 0.040 Uiso d 0.5 D -2
C C83B 0.7246(6) 1.0012(6) 0.2705(7) 0.060(3) Uani d 0.5 D -2
H H83A 0.719013 1.024677 0.218771 0.072 Uiso d 0.5 D -2
H H83B 0.665563 0.982337 0.290781 0.072 Uiso d 0.5 D -2
C C84B 0.8105(8) 1.0763(6) 0.3214(6) 0.0469(17) Uiso d 0.5 D -2
H H84A 0.826644 1.050521 0.368550 0.056 Uiso calc 0.5 D -2
H H84B 0.861453 1.093154 0.290279 0.056 Uiso calc 0.5 D -2
C C85B 0.8124(6) 1.1531(6) 0.3490(6) 0.062(2) Uani d 0.5 D -2
H H85A 0.759439 1.137729 0.377472 0.075 Uiso calc 0.5 D -2
H H85B 0.803096 1.183469 0.302657 0.075 Uiso calc 0.5 D -2
C C86B 0.9014(6) 1.2189(7) 0.4050(6) 0.065(4) Uani d 0.5 D -2
H H86A 0.952000 1.206470 0.393914 0.077 Uiso calc 0.5 D -2
H H86B 0.917007 1.279617 0.390707 0.077 Uiso calc 0.5 D -2
C C87B 0.9015(7) 1.2201(7) 0.4931(6) 0.051(3) Uiso d 0.5 D -2
H H87A 0.962267 1.264918 0.521503 0.077 Uiso calc 0.5 D -2
H H87B 0.853601 1.234770 0.506076 0.077 Uiso calc 0.5 D -2
H H87C 0.888757 1.161284 0.509298 0.077 Uiso calc 0.5 D -2
C C88B 0.6922(4) 0.7651(4) 0.2036(4) 0.0244(15) Uani d 0.5 D -2
H H88A 0.732655 0.788386 0.162970 0.029 Uiso calc 0.5 D -2
H H88B 0.731412 0.763530 0.252368 0.029 Uiso calc 0.5 D -2
C C89B 0.6200(4) 0.6700(4) 0.1734(4) 0.0250(16) Uani d 0.5 D -2
H H89A 0.584336 0.642911 0.216253 0.030 Uiso calc 0.5 D -2
H H89B 0.576196 0.670753 0.127859 0.030 Uiso calc 0.5 D -2
C C90B 0.6619(5) 0.6128(4) 0.1472(4) 0.0266(16) Uani d 0.5 D -2
H H90A 0.704821 0.611408 0.193171 0.032 Uiso calc 0.5 D -2
H H90B 0.698829 0.640972 0.105372 0.032 Uiso calc 0.5 D -2
C C91B 0.5911(6) 0.5174(5) 0.1149(5) 0.0317(19) Uani d 0.5 D -2
H H91A 0.546491 0.519429 0.070865 0.038 Uiso calc 0.5 D -2
H H91B 0.555992 0.489037 0.157768 0.038 Uiso calc 0.5 D -2
C C92B 0.6295(6) 0.4570(6) 0.0840(7) 0.036(3) Uiso d 0.5 D -2
H H92A 0.640372 0.421610 0.125230 0.043 Uiso calc 0.5 D -2
H H92B 0.686523 0.490678 0.061281 0.043 Uiso calc 0.5 D -2
C C93B 0.5381(6) 0.3960(7) 0.0148(6) 0.051(3) Uiso d 0.5 D -2
H H93A 0.548316 0.351049 -0.013533 0.076 Uiso calc 0.5 D -2
H H93B 0.483131 0.366264 0.040056 0.076 Uiso calc 0.5 D -2
H H93C 0.528639 0.434370 -0.023004 0.076 Uiso calc 0.5 D -2
O O3 0.4887(4) 0.5455(5) 0.6272(4) 0.0284(15) Uani d 0.5 D -1
N N3 0.4178(6) 0.6324(7) 0.4594(4) 0.0153(17) Uani d 0.5 D -1
C C37 0.3989(5) 0.7153(5) 0.3322(4) 0.0203(12) Uiso d 0.5 D -1
C C38 0.3904(5) 0.7632(5) 0.2700(4) 0.0161(11) Uiso d 0.5 D -1
H H38 0.341517 0.778631 0.263000 0.019 Uiso d 0.5 D -1
C C39 0.4543(6) 0.7897(5) 0.2188(4) 0.0209(17) Uani d 0.5 D -1
C C40 0.5260(5) 0.7670(5) 0.2275(4) 0.0204(16) Uani d 0.5 D -1
C C41 0.5384(4) 0.7209(5) 0.2894(4) 0.0208(15) Uani d 0.5 D -1
H H41 0.587333 0.705502 0.295040 0.025 Uiso d 0.5 D -1
C C42 0.4747(5) 0.6960(5) 0.3431(4) 0.0173(14) Uani d 0.5 D -1
C C43 0.4854(5) 0.6533(5) 0.4129(4) 0.0181(14) Uani d 0.5 D -1
C C44 0.5582(5) 0.6344(4) 0.4404(4) 0.0239(16) Uani d 0.5 D -1
H H44 0.605667 0.647729 0.409205 0.029 Uiso d 0.5 D -1
C C45 0.5635(4) 0.5983(5) 0.5103(4) 0.0241(16) Uani d 0.5 D -1
H H45 0.613042 0.585522 0.527217 0.029 Uiso d 0.5 D -1
C C46 0.4947(5) 0.5799(5) 0.5561(5) 0.0218(17) Uani d 0.5 D -1
C C47 0.4214(8) 0.5972(11) 0.5268(6) 0.015(2) Uani d 0.5 D -1
H H47 0.372680 0.583088 0.556641 0.018 Uiso calc 0.5 D -1
C C48 0.4614(6) 0.8414(5) 0.1507(5) 0.0233(16) Uani d 0.5 D -1
C C49 0.4061(5) 0.8780(5) 0.1178(4) 0.0266(16) Uani d 0.5 D -1
H H49 0.353932 0.871422 0.140212 0.032 Uiso d 0.5 D -1
C C50 0.4281(5) 0.9235(5) 0.0512(4) 0.0342(19) Uani d 0.5 D -1
H H50 0.391705 0.949851 0.028882 0.041 Uiso d 0.5 D -1
C C51 0.5024(6) 0.9311(6) 0.0174(5) 0.039(2) Uani d 0.5 D -1
H H51 0.514559 0.960452 -0.029407 0.047 Uiso d 0.5 D -1
C C52 0.5591(7) 0.8965(6) 0.0502(5) 0.033(2) Uani d 0.5 D -1
H H52 0.611670 0.904167 0.027881 0.039 Uiso d 0.5 D -1
C C53 0.5369(5) 0.8498(5) 0.1175(4) 0.0264(16) Uani d 0.5 D -1
C C54 0.5846(6) 0.8017(5) 0.1604(5) 0.0263(19) Uani d 0.5 D -1
C C77 0.1921(7) 0.1391(6) 0.3640(6) 0.0401(15) Uiso d 0.5 F -1
H H77C 0.253618 0.162721 0.398219 0.048 Uiso d 0.5 F -1
H H77D 0.187368 0.092651 0.324339 0.048 Uiso d 0.5 F -1
C C78 0.1176(5) 0.0914(5) 0.4170(4) 0.0337(19) Uani d 0.5 F -1
H H78C 0.115246 0.138561 0.450828 0.040 Uiso d 0.5 F -1
H H78D 0.055446 0.057902 0.383688 0.040 Uiso d 0.5 F -1
C C79 0.1253(6) 0.0283(5) 0.4738(5) 0.038(2) Uani d 0.5 F -1
H H79C 0.126868 -0.021226 0.443002 0.045 Uiso d 0.5 F -1
H H79D 0.184598 0.059944 0.511462 0.045 Uiso d 0.5 F -1
C C80 0.0469(6) -0.0102(5) 0.5218(5) 0.044(2) Uani d 0.5 F -1
H H80D 0.056426 -0.050667 0.557161 0.067 Uiso d 0.5 F -1
H H80E -0.012194 -0.043207 0.485261 0.067 Uiso d 0.5 F -1
H H80F 0.045656 0.038103 0.553821 0.067 Uiso d 0.5 F -1
C C81 0.5628(5) 0.5273(6) 0.6592(5) 0.0313(19) Uani d 0.5 D -1
H H81D 0.571389 0.490655 0.618836 0.047 Uiso calc 0.5 D -1
H H81E 0.547522 0.495383 0.706319 0.047 Uiso calc 0.5 D -1
H H81F 0.620121 0.583582 0.674322 0.047 Uiso calc 0.5 D -1
C C82 0.6861(6) 0.8635(5) 0.1949(5) 0.0267(18) Uani d 0.5 D -1
H H82C 0.721792 0.880255 0.150456 0.032 Uiso d 0.5 D -1
H H82D 0.710102 0.830445 0.229276 0.032 Uiso d 0.5 D -1
C C83 0.7042(6) 0.9493(6) 0.2439(5) 0.0306(19) Uani d 0.5 D -1
H H83C 0.655252 0.933809 0.277212 0.037 Uiso d 0.5 D -1
H H83D 0.697772 0.990339 0.206622 0.037 Uiso d 0.5 D -1
C C84 0.7963(5) 0.9979(5) 0.2971(5) 0.0322(18) Uani d 0.5 D -1
H H84C 0.845698 1.009560 0.265094 0.039 Uiso d 0.5 D -1
H H84D 0.800868 0.959530 0.338174 0.039 Uiso d 0.5 D -1
C C85 0.8107(8) 1.0832(7) 0.3467(6) 0.0469(17) Uiso d 0.5 D -1
H H85C 0.817687 1.128705 0.309655 0.056 Uiso calc 0.5 D -1
H H85D 0.753272 1.068576 0.368507 0.056 Uiso calc 0.5 D -1
C C86 0.8878(6) 1.1235(7) 0.4122(6) 0.062(2) Uani d 0.5 D -1
H H86C 0.947447 1.133222 0.397195 0.075 Uiso d 0.5 D -1
H H86D 0.873237 1.080411 0.452375 0.075 Uiso d 0.5 D -1
C C87 0.8989(7) 1.2109(6) 0.4505(6) 0.033(2) Uiso d 0.5 D -1
H H87D 0.948489 1.232209 0.497038 0.050 Uiso d 0.5 D -1
H H87E 0.841098 1.202179 0.467408 0.050 Uiso d 0.5 D -1
H H87F 0.915488 1.255119 0.412038 0.050 Uiso d 0.5 D -1
C C88 0.5749(5) 0.7239(5) 0.1035(5) 0.0364(19) Uani d 0.5 D -1
H H88C 0.597295 0.687537 0.134619 0.044 Uiso calc 0.5 D -1
H H88D 0.615643 0.749069 0.063407 0.044 Uiso calc 0.5 D -1
C C89 0.4748(6) 0.6618(6) 0.0588(5) 0.059(3) Uani d 0.5 D -1
H H89C 0.435865 0.686623 0.077068 0.071 Uiso calc 0.5 D -1
H H89D 0.455698 0.604103 0.081208 0.071 Uiso calc 0.5 D -1
C C90 0.4392(7) 0.6358(6) -0.0397(5) 0.053(3) Uani d 0.5 D -1
H H90C 0.421884 0.680460 -0.061158 0.064 Uiso calc 0.5 D -1
H H90D 0.491393 0.639404 -0.064770 0.064 Uiso calc 0.5 D -1
C C91 0.3645(8) 0.5518(8) -0.0610(7) 0.059(4) Uiso d 0.5 D -1
H H91C 0.306475 0.556601 -0.065533 0.071 Uiso calc 0.5 D -1
H H91D 0.364286 0.513718 -0.018242 0.071 Uiso calc 0.5 D -1
C C92 0.3659(8) 0.5083(8) -0.1374(6) 0.075(4) Uani d 0.5 D -1
H H92C 0.382291 0.460083 -0.126286 0.090 Uiso calc 0.5 D -1
H H92D 0.414164 0.552478 -0.164243 0.090 Uiso calc 0.5 D -1
C C93 0.2739(7) 0.4699(8) -0.1920(6) 0.088(4) Uani d 0.5 D -1
H H93D 0.277605 0.441860 -0.241621 0.132 Uiso calc 0.5 D -1
H H93E 0.226155 0.425312 -0.165960 0.132 Uiso calc 0.5 D -1
H H93F 0.258014 0.517666 -0.203900 0.132 Uiso calc 0.5 D -1
C C1S 0.5936(4) 0.7728(5) 0.7767(4) 0.109(3) Uani d 1 . .
