#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:34:23 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305279 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135564.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_7135564
loop_
_publ_author_name
'Ogura, Shota'
'Sugiyama, Kanami'
'Higashi, Masahiro'
'Horiuchi, Shinnosuke'
_publ_section_title
;
 Unveiling a host-guest assembly composed of an emissive Ir(III) complex
 salt and a concave aromatic host at a local minimum state.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6577
_journal_page_last               6581
_journal_paper_doi               10.1039/d5cc06960b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C80 H92 Cl Ir N4 O13'
_chemical_formula_weight         1545.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-17 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.308(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.504(5)
_cell_length_b                   16.409(4)
_cell_length_c                   29.430(7)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     8113(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35584
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         1.602
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         17846
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1074P)²+22.9528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10973
_reflns_number_total             17846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06960b2.cif
_cod_data_source_block           shelx_trans_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7135564--7135565.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135564
_shelx_shelxl_version_number     2019/3
_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   0.722
_shelx_estimated_absorpt_t_max   0.722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.53605(2) 0.75408(2) 0.67646(2) 0.04968(13) Uani 1 1 d . . . . .
N11 N 0.4393(5) 0.7672(4) 0.6181(2) 0.0538(17) Uani 1 1 d . . . . .
C12 C 0.4156(7) 0.8456(5) 0.6082(3) 0.068(3) Uani 1 1 d . . . . .
C13 C 0.3486(7) 0.8613(6) 0.5688(4) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.330358 0.915608 0.561417 0.101 Uiso 1 1 calc R U . . .
C14 C 0.3105(7) 0.7979(6) 0.5416(4) 0.086(3) Uani 1 1 d . . . . .
H14 H 0.265609 0.808301 0.515370 0.103 Uiso 1 1 calc R U . . .
C15 C 0.3362(7) 0.7200(6) 0.5517(4) 0.075(3) Uani 1 1 d . . . . .
H15 H 0.310272 0.676261 0.532303 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4003(6) 0.7054(4) 0.5905(3) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.417635 0.650948 0.597975 0.066 Uiso 1 1 calc R U . . .
C121 C 0.4612(7) 0.9070(5) 0.6404(3) 0.067(3) Uani 1 1 d . . . . .
C122 C 0.5248(6) 0.8771(5) 0.6773(3) 0.057(2) Uani 1 1 d . . . . .
C123 C 0.5706(7) 0.9335(5) 0.7081(3) 0.073(3) Uani 1 1 d . . . . .
H123 H 0.615233 0.915197 0.732601 0.088 Uiso 1 1 calc R U . . .
C124 C 0.5532(8) 1.0157(5) 0.7042(4) 0.088(4) Uani 1 1 d . . . . .
H124 H 0.584536 1.052477 0.726784 0.105 Uiso 1 1 calc R U . . .
C125 C 0.4936(10) 1.0440(5) 0.6696(5) 0.108(5) Uani 1 1 d . . . . .
H125 H 0.484037 1.100995 0.666994 0.129 Uiso 1 1 calc R U . . .
C126 C 0.4437(8) 0.9907(6) 0.6365(4) 0.095(4) Uani 1 1 d . . . . .
H126 H 0.399751 1.010885 0.612253 0.114 Uiso 1 1 calc R U . . .
N21 N 0.6255(5) 0.7516(3) 0.7374(3) 0.0582(19) Uani 1 1 d . . . . .
C22 C 0.6030(7) 0.7488(4) 0.7788(3) 0.065(3) Uani 1 1 d . . . . .
C23 C 0.6629(8) 0.7446(5) 0.8222(3) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.648370 0.740465 0.850872 0.090 Uiso 1 1 calc R U . . .
C24 C 0.7431(8) 0.7463(5) 0.8237(3) 0.079(3) Uani 1 1 d . . . . .
H24 H 0.782903 0.744786 0.853293 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7643(8) 0.7501(5) 0.7824(4) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.818729 0.751338 0.782752 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7042(7) 0.7520(4) 0.7397(3) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.718844 0.753722 0.710954 0.079 Uiso 1 1 calc R U . . .
C221 C 0.5184(6) 0.7506(4) 0.7712(3) 0.056(2) Uani 1 1 d . . . . .
C222 C 0.4708(6) 0.7517(4) 0.7236(3) 0.053(2) Uani 1 1 d . . . . .
C223 C 0.3894(7) 0.7519(4) 0.7149(4) 0.066(2) Uani 1 1 d . . . . .
H223 H 0.355680 0.752815 0.683353 0.079 Uiso 1 1 calc R U . . .
C224 C 0.3571(8) 0.7506(5) 0.7530(4) 0.075(3) Uani 1 1 d . . . . .
H224 H 0.300873 0.749018 0.746718 0.090 Uiso 1 1 calc R U . . .
C225 C 0.4025(8) 0.7517(5) 0.7987(4) 0.076(3) Uani 1 1 d . . . . .
H225 H 0.378046 0.752481 0.823707 0.091 Uiso 1 1 calc R U . . .
C226 C 0.4829(8) 0.7515(4) 0.8084(3) 0.071(3) Uani 1 1 d . . . . .
H226 H 0.515123 0.751986 0.840296 0.085 Uiso 1 1 calc R U . . .
N31 N 0.5501(4) 0.6261(3) 0.6699(2) 0.0468(15) Uani 1 1 d . . . . .
C32 C 0.5909(5) 0.6019(4) 0.6401(2) 0.0450(17) Uani 1 1 d . . . . .
C33 C 0.6054(5) 0.5204(4) 0.6337(3) 0.0520(19) Uani 1 1 d . . . . .
H33 H 0.634770 0.504977 0.612395 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5769(6) 0.4618(4) 0.6583(3) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.586185 0.405640 0.654000 0.071 Uiso 1 1 calc R U . . .
