#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:21:25 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125553.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_7125553
loop_
_publ_author_name
'Ishii, Youichi'
'Onaka, Ken-ichi'
'Hirakawa, Hidehiko'
'Shiramizu, Kohei'
_publ_section_title
;
 Site-selective and stepwise complexation of two M(cod)+ (M = Rh, Ir)
 fragments with calix[4]arene.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1150
_journal_page_last               1151
_journal_paper_doi               10.1039/b201992m
_journal_year                    2002
_chemical_formula_sum            'C44 H46 Ir O4 Rh'
_chemical_formula_weight         933.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Nov  2 15:05:10 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                93.940(9)
_cell_angle_beta                 98.81(1)
_cell_angle_gamma                90.40(1)
_cell_formula_units_Z            4
_cell_length_a                   13.593(2)
_cell_length_b                   13.720(1)
_cell_length_c                   19.038(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.9
_cell_volume                     3499.8(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 1.0001
_diffrn_measured_fraction_theta_max 1.0001
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16732
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.72
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.325
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.87
_refine_diff_density_min         -1.14
_refine_ls_extinction_coef       0.00018(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9419
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                9419
_reflns_number_total             16058
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b201992m.txt
_cod_data_source_block           '[{(cod)Rh}{(cod)Ir}(h6:h2-L1H2)]'
_cod_original_cell_volume        3499.7(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C44 H46 Ir O4 Rh '
_cod_database_code               7125553
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Ir(1) Ir 0.04637(2) 0.29002(2) 0.30673(2) 0.03151(9) Uani 1.00 d
Ir(2) Ir 0.42001(2) 0.20309(2) 0.70120(2) 0.03026(9) Uani 1.00 d
Rh(1) Rh 0.10124(4) -0.08054(4) 0.32241(3) 0.0298(2) Uani 1.00 d
Rh(2) Rh 0.45760(4) 0.57178(4) 0.67536(3) 0.0272(2) Uani 1.00 d
O(1) O 0.0329(4) 0.0533(3) 0.3239(3) 0.039(2) Uani 1.00 d
O(2) O 0.1271(4) -0.0671(3) 0.2172(3) 0.035(2) Uani 1.00 d
O(3) O -0.0020(4) -0.1824(4) 0.1472(3) 0.037(2) Uani 1.00 d
O(4) O -0.1101(4) -0.0590(4) 0.2099(3) 0.052(2) Uani 1.00 d
O(5) O 0.3933(4) 0.4360(3) 0.6778(3) 0.035(1) Uani 1.00 d
O(6) O 0.5356(3) 0.5679(3) 0.7797(3) 0.034(1) Uani 1.00 d
O(7) O 0.4356(4) 0.6830(4) 0.8475(3) 0.038(2) Uani 1.00 d
O(8) O 0.3019(5) 0.5514(4) 0.7893(3) 0.054(2) Uani 1.00 d
C(1) C 0.0345(6) 0.1178(5) 0.2781(4) 0.033(2) Uani 1.00 d
C(2) C -0.0571(6) 0.1627(5) 0.2476(4) 0.033(2) Uani 1.00 d
C(3) C -0.0547(6) 0.2400(5) 0.2041(4) 0.038(2) Uani 1.00 d
C(4) C 0.0360(6) 0.2770(5) 0.1895(4) 0.038(2) Uani 1.00 d
C(5) C 0.1263(6) 0.2316(5) 0.2152(4) 0.036(2) Uani 1.00 d
C(6) C 0.1275(6) 0.1546(5) 0.2593(4) 0.032(2) Uani 1.00 d
C(7) C 0.2261(5) 0.1072(5) 0.2851(4) 0.035(2) Uani 1.00 d
C(8) C 0.2094(5) -0.0377(5) 0.1927(4) 0.031(2) Uani 1.00 d
C(9) C 0.2623(5) 0.0475(5) 0.2260(4) 0.030(2) Uani 1.00 d
C(10) C 0.3465(6) 0.0759(6) 0.1990(5) 0.041(2) Uani 1.00 d
C(11) C 0.3800(6) 0.0256(7) 0.1425(5) 0.050(3) Uani 1.00 d
C(12) C 0.3260(6) -0.0551(7) 0.1105(4) 0.045(3) Uani 1.00 d
C(13) C 0.2401(5) -0.0886(5) 0.1332(4) 0.035(2) Uani 1.00 d
C(14) C 0.1822(6) -0.1749(6) 0.0944(4) 0.040(2) Uani 1.00 d
C(15) C -0.0062(6) -0.1593(5) 0.0768(4) 0.037(2) Uani 1.00 d
C(16) C 0.0840(6) -0.1525(5) 0.0494(4) 0.039(2) Uani 1.00 d
C(17) C 0.0779(6) -0.1247(6) -0.0192(5) 0.046(3) Uani 1.00 d
C(18) C -0.0127(7) -0.1053(6) -0.0598(5) 0.052(3) Uani 1.00 d