H H1SA 0.614669 0.740856 0.742590 0.164 Uiso calc 0.5 G 1
H H1SB 0.627082 0.836747 0.772014 0.164 Uiso calc 0.5 G 1
H H1SC 0.605520 0.762116 0.832268 0.164 Uiso calc 0.5 G 1
H H1SD 0.648018 0.821263 0.810209 0.164 Uiso calc 0.5 H 2
H H1SE 0.585660 0.715442 0.793472 0.164 Uiso calc 0.5 H 2
H H1SF 0.602180 0.775334 0.720862 0.164 Uiso calc 0.5 H 2
C C2S 0.4895(6) 0.7393(8) 0.7505(7) 0.082(3) Uiso d 0.5 I 1
H H2SA 0.455162 0.674596 0.754765 0.098 Uiso calc 0.5 I 1
H H2SB 0.476792 0.749459 0.694323 0.098 Uiso calc 0.5 I 1
C C3S 0.4571(8) 0.7912(8) 0.8059(7) 0.085(3) Uiso d 0.5 I 1
H H3SA 0.481237 0.790797 0.862303 0.102 Uiso calc 0.5 I 1
H H3SB 0.483162 0.853996 0.794146 0.102 Uiso calc 0.5 I 1
C C4S 0.3505(8) 0.7492(8) 0.7937(9) 0.091(3) Uiso d 0.5 I 1
H H4SA 0.323615 0.710164 0.835075 0.109 Uiso calc 0.5 I 1
H H4SB 0.320263 0.716914 0.739857 0.109 Uiso calc 0.5 I 1
C C5S 0.3494(10) 0.8403(8) 0.8045(9) 0.113(5) Uiso d 0.5 I 1
H H5SA 0.285182 0.829826 0.798957 0.170 Uiso calc 0.5 I 1
H H5SB 0.382827 0.870760 0.857631 0.170 Uiso calc 0.5 I 1
H H5SC 0.379525 0.877409 0.763835 0.170 Uiso calc 0.5 I 1
C C2S' 0.5081(6) 0.7825(8) 0.7854(8) 0.082(3) Uiso d 0.5 I 2
H H2SC 0.508701 0.784907 0.843616 0.098 Uiso calc 0.5 I 2
H H2SD 0.524942 0.843787 0.772231 0.098 Uiso calc 0.5 I 2
C C3S' 0.4089(7) 0.7323(8) 0.7516(7) 0.085(3) Uiso d 0.5 I 2
H H3SC 0.383172 0.674290 0.773778 0.102 Uiso calc 0.5 I 2
H H3SD 0.403005 0.719763 0.693299 0.102 Uiso calc 0.5 I 2
C C4S' 0.3490(9) 0.7767(9) 0.7658(7) 0.091(3) Uiso d 0.5 I 2
H H4SC 0.296460 0.752759 0.720705 0.109 Uiso calc 0.5 I 2
H H4SD 0.386565 0.840719 0.760183 0.109 Uiso calc 0.5 I 2
C C5S' 0.3070(11) 0.7726(12) 0.8421(8) 0.131(6) Uiso d 0.5 I 2
H H5SD 0.271446 0.805677 0.837885 0.196 Uiso calc 0.5 I 2
H H5SE 0.265961 0.710282 0.848592 0.196 Uiso calc 0.5 I 2
H H5SF 0.356891 0.799047 0.888432 0.196 Uiso calc 0.5 I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ir N2 . . 96.55(10) ?
N1 Ir N3B . . 89.3(3) ?
N1 Ir N3 . . 99.9(3) ?
N2 Ir N3B . . 93.2(2) ?
C19 Ir N1 . . 173.31(12) ?
C19 Ir N2 . . 79.44(13) ?
C19 Ir N3B . . 96.3(3) ?
C19 Ir C37B . . 98.0(3) ?
C19 Ir N3 . . 86.1(3) ?
C1 Ir N1 . . 81.7(2) ?
C1 Ir N2 . . 86.6(3) ?
C1 Ir C19 . . 92.6(2) ?
C1 Ir N3 . . 174.5(3) ?
C1B Ir N1 . . 77.9(2) ?
C1B Ir N2 . . 95.1(3) ?
C1B Ir C19 . . 97.0(2) ?
C1B Ir N3B . . 165.4(4) ?
C1B Ir C37B . . 93.8(3) ?
C37B Ir N1 . . 86.7(2) ?
C37B Ir N2 . . 171.0(2) ?
C37B Ir N3B . . 78.4(3) ?
N3 Ir N2 . . 98.4(2) ?
C37 Ir N1 . . 94.3(2) ?
C37 Ir N2 . . 169.1(2) ?
C37 Ir C19 . . 89.6(3) ?
C37 Ir C1 . . 93.6(3) ?
C37 Ir N3 . . 81.0(3) ?
C28 O2 C68 . . 116.5(3) ?
C7 N1 Ir . . 115.1(2) ?
C11 N1 Ir . . 125.8(2) ?
C11 N1 C7 . . 119.0(3) ?
C25 N2 Ir . . 114.2(2) ?
C29 N2 Ir . . 126.0(2) ?
C29 N2 C25 . . 119.8(3) ?
N1 C7 C8 . . 119.5(3) ?
N1 C7 C6 . . 110.9(4) ?
N1 C7 C6B . . 115.8(4) ?
C8 C7 C6 . . 128.6(4) ?
C8 C7 C6B . . 124.1(4) ?
C7 C8 H8 . . 119.1 ?
C9 C8 C7 . . 121.7(4) ?
C9 C8 H8 . . 119.3 ?
C8 C9 H9 . . 121.2 ?
C10 C9 C8 . . 118.0(4) ?
C10 C9 H9 . . 120.9 ?
C9 C10 C11 . . 119.0(3) ?
C9 C10 O1B . . 132.5(6) ?
C11 C10 O1B . . 107.4(5) ?
O1 C10 C9 . . 117.7(5) ?
O1 C10 C11 . . 122.8(6) ?
N1 C11 C10 . . 122.8(3) ?
N1 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.7 ?
C20 C19 Ir . . 128.2(3) ?
C20 C19 C24 . . 116.3(3) ?
C24 C19 Ir . . 115.5(2) ?
C19 C20 H20 . . 119.5 ?
C21 C20 C19 . . 121.1(4) ?
C21 C20 H20 . . 119.4 ?
C20 C21 C22 . . 121.2(3) ?
C20 C21 C30 . . 130.7(4) ?
C22 C21 C30 . . 108.0(4) ?
C21 C22 C36 . . 111.4(3) ?
C23 C22 C21 . . 119.3(4) ?
C23 C22 C36 . . 129.2(4) ?
C22 C23 H23 . . 120.0 ?
C22 C23 C24 . . 119.9(4) ?
C24 C23 H23 . . 120.1 ?
C19 C24 C25 . . 115.9(3) ?
C23 C24 C19 . . 122.1(3) ?
C23 C24 C25 . . 122.0(3) ?
N2 C25 C24 . . 114.9(3) ?
N2 C25 C26 . . 118.5(3) ?
C26 C25 C24 . . 126.6(3) ?
C25 C26 H26 . . 118.7 ?
C27 C26 C25 . . 121.9(3) ?
C27 C26 H26 . . 119.4 ?
C26 C27 H27 . . 120.7 ?
C26 C27 C28 . . 118.4(3) ?
C28 C27 H27 . . 120.9 ?
O2 C28 C27 . . 125.8(3) ?
O2 C28 C29 . . 115.8(3) ?
C27 C28 C29 . . 118.4(3) ?
N2 C29 C28 . . 122.9(3) ?
N2 C29 H29 . . 118.7 ?
C28 C29 H29 . . 118.3 ?
C31 C30 C21 . . 130.6(4) ?
C35 C30 C21 . . 108.7(4) ?
C35 C30 C31 . . 120.7(4) ?
C30 C31 H31 . . 121.1 ?
C32 C31 C30 . . 117.7(4) ?
C32 C31 H31 . . 121.3 ?
C31 C32 H32 . . 119.0 ?
C33 C32 C31 . . 121.8(4) ?
C33 C32 H32 . . 119.2 ?
C32 C33 H33 . . 119.8 ?
C32 C33 C34 . . 120.3(4) ?
C34 C33 H33 . . 119.8 ?
C33 C34 H34 . . 120.3 ?
C35 C34 C33 . . 118.8(4) ?
C35 C34 H34 . . 120.9 ?
C30 C35 C36 . . 111.3(3) ?
C34 C35 C30 . . 120.7(4) ?
C34 C35 C36 . . 128.0(4) ?
C22 C36 C75 . . 113.3(4) ?
C22 C36 C69 . . 114.1(5) ?
C22 C36 C69B . . 107.8(5) ?
C35 C36 C22 . . 100.5(3) ?
C35 C36 C75 . . 112.2(3) ?
C35 C36 C69 . . 121.0(5) ?
C35 C36 C69B . . 102.1(4) ?
C75 C36 C69 . . 96.5(4) ?
C75 C36 C69B . . 118.9(4) ?
H67A C67 H67B . . 109.4 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
H67D C67 H67E . . 109.4 ?
H67D C67 H67F . . 109.5 ?
H67E C67 H67F . . 109.5 ?
C66 C67 H67A . . 109.4 ?
C66 C67 H67B . . 109.4 ?
C66 C67 H67C . . 109.6 ?
C66B C67 H67D . . 109.3 ?
C66B C67 H67E . . 109.7 ?
C66B C67 H67F . . 109.4 ?
O2 C68 H68A . . 109.5 ?
O2 C68 H68B . . 109.5 ?
O2 C68 H68C . . 109.5 ?
H68A C68 H68B . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C36 C75 H75A . . 108.4 ?
C36 C75 H75B . . 108.1 ?
H75A C75 H75B . . 107.4 ?
C76 C75 C36 . . 116.7(3) ?
C76 C75 H75A . . 108.0 ?
C76 C75 H75B . . 108.0 ?
C75 C76 H76A . . 108.9 ?
C75 C76 H76B . . 108.6 ?
C75 C76 C77 . . 119.1(5) ?
H76A C76 H76B . . 107.7 ?
C77B C76 C75 . . 106.6(5) ?
C77B C76 H76A . . 114.4 ?
C77B C76 H76B . . 110.5 ?
C77 C76 H76A . . 104.6 ?
C77 C76 H76B . . 107.4 ?
C10 O1 C55 . . 124.1(9) ?
C2 C1 Ir . . 131.1(6) ?
C2 C1 C6 . . 117.4(7) ?
C6 C1 Ir . . 111.4(5) ?
C1 C2 H2 . . 119.8 ?
C3 C2 C1 . . 120.5(8) ?
C3 C2 H2 . . 119.8 ?
C2 C3 C4 . . 121.6(7) ?
C2 C3 C12 . . 130.0(7) ?
C4 C3 C12 . . 108.4(6) ?
C3 C4 C18 . . 111.3(6) ?
C5 C4 C3 . . 120.0(6) ?
C5 C4 C18 . . 128.7(6) ?
C4 C5 H5 . . 120.5 ?
C4 C5 C6 . . 118.9(6) ?
C6 C5 H5 . . 120.6 ?
C1 C6 C7 . . 120.0(6) ?
C1 C6 C5 . . 121.5(6) ?
C5 C6 C7 . . 117.7(6) ?
C13 C12 C3 . . 131.4(7) ?
C13 C12 C17 . . 119.9(7) ?
C17 C12 C3 . . 108.6(6) ?
C12 C13 H13 . . 120.3 ?
C14 C13 C12 . . 119.5(8) ?
C14 C13 H13 . . 120.3 ?
C13 C14 H14 . . 119.7 ?
C13 C14 C15 . . 120.5(9) ?
C15 C14 H14 . . 119.7 ?
C14 C15 H15 . . 119.1 ?
C16 C15 C14 . . 120.3(8) ?
C16 C15 H15 . . 120.0 ?