C35 C 0.5346(5) 0.4857(4) 0.6894(3) 0.0514(19) Uani 1 1 d . . . . .
H35 H 0.514303 0.446719 0.706824 0.062 Uiso 1 1 calc R U . . .
C36 C 0.5229(5) 0.5684(4) 0.6942(3) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.494238 0.585347 0.715607 0.064 Uiso 1 1 calc R U . . .
N41 N 0.6095(4) 0.7442(3) 0.6291(2) 0.0469(15) Uani 1 1 d . . . . .
C42 C 0.6232(5) 0.6682(4) 0.6164(2) 0.0441(17) Uani 1 1 d . . . . .
C43 C 0.6663(5) 0.6558(5) 0.5842(3) 0.054(2) Uani 1 1 d . . . . .
H43 H 0.674136 0.602045 0.574412 0.065 Uiso 1 1 calc R U . . .
C44 C 0.6984(6) 0.7217(5) 0.5662(3) 0.060(2) Uani 1 1 d . . . . .
H44 H 0.728208 0.713293 0.544125 0.072 Uiso 1 1 calc R U . . .
C45 C 0.6866(5) 0.7987(5) 0.5807(3) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.709654 0.844552 0.569891 0.070 Uiso 1 1 calc R U . . .
C46 C 0.6396(6) 0.8083(4) 0.6117(3) 0.056(2) Uani 1 1 d . . . . .
H46 H 0.628801 0.861687 0.620789 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3350(7) 0.1527(5) 0.5393(3) 0.066(3) Uani 1 1 d . . . . .
O51 O 0.3501(5) 0.0731(3) 0.5297(2) 0.082(2) Uani 1 1 d . . . . .
H51 H 0.310555 0.053901 0.509350 0.123 Uiso 1 1 calc R U . . .
C52 C 0.4034(6) 0.2047(5) 0.5512(3) 0.060(2) Uani 1 1 d . . . . .
H52 H 0.454888 0.184551 0.552664 0.072 Uiso 1 1 calc R U . . .
C53 C 0.3913(5) 0.2853(5) 0.5606(3) 0.053(2) Uani 1 1 d . . . . .
O53 O 0.4559(3) 0.3383(3) 0.57144(18) 0.0571(14) Uani 1 1 d . . . . .
H53 H 0.497713 0.312137 0.572777 0.086 Uiso 1 1 calc R U . . .
C54 C 0.3162(5) 0.3167(5) 0.5591(3) 0.053(2) Uani 1 1 d . . . . .
C55 C 0.2547(6) 0.2631(5) 0.5487(3) 0.055(2) Uani 1 1 d . . . . .
H55 H 0.203503 0.283480 0.547800 0.066 Uiso 1 1 calc R U . . .
C56 C 0.2608(6) 0.1815(5) 0.5393(3) 0.062(2) Uani 1 1 d . . . . .
C57 C 0.3099(5) 0.4068(4) 0.5707(3) 0.0485(18) Uani 1 1 d . . . . .
H57 H 0.360076 0.421735 0.595334 0.058 Uiso 1 1 calc R U . . .
C58 C 0.2420(6) 0.4245(5) 0.5912(3) 0.061(2) Uani 1 1 d . . . . .
H58A H 0.244019 0.384737 0.616797 0.073 Uiso 1 1 calc R U . . .
H58B H 0.191458 0.415454 0.566216 0.073 Uiso 1 1 calc R U . . .
C59 C 0.2403(6) 0.5110(6) 0.6114(4) 0.071(3) Uani 1 1 d . . . . .
H59 H 0.237821 0.550844 0.585260 0.085 Uiso 1 1 calc R U . . .
C60A C 0.1626(7) 0.5198(9) 0.6265(6) 0.132(6) Uani 1 1 d . . . . .
H60A H 0.116671 0.507202 0.599540 0.198 Uiso 1 1 calc R U . . .
H60B H 0.163977 0.481887 0.652480 0.198 Uiso 1 1 calc R U . . .
H60C H 0.158052 0.575738 0.637091 0.198 Uiso 1 1 calc R U . . .
C60B C 0.3131(7) 0.5291(6) 0.6505(4) 0.090(3) Uani 1 1 d . . . . .
H60D H 0.309559 0.584508 0.662204 0.135 Uiso 1 1 calc R U . . .
H60E H 0.317553 0.490034 0.676249 0.135 Uiso 1 1 calc R U . . .
H60F H 0.360038 0.524828 0.638707 0.135 Uiso 1 1 calc R U . . .
C61 C 0.3692(5) 0.5057(4) 0.5218(3) 0.0506(18) Uani 1 1 d . . . . .
O61 O 0.4430(3) 0.5048(3) 0.5555(2) 0.0597(14) Uani 1 1 d . . . . .
H61 H 0.455391 0.456600 0.564095 0.090 Uiso 1 1 calc R U . . .
C62 C 0.3617(6) 0.5565(4) 0.4834(3) 0.055(2) Uani 1 1 d . . . . .
H62 H 0.406208 0.587317 0.480828 0.066 Uiso 1 1 calc R U . . .
C63 C 0.2904(6) 0.5629(5) 0.4489(3) 0.059(2) Uani 1 1 d . . . . .
O63 O 0.2835(4) 0.6155(4) 0.4107(2) 0.0762(19) Uani 1 1 d . . . . .
H63 H 0.274503 0.588271 0.385531 0.114 Uiso 1 1 calc R U . . .
C64 C 0.2240(6) 0.5184(5) 0.4521(3) 0.059(2) Uani 1 1 d . . . . .
C65 C 0.2340(5) 0.4672(5) 0.4905(3) 0.056(2) Uani 1 1 d . . . . .
H65 H 0.189970 0.434934 0.492479 0.067 Uiso 1 1 calc R U . . .
C66 C 0.3056(5) 0.4601(4) 0.5269(3) 0.0485(18) Uani 1 1 d . . . . .