C(19) C -0.1000(6) -0.1152(6) -0.0312(5) 0.044(3) Uani 1.00 d
C(20) C -0.0983(6) -0.1427(5) 0.0377(4) 0.036(2) Uani 1.00 d
C(21) C -0.1940(6) -0.1522(6) 0.0680(4) 0.043(2) Uani 1.00 d
C(22) C -0.1861(5) -0.0167(5) 0.1679(4) 0.033(2) Uani 1.00 d
C(23) C -0.2320(5) -0.0597(6) 0.1017(4) 0.036(2) Uani 1.00 d
C(24) C -0.3147(6) -0.0125(7) 0.0676(5) 0.049(3) Uani 1.00 d
C(25) C -0.3481(6) 0.0725(7) 0.0967(5) 0.052(3) Uani 1.00 d
C(26) C -0.2988(6) 0.1158(6) 0.1599(5) 0.046(3) Uani 1.00 d
C(27) C -0.2159(6) 0.0721(6) 0.1957(4) 0.037(2) Uani 1.00 d
C(28) C -0.1555(6) 0.1223(6) 0.2627(4) 0.041(2) Uani 1.00 d
C(29) C 0.0951(7) 0.2737(7) 0.4161(5) 0.051(3) Uani 1.00 d
C(30) C -0.0059(7) 0.2938(6) 0.4060(4) 0.042(2) Uani 1.00 d
C(31) C -0.0472(6) 0.3896(6) 0.4292(5) 0.048(3) Uani 1.00 d
C(32) C -0.0598(7) 0.4586(6) 0.3707(6) 0.060(3) Uani 1.00 d
C(33) C 0.0097(7) 0.4399(5) 0.3175(5) 0.043(3) Uani 1.00 d
C(34) C 0.1149(7) 0.4288(6) 0.3350(5) 0.047(3) Uani 1.00 d
C(35) C 0.1686(7) 0.4401(7) 0.4134(6) 0.066(3) Uani 1.00 d
C(36) C 0.1737(7) 0.3464(9) 0.4495(6) 0.067(4) Uani 1.00 d
C(37) C 0.1138(9) -0.0781(7) 0.4331(5) 0.073(4) Uani 1.00 d
C(38) C 0.0249(9) -0.1202(7) 0.4036(5) 0.067(3) Uani 1.00 d
C(39) C 0.002(1) -0.2286(9) 0.3974(8) 0.133(6) Uani 1.00 d
C(40) C 0.0488(7) -0.2864(7) 0.3476(6) 0.067(3) Uani 1.00 d
C(41) C 0.1173(7) -0.2317(6) 0.3082(5) 0.053(3) Uani 1.00 d
C(42) C 0.2061(7) -0.1897(6) 0.3384(6) 0.055(3) Uani 1.00 d
C(43) C 0.2493(8) -0.1969(10) 0.4151(7) 0.092(5) Uani 1.00 d
C(44) C 0.204(1) -0.133(1) 0.4629(8) 0.174(7) Uani 1.00 d
C(45) C 0.4171(6) 0.3744(5) 0.7261(4) 0.029(2) Uani 1.00 d
C(46) C 0.3387(5) 0.3311(5) 0.7583(4) 0.032(2) Uani 1.00 d
C(47) C 0.3624(6) 0.2556(5) 0.8046(4) 0.035(2) Uani 1.00 d
C(48) C 0.4598(6) 0.2207(5) 0.8183(4) 0.039(2) Uani 1.00 d
C(49) C 0.5384(6) 0.2670(5) 0.7906(4) 0.032(2) Uani 1.00 d
C(50) C 0.5187(5) 0.3417(5) 0.7445(4) 0.033(2) Uani 1.00 d
C(51) C 0.6028(5) 0.3894(5) 0.7167(4) 0.032(2) Uani 1.00 d
C(52) C 0.6271(5) 0.5386(5) 0.8040(4) 0.029(2) Uani 1.00 d
C(53) C 0.6668(5) 0.4535(5) 0.7738(4) 0.034(2) Uani 1.00 d
C(54) C 0.7618(6) 0.4261(6) 0.7993(5) 0.044(3) Uani 1.00 d
C(55) C 0.8204(6) 0.4802(7) 0.8559(5) 0.049(3) Uani 1.00 d
C(56) C 0.7799(6) 0.5585(6) 0.8864(5) 0.045(3) Uani 1.00 d
C(57) C 0.6846(5) 0.5915(5) 0.8633(4) 0.033(2) Uani 1.00 d
C(58) C 0.6419(6) 0.6782(6) 0.9014(4) 0.042(2) Uani 1.00 d
C(59) C 0.4615(6) 0.6611(5) 0.9175(4) 0.036(2) Uani 1.00 d
C(60) C 0.5638(6) 0.6535(5) 0.9448(4) 0.039(2) Uani 1.00 d
C(61) C 0.5874(6) 0.6262(6) 1.0144(5) 0.045(3) Uani 1.00 d
C(62) C 0.5132(7) 0.6060(6) 1.0549(4) 0.048(3) Uani 1.00 d
C(63) C 0.4142(6) 0.6160(6) 1.0271(4) 0.043(3) Uani 1.00 d
C(64) C 0.3870(6) 0.6427(5) 0.9574(4) 0.036(2) Uani 1.00 d
C(65) C 0.2778(6) 0.6518(6) 0.9263(4) 0.043(3) Uani 1.00 d
C(66) C 0.2439(6) 0.5109(6) 0.8317(4) 0.037(2) Uani 1.00 d
C(67) C 0.2242(6) 0.5576(6) 0.8957(4) 0.039(2) Uani 1.00 d
C(68) C 0.1545(7) 0.5141(8) 0.9316(5) 0.054(3) Uani 1.00 d
C(69) C 0.1089(6) 0.4254(7) 0.9044(5) 0.053(3) Uani 1.00 d
C(70) C 0.1306(6) 0.3803(6) 0.8440(5) 0.048(3) Uani 1.00 d
C(71) C 0.2007(6) 0.4193(5) 0.8071(4) 0.037(2) Uani 1.00 d
C(72) C 0.2323(6) 0.3657(5) 0.7423(5) 0.040(2) Uani 1.00 d
C(73) C 0.346(1) 0.2115(7) 0.5958(5) 0.072(4) Uani 1.00 d
C(74) C 0.4462(10) 0.1996(8) 0.5946(5) 0.070(4) Uani 1.00 d
C(75) C 0.4840(9) 0.104(1) 0.5673(7) 0.090(5) Uani 1.00 d
C(76) C 0.5095(10) 0.0330(9) 0.6224(8) 0.096(5) Uani 1.00 d
C(77) C 0.4591(9) 0.0539(6) 0.6862(6) 0.064(3) Uani 1.00 d
C(78) C 0.3558(9) 0.0605(6) 0.6846(5) 0.062(3) Uani 1.00 d
C(79) C 0.2833(9) 0.0470(9) 0.6148(8) 0.098(5) Uani 1.00 d
C(80) C 0.2671(9) 0.131(1) 0.5738(7) 0.095(5) Uani 1.00 d
C(81) C 0.3292(6) 0.6051(6) 0.6066(4) 0.040(2) Uani 1.00 d
C(82) C 0.3990(6) 0.5710(6) 0.5663(4) 0.037(2) Uani 1.00 d
C(83) C 0.4573(7) 0.6360(7) 0.5258(5) 0.058(3) Uani 1.00 d
C(84) C 0.5550(7) 0.6679(8) 0.5688(6) 0.065(3) Uani 1.00 d
C(85) C 0.5530(6) 0.6775(6) 0.6491(5) 0.049(3) Uani 1.00 d