C15 C16 H16 . . 120.7 ?
C15 C16 C17 . . 119.5(7) ?
C17 C16 H16 . . 119.8 ?
C12 C17 C18 . . 111.6(6) ?
C16 C17 C12 . . 120.2(6) ?
C16 C17 C18 . . 128.2(6) ?
C4 C18 C62 . . 110.8(6) ?
C17 C18 C4 . . 100.1(5) ?
C17 C18 C56 . . 112.8(6) ?
C17 C18 C62 . . 112.1(7) ?
C56 C18 C4 . . 111.0(6) ?
C56 C18 C62 . . 109.8(6) ?
O1 C55 H55A . . 109.5 ?
O1 C55 H55B . . 109.5 ?
O1 C55 H55C . . 109.5 ?
H55A C55 H55B . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C18 C56 H56A . . 108.8 ?
C18 C56 H56B . . 108.3 ?
H56A C56 H56B . . 107.6 ?
C57 C56 C18 . . 114.7(7) ?
C57 C56 H56A . . 108.9 ?
C57 C56 H56B . . 108.3 ?
C56 C57 H57A . . 108.9 ?
C56 C57 H57B . . 109.4 ?
C56 C57 C58 . . 112.0(6) ?
H57A C57 H57B . . 107.9 ?
C58 C57 H57A . . 109.1 ?
C58 C57 H57B . . 109.4 ?
C57 C58 H58A . . 107.7 ?
C57 C58 H58B . . 108.0 ?
H58A C58 H58B . . 107.2 ?
C59 C58 C57 . . 118.0(7) ?
C59 C58 H58A . . 107.4 ?
C59 C58 H58B . . 108.1 ?
C58 C59 H59A . . 108.9 ?
C58 C59 H59B . . 109.2 ?
C58 C59 C60 . . 113.1(7) ?
H59A C59 H59B . . 107.6 ?
C60 C59 H59A . . 108.5 ?
C60 C59 H59B . . 109.3 ?
C59 C60 H60A . . 108.3 ?
C59 C60 H60B . . 108.0 ?
H60A C60 H60B . . 107.4 ?
C61 C60 C59 . . 115.7(7) ?
C61 C60 H60A . . 108.7 ?
C61 C60 H60B . . 108.4 ?
C60 C61 H61A . . 109.5 ?
C60 C61 H61B . . 109.5 ?
C60 C61 H61C . . 109.5 ?
H61A C61 H61B . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C18 C62 H62A . . 108.3 ?
C18 C62 H62B . . 108.7 ?
H62A C62 H62B . . 107.5 ?
C63 C62 C18 . . 115.3(7) ?
C63 C62 H62A . . 108.0 ?
C63 C62 H62B . . 108.7 ?
C62 C63 H63A . . 108.9 ?
C62 C63 H63B . . 108.3 ?
H63A C63 H63B . . 107.6 ?
C64 C63 C62 . . 114.3(8) ?
C64 C63 H63A . . 109.2 ?
C64 C63 H63B . . 108.3 ?
C63 C64 H64A . . 107.8 ?
C63 C64 H64B . . 108.0 ?
C63 C64 C65 . . 116.8(7) ?
H64A C64 H64B . . 107.4 ?
C65 C64 H64A . . 107.9 ?
C65 C64 H64B . . 108.6 ?
C64 C65 H65A . . 108.6 ?
C64 C65 H65B . . 108.9 ?
H65A C65 H65B . . 107.6 ?
C66 C65 C64 . . 113.9(9) ?
C66 C65 H65A . . 108.2 ?
C66 C65 H65B . . 109.4 ?
C67 C66 H66A . . 108.7 ?
C67 C66 H66B . . 108.6 ?
C65 C66 C67 . . 114.3(12) ?
C65 C66 H66A . . 109.4 ?
C65 C66 H66B . . 108.1 ?
H66A C66 H66B . . 107.5 ?
C36 C69 H69A . . 110.7 ?
C36 C69 H69B . . 110.7 ?
H69A C69 H69B . . 108.8 ?
C70 C69 C36 . . 105.3(7) ?
C70 C69 H69A . . 110.8 ?
C70 C69 H69B . . 110.5 ?
C69 C70 H70A . . 108.7 ?
C69 C70 H70B . . 108.9 ?
C69 C70 C71 . . 113.7(8) ?
H70A C70 H70B . . 107.6 ?
C71 C70 H70A . . 109.1 ?
C71 C70 H70B . . 108.7 ?
C70 C71 H71A . . 109.0 ?
C70 C71 H71B . . 108.6 ?
H71A C71 H71B . . 107.7 ?
C72 C71 C70 . . 114.1(8) ?
C72 C71 H71A . . 108.6 ?
C72 C71 H71B . . 108.6 ?
C71 C72 H72A . . 108.1 ?
C71 C72 H72B . . 108.1 ?
C71 C72 C73 . . 116.5(9) ?
H72A C72 H72B . . 107.4 ?
C73 C72 H72A . . 107.9 ?
C73 C72 H72B . . 108.6 ?
C72 C73 H73A . . 108.4 ?
C72 C73 H73B . . 109.2 ?
H73A C73 H73B . . 107.7 ?
C74 C73 C72 . . 113.7(10) ?
C74 C73 H73A . . 109.1 ?
C74 C73 H73B . . 108.6 ?
C73 C74 H74A . . 109.5 ?
C73 C74 H74B . . 109.5 ?
C73 C74 H74C . . 109.5 ?
H74A C74 H74B . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
C10 O1B C55B . . 109.7(8) ?
C2B C1B Ir . . 125.6(6) ?
C2B C1B C6B . . 115.7(7) ?
C6B C1B Ir . . 118.6(5) ?
C1B C2B H2B . . 119.2 ?
C3B C2B C1B . . 121.6(8) ?
C3B C2B H2B . . 119.2 ?
C2B C3B C4B . . 120.7(7) ?
C2B C3B C12B . . 131.1(7) ?
C4B C3B C12B . . 108.1(6) ?
C3B C4B C18B . . 111.2(6) ?
C5B C4B C3B . . 120.2(6) ?
C5B C4B C18B . . 128.5(6) ?
C4B C5B H5B . . 120.7 ?
C4B C5B C6B . . 119.0(6) ?
C6B C5B H5B . . 120.3 ?
C1B C6B C7 . . 111.1(6) ?
C5B C6B C7 . . 125.5(6) ?
C5B C6B C1B . . 122.7(6) ?
C13B C12B C3B . . 130.6(7) ?
C13B C12B C17B . . 120.2(7) ?
C17B C12B C3B . . 109.2(6) ?
C12B C13B H13B . . 120.6 ?
C14B C13B C12B . . 118.7(8) ?
C14B C13B H13B . . 120.6 ?
C13B C14B H14B . . 119.5 ?
C13B C14B C15B . . 121.0(9) ?
C15B C14B H14B . . 119.5 ?
C14B C15B H15B . . 119.2 ?
C14B C15B C16B . . 120.7(8) ?
C16B C15B H15B . . 119.4 ?
C15B C16B H16B . . 120.9 ?
C17B C16B C15B . . 118.3(7) ?
C17B C16B H16B . . 120.8 ?
C12B C17B C18B . . 110.9(6) ?
C16B C17B C12B . . 121.0(6) ?
C16B C17B C18B . . 128.0(6) ?
C17B C18B C4B . . 100.6(6) ?
C17B C18B C56B . . 110.6(7) ?
C56B C18B C4B . . 112.5(7) ?
C62B C18B C4B . . 112.0(6) ?
C62B C18B C17B . . 112.0(7) ?
C62B C18B C56B . . 109.0(7) ?
O1B C55B H55D . . 109.5 ?
O1B C55B H55E . . 109.5 ?
O1B C55B H55F . . 109.5 ?
H55D C55B H55E . . 109.5 ?
H55D C55B H55F . . 109.5 ?
H55E C55B H55F . . 109.5 ?
C18B C56B H56C . . 108.2 ?
C18B C56B H56D . . 108.2 ?
H56C C56B H56D . . 107.4 ?
C57B C56B C18B . . 116.6(7) ?
C57B C56B H56C . . 108.3 ?
C57B C56B H56D . . 107.9 ?
C56B C57B H57C . . 109.0 ?
C56B C57B H57D . . 108.7 ?
H57C C57B H57D . . 107.7 ?
C58B C57B C56B . . 112.7(8) ?
C58B C57B H57C . . 109.6 ?
C58B C57B H57D . . 109.1 ?
C57B C58B H58C . . 108.4 ?
C57B C58B H58D . . 109.3 ?
H58C C58B H58D . . 107.5 ?
C59B C58B C57B . . 114.5(7) ?
C59B C58B H58C . . 107.8 ?
C59B C58B H58D . . 109.1 ?
C58B C59B H59C . . 107.1 ?
C58B C59B H59D . . 107.8 ?
H59C C59B H59D . . 107.1 ?
C60B C59B C58B . . 119.4(8) ?
C60B C59B H59C . . 107.1 ?
C60B C59B H59D . . 107.7 ?
C59B C60B H60C . . 108.0 ?
C59B C60B H60D . . 109.1 ?
H60C C60B H60D . . 107.4 ?
C61B C60B C59B . . 116.3(11) ?
C61B C60B H60C . . 108.4 ?
C61B C60B H60D . . 107.2 ?
C60B C61B H61D . . 109.5 ?
C60B C61B H61E . . 109.5 ?
C60B C61B H61F . . 109.5 ?
H61D C61B H61E . . 109.5 ?
H61D C61B H61F . . 109.5 ?
H61E C61B H61F . . 109.5 ?
C18B C62B H62C . . 108.3 ?
C18B C62B H62D . . 108.3 ?
H62C C62B H62D . . 107.4 ?
C63B C62B C18B . . 116.1(7) ?
C63B C62B H62C . . 108.4 ?
C63B C62B H62D . . 108.0 ?
C62B C63B H63C . . 109.0 ?
C62B C63B H63D . . 108.5 ?
C62B C63B C64B . . 114.3(7) ?
H63C C63B H63D . . 107.7 ?
C64B C63B H63C . . 109.2 ?
C64B C63B H63D . . 108.0 ?
C63B C64B H64C . . 109.0 ?
C63B C64B H64D . . 108.0 ?
H64C C64B H64D . . 107.6 ?
C65B C64B C63B . . 114.8(7) ?
C65B C64B H64C . . 108.7 ?
C65B C64B H64D . . 108.6 ?
C64B C65B H65C . . 108.7 ?
C64B C65B H65D . . 108.6 ?
H65C C65B H65D . . 107.5 ?
C66B C65B C64B . . 114.8(9) ?
C66B C65B H65C . . 108.2 ?
C66B C65B H65D . . 108.8 ?
C67 C66B C65B . . 111.3(12) ?
C67 C66B H66C . . 109.4 ?
C67 C66B H66D . . 109.4 ?
C65B C66B H66C . . 109.4 ?
C65B C66B H66D . . 109.4 ?
H66C C66B H66D . . 108.0 ?
C36 C69B H69C . . 105.9 ?
C36 C69B H69D . . 105.5 ?
H69C C69B H69D . . 106.1 ?
C70B C69B C36 . . 126.6(7) ?
C70B C69B H69C . . 105.9 ?
C70B C69B H69D . . 105.4 ?
C69B C70B H70C . . 108.8 ?
C69B C70B H70D . . 109.4 ?
C69B C70B C71B . . 112.2(8) ?
H70C C70B H70D . . 107.9 ?
C71B C70B H70C . . 108.9 ?
C71B C70B H70D . . 109.5 ?
C70B C71B H71C . . 108.8 ?
C70B C71B H71D . . 108.2 ?
H71C C71B H71D . . 107.5 ?
C72B C71B C70B . . 114.9(8) ?
C72B C71B H71C . . 108.8 ?
C72B C71B H71D . . 108.4 ?
C71B C72B H72C . . 108.5 ?
C71B C72B H72D . . 108.9 ?
C71B C72B C73B . . 114.1(9) ?
H72C C72B H72D . . 107.6 ?
C73B C72B H72C . . 108.8 ?
C73B C72B H72D . . 108.7 ?
C72B C73B H73C . . 108.8 ?
C72B C73B H73D . . 108.7 ?
C72B C73B C74B . . 114.8(10) ?