C67 C 0.1450(6) 0.5233(6) 0.4136(3) 0.071(3) Uani 1 1 d . . . . .
H67 H 0.148910 0.571846 0.393758 0.085 Uiso 1 1 calc R U . . .
C68 C 0.0730(6) 0.5398(7) 0.4338(3) 0.086(3) Uani 1 1 d . . . . .
H68A H 0.023843 0.543346 0.407138 0.104 Uiso 1 1 calc R U . . .
H68B H 0.067131 0.493130 0.453831 0.104 Uiso 1 1 calc R U . . .
C69 C 0.0815(8) 0.6170(8) 0.4627(5) 0.102(4) Uani 1 1 d . . . . .
H69 H 0.125333 0.605519 0.492093 0.122 Uiso 1 1 calc R U . . .
C70A C 0.1085(13) 0.6961(10) 0.4412(7) 0.190(10) Uani 1 1 d . . . . .
H70A H 0.156265 0.684234 0.431229 0.286 Uiso 1 1 calc R U . . .
H70B H 0.065678 0.714099 0.413720 0.286 Uiso 1 1 calc R U . . .
H70C H 0.120294 0.739335 0.465115 0.286 Uiso 1 1 calc R U . . .
C70B C 0.0086(7) 0.6281(9) 0.4792(5) 0.112(5) Uani 1 1 d . . . . .
H70D H 0.013703 0.678111 0.497966 0.168 Uiso 1 1 calc R U . . .
H70E H -0.038323 0.632046 0.451656 0.168 Uiso 1 1 calc R U . . .
H70F H 0.002688 0.581340 0.498626 0.168 Uiso 1 1 calc R U . . .
C71 C 0.1657(7) 0.4475(8) 0.3428(3) 0.083(3) Uani 1 1 d . . . . .
O71 O 0.2066(4) 0.5167(5) 0.3344(2) 0.090(2) Uani 1 1 d . . . . .
H71 H 0.209841 0.515561 0.306491 0.135 Uiso 1 1 calc R U . . .
C72 C 0.1578(6) 0.3800(8) 0.3144(4) 0.085(3) Uani 1 1 d . . . . .
H72 H 0.180823 0.379827 0.288808 0.102 Uiso 1 1 calc R U . . .
C73 C 0.1166(7) 0.3121(8) 0.3226(4) 0.092(4) Uani 1 1 d . . . . .
O73 O 0.1119(6) 0.2475(5) 0.2923(3) 0.119(3) Uani 1 1 d . . . . .
H73 H 0.101560 0.204708 0.305073 0.179 Uiso 1 1 calc R U . . .
C74 C 0.0830(7) 0.3116(7) 0.3592(4) 0.084(3) Uani 1 1 d . . . . .
C75 C 0.0919(6) 0.3810(7) 0.3879(3) 0.071(3) Uani 1 1 d . . . . .
H75 H 0.068379 0.380889 0.413316 0.086 Uiso 1 1 calc R U . . .
C76 C 0.1337(6) 0.4507(7) 0.3811(3) 0.073(3) Uani 1 1 d . . . . .
C77 C 0.0339(7) 0.2387(9) 0.3667(4) 0.104(5) Uani 1 1 d . . . . .
H77 H 0.009701 0.215489 0.334425 0.125 Uiso 1 1 calc R U . . .
C78 C -0.0369(9) 0.2652(13) 0.3848(7) 0.198(7) Uani 1 1 d D U . . .
H78A H -0.016943 0.276457 0.419125 0.238 Uiso 1 1 calc R U . . .
H78B H -0.058538 0.316868 0.368909 0.238 Uiso 1 1 calc R U . . .
C79 C -0.1027(10) 0.2054(14) 0.3770(7) 0.224(7) Uani 1 1 d D U . . .
H79 H -0.082047 0.149614 0.387286 0.269 Uiso 1 1 calc R U . . .
C80A C -0.1498(12) 0.2068(18) 0.3229(7) 0.280(10) Uani 1 1 d D U . . .
H80A H -0.193792 0.167614 0.316933 0.420 Uiso 1 1 calc R U . . .
H80B H -0.171169 0.261600 0.314067 0.420 Uiso 1 1 calc R U . . .
H80C H -0.113903 0.192081 0.303987 0.420 Uiso 1 1 calc R U . . .
C80B C -0.1631(11) 0.2330(14) 0.4030(8) 0.239(9) Uani 1 1 d D U . . .
H80D H -0.206417 0.193075 0.397697 0.359 Uiso 1 1 calc R U . . .
H80E H -0.136601 0.237148 0.437011 0.359 Uiso 1 1 calc R U . . .
H80F H -0.184932 0.286251 0.390909 0.359 Uiso 1 1 calc R U . . .
C81 C 0.1053(8) 0.1023(9) 0.3738(4) 0.095(4) Uani 1 1 d . . . . .
O81 O 0.0781(5) 0.0980(6) 0.3246(3) 0.118(3) Uani 1 1 d . . . . .
H81 H 0.084922 0.050551 0.315723 0.177 Uiso 1 1 calc R U . . .
C82 C 0.1471(7) 0.0380(8) 0.3991(4) 0.092(4) Uani 1 1 d . . . . .
H82 H 0.155994 -0.010429 0.383654 0.110 Uiso 1 1 calc R U . . .
C83 C 0.1755(7) 0.0461(6) 0.4477(4) 0.078(3) Uani 1 1 d . . . . .
O83 O 0.2215(5) -0.0143(5) 0.4744(3) 0.100(3) Uani 1 1 d . . . . .
H83 H 0.224352 -0.053972 0.456887 0.150 Uiso 1 1 calc R U . . .
C84 C 0.1592(6) 0.1132(6) 0.4721(3) 0.070(3) Uani 1 1 d . . . . .