C(86) C 0.4793(6) 0.7232(6) 0.6810(5) 0.045(3) Uani 1.00 d
C(87) C 0.3920(7) 0.7760(6) 0.6421(5) 0.054(3) Uani 1.00 d
C(88) C 0.3025(7) 0.7081(7) 0.6207(6) 0.060(3) Uani 1.00 d
H(1) H 0.0641 -0.1421 0.1664 0.0537 Uiso 1.00 calc
H(2) H -0.0849 -0.1044 0.1781 0.0537 Uiso 1.00 calc
H(3) H -0.1153 0.2681 0.1841 0.0454 Uiso 1.00 calc
H(4) H 0.0367 0.3324 0.1623 0.0453 Uiso 1.00 calc
H(5) H 0.1869 0.2539 0.2022 0.0438 Uiso 1.00 calc
H(6) H 0.2173 0.0662 0.3220 0.0420 Uiso 1.00 calc
H(7) H 0.2742 0.1569 0.3032 0.0420 Uiso 1.00 calc
H(8) H 0.3826 0.1326 0.2205 0.0498 Uiso 1.00 calc
H(9) H 0.4389 0.0460 0.1259 0.0602 Uiso 1.00 calc
H(10) H 0.3484 -0.0895 0.0711 0.0538 Uiso 1.00 calc
H(11) H 0.2230 -0.2067 0.0639 0.0486 Uiso 1.00 calc
H(12) H 0.1686 -0.2179 0.1289 0.0486 Uiso 1.00 calc
H(13) H 0.1373 -0.1186 -0.0393 0.0551 Uiso 1.00 calc
H(14) H -0.0149 -0.0853 -0.1068 0.0624 Uiso 1.00 calc
H(15) H -0.1621 -0.1030 -0.0593 0.0531 Uiso 1.00 calc
H(16) H -0.2441 -0.1764 0.0303 0.0515 Uiso 1.00 calc
H(17) H -0.1837 -0.1983 0.1033 0.0515 Uiso 1.00 calc
H(18) H -0.3486 -0.0400 0.0232 0.0591 Uiso 1.00 calc
H(19) H -0.4058 0.1020 0.0731 0.0621 Uiso 1.00 calc
H(20) H -0.3217 0.1757 0.1790 0.0546 Uiso 1.00 calc
H(21) H -0.1426 0.0763 0.2979 0.0492 Uiso 1.00 calc
H(22) H -0.1929 0.1745 0.2799 0.0492 Uiso 1.00 calc
H(23) H 0.1153 0.2105 0.4010 0.0612 Uiso 1.00 calc
H(24) H -0.0512 0.2442 0.3832 0.0500 Uiso 1.00 calc
H(25) H -0.1102 0.3781 0.4431 0.0574 Uiso 1.00 calc
H(26) H -0.0030 0.4188 0.4686 0.0574 Uiso 1.00 calc
H(27) H -0.1262 0.4523 0.3464 0.0719 Uiso 1.00 calc
H(28) H -0.0482 0.5234 0.3915 0.0719 Uiso 1.00 calc
H(29) H -0.0182 0.4351 0.2685 0.0518 Uiso 1.00 calc
H(30) H 0.1529 0.4141 0.2978 0.0564 Uiso 1.00 calc
H(31) H 0.2346 0.4636 0.4136 0.0787 Uiso 1.00 calc
H(32) H 0.1338 0.4862 0.4394 0.0787 Uiso 1.00 calc
H(33) H 0.1659 0.3604 0.4979 0.0804 Uiso 1.00 calc
H(34) H 0.2370 0.3186 0.4473 0.0804 Uiso 1.00 calc
H(35) H 0.1192 -0.0089 0.4350 0.0873 Uiso 1.00 calc
H(36) H -0.0267 -0.0781 0.3854 0.0801 Uiso 1.00 calc
H(37) H 0.0209 -0.2525 0.4430 0.1599 Uiso 1.00 calc
H(38) H -0.0684 -0.2371 0.3838 0.1599 Uiso 1.00 calc
H(39) H 0.0867 -0.3344 0.3727 0.0809 Uiso 1.00 calc
H(40) H -0.0018 -0.3175 0.3132 0.0809 Uiso 1.00 calc
H(41) H 0.0970 -0.2262 0.2587 0.0638 Uiso 1.00 calc
H(42) H 0.2425 -0.1543 0.3094 0.0658 Uiso 1.00 calc
H(43) H 0.2407 -0.2622 0.4271 0.1105 Uiso 1.00 calc
H(44) H 0.3183 -0.1810 0.4210 0.1105 Uiso 1.00 calc
H(45) H 0.2530 -0.0858 0.4841 0.2087 Uiso 1.00 calc
H(46) H 0.1851 -0.1712 0.4985 0.2087 Uiso 1.00 calc
H(47) H 0.4820 0.6427 0.8263 0.0537 Uiso 1.00 calc
H(48) H 0.3479 0.6217 0.8144 0.0537 Uiso 1.00 calc
H(49) H 0.3116 0.2280 0.8266 0.0425 Uiso 1.00 calc
H(50) H 0.4734 0.1662 0.8462 0.0468 Uiso 1.00 calc
H(51) H 0.6049 0.2466 0.8036 0.0390 Uiso 1.00 calc
H(52) H 0.5762 0.4284 0.6792 0.0390 Uiso 1.00 calc
H(53) H 0.6430 0.3401 0.6988 0.0390 Uiso 1.00 calc
H(54) H 0.7884 0.3694 0.7783 0.0528 Uiso 1.00 calc
H(55) H 0.8869 0.4621 0.8722 0.0591 Uiso 1.00 calc
H(56) H 0.8188 0.5934 0.9260 0.0536 Uiso 1.00 calc
H(57) H 0.6134 0.7204 0.8665 0.0505 Uiso 1.00 calc
H(58) H 0.6950 0.7114 0.9322 0.0505 Uiso 1.00 calc
H(59) H 0.6554 0.6211 1.0347 0.0545 Uiso 1.00 calc
H(60) H 0.5310 0.5853 1.1017 0.0576 Uiso 1.00 calc
H(61) H 0.3642 0.6046 1.0556 0.0520 Uiso 1.00 calc
H(62) H 0.2739 0.6954 0.8893 0.0517 Uiso 1.00 calc
H(63) H 0.2441 0.6788 0.9631 0.0517 Uiso 1.00 calc
H(64) H 0.1385 0.5451 0.9745 0.0646 Uiso 1.00 calc
H(65) H 0.0618 0.3964 0.9290 0.0633 Uiso 1.00 calc
H(66) H 0.0974 0.3205 0.8260 0.0576 Uiso 1.00 calc
H(67) H 0.1893 0.3107 0.7279 0.0485 Uiso 1.00 calc
H(68) H 0.2275 0.4085 0.7047 0.0485 Uiso 1.00 calc
H(69) H 0.3250 0.2739 0.6115 0.0863 Uiso 1.00 calc
H(70) H 0.4916 0.2522 0.6111 0.0838 Uiso 1.00 calc
H(71) H 0.5421 0.1166 0.5471 0.1078 Uiso 1.00 calc
H(72) H 0.4340 0.0749 0.5314 0.1078 Uiso 1.00 calc