H73C C73B H73D . . 107.6 ?
C74B C73B H73C . . 108.2 ?
C74B C73B H73D . . 108.6 ?
C73B C74B H74D . . 109.5 ?
C73B C74B H74E . . 109.5 ?
C73B C74B H74F . . 109.5 ?
H74D C74B H74E . . 109.5 ?
H74D C74B H74F . . 109.5 ?
H74E C74B H74F . . 109.5 ?
C76 C77B H77A . . 110.6 ?
C76 C77B H77B . . 111.2 ?
C76 C77B C78B . . 105.3(6) ?
H77A C77B H77B . . 108.9 ?
C78B C77B H77A . . 109.9 ?
C78B C77B H77B . . 110.9 ?
C77B C78B H78A . . 112.0 ?
C77B C78B H78B . . 108.2 ?
H78A C78B H78B . . 108.1 ?
C79B C78B C77B . . 109.4(6) ?
C79B C78B H78A . . 109.6 ?
C79B C78B H78B . . 109.4 ?
C78B C79B H79A . . 109.3 ?
C78B C79B H79B . . 109.0 ?
C78B C79B C80B . . 112.3(6) ?
H79A C79B H79B . . 107.9 ?
C80B C79B H79A . . 109.1 ?
C80B C79B H79B . . 109.1 ?
C79B C80B H80A . . 109.7 ?
C79B C80B H80B . . 109.4 ?
C79B C80B H80C . . 109.3 ?
H80A C80B H80B . . 109.5 ?
H80A C80B H80C . . 109.5 ?
H80B C80B H80C . . 109.5 ?
C46B O3B C81B . . 116.4(6) ?
C43B N3B Ir . . 114.8(5) ?
C47B N3B Ir . . 125.6(7) ?
C47B N3B C43B . . 119.5(8) ?
C38B C37B Ir . . 128.5(5) ?
C38B C37B C42B . . 114.6(5) ?
C42B C37B Ir . . 116.8(4) ?
C37B C38B H38B . . 118.5 ?
C39B C38B C37B . . 121.9(6) ?
C39B C38B H38B . . 119.6 ?
C38B C39B C40B . . 120.6(6) ?
C38B C39B C48B . . 130.6(8) ?
C40B C39B C48B . . 108.7(6) ?
C39B C40B C54B . . 110.9(6) ?
C41B C40B C39B . . 120.5(6) ?
C41B C40B C54B . . 128.6(6) ?
C40B C41B H41B . . 120.7 ?
C40B C41B C42B . . 118.8(6) ?
C42B C41B H41B . . 120.5 ?
C37B C42B C43B . . 114.0(5) ?
C41B C42B C37B . . 123.6(6) ?
C41B C42B C43B . . 122.1(6) ?
N3B C43B C42B . . 115.9(6) ?
N3B C43B C44B . . 118.3(6) ?
C44B C43B C42B . . 125.8(6) ?
C43B C44B H44B . . 118.9 ?
C45B C44B C43B . . 121.5(6) ?
C45B C44B H44B . . 119.6 ?
C44B C45B H45B . . 120.6 ?
C44B C45B C46B . . 118.9(7) ?
C46B C45B H45B . . 120.5 ?
O3B C46B C45B . . 126.7(7) ?
O3B C46B C47B . . 115.2(7) ?
C45B C46B C47B . . 118.1(8) ?
N3B C47B C46B . . 123.5(10) ?
N3B C47B H47B . . 118.3 ?
C46B C47B H47B . . 118.2 ?
C49B C48B C39B . . 131.2(8) ?
C49B C48B C53B . . 120.3(7) ?
C53B C48B C39B . . 108.5(7) ?
C48B C49B H49B . . 120.2 ?
C48B C49B C50B . . 119.1(8) ?
C50B C49B H49B . . 120.7 ?
C49B C50B H50B . . 119.5 ?
C51B C50B C49B . . 120.4(8) ?
C51B C50B H50B . . 120.0 ?
C50B C51B H51B . . 119.4 ?
C50B C51B C52B . . 121.1(8) ?
C52B C51B H51B . . 119.5 ?
C51B C52B H52B . . 120.5 ?
C51B C52B C53B . . 118.5(7) ?
C53B C52B H52B . . 121.0 ?
C48B C53B C52B . . 120.5(8) ?
C48B C53B C54B . . 111.8(6) ?
C52B C53B C54B . . 127.8(7) ?
C53B C54B C40B . . 100.1(6) ?
C53B C54B C82B . . 111.5(7) ?
C53B C54B C88B . . 111.9(6) ?
C82B C54B C40B . . 112.0(6) ?
C88B C54B C40B . . 113.1(6) ?
C88B C54B C82B . . 108.2(6) ?
O3B C81B H81A . . 109.5 ?
O3B C81B H81B . . 109.5 ?
O3B C81B H81C . . 109.5 ?
H81A C81B H81B . . 109.5 ?
H81A C81B H81C . . 109.5 ?
H81B C81B H81C . . 109.5 ?
C54B C82B H82A . . 108.0 ?
C54B C82B H82B . . 108.7 ?
H82A C82B H82B . . 107.3 ?
C83B C82B C54B . . 116.7(8) ?
C83B C82B H82A . . 107.4 ?
C83B C82B H82B . . 108.5 ?
C82B C83B H83A . . 110.2 ?
C82B C83B H83B . . 109.1 ?
H83A C83B H83B . . 108.1 ?
C84B C83B C82B . . 108.3(9) ?
C84B C83B H83A . . 104.7 ?
C84B C83B H83B . . 116.3 ?
C83B C84B H84A . . 106.8 ?
C83B C84B H84B . . 106.8 ?
H84A C84B H84B . . 106.7 ?
C85B C84B C83B . . 122.1(10) ?
C85B C84B H84A . . 106.8 ?
C85B C84B H84B . . 106.8 ?
C84B C85B H85A . . 108.4 ?
C84B C85B H85B . . 108.4 ?
C84B C85B C86B . . 115.7(9) ?
H85A C85B H85B . . 107.4 ?
C86B C85B H85A . . 108.4 ?
C86B C85B H85B . . 108.4 ?
C85B C86B H86A . . 107.8 ?
C85B C86B H86B . . 107.8 ?
H86A C86B H86B . . 107.1 ?
C87B C86B C85B . . 118.2(8) ?
C87B C86B H86A . . 107.8 ?
C87B C86B H86B . . 107.8 ?
C86B C87B H87A . . 109.5 ?
C86B C87B H87B . . 109.5 ?
C86B C87B H87C . . 109.5 ?
H87A C87B H87B . . 109.5 ?
H87A C87B H87C . . 109.5 ?
H87B C87B H87C . . 109.5 ?
C54B C88B H88A . . 107.9 ?
C54B C88B H88B . . 107.9 ?
H88A C88B H88B . . 107.2 ?
C89B C88B C54B . . 117.5(6) ?
C89B C88B H88A . . 107.9 ?
C89B C88B H88B . . 107.9 ?
C88B C89B H89A . . 109.0 ?
C88B C89B H89B . . 109.0 ?
H89A C89B H89B . . 107.8 ?
C90B C89B C88B . . 112.9(5) ?
C90B C89B H89A . . 109.0 ?
C90B C89B H89B . . 109.0 ?
C89B C90B H90A . . 108.7 ?
C89B C90B H90B . . 108.7 ?
C89B C90B C91B . . 114.2(6) ?
H90A C90B H90B . . 107.6 ?
C91B C90B H90A . . 108.7 ?
C91B C90B H90B . . 108.7 ?
C90B C91B H91A . . 108.2 ?
C90B C91B H91B . . 108.2 ?
C90B C91B C92B . . 116.5(7) ?
H91A C91B H91B . . 107.3 ?
C92B C91B H91A . . 108.2 ?
C92B C91B H91B . . 108.2 ?
C91B C92B H92A . . 112.6 ?
C91B C92B H92B . . 112.6 ?
C91B C92B C93B . . 95.7(7) ?
H92A C92B H92B . . 110.1 ?
C93B C92B H92A . . 112.6 ?
C93B C92B H92B . . 112.6 ?
C92B C93B H93A . . 109.5 ?
C92B C93B H93B . . 109.5 ?
C92B C93B H93C . . 109.5 ?
H93A C93B H93B . . 109.5 ?
H93A C93B H93C . . 109.5 ?
H93B C93B H93C . . 109.5 ?
C46 O3 C81 . . 116.2(6) ?
C43 N3 Ir . . 112.4(5) ?
C47 N3 Ir . . 125.9(6) ?
C47 N3 C43 . . 121.7(7) ?
C38 C37 Ir . . 127.1(5) ?
C38 C37 C42 . . 119.1(6) ?
C42 C37 Ir . . 113.9(5) ?
C37 C38 H38 . . 120.3 ?
C39 C38 C37 . . 119.8(6) ?
C39 C38 H38 . . 119.9 ?
C38 C39 C40 . . 120.9(7) ?
C38 C39 C48 . . 130.2(8) ?
C40 C39 C48 . . 108.9(6) ?
C39 C40 C54 . . 110.1(6) ?
C41 C40 C39 . . 121.4(6) ?
C41 C40 C54 . . 128.4(7) ?
C40 C41 H41 . . 121.2 ?
C40 C41 C42 . . 117.6(6) ?
C42 C41 H41 . . 121.2 ?
C37 C42 C43 . . 117.0(5) ?
C41 C42 C37 . . 121.1(6) ?
C41 C42 C43 . . 121.9(6) ?
N3 C43 C42 . . 115.4(6) ?
N3 C43 C44 . . 116.7(6) ?
C44 C43 C42 . . 127.8(6) ?
C43 C44 H44 . . 118.5 ?
C45 C44 C43 . . 122.4(6) ?
C45 C44 H44 . . 119.1 ?
C44 C45 H45 . . 120.8 ?
C44 C45 C46 . . 119.0(6) ?
C46 C45 H45 . . 120.3 ?
O3 C46 C45 . . 127.5(7) ?
O3 C46 C47 . . 114.7(8) ?
C45 C46 C47 . . 117.8(7) ?
N3 C47 C46 . . 122.3(8) ?
N3 C47 H47 . . 118.8 ?
C46 C47 H47 . . 118.8 ?
C49 C48 C39 . . 130.7(7) ?
C53 C48 C39 . . 108.5(7) ?
C53 C48 C49 . . 120.8(7) ?
C48 C49 H49 . . 120.6 ?
C50 C49 C48 . . 118.8(7) ?
C50 C49 H49 . . 120.6 ?
C49 C50 H50 . . 119.6 ?
C51 C50 C49 . . 120.7(7) ?
C51 C50 H50 . . 119.7 ?
C50 C51 H51 . . 119.2 ?
C50 C51 C52 . . 121.2(8) ?
C52 C51 H51 . . 119.6 ?
C51 C52 H52 . . 120.7 ?
C51 C52 C53 . . 118.4(8) ?
C53 C52 H52 . . 120.8 ?
C48 C53 C52 . . 120.1(8) ?
C48 C53 C54 . . 111.9(7) ?
C52 C53 C54 . . 128.0(8) ?
C53 C54 C40 . . 100.5(6) ?
C53 C54 C82 . . 112.8(7) ?
C53 C54 C88 . . 109.7(7) ?
C82 C54 C40 . . 111.3(7) ?
C82 C54 C88 . . 110.8(6) ?
C88 C54 C40 . . 111.4(6) ?
C76 C77 H77C . . 107.3 ?
C76 C77 H77D . . 106.7 ?
H77C C77 H77D . . 106.8 ?
C78 C77 C76 . . 120.8(7) ?
C78 C77 H77C . . 107.6 ?
C78 C77 H77D . . 106.9 ?
C77 C78 H78C . . 106.9 ?
C77 C78 H78D . . 110.4 ?
H78C C78 H78D . . 106.1 ?
C79 C78 C77 . . 121.9(7) ?
C79 C78 H78C . . 104.9 ?
C79 C78 H78D . . 105.5 ?
C78 C79 H79C . . 108.6 ?
C78 C79 H79D . . 109.0 ?
C78 C79 C80 . . 114.2(7) ?
H79C C79 H79D . . 107.6 ?
C80 C79 H79C . . 108.8 ?
C80 C79 H79D . . 108.4 ?