C85 C 0.1161(6) 0.1733(7) 0.4447(3) 0.075(3) Uani 1 1 d . . . . .
H85 H 0.106794 0.221487 0.460279 0.090 Uiso 1 1 calc R U . . .
C86 C 0.0842(7) 0.1699(8) 0.3953(3) 0.085(3) Uani 1 1 d . . . . .
C87 C 0.1909(7) 0.1222(6) 0.5257(3) 0.077(3) Uani 1 1 d . . . . .
H87 H 0.212430 0.067659 0.538169 0.092 Uiso 1 1 calc R U . . .
C88 C 0.1247(7) 0.1416(6) 0.5483(4) 0.108(4) Uani 1 1 d D U . . .
H88A H 0.148869 0.152757 0.582368 0.130 Uiso 1 1 calc R U . . .
H88B H 0.097407 0.192003 0.533711 0.130 Uiso 1 1 calc R U . . .
C89 C 0.0631(8) 0.0748(7) 0.5434(5) 0.116(4) Uani 1 1 d D U . . .
H89 H 0.044240 0.059024 0.509259 0.139 Uiso 1 1 calc R U . . .
C90A C -0.0082(8) 0.1063(9) 0.5580(6) 0.160(6) Uani 1 1 d D U . . .
H90A H -0.029025 0.155441 0.539818 0.240 Uiso 1 1 calc R U . . .
H90B H -0.049767 0.064390 0.551832 0.240 Uiso 1 1 calc R U . . .
H90C H 0.008132 0.119415 0.591888 0.240 Uiso 1 1 calc R U . . .
C90B C 0.0946(9) -0.0004(7) 0.5714(6) 0.157(6) Uani 1 1 d D U . . .
H90D H 0.051957 -0.040953 0.566746 0.235 Uiso 1 1 calc R U . . .
H90E H 0.138462 -0.022873 0.560776 0.235 Uiso 1 1 calc R U . . .
H90F H 0.113848 0.013531 0.605117 0.235 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6049(3) 0.2548(2) 0.57649(18) 0.1272(14) Uani 1 1 d . . . . .
O3S O 0.9592(8) 0.6701(11) 0.8074(5) 0.104(5) Uani 0.5 1 d . . P . .
O5S O -0.0716(10) -0.0090(13) 0.3069(5) 0.124(7) Uani 0.5 1 d . . P . .
O1S O 0.2211(10) 0.5313(13) 0.2428(5) 0.260(8) Uani 1 1 d D U . . .
C1S C 0.2787(10) 0.4927(16) 0.2164(7) 0.239(9) Uani 1 1 d D U . . .
H1SA H 0.316267 0.456180 0.238015 0.358 Uiso 1 1 calc R U . . .
H1SB H 0.308205 0.536064 0.205814 0.358 Uiso 1 1 calc R U . . .
H1SC H 0.247683 0.461730 0.188949 0.358 Uiso 1 1 calc R U . . .
O2S O 0.1315(14) -0.1821(9) 0.3371(5) 0.282(9) Uani 1 1 d D U . . .
C2S C 0.143(2) -0.2641(12) 0.3130(10) 0.303(12) Uani 1 1 d D U . . .
H2SA H 0.122173 -0.258837 0.278543 0.455 Uiso 1 1 calc R U . . .
H2SB H 0.115379 -0.307881 0.324250 0.455 Uiso 1 1 calc R U . . .
H2SC H 0.200370 -0.276928 0.320974 0.455 Uiso 1 1 calc R U . . .
O4S O 0.2388(14) -0.1445(12) 0.4188(7) 0.306(14) Uani 1 1 d D U . . .
C4S C 0.3209(18) -0.1025(19) 0.4163(11) 0.351(17) Uani 1 1 d D U . . .
H4SA H 0.316245 -0.043115 0.418206 0.526 Uiso 1 1 calc R U . . .
H4SB H 0.331645 -0.117087 0.386446 0.526 Uiso 1 1 calc R U . . .
H4SC H 0.364659 -0.121647 0.442905 0.526 Uiso 1 1 calc R U . . .
O6S O 0.1138(16) -0.0368(11) 0.2875(5) 0.365(13) Uani 1 1 d D U . . .
C6S C 0.0746(19) -0.0298(15) 0.2330(6) 0.352(14) Uani 1 1 d D U . . .
H6SA H 0.108706 0.002885 0.218803 0.528 Uiso 1 1 calc R U . . .
H6SB H 0.022411 -0.003596 0.227134 0.528 Uiso 1 1 calc R U . . .
H6SC H 0.067991 -0.084405 0.218936 0.528 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ir1 C122 93.6(3) . . ?
N21 Ir1 C222 80.7(4) . . ?
C122 Ir1 C222 86.3(3) . . ?
N21 Ir1 N11 173.3(2) . . ?
C122 Ir1 N11 81.2(3) . . ?
C222 Ir1 N11 94.7(3) . . ?
N21 Ir1 N31 88.8(2) . . ?
C122 Ir1 N31 175.1(3) . . ?
C222 Ir1 N31 98.3(2) . . ?
N11 Ir1 N31 96.7(2) . . ?
N21 Ir1 N41 96.8(3) . . ?
C122 Ir1 N41 99.2(3) . . ?
C222 Ir1 N41 174.1(2) . . ?
N11 Ir1 N41 88.2(3) . . ?
N31 Ir1 N41 76.2(2) . . ?
C16 N11 C12 120.4(8) . . ?
C16 N11 Ir1 125.5(6) . . ?
C12 N11 Ir1 114.1(6) . . ?
N11 C12 C13 118.7(8) . . ?
N11 C12 C121 115.9(9) . . ?
C13 C12 C121 125.4(8) . . ?
C14 C13 C12 119.6(9) . . ?
C15 C14 C13 120.7(10) . . ?
C14 C15 C16 119.1(10) . . ?