H(73) H 0.5795 0.0355 0.6374 0.1150 Uiso 1.00 calc
H(74) H 0.4899 -0.0306 0.6021 0.1150 Uiso 1.00 calc
H(75) H 0.5001 0.0635 0.7313 0.0768 Uiso 1.00 calc
H(76) H 0.3304 0.0737 0.7280 0.0748 Uiso 1.00 calc
H(77) H 0.2208 0.0269 0.6259 0.1179 Uiso 1.00 calc
H(78) H 0.3082 -0.0032 0.5858 0.1179 Uiso 1.00 calc
H(79) H 0.2670 0.1114 0.5250 0.1146 Uiso 1.00 calc
H(80) H 0.2041 0.1576 0.5797 0.1146 Uiso 1.00 calc
H(81) H 0.2945 0.5574 0.6277 0.0483 Uiso 1.00 calc
H(82) H 0.4113 0.5029 0.5637 0.0441 Uiso 1.00 calc
H(83) H 0.4194 0.6921 0.5142 0.0696 Uiso 1.00 calc
H(84) H 0.4692 0.6008 0.4833 0.0696 Uiso 1.00 calc
H(85) H 0.5731 0.7296 0.5544 0.0785 Uiso 1.00 calc
H(86) H 0.6036 0.6213 0.5595 0.0785 Uiso 1.00 calc
H(87) H 0.6064 0.6501 0.6792 0.0589 Uiso 1.00 calc
H(88) H 0.4836 0.7214 0.7312 0.0539 Uiso 1.00 calc
H(89) H 0.4108 0.8005 0.6005 0.0653 Uiso 1.00 calc
H(90) H 0.3747 0.8288 0.6725 0.0653 Uiso 1.00 calc
H(91) H 0.2634 0.7114 0.6581 0.0725 Uiso 1.00 calc
H(92) H 0.2644 0.7295 0.5786 0.0725 Uiso 1.00 calc
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ir(1) 0.0413(2) 0.0207(2) 0.0324(2) 0.0064(1) 0.0056(1) 0.0006(1)
Ir(2) 0.0438(2) 0.0195(1) 0.0274(2) -0.0004(1) 0.0053(1) 0.0014(1)
Rh(1) 0.0359(3) 0.0223(3) 0.0311(3) 0.0035(2) 0.0036(3) 0.0049(2)
Rh(2) 0.0308(3) 0.0222(3) 0.0282(3) 0.0019(2) 0.0019(3) 0.0041(2)
O(1) 0.047(3) 0.026(3) 0.047(3) 0.005(2) 0.014(3) 0.010(2)
O(2) 0.043(3) 0.033(3) 0.031(3) -0.011(2) 0.014(2) -0.002(2)
O(3) 0.038(3) 0.036(3) 0.035(3) -0.006(2) 0.005(2) 0.000(2)
O(4) 0.060(4) 0.049(4) 0.042(4) 0.027(3) -0.010(3) -0.014(3)
O(5) 0.041(3) 0.024(3) 0.037(3) -0.003(2) -0.007(2) 0.008(2)
O(6) 0.034(3) 0.034(3) 0.032(3) 0.013(2) -0.002(2) 0.001(2)
O(7) 0.041(3) 0.031(3) 0.041(3) 0.013(2) 0.004(2) 0.003(2)
O(8) 0.071(4) 0.042(3) 0.055(4) -0.018(3) 0.033(3) -0.012(3)
C(1) 0.041(5) 0.023(4) 0.033(5) 0.003(3) 0.010(4) -0.009(3)
C(2) 0.038(5) 0.024(4) 0.036(5) 0.006(3) 0.007(3) -0.008(3)
C(3) 0.044(5) 0.032(4) 0.036(5) 0.012(4) -0.002(4) 0.001(3)
C(4) 0.053(5) 0.031(4) 0.031(5) 0.003(4) 0.011(4) 0.010(3)
C(5) 0.049(5) 0.023(4) 0.037(5) -0.004(3) 0.011(4) -0.004(3)
C(6) 0.043(5) 0.022(4) 0.034(4) 0.005(3) 0.013(4) -0.004(3)
C(7) 0.035(4) 0.035(4) 0.035(5) 0.002(3) 0.008(3) -0.001(3)
C(8) 0.030(4) 0.025(4) 0.039(5) 0.008(3) 0.010(4) 0.006(3)
C(9) 0.028(4) 0.032(4) 0.029(4) 0.004(3) -0.003(3) 0.003(3)
C(10) 0.031(5) 0.039(5) 0.055(6) -0.002(4) 0.009(4) 0.002(4)
C(11) 0.034(5) 0.056(6) 0.065(7) 0.000(4) 0.020(4) 0.013(5)
C(12) 0.041(5) 0.062(6) 0.036(5) 0.013(4) 0.017(4) 0.013(4)
C(13) 0.031(4) 0.037(4) 0.037(5) 0.009(3) 0.009(3) 0.007(3)
C(14) 0.049(5) 0.033(4) 0.042(5) 0.008(4) 0.020(4) -0.007(4)
C(15) 0.054(5) 0.023(4) 0.034(5) 0.003(3) 0.011(4) -0.002(3)
C(16) 0.048(5) 0.031(4) 0.036(5) 0.002(4) 0.008(4) -0.013(4)
C(17) 0.053(6) 0.042(5) 0.044(5) -0.002(4) 0.019(4) -0.013(4)
C(18) 0.073(7) 0.044(5) 0.038(5) -0.002(5) 0.008(5) -0.004(4)
C(19) 0.051(6) 0.037(5) 0.041(5) 0.001(4) -0.005(4) -0.004(4)
C(20) 0.048(5) 0.033(4) 0.026(4) -0.006(4) 0.002(4) -0.006(3)
C(21) 0.040(5) 0.041(5) 0.044(5) -0.007(4) -0.001(4) -0.009(4)
C(22) 0.037(4) 0.027(4) 0.037(5) 0.009(3) 0.007(3) 0.005(3)
C(23) 0.032(4) 0.037(4) 0.037(5) -0.002(3) 0.007(4) 0.002(4)
C(24) 0.038(5) 0.066(6) 0.043(5) 0.002(4) -0.001(4) 0.010(5)
C(25) 0.030(5) 0.056(6) 0.071(7) 0.012(4) 0.006(4) 0.022(5)
C(26) 0.038(5) 0.039(5) 0.064(6) 0.012(4) 0.015(4) 0.014(4)
C(27) 0.035(5) 0.038(4) 0.041(5) -0.003(3) 0.014(4) 0.002(4)
C(28) 0.050(5) 0.035(4) 0.040(5) 0.010(4) 0.016(4) 0.000(4)
C(29) 0.067(6) 0.051(6) 0.032(5) 0.016(5) -0.002(4) 0.000(4)
C(30) 0.064(6) 0.030(4) 0.031(5) -0.004(4) 0.011(4) -0.006(3)
C(31) 0.057(6) 0.046(5) 0.040(5) 0.004(4) 0.010(4) -0.007(4)
C(32) 0.061(6) 0.026(4) 0.093(8) 0.006(4) 0.022(6) -0.014(5)
C(33) 0.058(6) 0.021(4) 0.048(6) 0.005(4) 0.002(4) 0.003(4)
C(34) 0.050(6) 0.033(5) 0.062(6) -0.001(4) 0.026(5) -0.010(4)
C(35) 0.050(6) 0.060(6) 0.077(8) -0.003(5) -0.003(5) -0.036(6)