C79 C80 H80D . . 109.6 ?
C79 C80 H80E . . 109.2 ?
C79 C80 H80F . . 109.7 ?
H80D C80 H80E . . 109.5 ?
H80D C80 H80F . . 109.5 ?
H80E C80 H80F . . 109.4 ?
O3 C81 H81D . . 109.5 ?
O3 C81 H81E . . 109.5 ?
O3 C81 H81F . . 109.5 ?
H81D C81 H81E . . 109.5 ?
H81D C81 H81F . . 109.5 ?
H81E C81 H81F . . 109.5 ?
C54 C82 H82C . . 108.7 ?
C54 C82 H82D . . 108.6 ?
C54 C82 C83 . . 114.8(7) ?
H82C C82 H82D . . 107.6 ?
C83 C82 H82C . . 108.4 ?
C83 C82 H82D . . 108.5 ?
C82 C83 H83C . . 108.1 ?
C82 C83 H83D . . 108.4 ?
H83C C83 H83D . . 107.4 ?
C84 C83 C82 . . 116.0(8) ?
C84 C83 H83C . . 108.3 ?
C84 C83 H83D . . 108.4 ?
C83 C84 H84C . . 109.0 ?
C83 C84 H84D . . 109.1 ?
C83 C84 C85 . . 114.1(8) ?
H84C C84 H84D . . 107.8 ?
C85 C84 H84C . . 112.9 ?
C85 C84 H84D . . 103.7 ?
C84 C85 H85C . . 107.8 ?
C84 C85 H85D . . 107.8 ?
H85C C85 H85D . . 107.1 ?
C86 C85 C84 . . 118.0(9) ?
C86 C85 H85C . . 107.8 ?
C86 C85 H85D . . 107.8 ?
C85 C86 H86C . . 113.4 ?
C85 C86 H86D . . 105.8 ?
C85 C86 C87 . . 112.4(9) ?
H86C C86 H86D . . 107.4 ?
C87 C86 H86C . . 109.3 ?
C87 C86 H86D . . 108.3 ?
C86 C87 H87D . . 108.6 ?
C86 C87 H87E . . 110.5 ?
C86 C87 H87F . . 109.4 ?
H87D C87 H87E . . 109.5 ?
H87D C87 H87F . . 109.5 ?
H87E C87 H87F . . 109.4 ?
C54 C88 H88C . . 108.5 ?
C54 C88 H88D . . 108.5 ?
C54 C88 C89 . . 115.0(7) ?
H88C C88 H88D . . 107.5 ?
C89 C88 H88C . . 108.5 ?
C89 C88 H88D . . 108.5 ?
C88 C89 H89C . . 105.4 ?
C88 C89 H89D . . 105.4 ?
C88 C89 C90 . . 127.4(7) ?
H89C C89 H89D . . 106.0 ?
C90 C89 H89C . . 105.4 ?
C90 C89 H89D . . 105.4 ?
C89 C90 H90C . . 108.8 ?
C89 C90 H90D . . 108.8 ?
H90C C90 H90D . . 107.7 ?
C91 C90 C89 . . 113.7(9) ?
C91 C90 H90C . . 108.8 ?
C91 C90 H90D . . 108.8 ?
C90 C91 H91C . . 108.9 ?
C90 C91 H91D . . 108.9 ?
C90 C91 C92 . . 113.2(10) ?
H91C C91 H91D . . 107.7 ?
C92 C91 H91C . . 108.9 ?
C92 C91 H91D . . 108.9 ?
C91 C92 H92C . . 109.2 ?
C91 C92 H92D . . 109.2 ?
C91 C92 C93 . . 111.9(10) ?
H92C C92 H92D . . 107.9 ?
C93 C92 H92C . . 109.2 ?
C93 C92 H92D . . 109.2 ?
C92 C93 H93D . . 109.5 ?
C92 C93 H93E . . 109.5 ?
C92 C93 H93F . . 109.5 ?
H93D C93 H93E . . 109.5 ?
H93D C93 H93F . . 109.5 ?
H93E C93 H93F . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
H1SD C1S H1SE . . 109.5 ?
H1SD C1S H1SF . . 109.5 ?
H1SE C1S H1SF . . 109.5 ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
C2S' C1S H1SD . . 109.5 ?
C2S' C1S H1SE . . 109.5 ?
C2S' C1S H1SF . . 109.5 ?
C1S C2S H2SA . . 110.0 ?
C1S C2S H2SB . . 110.0 ?
C1S C2S C3S . . 108.7(8) ?
H2SA C2S H2SB . . 108.3 ?
C3S C2S H2SA . . 110.0 ?
C3S C2S H2SB . . 110.0 ?
C2S C3S H3SA . . 109.3 ?
C2S C3S H3SB . . 109.3 ?
H3SA C3S H3SB . . 108.0 ?
C4S C3S C2S . . 111.5(9) ?
C4S C3S H3SA . . 109.3 ?
C4S C3S H3SB . . 109.3 ?
C3S C4S H4SA . . 112.8 ?
C3S C4S H4SB . . 112.8 ?
C3S C4S C5S . . 94.5(9) ?
H4SA C4S H4SB . . 110.3 ?
C5S C4S H4SA . . 112.8 ?
C5S C4S H4SB . . 112.8 ?
C4S C5S H5SA . . 109.5 ?
C4S C5S H5SB . . 109.5 ?
C4S C5S H5SC . . 109.5 ?
H5SA C5S H5SB . . 109.5 ?
H5SA C5S H5SC . . 109.5 ?
H5SB C5S H5SC . . 109.5 ?
C1S C2S' H2SC . . 103.4 ?
C1S C2S' H2SD . . 103.4 ?
H2SC C2S' H2SD . . 105.2 ?
C3S' C2S' C1S . . 135.1(10) ?
C3S' C2S' H2SC . . 103.4 ?
C3S' C2S' H2SD . . 103.4 ?
C2S' C3S' H3SC . . 108.1 ?
C2S' C3S' H3SD . . 108.1 ?
C2S' C3S' C4S' . . 116.7(10) ?
H3SC C3S' H3SD . . 107.3 ?
C4S' C3S' H3SC . . 108.1 ?
C4S' C3S' H3SD . . 108.1 ?
C3S' C4S' H4SC . . 106.3 ?
C3S' C4S' H4SD . . 106.3 ?
C3S' C4S' C5S' . . 123.9(12) ?
H4SC C4S' H4SD . . 106.4 ?
C5S' C4S' H4SC . . 106.3 ?
C5S' C4S' H4SD . . 106.3 ?
C4S' C5S' H5SD . . 109.5 ?
C4S' C5S' H5SE . . 109.5 ?
C4S' C5S' H5SF . . 109.5 ?
H5SD C5S' H5SE . . 109.5 ?
H5SD C5S' H5SF . . 109.5 ?
H5SE C5S' H5SF . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir N1 . 2.121(3) ?
Ir N2 . 2.135(3) ?
Ir C19 . 2.020(4) ?
Ir C1 . 2.017(7) ?
Ir C1B . 2.013(7) ?
Ir N3B . 2.142(7) ?
Ir C37B . 2.045(6) ?
Ir N3 . 2.128(7) ?
Ir C37 . 1.998(6) ?
O2 C28 . 1.362(4) ?
O2 C68 . 1.434(4) ?
N1 C7 . 1.362(4) ?
N1 C11 . 1.343(4) ?
N2 C25 . 1.369(4) ?
N2 C29 . 1.327(4) ?
C7 C8 . 1.386(5) ?
C7 C6 . 1.505(7) ?
C7 C6B . 1.474(7) ?
C8 H8 . 0.9499 ?
C8 C9 . 1.380(5) ?
C9 H9 . 0.9502 ?
C9 C10 . 1.379(5) ?
C10 C11 . 1.386(5) ?
C10 O1 . 1.378(11) ?
C10 O1B . 1.397(11) ?
C11 H11 . 0.9495 ?
C19 C20 . 1.411(5) ?
C19 C24 . 1.421(5) ?
C20 H20 . 0.9496 ?
C20 C21 . 1.389(5) ?
C21 C22 . 1.394(6) ?
C21 C30 . 1.470(5) ?
C22 C23 . 1.379(5) ?
C22 C36 . 1.529(5) ?
C23 H23 . 0.9499 ?
C23 C24 . 1.398(5) ?
C24 C25 . 1.460(5) ?
C25 C26 . 1.392(5) ?
C26 H26 . 0.9502 ?
C26 C27 . 1.367(5) ?
C27 H27 . 0.9497 ?
C27 C28 . 1.382(5) ?
C28 C29 . 1.385(5) ?
C29 H29 . 0.9506 ?
C30 C31 . 1.395(5) ?
C30 C35 . 1.391(6) ?
C31 H31 . 0.9502 ?
C31 C32 . 1.388(5) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.377(6) ?
C33 H33 . 0.9497 ?
C33 C34 . 1.386(6) ?
C34 H34 . 0.9501 ?
C34 C35 . 1.385(5) ?
C35 C36 . 1.524(6) ?
C36 C75 . 1.534(6) ?
C36 C69 . 1.573(10) ?
C36 C69B . 1.603(11) ?
C67 H67A . 0.9805 ?
C67 H67B . 0.9804 ?
C67 H67C . 0.9797 ?
C67 H67D . 0.9803 ?
C67 H67E . 0.9801 ?
C67 H67F . 0.9798 ?
C67 C66 . 1.639(16) ?
C67 C66B . 1.425(17) ?
C68 H68A . 0.9800 ?
C68 H68B . 0.9800 ?
C68 H68C . 0.9800 ?
C75 H75A . 0.9900 ?
C75 H75B . 0.9902 ?
C75 C76 . 1.519(5) ?
C76 H76A . 0.9899 ?
C76 H76B . 0.9899 ?
C76 C77B . 1.476(7) ?
C76 C77 . 1.572(7) ?
O1 C55 . 1.426(12) ?
C1 C2 . 1.392(9) ?
C1 C6 . 1.418(9) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.385(9) ?
C3 C4 . 1.392(8) ?
C3 C12 . 1.474(8) ?
C4 C5 . 1.370(8) ?
C4 C18 . 1.550(8) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.418(8) ?
C12 C13 . 1.386(9) ?
C12 C17 . 1.396(8) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.375(9) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.395(9) ?
C15 H15 . 0.9502 ?
C15 C16 . 1.372(9) ?
C16 H16 . 0.9498 ?
C16 C17 . 1.387(8) ?
C17 C18 . 1.529(9) ?
C18 C56 . 1.539(11) ?
C18 C62 . 1.555(10) ?
C55 H55A . 0.9800 ?
C55 H55B . 0.9800 ?
C55 H55C . 0.9800 ?
C56 H56A . 0.9903 ?
C56 H56B . 0.9899 ?
C56 C57 . 1.522(10) ?
C57 H57A . 0.9898 ?
C57 H57B . 0.9907 ?
C57 C58 . 1.531(10) ?
C58 H58A . 0.9898 ?
C58 H58B . 0.9896 ?
C58 C59 . 1.486(13) ?
C59 H59A . 0.9897 ?
C59 H59B . 0.9899 ?
C59 C60 . 1.619(12) ?
C60 H60A . 0.9901 ?
C60 H60B . 0.9903 ?
C60 C61 . 1.505(10) ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
C62 H62A . 0.9898 ?
C62 H62B . 0.9906 ?
C62 C63 . 1.522(10) ?
C63 H63A . 0.9901 ?
C63 H63B . 0.9900 ?
C63 C64 . 1.517(11) ?
C64 H64A . 0.9905 ?
C64 H64B . 0.9900 ?
C64 C65 . 1.535(11) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9899 ?
C65 C66 . 1.516(15) ?
C66 H66A . 0.9895 ?
C66 H66B . 0.9901 ?
C69 H69A . 0.9895 ?
C69 H69B . 0.9900 ?
C69 C70 . 1.516(11) ?
C70 H70A . 0.9898 ?
C70 H70B . 0.9912 ?
C70 C71 . 1.522(13) ?
C71 H71A . 0.9904 ?
C71 H71B . 0.9895 ?
C71 C72 . 1.504(13) ?
C72 H72A . 0.9903 ?
C72 H72B . 0.9897 ?
C72 C73 . 1.511(14) ?