N11 C16 C15 121.5(8) . . ?
C126 C121 C122 120.7(9) . . ?
C126 C121 C12 123.8(10) . . ?
C122 C121 C12 115.5(7) . . ?
C123 C122 C121 117.4(8) . . ?
C123 C122 Ir1 129.3(7) . . ?
C121 C122 Ir1 113.3(6) . . ?
C124 C123 C122 121.7(11) . . ?
C125 C124 C123 121.1(10) . . ?
C124 C125 C126 121.0(9) . . ?
C121 C126 C125 118.0(11) . . ?
C26 N21 C22 119.4(9) . . ?
C26 N21 Ir1 124.4(6) . . ?
C22 N21 Ir1 116.1(7) . . ?
N21 C22 C23 118.5(11) . . ?
N21 C22 C221 113.6(8) . . ?
C23 C22 C221 127.9(9) . . ?
C24 C23 C22 121.0(9) . . ?
C25 C24 C23 119.6(10) . . ?
C24 C25 C26 118.5(12) . . ?
N21 C26 C25 122.8(9) . . ?
C226 C221 C222 120.5(10) . . ?
C226 C221 C22 122.9(9) . . ?
C222 C221 C22 116.6(7) . . ?
C223 C222 C221 118.3(8) . . ?
C223 C222 Ir1 128.8(7) . . ?
C221 C222 Ir1 113.0(7) . . ?
C222 C223 C224 119.0(10) . . ?
C225 C224 C223 122.9(12) . . ?
C226 C225 C224 119.5(9) . . ?
C225 C226 C221 119.8(10) . . ?
C32 N31 C36 118.1(6) . . ?
C32 N31 Ir1 116.7(5) . . ?
C36 N31 Ir1 125.2(5) . . ?
N31 C32 C33 121.9(7) . . ?
N31 C32 C42 115.7(6) . . ?
C33 C32 C42 122.3(7) . . ?
C34 C33 C32 119.7(7) . . ?
C33 C34 C35 119.2(7) . . ?
C34 C35 C36 117.9(7) . . ?
N31 C36 C35 123.2(7) . . ?
C46 N41 C42 120.2(7) . . ?
C46 N41 Ir1 123.9(5) . . ?
C42 N41 Ir1 115.8(5) . . ?
N41 C42 C43 120.1(7) . . ?
N41 C42 C32 115.4(6) . . ?
C43 C42 C32 124.5(7) . . ?
C42 C43 C44 120.3(7) . . ?
C45 C44 C43 119.1(8) . . ?
C44 C45 C46 118.4(7) . . ?
N41 C46 C45 121.7(7) . . ?
O51 C51 C56 124.0(9) . . ?
O51 C51 C52 114.8(9) . . ?
C56 C51 C52 121.1(8) . . ?
C53 C52 C51 117.2(9) . . ?
C52 C53 O53 119.1(8) . . ?
C52 C53 C54 122.7(8) . . ?
O53 C53 C54 118.2(7) . . ?
C55 C54 C53 116.6(8) . . ?
C55 C54 C57 125.1(8) . . ?
C53 C54 C57 118.3(7) . . ?
C54 C55 C56 125.0(9) . . ?
C55 C56 C51 117.2(8) . . ?
C55 C56 C87 124.8(9) . . ?
C51 C56 C87 117.8(8) . . ?
C58 C57 C54 113.0(7) . . ?
C58 C57 C66 111.6(7) . . ?
C54 C57 C66 110.6(6) . . ?
C57 C58 C59 115.7(7) . . ?
C60B C59 C58 112.2(8) . . ?
C60B C59 C60A 112.8(9) . . ?
C58 C59 C60A 108.0(8) . . ?
C62 C61 C66 121.3(8) . . ?
C62 C61 O61 116.5(7) . . ?
C66 C61 O61 122.2(7) . . ?
C63 C62 C61 120.7(8) . . ?
C62 C63 O63 119.9(8) . . ?
C62 C63 C64 120.6(7) . . ?
O63 C63 C64 119.5(9) . . ?
C65 C64 C63 117.2(9) . . ?
C65 C64 C67 121.4(9) . . ?
C63 C64 C67 121.3(8) . . ?
C64 C65 C66 123.7(8) . . ?
C61 C66 C65 116.5(7) . . ?
C61 C66 C57 123.0(7) . . ?
C65 C66 C57 120.4(7) . . ?
C76 C67 C64 111.1(7) . . ?
C76 C67 C68 113.8(9) . . ?
C64 C67 C68 112.7(7) . . ?
C69 C68 C67 113.5(10) . . ?
C70B C69 C68 109.0(11) . . ?
C70B C69 C70A 114.2(11) . . ?
C68 C69 C70A 117.3(11) . . ?
C72 C71 C76 121.9(12) . . ?
C72 C71 O71 121.2(10) . . ?
C76 C71 O71 117.0(10) . . ?
C71 C72 C73 120.9(11) . . ?
C74 C73 O73 123.3(12) . . ?
C74 C73 C72 120.2(11) . . ?
O73 C73 C72 116.5(10) . . ?
C73 C74 C75 118.2(11) . . ?
C73 C74 C77 120.3(11) . . ?
C75 C74 C77 121.5(10) . . ?
C74 C75 C76 123.5(10) . . ?
C71 C76 C75 115.4(11) . . ?
C71 C76 C67 122.1(10) . . ?
C75 C76 C67 122.4(8) . . ?
C74 C77 C86 113.5(9) . . ?
C74 C77 C78 111.6(12) . . ?
C86 C77 C78 114.4(13) . . ?
C79 C78 C77 115.2(15) . . ?
C78 C79 C80B 110.1(14) . . ?
C78 C79 C80A 108.0(15) . . ?
C80B C79 C80A 105.1(14) . . ?
C86 C81 C82 122.6(11) . . ?