C(36) 0.044(6) 0.093(8) 0.060(7) 0.014(5) -0.003(5) -0.005(6)
C(37) 0.13(1) 0.043(6) 0.037(6) -0.002(6) -0.009(6) 0.001(5)
C(38) 0.119(9) 0.045(5) 0.046(6) -0.012(6) 0.042(6) 0.004(5)
C(39) 0.24(2) 0.064(8) 0.12(1) -0.06(1) 0.12(1) -0.024(8)
C(40) 0.066(7) 0.038(5) 0.095(9) -0.008(5) -0.008(6) 0.026(6)
C(41) 0.076(7) 0.024(4) 0.057(6) 0.029(4) -0.001(5) 0.000(4)
C(42) 0.049(6) 0.038(5) 0.078(7) 0.017(4) 0.004(5) 0.023(5)
C(43) 0.056(7) 0.101(10) 0.11(1) -0.001(6) -0.036(7) 0.051(9)
C(44) 0.27(2) 0.13(1) 0.08(1) 0.13(1) -0.10(1) -0.035(9)
C(45) 0.043(5) 0.014(3) 0.025(4) 0.000(3) -0.005(3) -0.006(3)
C(46) 0.038(4) 0.026(4) 0.030(4) 0.002(3) 0.004(3) -0.009(3)
C(47) 0.045(5) 0.027(4) 0.036(5) 0.001(3) 0.015(4) -0.001(3)
C(48) 0.059(6) 0.025(4) 0.033(5) 0.010(4) 0.009(4) -0.004(3)
C(49) 0.040(5) 0.028(4) 0.028(4) 0.007(3) 0.001(3) 0.000(3)
C(50) 0.033(4) 0.027(4) 0.036(5) 0.004(3) 0.003(3) -0.008(3)
C(51) 0.034(4) 0.030(4) 0.031(4) 0.009(3) 0.001(3) -0.006(3)
C(52) 0.037(4) 0.023(3) 0.026(4) -0.003(3) 0.005(3) 0.002(3)
C(53) 0.026(4) 0.036(4) 0.039(5) -0.001(3) 0.005(3) -0.006(3)
C(54) 0.033(5) 0.042(5) 0.059(6) 0.008(4) 0.012(4) 0.000(4)
C(55) 0.031(5) 0.064(6) 0.050(6) 0.011(4) -0.003(4) 0.007(5)
C(56) 0.041(5) 0.047(5) 0.044(5) -0.004(4) 0.000(4) 0.006(4)
C(57) 0.031(4) 0.038(4) 0.029(4) -0.001(3) 0.002(3) 0.005(3)
C(58) 0.048(5) 0.035(4) 0.039(5) -0.006(4) -0.003(4) -0.008(4)
C(59) 0.057(5) 0.021(4) 0.027(4) 0.008(3) 0.003(4) -0.003(3)
C(60) 0.055(5) 0.024(4) 0.036(5) 0.004(3) -0.001(4) -0.004(3)
C(61) 0.048(5) 0.047(5) 0.035(5) 0.004(4) -0.006(4) -0.012(4)
C(62) 0.069(7) 0.039(5) 0.031(5) 0.005(4) -0.004(5) -0.006(4)
C(63) 0.060(6) 0.036(4) 0.033(5) 0.005(4) 0.008(4) -0.009(4)
C(64) 0.044(5) 0.029(4) 0.033(5) 0.005(3) 0.002(4) -0.005(3)
C(65) 0.057(6) 0.035(4) 0.039(5) 0.010(4) 0.013(4) 0.000(4)
C(66) 0.036(5) 0.038(4) 0.037(5) 0.002(3) 0.008(4) 0.006(4)
C(67) 0.037(5) 0.038(4) 0.042(5) 0.014(4) 0.007(4) 0.005(4)
C(68) 0.041(5) 0.078(7) 0.044(6) 0.015(5) 0.013(4) 0.007(5)
C(69) 0.041(5) 0.074(7) 0.047(6) -0.008(5) 0.015(4) 0.018(5)
C(70) 0.033(5) 0.050(5) 0.061(6) -0.001(4) 0.000(4) 0.019(5)
C(71) 0.033(4) 0.032(4) 0.045(5) 0.000(3) 0.004(4) 0.006(4)
C(72) 0.039(5) 0.028(4) 0.052(5) -0.002(3) -0.002(4) 0.003(4)
C(73) 0.13(1) 0.040(5) 0.029(5) 0.013(6) -0.022(6) -0.007(4)
C(74) 0.110(9) 0.060(7) 0.037(6) -0.042(7) 0.014(6) -0.015(5)
C(75) 0.093(9) 0.10(1) 0.073(9) -0.031(8) 0.040(7) -0.048(7)
C(76) 0.12(1) 0.064(8) 0.11(1) 0.017(7) 0.037(9) -0.038(7)
C(77) 0.100(9) 0.021(4) 0.065(7) 0.013(5) 0.000(6) -0.018(4)
C(78) 0.120(10) 0.024(4) 0.048(6) -0.024(5) 0.035(6) -0.010(4)
C(79) 0.088(9) 0.070(8) 0.12(1) -0.034(7) -0.003(8) -0.047(8)
C(80) 0.083(9) 0.10(1) 0.083(10) 0.014(8) -0.024(7) -0.035(8)
C(81) 0.044(5) 0.038(4) 0.039(5) 0.010(4) 0.002(4) 0.013(4)
C(82) 0.035(4) 0.043(5) 0.032(5) 0.011(4) 0.002(4) 0.008(4)
C(83) 0.067(7) 0.075(7) 0.043(6) 0.020(5) 0.031(5) 0.028(5)
C(84) 0.044(6) 0.082(7) 0.080(8) 0.001(5) 0.028(5) 0.033(6)
C(85) 0.042(5) 0.050(5) 0.057(6) -0.005(4) 0.003(4) 0.024(5)
C(86) 0.054(6) 0.028(4) 0.055(6) -0.005(4) 0.013(4) 0.012(4)
C(87) 0.075(7) 0.029(4) 0.061(6) 0.014(4) 0.010(5) 0.012(4)
C(88) 0.053(6) 0.047(5) 0.083(8) 0.030(5) 0.009(5) 0.018(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ir Ir -1.444 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) Ir(1) C(2) 35.7(2) yes
C(1) Ir(1) C(3) 64.0(3) yes
C(1) Ir(1) C(4) 76.6(3) yes
C(1) Ir(1) C(5) 63.8(3) yes
C(1) Ir(1) C(6) 35.8(2) yes
C(1) Ir(1) C(29) 93.0(3) yes
C(1) Ir(1) C(30) 98.6(3) yes
C(1) Ir(1) C(33) 162.1(3) yes
C(1) Ir(1) C(34) 158.0(3) yes
C(2) Ir(1) C(3) 35.1(3) yes
C(2) Ir(1) C(4) 64.5(3) yes
C(2) Ir(1) C(5) 75.1(3) yes
C(2) Ir(1) C(6) 63.8(3) yes
C(2) Ir(1) C(29) 114.9(3) yes
C(2) Ir(1) C(30) 98.2(3) yes
C(2) Ir(1) C(33) 126.5(3) yes
C(2) Ir(1) C(34) 162.3(3) yes
C(3) Ir(1) C(4) 36.5(3) yes
C(3) Ir(1) C(5) 64.7(3) yes