C73 H73A . 0.9898 ?
C73 H73B . 0.9907 ?
C73 C74 . 1.503(13) ?
C74 H74A . 0.9800 ?
C74 H74B . 0.9800 ?
C74 H74C . 0.9800 ?
O1B C55B . 1.422(13) ?
C1B C2B . 1.405(9) ?
C1B C6B . 1.431(9) ?
C2B H2B . 0.9500 ?
C2B C3B . 1.394(9) ?
C3B C4B . 1.396(9) ?
C3B C12B . 1.468(9) ?
C4B C5B . 1.372(8) ?
C4B C18B . 1.543(9) ?
C5B H5B . 0.9497 ?
C5B C6B . 1.405(8) ?
C12B C13B . 1.385(9) ?
C12B C17B . 1.399(8) ?
C13B H13B . 0.9500 ?
C13B C14B . 1.384(9) ?
C14B H14B . 0.9500 ?
C14B C15B . 1.387(9) ?
C15B H15B . 0.9497 ?
C15B C16B . 1.392(9) ?
C16B H16B . 0.9508 ?
C16B C17B . 1.382(8) ?
C17B C18B . 1.529(9) ?
C18B C56B . 1.541(10) ?
C18B C62B . 1.526(12) ?
C55B H55D . 0.9800 ?
C55B H55E . 0.9800 ?
C55B H55F . 0.9800 ?
C56B H56C . 0.9904 ?
C56B H56D . 0.9900 ?
C56B C57B . 1.526(11) ?
C57B H57C . 0.9904 ?
C57B H57D . 0.9900 ?
C57B C58B . 1.520(11) ?
C58B H58C . 0.9901 ?
C58B H58D . 0.9895 ?
C58B C59B . 1.519(11) ?
C59B H59C . 0.9897 ?
C59B H59D . 0.9899 ?
C59B C60B . 1.514(13) ?
C60B H60C . 0.9902 ?
C60B H60D . 0.9898 ?
C60B C61B . 1.430(13) ?
C61B H61D . 0.9800 ?
C61B H61E . 0.9800 ?
C61B H61F . 0.9800 ?
C62B H62C . 0.9892 ?
C62B H62D . 0.9892 ?
C62B C63B . 1.516(11) ?
C63B H63C . 0.9901 ?
C63B H63D . 0.9902 ?
C63B C64B . 1.537(11) ?
C64B H64C . 0.9908 ?
C64B H64D . 0.9899 ?
C64B C65B . 1.528(11) ?
C65B H65C . 0.9893 ?
C65B H65D . 0.9902 ?
C65B C66B . 1.520(15) ?
C66B H66C . 0.9900 ?
C66B H66D . 0.9900 ?
C69B H69C . 0.9910 ?
C69B H69D . 0.9899 ?
C69B C70B . 1.510(11) ?
C70B H70C . 0.9901 ?
C70B H70D . 0.9900 ?
C70B C71B . 1.526(13) ?
C71B H71C . 0.9900 ?
C71B H71D . 0.9901 ?
C71B C72B . 1.505(11) ?
C72B H72C . 0.9895 ?
C72B H72D . 0.9902 ?
C72B C73B . 1.516(15) ?
C73B H73C . 0.9908 ?
C73B H73D . 0.9899 ?
C73B C74B . 1.525(13) ?
C74B H74D . 0.9800 ?
C74B H74E . 0.9800 ?
C74B H74F . 0.9800 ?
C77B H77A . 0.9888 ?
C77B H77B . 0.9899 ?
C77B C78B . 1.508(8) ?
C78B H78A . 0.9898 ?
C78B H78B . 0.9901 ?
C78B C79B . 1.504(10) ?
C79B H79A . 0.9898 ?
C79B H79B . 0.9899 ?
C79B C80B . 1.511(10) ?
C80B H80A . 0.9805 ?
C80B H80B . 0.9802 ?
C80B H80C . 0.9802 ?
O3B C46B . 1.366(9) ?
O3B C81B . 1.445(9) ?
N3B C43B . 1.376(9) ?
N3B C47B . 1.330(9) ?
C37B C38B . 1.420(8) ?
C37B C42B . 1.434(8) ?
C38B H38B . 0.9497 ?
C38B C39B . 1.392(9) ?
C39B C40B . 1.399(10) ?
C39B C48B . 1.462(9) ?
C40B C41B . 1.371(9) ?
C40B C54B . 1.544(9) ?
C41B H41B . 0.9504 ?
C41B C42B . 1.399(8) ?
C42B C43B . 1.463(9) ?
C43B C44B . 1.411(8) ?
C44B H44B . 0.9499 ?
C44B C45B . 1.368(9) ?
C45B H45B . 0.9499 ?
C45B C46B . 1.387(10) ?
C46B C47B . 1.390(10) ?
C47B H47B . 0.9503 ?
C48B C49B . 1.380(10) ?
C48B C53B . 1.395(10) ?
C49B H49B . 0.9497 ?
C49B C50B . 1.399(10) ?
C50B H50B . 0.9499 ?
C50B C51B . 1.382(11) ?
C51B H51B . 0.9497 ?
C51B C52B . 1.383(11) ?
C52B H52B . 0.9500 ?
C52B C53B . 1.402(9) ?
C53B C54B . 1.524(11) ?
C54B C82B . 1.542(11) ?
C54B C88B . 1.534(9) ?
C81B H81A . 0.9800 ?
C81B H81B . 0.9800 ?
C81B H81C . 0.9800 ?
C82B H82A . 0.9899 ?
C82B H82B . 0.9900 ?
C82B C83B . 1.531(13) ?
C83B H83A . 0.9897 ?
C83B H83B . 0.9898 ?
C83B C84B . 1.522(11) ?
C84B H84A . 0.9900 ?
C84B H84B . 0.9900 ?
C84B C85B . 1.357(11) ?
C85B H85A . 0.9900 ?
C85B H85B . 0.9900 ?
C85B C86B . 1.535(12) ?
C86B H86A . 0.9900 ?
C86B H86B . 0.9900 ?
C86B C87B . 1.499(13) ?
C87B H87A . 0.9800 ?
C87B H87B . 0.9800 ?
C87B H87C . 0.9800 ?
C88B H88A . 0.9900 ?
C88B H88B . 0.9900 ?
C88B C89B . 1.519(8) ?
C89B H89A . 0.9900 ?
C89B H89B . 0.9900 ?
C89B C90B . 1.515(8) ?
C90B H90A . 0.9900 ?
C90B H90B . 0.9900 ?
C90B C91B . 1.524(9) ?
C91B H91A . 0.9900 ?
C91B H91B . 0.9900 ?
C91B C92B . 1.544(10) ?
C92B H92A . 0.9900 ?
C92B H92B . 0.9900 ?
C92B C93B . 1.654(10) ?
C93B H93A . 0.9800 ?
C93B H93B . 0.9800 ?
C93B H93C . 0.9800 ?
O3 C46 . 1.359(9) ?
O3 C81 . 1.437(8) ?
N3 C43 . 1.375(9) ?
N3 C47 . 1.320(9) ?
C37 C38 . 1.388(8) ?
C37 C42 . 1.422(9) ?
C38 H38 . 0.9503 ?
C38 C39 . 1.383(9) ?
C39 C40 . 1.394(10) ?
C39 C48 . 1.463(9) ?
C40 C41 . 1.383(9) ?
C40 C54 . 1.550(10) ?
C41 H41 . 0.9505 ?
C41 C42 . 1.413(8) ?
C42 C43 . 1.447(9) ?
C43 C44 . 1.405(8) ?
C44 H44 . 0.9502 ?
C44 C45 . 1.369(9) ?
C45 H45 . 0.9495 ?
C45 C46 . 1.386(10) ?
C46 C47 . 1.403(10) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.393(10) ?
C48 C53 . 1.386(10) ?
C49 H49 . 0.9500 ?
C49 C50 . 1.389(9) ?
C50 H50 . 0.9497 ?
C50 C51 . 1.378(10) ?
C51 H51 . 0.9501 ?
C51 C52 . 1.385(12) ?
C52 H52 . 0.9501 ?
C52 C53 . 1.410(10) ?
C53 C54 . 1.514(11) ?
C54 C82 . 1.525(12) ?
C54 C88 . 1.547(9) ?
C77 H77C . 0.9897 ?
C77 H77D . 0.9900 ?
C77 C78 . 1.554(8) ?
C78 H78C . 0.9899 ?
C78 H78D . 0.9904 ?
C78 C79 . 1.504(10) ?
C79 H79C . 0.9899 ?
C79 H79D . 0.9901 ?
C79 C80 . 1.522(11) ?
C80 H80D . 0.9799 ?
C80 H80E . 0.9802 ?
C80 H80F . 0.9802 ?
C81 H81D . 0.9800 ?
C81 H81E . 0.9800 ?
C81 H81F . 0.9800 ?
C82 H82C . 0.9902 ?
C82 H82D . 0.9899 ?
C82 C83 . 1.538(12) ?
C83 H83C . 0.9905 ?
C83 H83D . 0.9900 ?
C83 C84 . 1.494(11) ?
C84 H84C . 0.9905 ?
C84 H84D . 0.9902 ?
C84 C85 . 1.556(10) ?
C85 H85C . 0.9900 ?
C85 H85D . 0.9900 ?
C85 C86 . 1.447(11) ?
C86 H86C . 0.9898 ?
C86 H86D . 0.9897 ?
C86 C87 . 1.524(13) ?
C87 H87D . 0.9796 ?
C87 H87E . 0.9798 ?
C87 H87F . 0.9806 ?
C88 H88C . 0.9900 ?
C88 H88D . 0.9900 ?
C88 C89 . 1.556(9) ?
C89 H89C . 0.9900 ?
C89 H89D . 0.9900 ?
C89 C90 . 1.673(10) ?
C90 H90C . 0.9900 ?
C90 H90D . 0.9900 ?
C90 C91 . 1.384(10) ?
C91 H91C . 0.9900 ?
C91 H91D . 0.9900 ?
C91 C92 . 1.482(11) ?
C92 H92C . 0.9900 ?
C92 H92D . 0.9900 ?
C92 C93 . 1.502(11) ?
C93 H93D . 0.9800 ?
C93 H93E . 0.9800 ?
C93 H93F . 0.9800 ?
C1S H1SA . 0.9800 ?
C1S H1SB . 0.9800 ?
C1S H1SC . 0.9800 ?
C1S H1SD . 0.9800 ?
C1S H1SE . 0.9800 ?
C1S H1SF . 0.9800 ?
C1S C2S . 1.531(6) ?
C1S C2S' . 1.518(8) ?
C2S H2SA . 0.9900 ?
C2S H2SB . 0.9900 ?
C2S C3S . 1.570(9) ?
C3S H3SA . 0.9900 ?
C3S H3SB . 0.9900 ?
C3S C4S . 1.543(9) ?
C4S H4SA . 0.9900 ?
C4S H4SB . 0.9900 ?
C4S C5S . 1.561(7) ?
C5S H5SA . 0.9800 ?
C5S H5SB . 0.9800 ?
C5S H5SC . 0.9800 ?
C2S' H2SC . 0.9900 ?
C2S' H2SD . 0.9900 ?
C2S' C3S' . 1.470(9) ?
C3S' H3SC . 0.9900 ?
C3S' H3SD . 0.9900 ?
C3S' C4S' . 1.530(7) ?
C4S' H4SC . 0.9900 ?
C4S' H4SD . 0.9900 ?
C4S' C5S' . 1.543(7) ?
C5S' H5SD . 0.9800 ?
C5S' H5SE . 0.9800 ?
C5S' H5SF . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ir N1 C7 C8 . . . . 178.8(3) ?
Ir N1 C7 C6 . . . . 8.9(5) ?
Ir N1 C7 C6B . . . . -10.1(5) ?
Ir N1 C11 C10 . . . . -179.0(3) ?
Ir N2 C25 C24 . . . . 1.9(3) ?
Ir N2 C25 C26 . . . . 179.9(2) ?
Ir N2 C29 C28 . . . . -178.1(2) ?
Ir C19 C20 C21 . . . . 178.9(3) ?
Ir C19 C24 C23 . . . . 178.6(3) ?
Ir C19 C24 C25 . . . . -2.0(4) ?