C86 C81 O81 117.4(13) . . ?
C82 C81 O81 119.8(12) . . ?
C81 C82 C83 117.9(12) . . ?
O83 C83 C82 120.4(11) . . ?
O83 C83 C84 116.6(9) . . ?
C82 C83 C84 123.0(12) . . ?
C85 C84 C83 115.5(9) . . ?
C85 C84 C87 121.4(9) . . ?
C83 C84 C87 123.0(10) . . ?
C84 C85 C86 125.2(11) . . ?
C81 C86 C85 115.3(12) . . ?
C81 C86 C77 121.9(10) . . ?
C85 C86 C77 122.7(11) . . ?
C88 C87 C56 113.9(8) . . ?
C88 C87 C84 111.8(9) . . ?
C56 C87 C84 111.4(7) . . ?
C89 C88 C87 114.5(9) . . ?
C90B C89 C88 113.7(11) . . ?
C90B C89 C90A 109.2(9) . . ?
C88 C89 C90A 110.2(9) . . ?
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 N21 2.023(8) . ?
Ir1 C122 2.028(8) . ?
Ir1 C222 2.029(8) . ?
Ir1 N11 2.056(7) . ?
Ir1 N31 2.129(6) . ?
Ir1 N41 2.152(6) . ?
N11 C16 1.358(10) . ?
N11 C12 1.358(9) . ?
C12 C13 1.424(13) . ?
C12 C121 1.457(12) . ?
C13 C14 1.367(14) . ?
C14 C15 1.359(14) . ?
C15 C16 1.378(13) . ?
C121 C126 1.405(11) . ?
C121 C122 1.409(12) . ?
C122 C123 1.383(12) . ?
C123 C124 1.381(12) . ?
C124 C125 1.320(17) . ?
C125 C126 1.415(16) . ?
N21 C26 1.360(13) . ?
N21 C22 1.382(11) . ?
C22 C23 1.409(14) . ?
C22 C221 1.435(15) . ?
C23 C24 1.392(17) . ?
C24 C25 1.370(16) . ?
C25 C26 1.394(14) . ?
C221 C226 1.401(12) . ?
C221 C222 1.416(12) . ?
C222 C223 1.376(14) . ?
C223 C224 1.389(13) . ?
C224 C225 1.357(17) . ?
C225 C226 1.355(17) . ?
N31 C32 1.338(9) . ?
N31 C36 1.352(9) . ?
C32 C33 1.383(9) . ?
C32 C42 1.488(9) . ?
C33 C34 1.379(10) . ?
C34 C35 1.385(11) . ?
C35 C36 1.385(10) . ?
N41 C46 1.339(9) . ?
N41 C42 1.342(8) . ?
C42 C43 1.382(10) . ?
C43 C44 1.390(11) . ?
C44 C45 1.368(12) . ?
C45 C46 1.400(11) . ?
C51 O51 1.377(10) . ?
C51 C56 1.382(13) . ?
C51 C52 1.432(13) . ?
C52 C53 1.379(12) . ?
C53 O53 1.389(9) . ?
C53 C54 1.402(12) . ?
C54 C55 1.356(11) . ?
C54 C57 1.530(11) . ?
C55 C56 1.378(11) . ?
C56 C87 1.526(12) . ?
C57 C58 1.504(11) . ?
C57 C66 1.542(10) . ?
C58 C59 1.542(11) . ?
C59 C60B 1.487(14) . ?
C59 C60A 1.553(13) . ?
C61 C62 1.381(10) . ?
C61 C66 1.383(11) . ?
C61 O61 1.390(10) . ?
C62 C63 1.374(12) . ?
C63 O63 1.395(9) . ?
C63 C64 1.398(12) . ?
C64 C65 1.380(11) . ?
C64 C67 1.525(13) . ?
C65 C66 1.407(11) . ?
C67 C76 1.505(14) . ?
C67 C68 1.561(13) . ?
C68 C69 1.510(16) . ?
C69 C70B 1.498(14) . ?
C69 C70A 1.575(18) . ?
C71 C72 1.370(14) . ?
C71 C76 1.394(13) . ?
C71 O71 1.400(13) . ?
C72 C73 1.385(15) . ?
C73 C74 1.362(15) . ?
C73 O73 1.374(13) . ?
C74 C75 1.401(14) . ?
C74 C77 1.525(16) . ?
C75 C76 1.401(14) . ?
C77 C86 1.529(17) . ?
C77 C78 1.544(18) . ?
C78 C79 1.481(16) . ?
C79 C80B 1.537(16) . ?
C79 C80A 1.575(17) . ?
C81 C86 1.377(16) . ?
C81 C82 1.378(17) . ?
C81 O81 1.393(12) . ?
C82 C83 1.381(14) . ?
C83 O83 1.376(13) . ?
C83 C84 1.387(13) . ?
C84 C85 1.360(14) . ?
C84 C87 1.527(12) . ?
C85 C86 1.406(13) . ?
C87 C88 1.522(14) . ?
C88 C89 1.517(11) . ?
C89 C90B 1.500(13) . ?
C89 C90A 1.521(13) . ?
O1S C1S 1.568(16) . ?
O2S C2S 1.562(16) . ?
O4S C4S 1.613(19) . ?
O6S C6S 1.560(17) . ?
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
C16 N11 C12 C13 1.0(13) . . . . ?
Ir1 N11 C12 C13 -179.3(7) . . . . ?
C16 N11 C12 C121 179.5(8) . . . . ?
Ir1 N11 C12 C121 -0.9(10) . . . . ?
N11 C12 C13 C14 -1.0(16) . . . . ?
C121 C12 C13 C14 -179.3(10) . . . . ?
C12 C13 C14 C15 -0.2(18) . . . . ?
C13 C14 C15 C16 1.4(17) . . . . ?
C12 N11 C16 C15 0.1(13) . . . . ?