C(3) Ir(1) C(6) 75.3(3) yes
C(3) Ir(1) C(29) 149.1(3) yes
C(3) Ir(1) C(30) 121.0(3) yes
C(3) Ir(1) C(33) 101.1(3) yes
C(3) Ir(1) C(34) 127.8(3) yes
C(4) Ir(1) C(5) 36.6(3) yes
C(4) Ir(1) C(6) 64.4(3) yes
C(4) Ir(1) C(29) 161.8(3) yes
C(4) Ir(1) C(30) 156.8(3) yes
C(4) Ir(1) C(33) 97.4(3) yes
C(4) Ir(1) C(34) 102.9(3) yes
C(5) Ir(1) C(6) 34.8(2) yes
C(5) Ir(1) C(29) 125.4(3) yes
C(5) Ir(1) C(30) 158.2(3) yes
C(5) Ir(1) C(33) 120.6(3) yes
C(5) Ir(1) C(34) 102.5(3) yes
C(6) Ir(1) C(29) 98.4(3) yes
C(6) Ir(1) C(30) 123.6(3) yes
C(6) Ir(1) C(33) 154.5(3) yes
C(6) Ir(1) C(34) 123.8(3) yes
C(29) Ir(1) C(30) 38.4(3) yes
C(29) Ir(1) C(33) 96.7(3) yes
C(29) Ir(1) C(34) 81.1(4) yes
C(30) Ir(1) C(33) 80.3(3) yes
C(30) Ir(1) C(34) 90.0(3) yes
C(33) Ir(1) C(34) 39.5(3) yes
C(45) Ir(2) C(46) 35.7(2) yes
C(45) Ir(2) C(47) 63.9(3) yes
C(45) Ir(2) C(48) 76.7(3) yes
C(45) Ir(2) C(49) 64.0(2) yes
C(45) Ir(2) C(50) 35.9(2) yes
C(45) Ir(2) C(73) 92.8(3) yes
C(45) Ir(2) C(74) 99.2(3) yes
C(45) Ir(2) C(77) 166.6(4) yes
C(45) Ir(2) C(78) 154.3(4) yes
C(46) Ir(2) C(47) 35.2(2) yes
C(46) Ir(2) C(48) 64.6(3) yes
C(46) Ir(2) C(49) 75.5(3) yes
C(46) Ir(2) C(50) 64.1(2) yes
C(46) Ir(2) C(73) 99.2(3) yes
C(46) Ir(2) C(74) 124.6(4) yes
C(46) Ir(2) C(77) 152.2(4) yes
C(46) Ir(2) C(78) 120.4(4) yes
C(47) Ir(2) C(48) 36.2(3) yes
C(47) Ir(2) C(49) 64.8(3) yes
C(47) Ir(2) C(50) 75.6(3) yes
C(47) Ir(2) C(73) 127.1(4) yes
C(47) Ir(2) C(74) 159.7(4) yes
C(47) Ir(2) C(77) 118.9(4) yes
C(47) Ir(2) C(78) 100.0(3) yes
C(48) Ir(2) C(49) 37.0(3) yes
C(48) Ir(2) C(50) 65.1(3) yes
C(48) Ir(2) C(73) 163.1(4) yes
C(48) Ir(2) C(74) 155.9(4) yes
C(48) Ir(2) C(77) 98.3(3) yes
C(48) Ir(2) C(78) 102.5(3) yes
C(49) Ir(2) C(50) 35.1(2) yes
C(49) Ir(2) C(73) 147.5(4) yes
C(49) Ir(2) C(74) 119.8(4) yes
C(49) Ir(2) C(77) 104.5(3) yes
C(49) Ir(2) C(78) 129.6(4) yes
C(50) Ir(2) C(73) 113.5(4) yes
C(50) Ir(2) C(74) 97.5(3) yes
C(50) Ir(2) C(77) 130.7(4) yes
C(50) Ir(2) C(78) 164.5(4) yes
C(73) Ir(2) C(74) 37.9(4) yes
C(73) Ir(2) C(77) 94.7(4) yes
C(73) Ir(2) C(78) 81.2(4) yes
C(74) Ir(2) C(77) 80.2(4) yes
C(74) Ir(2) C(78) 91.3(3) yes
C(77) Ir(2) C(78) 38.6(4) yes
O(1) Rh(1) O(2) 91.1(2) yes
O(1) Rh(1) C(37) 90.1(3) yes
O(1) Rh(1) C(38) 89.3(3) yes
O(1) Rh(1) C(41) 159.3(3) yes
O(1) Rh(1) C(42) 162.4(3) yes
O(2) Rh(1) C(37) 164.8(4) yes
O(2) Rh(1) C(38) 157.2(3) yes
O(2) Rh(1) C(41) 89.5(3) yes
O(2) Rh(1) C(42) 92.2(3) yes
C(37) Rh(1) C(38) 38.0(4) yes
C(37) Rh(1) C(41) 94.8(4) yes
C(37) Rh(1) C(42) 82.3(4) yes
C(38) Rh(1) C(41) 82.3(4) yes
C(38) Rh(1) C(42) 94.2(4) yes
C(41) Rh(1) C(42) 38.1(3) yes
O(5) Rh(2) O(6) 92.8(2) yes
O(5) Rh(2) C(81) 86.5(2) yes
O(5) Rh(2) C(82) 89.0(3) yes
O(5) Rh(2) C(85) 158.6(3) yes
O(5) Rh(2) C(86) 161.8(3) yes
O(6) Rh(2) C(81) 149.7(3) yes
O(6) Rh(2) C(82) 171.9(2) yes
O(6) Rh(2) C(85) 92.9(3) yes
O(6) Rh(2) C(86) 89.8(3) yes
C(81) Rh(2) C(82) 38.2(3) yes
C(81) Rh(2) C(85) 98.8(3) yes
C(81) Rh(2) C(86) 82.2(3) yes
C(82) Rh(2) C(85) 82.7(3) yes
C(82) Rh(2) C(86) 90.9(3) yes
C(85) Rh(2) C(86) 38.8(3) yes
Rh(1) O(1) C(1) 126.2(5) yes
Rh(1) O(2) C(8) 130.2(5) yes
Rh(2) O(5) C(45) 126.1(4) yes
Rh(2) O(6) C(52) 131.6(4) yes
Ir(1) C(1) O(1) 124.6(5) yes
Ir(1) C(1) C(2) 70.6(4) yes
Ir(1) C(1) C(6) 71.2(4) yes
O(1) C(1) C(2) 120.2(7) yes
O(1) C(1) C(6) 122.2(7) yes
C(2) C(1) C(6) 117.4(7) yes
Ir(1) C(2) C(1) 73.7(4) yes
Ir(1) C(2) C(3) 69.5(4) yes
Ir(1) C(2) C(28) 130.7(5) yes
C(1) C(2) C(3) 120.5(7) yes
C(1) C(2) C(28) 118.7(7) yes
C(3) C(2) C(28) 120.8(7) yes
Ir(1) C(3) C(2) 75.5(4) yes
Ir(1) C(3) C(4) 69.4(4) yes
C(2) C(3) C(4) 121.0(7) yes
Ir(1) C(4) C(3) 74.1(4) yes
Ir(1) C(4) C(5) 75.0(5) yes
C(3) C(4) C(5) 120.0(7) yes
Ir(1) C(5) C(4) 68.5(4) yes
Ir(1) C(5) C(6) 75.4(4) yes
C(4) C(5) C(6) 120.8(7) yes
Ir(1) C(6) C(1) 73.0(4) yes
Ir(1) C(6) C(5) 69.9(4) yes
Ir(1) C(6) C(7) 131.6(5) yes
C(1) C(6) C(5) 120.1(7) yes
C(1) C(6) C(7) 120.7(6) yes
C(5) C(6) C(7) 119.1(7) yes
C(6) C(7) C(9) 111.2(6) yes