Ir C1 C2 C3 . . . . -174.8(7) ?
Ir C1 C6 C7 . . . . 5.5(9) ?
Ir C1 C6 C5 . . . . 174.9(6) ?
Ir C1B C2B C3B . . . . -178.6(6) ?
Ir C1B C6B C7 . . . . -11.4(9) ?
Ir C1B C6B C5B . . . . 177.6(6) ?
Ir N3B C43B C42B . . . . -2.4(10) ?
Ir N3B C43B C44B . . . . 177.0(6) ?
Ir N3B C47B C46B . . . . -179.2(9) ?
Ir C37B C38B C39B . . . . -174.0(6) ?
Ir C37B C42B C41B . . . . 176.4(6) ?
Ir C37B C42B C43B . . . . 2.3(9) ?
Ir N3 C43 C42 . . . . 1.6(10) ?
Ir N3 C43 C44 . . . . 178.8(5) ?
Ir N3 C47 C46 . . . . -177.1(9) ?
Ir C37 C38 C39 . . . . -178.1(6) ?
Ir C37 C42 C41 . . . . 176.3(6) ?
Ir C37 C42 C43 . . . . -6.0(9) ?
O2 C28 C29 N2 . . . . 179.1(3) ?
N1 C7 C8 C9 . . . . 1.1(6) ?
N1 C7 C6 C1 . . . . -9.8(9) ?
N1 C7 C6 C5 . . . . -179.6(6) ?
N1 C7 C6B C1B . . . . 13.7(8) ?
N1 C7 C6B C5B . . . . -175.6(6) ?
N2 C25 C26 C27 . . . . -1.7(5) ?
C7 N1 C11 C10 . . . . 1.1(5) ?
C7 C8 C9 C10 . . . . -0.7(6) ?
C8 C7 C6 C1 . . . . -178.5(6) ?
C8 C7 C6 C5 . . . . 11.7(10) ?
C8 C7 C6B C1B . . . . -175.7(6) ?
C8 C7 C6B C5B . . . . -5.0(10) ?
C8 C9 C10 C11 . . . . 0.5(6) ?
C8 C9 C10 O1 . . . . -171.1(6) ?
C8 C9 C10 O1B . . . . 166.1(6) ?
C9 C10 C11 N1 . . . . -0.7(6) ?
C9 C10 O1 C55 . . . . -0.5(12) ?
C9 C10 O1B C55B . . . . 19.3(12) ?
C11 N1 C7 C8 . . . . -1.2(5) ?
C11 N1 C7 C6 . . . . -171.1(4) ?
C11 N1 C7 C6B . . . . 169.9(4) ?
C11 C10 O1 C55 . . . . -171.7(8) ?
C11 C10 O1B C55B . . . . -173.8(8) ?
C19 C20 C21 C22 . . . . 2.2(5) ?
C19 C20 C21 C30 . . . . -174.2(3) ?
C19 C24 C25 N2 . . . . -0.1(4) ?
C19 C24 C25 C26 . . . . -177.8(3) ?
C20 C19 C24 C23 . . . . -2.1(5) ?
C20 C19 C24 C25 . . . . 177.3(3) ?
C20 C21 C22 C23 . . . . -1.8(6) ?
C20 C21 C22 C36 . . . . 179.8(3) ?
C20 C21 C30 C31 . . . . 1.1(7) ?
C20 C21 C30 C35 . . . . 177.9(4) ?
C21 C22 C23 C24 . . . . -0.6(6) ?
C21 C22 C36 C35 . . . . 3.6(4) ?
C21 C22 C36 C75 . . . . 123.4(4) ?
C21 C22 C36 C69 . . . . -127.5(5) ?
C21 C22 C36 C69B . . . . -102.8(5) ?
C21 C30 C31 C32 . . . . 175.4(4) ?
C21 C30 C35 C34 . . . . -176.4(3) ?
C21 C30 C35 C36 . . . . 1.3(4) ?
C22 C21 C30 C31 . . . . -175.7(4) ?
C22 C21 C30 C35 . . . . 1.1(4) ?
C22 C23 C24 C19 . . . . 2.6(6) ?
C22 C23 C24 C25 . . . . -176.8(3) ?
C22 C36 C75 C76 . . . . -54.9(5) ?
C22 C36 C69 C70 . . . . 66.2(9) ?
C22 C36 C69B C70B . . . . 44.6(11) ?
C23 C22 C36 C35 . . . . -174.6(4) ?
C23 C22 C36 C75 . . . . -54.8(5) ?
C23 C22 C36 C69 . . . . 54.3(7) ?
C23 C22 C36 C69B . . . . 79.0(6) ?
C23 C24 C25 N2 . . . . 179.3(3) ?
C23 C24 C25 C26 . . . . 1.6(5) ?
C24 C19 C20 C21 . . . . -0.3(5) ?
C24 C25 C26 C27 . . . . 175.9(3) ?
C25 N2 C29 C28 . . . . 1.0(5) ?
C25 C26 C27 C28 . . . . 1.1(5) ?
C26 C27 C28 O2 . . . . 179.8(3) ?
C26 C27 C28 C29 . . . . 0.5(5) ?
C27 C28 C29 N2 . . . . -1.6(5) ?
C29 N2 C25 C24 . . . . -177.3(3) ?
C29 N2 C25 C26 . . . . 0.7(5) ?
C30 C21 C22 C23 . . . . 175.4(3) ?
C30 C21 C22 C36 . . . . -3.0(4) ?
C30 C31 C32 C33 . . . . 0.1(6) ?
C30 C35 C36 C22 . . . . -2.9(4) ?
C30 C35 C36 C75 . . . . -123.5(4) ?
C30 C35 C36 C69 . . . . 123.7(5) ?
C30 C35 C36 C69B . . . . 108.0(5) ?
C31 C30 C35 C34 . . . . 0.8(6) ?
C31 C30 C35 C36 . . . . 178.5(3) ?
C31 C32 C33 C34 . . . . 1.1(6) ?
C32 C33 C34 C35 . . . . -1.3(6) ?
C33 C34 C35 C30 . . . . 0.4(6) ?
C33 C34 C35 C36 . . . . -176.9(4) ?
C34 C35 C36 C22 . . . . 174.6(4) ?
C34 C35 C36 C75 . . . . 53.9(5) ?
C34 C35 C36 C69 . . . . -58.8(7) ?
C34 C35 C36 C69B . . . . -74.5(6) ?
C35 C30 C31 C32 . . . . -1.0(5) ?
C35 C36 C75 C76 . . . . 58.0(5) ?
C35 C36 C69 C70 . . . . -53.9(9) ?
C35 C36 C69B C70B . . . . -60.7(10) ?
C36 C22 C23 C24 . . . . 177.5(4) ?
C36 C75 C76 C77B . . . . 178.7(6) ?
C36 C75 C76 C77 . . . . -177.1(5) ?
C36 C69 C70 C71 . . . . -176.9(8) ?
C36 C69B C70B C71B . . . . 165.7(8) ?
C68 O2 C28 C27 . . . . 10.9(6) ?
C68 O2 C28 C29 . . . . -169.8(3) ?
C75 C36 C69 C70 . . . . -174.6(7) ?
C75 C36 C69B C70B . . . . 175.3(8) ?
C75 C76 C77B C78B . . . . -179.0(6) ?
C75 C76 C77 C78 . . . . -48.0(11) ?
C76 C77B C78B C79B . . . . 162.1(7) ?
C76 C77 C78 C79 . . . . -169.4(8) ?
O1 C10 C11 N1 . . . . 170.5(6) ?
C1 C2 C3 C4 . . . . -2.1(13) ?
C1 C2 C3 C12 . . . . 177.5(8) ?
C2 C1 C6 C7 . . . . -173.3(7) ?
C2 C1 C6 C5 . . . . -3.9(13) ?
C2 C3 C4 C5 . . . . 0.4(13) ?
C2 C3 C4 C18 . . . . 179.1(7) ?
C2 C3 C12 C13 . . . . 0.9(16) ?
C2 C3 C12 C17 . . . . -177.8(8) ?
C3 C4 C5 C6 . . . . -0.4(12) ?
C3 C4 C18 C17 . . . . -0.8(9) ?
C3 C4 C18 C56 . . . . 118.5(8) ?
C3 C4 C18 C62 . . . . -119.2(7) ?
C3 C12 C13 C14 . . . . -179.5(8) ?
C3 C12 C17 C16 . . . . 178.2(7) ?
C3 C12 C17 C18 . . . . -2.4(10) ?
C4 C3 C12 C13 . . . . -179.5(9) ?
C4 C3 C12 C17 . . . . 1.8(10) ?
C4 C5 C6 C7 . . . . 171.9(6) ?
C4 C5 C6 C1 . . . . 2.3(12) ?
C4 C18 C56 C57 . . . . -63.4(8) ?
C4 C18 C62 C63 . . . . 56.0(9) ?
C5 C4 C18 C17 . . . . 177.8(8) ?
C5 C4 C18 C56 . . . . -62.9(11) ?
C5 C4 C18 C62 . . . . 59.4(11) ?
C6 C7 C8 C9 . . . . 168.9(5) ?
C6 C1 C2 C3 . . . . 3.8(13) ?
C12 C3 C4 C5 . . . . -179.3(7) ?
C12 C3 C4 C18 . . . . -0.6(10) ?
C12 C13 C14 C15 . . . . 2.8(13) ?
C12 C17 C18 C4 . . . . 2.0(9) ?
C12 C17 C18 C56 . . . . -116.1(8) ?
C12 C17 C18 C62 . . . . 119.4(7) ?
C13 C12 C17 C16 . . . . -0.7(13) ?
C13 C12 C17 C18 . . . . 178.7(7) ?
C13 C14 C15 C16 . . . . -3.2(13) ?
C14 C15 C16 C17 . . . . 1.6(13) ?
C15 C16 C17 C12 . . . . 0.3(12) ?
C15 C16 C17 C18 . . . . -178.9(8) ?
C16 C17 C18 C4 . . . . -178.7(8) ?
C16 C17 C18 C56 . . . . 63.3(11) ?
C16 C17 C18 C62 . . . . -61.3(11) ?
C17 C12 C13 C14 . . . . -0.9(13) ?
C17 C18 C56 C57 . . . . 48.0(9) ?
C17 C18 C62 C63 . . . . -54.9(9) ?
C18 C4 C5 C6 . . . . -178.9(8) ?
C18 C56 C57 C58 . . . . 169.7(6) ?
C18 C62 C63 C64 . . . . -174.2(6) ?
C56 C18 C62 C63 . . . . 179.0(7) ?
C56 C57 C58 C59 . . . . -175.2(7) ?
C57 C58 C59 C60 . . . . -64.6(10) ?
C58 C59 C60 C61 . . . . 89.6(9) ?
C62 C18 C56 C57 . . . . 173.8(6) ?
C62 C63 C64 C65 . . . . -64.3(11) ?
C63 C64 C65 C66 . . . . -63.7(12) ?
C64 C65 C66 C67 . . . . -171.8(8) ?
C69 C36 C75 C76 . . . . -174.7(5) ?
C69 C70 C71 C72 . . . . -172.5(10) ?
C70 C71 C72 C73 . . . . -174.8(10) ?
C71 C72 C73 C74 . . . . -170.1(11) ?
O1B C10 C11 N1 . . . . -169.6(5) ?
C1B C2B C3B C4B . . . . 2.0(13) ?
C1B C2B C3B C12B . . . . -178.3(9) ?
C2B C1B C6B C7 . . . . 170.5(7) ?
C2B C1B C6B C5B . . . . -0.5(13) ?
C2B C3B C4B C5B . . . . -2.4(13) ?
C2B C3B C4B C18B . . . . 177.8(7) ?
C2B C3B C12B C13B . . . . 1.8(16) ?
C2B C3B C12B C17B . . . . -177.1(9) ?
C3B C4B C5B C6B . . . . 1.3(12) ?
C3B C4B C18B C17B . . . . 0.6(9) ?
C3B C4B C18B C56B . . . . 118.3(8) ?
C3B C4B C18B C62B . . . . -118.5(8) ?
C3B C12B C13B C14B . . . . -179.9(8) ?
C3B C12B C17B C16B . . . . -179.8(7) ?
C3B C12B C17B C18B . . . . -2.3(10) ?