Ir1 N11 C16 C15 -179.5(7) . . . . ?
C14 C15 C16 N11 -1.4(15) . . . . ?
N11 C12 C121 C126 -178.0(10) . . . . ?
C13 C12 C121 C126 0.4(16) . . . . ?
N11 C12 C121 C122 1.0(12) . . . . ?
C13 C12 C121 C122 179.3(9) . . . . ?
C126 C121 C122 C123 -2.3(14) . . . . ?
C12 C121 C122 C123 178.7(8) . . . . ?
C126 C121 C122 Ir1 178.4(8) . . . . ?
C12 C121 C122 Ir1 -0.6(10) . . . . ?
C121 C122 C123 C124 2.5(13) . . . . ?
Ir1 C122 C123 C124 -178.3(7) . . . . ?
C122 C123 C124 C125 -2.6(17) . . . . ?
C123 C124 C125 C126 2.4(19) . . . . ?
C122 C121 C126 C125 2.2(16) . . . . ?
C12 C121 C126 C125 -179.0(10) . . . . ?
C124 C125 C126 C121 -2.2(19) . . . . ?
C26 N21 C22 C23 -1.5(10) . . . . ?
Ir1 N21 C22 C23 178.2(5) . . . . ?
C26 N21 C22 C221 178.6(6) . . . . ?
Ir1 N21 C22 C221 -1.7(7) . . . . ?
N21 C22 C23 C24 2.5(11) . . . . ?
C221 C22 C23 C24 -177.7(7) . . . . ?
C22 C23 C24 C25 -1.7(13) . . . . ?
C23 C24 C25 C26 -0.1(13) . . . . ?
C22 N21 C26 C25 -0.2(11) . . . . ?
Ir1 N21 C26 C25 -179.9(6) . . . . ?
C24 C25 C26 N21 1.0(13) . . . . ?
N21 C22 C221 C226 -177.5(6) . . . . ?
C23 C22 C221 C226 2.7(12) . . . . ?
N21 C22 C221 C222 2.3(9) . . . . ?
C23 C22 C221 C222 -177.5(7) . . . . ?
C226 C221 C222 C223 -1.4(10) . . . . ?
C22 C221 C222 C223 178.8(6) . . . . ?
C226 C221 C222 Ir1 178.0(5) . . . . ?
C22 C221 C222 Ir1 -1.8(8) . . . . ?
C221 C222 C223 C224 -0.2(11) . . . . ?
Ir1 C222 C223 C224 -179.5(5) . . . . ?
C222 C223 C224 C225 2.0(12) . . . . ?
C223 C224 C225 C226 -2.0(13) . . . . ?
C224 C225 C226 C221 0.2(12) . . . . ?
C222 C221 C226 C225 1.4(10) . . . . ?
C22 C221 C226 C225 -178.8(7) . . . . ?
C36 N31 C32 C33 0.0(12) . . . . ?
Ir1 N31 C32 C33 178.6(6) . . . . ?
C36 N31 C32 C42 -176.8(7) . . . . ?
Ir1 N31 C32 C42 1.7(9) . . . . ?
N31 C32 C33 C34 0.4(13) . . . . ?
C42 C32 C33 C34 177.1(8) . . . . ?
C32 C33 C34 C35 -0.4(13) . . . . ?
C33 C34 C35 C36 0.0(13) . . . . ?
C32 N31 C36 C35 -0.5(13) . . . . ?
Ir1 N31 C36 C35 -178.9(6) . . . . ?
C34 C35 C36 N31 0.4(14) . . . . ?
C46 N41 C42 C43 -2.0(12) . . . . ?
Ir1 N41 C42 C43 176.8(6) . . . . ?
C46 N41 C42 C32 176.4(7) . . . . ?
Ir1 N41 C42 C32 -4.8(9) . . . . ?
N31 C32 C42 N41 2.1(10) . . . . ?
C33 C32 C42 N41 -174.8(7) . . . . ?
N31 C32 C42 C43 -179.6(7) . . . . ?
C33 C32 C42 C43 3.5(12) . . . . ?
N41 C42 C43 C44 2.4(12) . . . . ?
C32 C42 C43 C44 -175.8(8) . . . . ?
C42 C43 C44 C45 -0.1(13) . . . . ?
C43 C44 C45 C46 -2.6(13) . . . . ?
C42 N41 C46 C45 -0.8(13) . . . . ?
Ir1 N41 C46 C45 -179.5(6) . . . . ?
C44 C45 C46 N41 3.1(13) . . . . ?
O51 C51 C52 C53 179.3(7) . . . . ?
C56 C51 C52 C53 -3.0(12) . . . . ?
C51 C52 C53 O53 -178.8(7) . . . . ?
C51 C52 C53 C54 0.6(12) . . . . ?
C52 C53 C54 C55 1.0(12) . . . . ?
O53 C53 C54 C55 -179.6(7) . . . . ?
C52 C53 C54 C57 179.3(7) . . . . ?
O53 C53 C54 C57 -1.3(11) . . . . ?
C53 C54 C55 C56 -0.4(12) . . . . ?
C57 C54 C55 C56 -178.5(7) . . . . ?
C54 C55 C56 C51 -1.9(13) . . . . ?
C54 C55 C56 C87 -177.5(8) . . . . ?
O51 C51 C56 C55 -178.9(7) . . . . ?
C52 C51 C56 C55 3.6(13) . . . . ?
O51 C51 C56 C87 -3.0(13) . . . . ?
C52 C51 C56 C87 179.5(8) . . . . ?
C55 C54 C57 C58 26.4(11) . . . . ?
C53 C54 C57 C58 -151.7(7) . . . . ?
C55 C54 C57 C66 -99.6(9) . . . . ?
C53 C54 C57 C66 82.4(9) . . . . ?
C54 C57 C58 C59 170.2(7) . . . . ?