O(2) C(8) C(9) 119.0(7) yes
O(2) C(8) C(13) 120.1(7) yes
C(9) C(8) C(13) 120.9(7) yes
C(7) C(9) C(8) 121.6(7) yes
C(7) C(9) C(10) 121.0(7) yes
C(8) C(9) C(10) 117.3(7) yes
C(9) C(10) C(11) 123.0(7) yes
C(10) C(11) C(12) 118.2(8) yes
C(11) C(12) C(13) 123.1(8) yes
C(8) C(13) C(12) 117.5(7) yes
C(8) C(13) C(14) 121.9(7) yes
C(12) C(13) C(14) 120.6(7) yes
C(13) C(14) C(16) 116.1(6) yes
O(3) C(15) C(16) 118.1(7) yes
O(3) C(15) C(20) 118.4(7) yes
C(16) C(15) C(20) 123.4(8) yes
C(14) C(16) C(15) 120.7(7) yes
C(14) C(16) C(17) 122.5(8) yes
C(15) C(16) C(17) 116.8(8) yes
C(16) C(17) C(18) 121.8(8) yes
C(17) C(18) C(19) 119.5(8) yes
C(18) C(19) C(20) 121.3(8) yes
C(15) C(20) C(19) 117.3(8) yes
C(15) C(20) C(21) 122.4(7) yes
C(19) C(20) C(21) 120.4(7) yes
C(20) C(21) C(23) 116.5(6) yes
O(4) C(22) C(23) 123.2(7) yes
O(4) C(22) C(27) 114.8(7) yes
C(23) C(22) C(27) 122.0(7) yes
C(21) C(23) C(22) 122.2(7) yes
C(21) C(23) C(24) 120.9(7) yes
C(22) C(23) C(24) 116.8(7) yes
C(23) C(24) C(25) 121.4(8) yes
C(24) C(25) C(26) 120.7(8) yes
C(25) C(26) C(27) 120.2(8) yes
C(22) C(27) C(26) 118.7(8) yes
C(22) C(27) C(28) 120.1(7) yes
C(26) C(27) C(28) 121.1(7) yes
C(2) C(28) C(27) 111.3(6) yes
Ir(1) C(29) C(30) 70.9(5) yes
Ir(1) C(29) C(36) 113.7(7) yes
C(30) C(29) C(36) 123.3(8) yes
Ir(1) C(30) C(29) 70.8(5) yes
Ir(1) C(30) C(31) 115.1(6) yes
C(29) C(30) C(31) 123.4(7) yes
C(30) C(31) C(32) 112.0(7) yes
C(31) C(32) C(33) 113.5(7) yes
Ir(1) C(33) C(32) 111.8(5) yes
Ir(1) C(33) C(34) 69.9(4) yes
C(32) C(33) C(34) 124.9(8) yes
Ir(1) C(34) C(33) 70.7(4) yes
Ir(1) C(34) C(35) 113.2(6) yes
C(33) C(34) C(35) 121.6(8) yes
C(34) C(35) C(36) 113.1(8) yes
C(29) C(36) C(35) 113.0(8) yes
Rh(1) C(37) C(38) 71.1(6) yes
Rh(1) C(37) C(44) 110.2(10) yes
C(38) C(37) C(44) 124(1) yes
Rh(1) C(38) C(37) 70.9(6) yes
Rh(1) C(38) C(39) 111.4(7) yes
C(37) C(38) C(39) 125(1) yes
C(38) C(39) C(40) 116.3(9) yes
C(39) C(40) C(41) 115.7(8) yes
Rh(1) C(41) C(40) 111.7(6) yes
Rh(1) C(41) C(42) 70.6(5) yes
C(40) C(41) C(42) 124.9(9) yes
Rh(1) C(42) C(41) 71.4(5) yes
Rh(1) C(42) C(43) 113.4(8) yes
C(41) C(42) C(43) 123.1(9) yes
C(42) C(43) C(44) 113.4(9) yes
C(37) C(44) C(43) 118(1) yes
Ir(2) C(45) O(5) 123.8(5) yes
Ir(2) C(45) C(46) 72.3(4) yes
Ir(2) C(45) C(50) 71.3(4) yes
O(5) C(45) C(46) 118.9(6) yes
O(5) C(45) C(50) 121.8(7) yes
C(46) C(45) C(50) 119.2(6) yes
Ir(2) C(46) C(45) 72.0(4) yes
Ir(2) C(46) C(47) 69.7(4) yes
Ir(2) C(46) C(72) 129.9(5) yes
C(45) C(46) C(47) 119.2(7) yes
C(45) C(46) C(72) 120.7(7) yes
C(47) C(46) C(72) 120.2(7) yes
Ir(2) C(47) C(46) 75.2(4) yes
Ir(2) C(47) C(48) 68.4(4) yes
C(46) C(47) C(48) 120.9(7) yes
Ir(2) C(48) C(47) 75.4(5) yes
Ir(2) C(48) C(49) 74.1(4) yes
C(47) C(48) C(49) 120.2(7) yes
Ir(2) C(49) C(48) 68.9(4) yes
Ir(2) C(49) C(50) 75.2(4) yes
C(48) C(49) C(50) 120.8(7) yes
Ir(2) C(50) C(45) 72.8(4) yes
Ir(2) C(50) C(49) 69.8(4) yes
Ir(2) C(50) C(51) 131.3(5) yes
C(45) C(50) C(49) 119.5(7) yes
C(45) C(50) C(51) 120.9(7) yes
C(49) C(50) C(51) 119.6(6) yes
C(50) C(51) C(53) 112.0(6) yes
O(6) C(52) C(53) 121.3(6) yes
O(6) C(52) C(57) 119.6(6) yes
C(53) C(52) C(57) 119.1(7) yes
C(51) C(53) C(52) 120.1(6) yes
C(51) C(53) C(54) 120.0(7) yes
C(52) C(53) C(54) 119.8(7) yes
C(53) C(54) C(55) 121.3(7) yes
C(54) C(55) C(56) 118.2(7) yes
C(55) C(56) C(57) 124.0(8) yes
C(52) C(57) C(56) 117.5(7) yes
C(52) C(57) C(58) 121.0(6) yes
C(56) C(57) C(58) 121.5(7) yes
C(57) C(58) C(60) 115.2(6) yes
O(7) C(59) C(60) 118.3(7) yes
O(7) C(59) C(64) 119.2(7) yes
C(60) C(59) C(64) 122.4(8) yes
C(58) C(60) C(59) 120.8(7) yes
C(58) C(60) C(61) 122.2(8) yes
C(59) C(60) C(61) 117.0(8) yes
C(60) C(61) C(62) 121.3(8) yes
C(61) C(62) C(63) 120.3(8) yes
C(62) C(63) C(64) 120.3(8) yes
C(59) C(64) C(63) 118.7(7) yes
C(59) C(64) C(65) 120.9(7) yes
C(63) C(64) C(65) 120.4(8) yes
C(64) C(65) C(67) 115.9(6) yes
O(8) C(66) C(67) 123.0(7) yes
O(8) C(66) C(71) 116.2(7) yes
C(67) C(66) C(71) 120.7(8) yes