C4B C3B C12B C13B . . . . -178.4(9) ?
C4B C3B C12B C17B . . . . 2.6(10) ?
C4B C5B C6B C7 . . . . -169.5(7) ?
C4B C5B C6B C1B . . . . 0.2(12) ?
C4B C18B C56B C57B . . . . -63.7(9) ?
C4B C18B C62B C63B . . . . 63.4(9) ?
C5B C4B C18B C17B . . . . -179.2(8) ?
C5B C4B C18B C56B . . . . -61.5(11) ?
C5B C4B C18B C62B . . . . 61.7(11) ?
C6B C7 C8 C9 . . . . -169.2(5) ?
C6B C1B C2B C3B . . . . -0.6(12) ?
C12B C3B C4B C5B . . . . 177.8(7) ?
C12B C3B C4B C18B . . . . -2.0(10) ?
C12B C13B C14B C15B . . . . 0.3(13) ?
C12B C17B C18B C4B . . . . 1.0(9) ?
C12B C17B C18B C56B . . . . -118.0(7) ?
C12B C17B C18B C62B . . . . 120.2(8) ?
C13B C12B C17B C16B . . . . 1.1(13) ?
C13B C12B C17B C18B . . . . 178.7(8) ?
C13B C14B C15B C16B . . . . 0.4(13) ?
C14B C15B C16B C17B . . . . -0.4(13) ?
C15B C16B C17B C12B . . . . -0.4(12) ?
C15B C16B C17B C18B . . . . -177.4(8) ?
C16B C17B C18B C4B . . . . 178.4(8) ?
C16B C17B C18B C56B . . . . 59.3(11) ?
C16B C17B C18B C62B . . . . -62.5(11) ?
C17B C12B C13B C14B . . . . -1.1(13) ?
C17B C18B C56B C57B . . . . 47.8(9) ?
C17B C18B C62B C63B . . . . -48.7(9) ?
C18B C4B C5B C6B . . . . -178.9(8) ?
C18B C56B C57B C58B . . . . -175.7(7) ?
C18B C62B C63B C64B . . . . -176.5(6) ?
C56B C18B C62B C63B . . . . -171.4(7) ?
C56B C57B C58B C59B . . . . 160.5(8) ?
C57B C58B C59B C60B . . . . 60.9(12) ?
C58B C59B C60B C61B . . . . 74.1(13) ?
C62B C18B C56B C57B . . . . 171.4(7) ?
C62B C63B C64B C65B . . . . -55.0(10) ?
C63B C64B C65B C66B . . . . -63.7(11) ?
C64B C65B C66B C67 . . . . 178.1(8) ?
C69B C36 C75 C76 . . . . 176.9(5) ?
C69B C70B C71B C72B . . . . 165.1(10) ?
C70B C71B C72B C73B . . . . 171.6(10) ?
C71B C72B C73B C74B . . . . -178.2(11) ?
C77B C78B C79B C80B . . . . -173.0(7) ?
O3B C46B C47B N3B . . . . -178.9(11) ?
N3B C43B C44B C45B . . . . 3.5(12) ?
C37B C38B C39B C40B . . . . -2.5(12) ?
C37B C38B C39B C48B . . . . 172.1(8) ?
C37B C42B C43B N3B . . . . 0.2(11) ?
C37B C42B C43B C44B . . . . -179.1(7) ?
C38B C37B C42B C41B . . . . -0.7(12) ?
C38B C37B C42B C43B . . . . -174.8(7) ?
C38B C39B C40B C41B . . . . 0.0(12) ?
C38B C39B C40B C54B . . . . 177.1(7) ?
C38B C39B C48B C49B . . . . 5.0(15) ?
C38B C39B C48B C53B . . . . -173.9(8) ?
C39B C40B C41B C42B . . . . 1.9(11) ?
C39B C40B C54B C53B . . . . -3.2(8) ?
C39B C40B C54B C82B . . . . 115.0(8) ?
C39B C40B C54B C88B . . . . -122.4(7) ?
C39B C48B C49B C50B . . . . -175.3(8) ?
C39B C48B C53B C52B . . . . 176.6(7) ?
C39B C48B C53B C54B . . . . -3.5(9) ?
C40B C39B C48B C49B . . . . -179.9(8) ?
C40B C39B C48B C53B . . . . 1.2(9) ?
C40B C41B C42B C37B . . . . -1.6(12) ?
C40B C41B C42B C43B . . . . 172.1(7) ?
C40B C54B C82B C83B . . . . -64.5(10) ?
C40B C54B C88B C89B . . . . 50.1(9) ?
C41B C40B C54B C53B . . . . 173.6(8) ?
C41B C40B C54B C82B . . . . -68.2(10) ?
C41B C40B C54B C88B . . . . 54.4(10) ?
C41B C42B C43B N3B . . . . -174.1(8) ?
C41B C42B C43B C44B . . . . 6.6(12) ?
C42B C37B C38B C39B . . . . 2.7(11) ?
C42B C43B C44B C45B . . . . -177.2(7) ?
C43B N3B C47B C46B . . . . 0.4(19) ?
C43B C44B C45B C46B . . . . -2.0(12) ?
C44B C45B C46B O3B . . . . 179.8(7) ?
C44B C45B C46B C47B . . . . -0.3(13) ?
C45B C46B C47B N3B . . . . 1.2(18) ?
C47B N3B C43B C42B . . . . 178.0(10) ?
C47B N3B C43B C44B . . . . -2.7(14) ?
C48B C39B C40B C41B . . . . -175.6(7) ?
C48B C39B C40B C54B . . . . 1.4(9) ?
C48B C49B C50B C51B . . . . -2.0(12) ?
C48B C53B C54B C40B . . . . 4.0(8) ?
C48B C53B C54B C82B . . . . -114.6(7) ?
C48B C53B C54B C88B . . . . 124.1(7) ?
C49B C48B C53B C52B . . . . -2.4(12) ?
C49B C48B C53B C54B . . . . 177.5(7) ?
C49B C50B C51B C52B . . . . -0.7(13) ?
C50B C51B C52B C53B . . . . 1.8(12) ?
C51B C52B C53B C48B . . . . -0.2(11) ?
C51B C52B C53B C54B . . . . 179.9(8) ?
C52B C53B C54B C40B . . . . -176.0(8) ?
C52B C53B C54B C82B . . . . 65.3(10) ?
C52B C53B C54B C88B . . . . -55.9(11) ?
C53B C48B C49B C50B . . . . 3.5(12) ?
C53B C54B C82B C83B . . . . 46.7(10) ?
C53B C54B C88B C89B . . . . -62.1(9) ?
C54B C40B C41B C42B . . . . -174.6(7) ?
C54B C82B C83B C84B . . . . 169.2(8) ?
C54B C88B C89B C90B . . . . 173.3(6) ?
C81B O3B C46B C45B . . . . 5.1(12) ?
C81B O3B C46B C47B . . . . -174.8(9) ?
C82B C54B C88B C89B . . . . 174.8(6) ?
C82B C83B C84B C85B . . . . -172.4(10) ?
C83B C84B C85B C86B . . . . 175.2(10) ?
C84B C85B C86B C87B . . . . -98.5(12) ?
C88B C54B C82B C83B . . . . 170.1(8) ?
C88B C89B C90B C91B . . . . -178.8(6) ?
C89B C90B C91B C92B . . . . 177.5(8) ?
C90B C91B C92B C93B . . . . -148.6(7) ?
O3 C46 C47 N3 . . . . 178.5(11) ?
N3 C43 C44 C45 . . . . -0.9(11) ?
C37 C38 C39 C40 . . . . 1.7(11) ?
C37 C38 C39 C48 . . . . -178.8(8) ?
C37 C42 C43 N3 . . . . 2.8(11) ?
C37 C42 C43 C44 . . . . -174.1(7) ?
C38 C37 C42 C41 . . . . -3.2(11) ?
C38 C37 C42 C43 . . . . 174.4(7) ?
C38 C39 C40 C41 . . . . -3.0(11) ?
C38 C39 C40 C54 . . . . 177.7(7) ?
C38 C39 C48 C49 . . . . -0.4(14) ?
C38 C39 C48 C53 . . . . -179.3(8) ?
C39 C40 C41 C42 . . . . 1.1(11) ?
C39 C40 C54 C53 . . . . 2.7(8) ?
C39 C40 C54 C82 . . . . 122.3(7) ?
C39 C40 C54 C88 . . . . -113.4(8) ?
C39 C48 C49 C50 . . . . -179.0(8) ?
C39 C48 C53 C52 . . . . 179.6(7) ?
C39 C48 C53 C54 . . . . 1.5(9) ?
C40 C39 C48 C49 . . . . 179.2(8) ?
C40 C39 C48 C53 . . . . 0.3(9) ?
C40 C41 C42 C37 . . . . 2.0(11) ?
C40 C41 C42 C43 . . . . -175.5(7) ?
C40 C54 C82 C83 . . . . -62.8(9) ?
C40 C54 C88 C89 . . . . 61.0(10) ?
C41 C40 C54 C53 . . . . -176.7(8) ?
C41 C40 C54 C82 . . . . -57.0(11) ?
C41 C40 C54 C88 . . . . 67.2(11) ?
C41 C42 C43 N3 . . . . -179.6(8) ?
C41 C42 C43 C44 . . . . 3.5(12) ?
C42 C37 C38 C39 . . . . 1.3(11) ?
C42 C43 C44 C45 . . . . 176.0(7) ?
C43 N3 C47 C46 . . . . 1(2) ?
C43 C44 C45 C46 . . . . -0.3(11) ?
C44 C45 C46 O3 . . . . -179.0(8) ?
C44 C45 C46 C47 . . . . 1.8(13) ?
C45 C46 C47 N3 . . . . -2.1(19) ?
C47 N3 C43 C42 . . . . -176.6(11) ?
C47 N3 C43 C44 . . . . 0.6(15) ?
C48 C39 C40 C41 . . . . 177.4(7) ?
C48 C39 C40 C54 . . . . -2.0(9) ?
C48 C49 C50 C51 . . . . 1.1(12) ?
C48 C53 C54 C40 . . . . -2.5(9) ?
C48 C53 C54 C82 . . . . -121.1(7) ?
C48 C53 C54 C88 . . . . 114.9(7) ?
C49 C48 C53 C52 . . . . 0.6(12) ?
C49 C48 C53 C54 . . . . -177.5(7) ?
C49 C50 C51 C52 . . . . -2.2(13) ?
C50 C51 C52 C53 . . . . 2.5(14) ?
C51 C52 C53 C48 . . . . -1.7(13) ?
C51 C52 C53 C54 . . . . 176.1(8) ?
C52 C53 C54 C40 . . . . 179.6(8) ?
C52 C53 C54 C82 . . . . 61.0(11) ?
C52 C53 C54 C88 . . . . -63.0(11) ?
C53 C48 C49 C50 . . . . -0.3(12) ?
C53 C54 C82 C83 . . . . 49.3(9) ?
C53 C54 C88 C89 . . . . -49.3(9) ?
C54 C40 C41 C42 . . . . -179.6(7) ?
C54 C82 C83 C84 . . . . 163.0(7) ?
C54 C88 C89 C90 . . . . 124.3(9) ?
C77 C78 C79 C80 . . . . 178.7(8) ?
C81 O3 C46 C45 . . . . 1.0(13) ?
C81 O3 C46 C47 . . . . -179.7(10) ?
C82 C54 C88 C89 . . . . -174.5(7) ?
C82 C83 C84 C85 . . . . -178.9(8) ?
C83 C84 C85 C86 . . . . 166.6(9) ?
C84 C85 C86 C87 . . . . 174.7(9) ?
C88 C54 C82 C83 . . . . 172.6(7) ?
C88 C89 C90 C91 . . . . 149.7(10) ?
C89 C90 C91 C92 . . . . -146.9(10) ?
C90 C91 C92 C93 . . . . -131.9(12) ?
C1S C2S C3S C4S . . . . -169.3(10) ?
C1S C2S' C3S' C4S' . . . . -169.0(13) ?
C2S C3S C4S C5S . . . . -143.5(11) ?
C2S' C3S' C4S' C5S' . . . . -84.0(17) ?

_cod_database_fobs_code 2243348