C66 C57 C58 C59 -64.4(10) . . . . ?
C57 C58 C59 C60B -60.1(11) . . . . ?
C57 C58 C59 C60A 175.0(9) . . . . ?
C66 C61 C62 C63 -0.3(11) . . . . ?
O61 C61 C62 C63 -178.4(7) . . . . ?
C61 C62 C63 O63 179.0(7) . . . . ?
C61 C62 C63 C64 0.4(11) . . . . ?
C62 C63 C64 C65 -1.4(11) . . . . ?
O63 C63 C64 C65 179.9(7) . . . . ?
C62 C63 C64 C67 -178.6(7) . . . . ?
O63 C63 C64 C67 2.7(11) . . . . ?
C63 C64 C65 C66 2.5(12) . . . . ?
C67 C64 C65 C66 179.7(7) . . . . ?
C62 C61 C66 C65 1.3(11) . . . . ?
O61 C61 C66 C65 179.3(7) . . . . ?
C62 C61 C66 C57 -176.0(7) . . . . ?
O61 C61 C66 C57 2.0(11) . . . . ?
C64 C65 C66 C61 -2.5(12) . . . . ?
C64 C65 C66 C57 174.9(7) . . . . ?
C58 C57 C66 C61 128.8(8) . . . . ?
C54 C57 C66 C61 -104.5(8) . . . . ?
C58 C57 C66 C65 -48.3(10) . . . . ?
C54 C57 C66 C65 78.4(9) . . . . ?
C65 C64 C67 C76 -76.5(10) . . . . ?
C63 C64 C67 C76 100.6(10) . . . . ?
C65 C64 C67 C68 52.6(12) . . . . ?
C63 C64 C67 C68 -130.4(9) . . . . ?
C76 C67 C68 C69 -174.8(8) . . . . ?
C64 C67 C68 C69 57.5(12) . . . . ?
C67 C68 C69 C70B 178.4(9) . . . . ?
C67 C68 C69 C70A 46.8(16) . . . . ?
C76 C71 C72 C73 0.6(17) . . . . ?
O71 C71 C72 C73 -179.4(10) . . . . ?
C71 C72 C73 C74 0.2(18) . . . . ?
C71 C72 C73 O73 -180.0(10) . . . . ?
O73 C73 C74 C75 179.8(11) . . . . ?
C72 C73 C74 C75 -0.4(17) . . . . ?
O73 C73 C74 C77 -3.0(19) . . . . ?
C72 C73 C74 C77 176.8(11) . . . . ?
C73 C74 C75 C76 -0.2(16) . . . . ?
C77 C74 C75 C76 -177.4(10) . . . . ?
C72 C71 C76 C75 -1.1(15) . . . . ?
O71 C71 C76 C75 178.8(8) . . . . ?
C72 C71 C76 C67 177.5(9) . . . . ?
O71 C71 C76 C67 -2.5(14) . . . . ?
C74 C75 C76 C71 0.9(14) . . . . ?
C74 C75 C76 C67 -177.7(9) . . . . ?
C64 C67 C76 C71 -84.3(11) . . . . ?
C68 C67 C76 C71 147.2(9) . . . . ?
C64 C67 C76 C75 94.3(11) . . . . ?
C68 C67 C76 C75 -34.2(12) . . . . ?
C73 C74 C77 C86 84.8(13) . . . . ?
C75 C74 C77 C86 -98.1(12) . . . . ?
C73 C74 C77 C78 -144.2(13) . . . . ?
C75 C74 C77 C78 32.9(16) . . . . ?
C74 C77 C78 C79 159.1(15) . . . . ?
C86 C77 C78 C79 -70.3(19) . . . . ?
C77 C78 C79 C80B 171.4(17) . . . . ?
C77 C78 C79 C80A -74(2) . . . . ?
C86 C81 C82 C83 -6.9(18) . . . . ?
O81 C81 C82 C83 177.6(10) . . . . ?
C81 C82 C83 O83 -176.2(10) . . . . ?
C81 C82 C83 C84 4.7(17) . . . . ?
O83 C83 C84 C85 177.7(9) . . . . ?
C82 C83 C84 C85 -3.1(15) . . . . ?
O83 C83 C84 C87 1.0(14) . . . . ?
C82 C83 C84 C87 -179.8(9) . . . . ?
C83 C84 C85 C86 3.8(15) . . . . ?
C87 C84 C85 C86 -179.5(9) . . . . ?
C82 C81 C86 C85 7.2(17) . . . . ?
O81 C81 C86 C85 -177.2(9) . . . . ?
C82 C81 C86 C77 -176.6(11) . . . . ?
O81 C81 C86 C77 -1.0(16) . . . . ?
C84 C85 C86 C81 -5.8(15) . . . . ?
C84 C85 C86 C77 178.1(10) . . . . ?
C74 C77 C86 C81 -98.8(13) . . . . ?
C78 C77 C86 C81 131.6(12) . . . . ?
C74 C77 C86 C85 77.1(13) . . . . ?
C78 C77 C86 C85 -52.6(15) . . . . ?
C55 C56 C87 C88 -32.5(13) . . . . ?
C51 C56 C87 C88 151.9(9) . . . . ?
C55 C56 C87 C84 95.0(11) . . . . ?
C51 C56 C87 C84 -80.5(11) . . . . ?
C85 C84 C87 C88 55.3(12) . . . . ?
C83 C84 C87 C88 -128.3(10) . . . . ?
C85 C84 C87 C56 -73.4(12) . . . . ?
C83 C84 C87 C56 103.1(11) . . . . ?
C56 C87 C88 C89 -168.2(10) . . . . ?
C84 C87 C88 C89 64.4(13) . . . . ?
C87 C88 C89 C90B 68.5(14) . . . . ?
C87 C88 C89 C90A -168.7(11) . . . . ?