C(65) C(67) C(66) 121.2(7) yes
C(65) C(67) C(68) 120.5(8) yes
C(66) C(67) C(68) 118.3(8) yes
C(67) C(68) C(69) 119.9(8) yes
C(68) C(69) C(70) 121.0(8) yes
C(69) C(70) C(71) 121.4(8) yes
C(66) C(71) C(70) 118.4(8) yes
C(66) C(71) C(72) 119.4(7) yes
C(70) C(71) C(72) 122.2(7) yes
C(46) C(72) C(71) 111.1(6) yes
Ir(2) C(73) C(74) 71.0(6) yes
Ir(2) C(73) C(80) 112.7(8) yes
C(74) C(73) C(80) 124.6(9) yes
Ir(2) C(74) C(73) 71.1(6) yes
Ir(2) C(74) C(75) 114.3(8) yes
C(73) C(74) C(75) 120.2(9) yes
C(74) C(75) C(76) 114.4(9) yes
C(75) C(76) C(77) 112.8(9) yes
Ir(2) C(77) C(76) 113.3(8) yes
Ir(2) C(77) C(78) 70.4(5) yes
C(76) C(77) C(78) 125.1(10) yes
Ir(2) C(78) C(77) 71.1(5) yes
Ir(2) C(78) C(79) 112.1(7) yes
C(77) C(78) C(79) 121.6(9) yes
C(78) C(79) C(80) 116.5(9) yes
C(73) C(80) C(79) 113.3(9) yes
Rh(2) C(81) C(82) 71.6(4) yes
Rh(2) C(81) C(88) 110.2(6) yes
C(82) C(81) C(88) 126.9(8) yes
Rh(2) C(82) C(81) 70.2(5) yes
Rh(2) C(82) C(83) 113.1(6) yes
C(81) C(82) C(83) 123.7(7) yes
C(82) C(83) C(84) 111.6(7) yes
C(83) C(84) C(85) 113.5(7) yes
Rh(2) C(85) C(84) 109.6(6) yes
Rh(2) C(85) C(86) 71.2(5) yes
C(84) C(85) C(86) 124.8(8) yes
Rh(2) C(86) C(85) 70.1(5) yes
Rh(2) C(86) C(87) 113.1(6) yes
C(85) C(86) C(87) 124.9(8) yes
C(86) C(87) C(88) 111.2(7) yes
C(81) C(88) C(87) 113.4(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) C(1) 2.388(7) yes
Ir(1) C(2) 2.347(7) yes
Ir(1) C(3) 2.270(8) yes
Ir(1) C(4) 2.210(8) yes
Ir(1) C(5) 2.294(8) yes
Ir(1) C(6) 2.364(7) yes
Ir(1) C(29) 2.114(8) yes
Ir(1) C(30) 2.116(8) yes
Ir(1) C(33) 2.123(8) yes
Ir(1) C(34) 2.112(8) yes
Ir(2) C(45) 2.367(6) yes
Ir(2) C(46) 2.371(7) yes
Ir(2) C(47) 2.300(8) yes
Ir(2) C(48) 2.209(8) yes
Ir(2) C(49) 2.278(7) yes
Ir(2) C(50) 2.347(7) yes
Ir(2) C(73) 2.112(9) yes
Ir(2) C(74) 2.11(1) yes
Ir(2) C(77) 2.129(8) yes
Ir(2) C(78) 2.120(8) yes
Rh(1) O(1) 2.064(5) yes
Rh(1) O(2) 2.106(5) yes
Rh(1) C(37) 2.086(10) yes
Rh(1) C(38) 2.088(9) yes
Rh(1) C(41) 2.091(8) yes
Rh(1) C(42) 2.080(8) yes
Rh(2) O(5) 2.058(5) yes
Rh(2) O(6) 2.107(5) yes
Rh(2) C(81) 2.088(7) yes
Rh(2) C(82) 2.106(8) yes
Rh(2) C(85) 2.076(8) yes
Rh(2) C(86) 2.090(8) yes
O(1) C(1) 1.286(8) yes
O(2) C(8) 1.347(8) yes
O(3) C(15) 1.393(9) yes
O(4) C(22) 1.365(8) yes
O(5) C(45) 1.298(8) yes
O(6) C(52) 1.334(8) yes
O(7) C(59) 1.380(9) yes
O(8) C(66) 1.354(9) yes
C(1) C(2) 1.451(10) yes
C(1) C(6) 1.46(1) yes
C(2) C(3) 1.39(1) yes
C(2) C(28) 1.52(1) yes
C(3) C(4) 1.40(1) yes
C(4) C(5) 1.42(1) yes
C(5) C(6) 1.393(10) yes
C(6) C(7) 1.521(10) yes
C(7) C(9) 1.49(1) yes
C(8) C(9) 1.426(10) yes
C(8) C(13) 1.41(1) yes
C(9) C(10) 1.39(1) yes
C(10) C(11) 1.38(1) yes
C(11) C(12) 1.38(1) yes
C(12) C(13) 1.39(1) yes
C(13) C(14) 1.50(1) yes
C(14) C(16) 1.52(1) yes
C(15) C(16) 1.41(1) yes
C(15) C(20) 1.38(1) yes
C(16) C(17) 1.38(1) yes
C(17) C(18) 1.39(1) yes
C(18) C(19) 1.39(1) yes
C(19) C(20) 1.39(1) yes
C(20) C(21) 1.51(1) yes
C(21) C(23) 1.51(1) yes
C(22) C(23) 1.41(1) yes
C(22) C(27) 1.38(1) yes
C(23) C(24) 1.40(1) yes
C(24) C(25) 1.37(1) yes
C(25) C(26) 1.38(1) yes
C(26) C(27) 1.39(1) yes
C(27) C(28) 1.53(1) yes
C(29) C(30) 1.39(1) yes
C(29) C(36) 1.49(1) yes
C(30) C(31) 1.50(1) yes
C(31) C(32) 1.50(1) yes
C(32) C(33) 1.50(1) yes
C(33) C(34) 1.43(1) yes
C(34) C(35) 1.55(1) yes
C(35) C(36) 1.50(1) yes
C(37) C(38) 1.36(1) yes
C(37) C(44) 1.50(2) yes
C(38) C(39) 1.51(1) yes
C(39) C(40) 1.43(2) yes
C(40) C(41) 1.51(1) yes
C(41) C(42) 1.36(1) yes
C(42) C(43) 1.50(1) yes
C(43) C(44) 1.43(2) yes
C(45) C(46) 1.45(1) yes
C(45) C(50) 1.454(10) yes
C(46) C(47) 1.413(10) yes
C(46) C(72) 1.52(1) yes
C(47) C(48) 1.40(1) yes
C(48) C(49) 1.43(1) yes
C(49) C(50) 1.396(10) yes
C(50) C(51) 1.50(1) yes
C(51) C(53) 1.510(10) yes
C(52) C(53) 1.414(10) yes
C(52) C(57) 1.421(10) yes
C(53) C(54) 1.37(1) yes
C(54) C(55) 1.40(1) yes
C(55) C(56) 1.35(1) yes
C(56) C(57) 1.39(1) yes
C(57) C(58) 1.52(1) yes
C(58) C(60) 1.49(1) yes
C(59) C(60) 1.41(1) yes
C(59) C(64) 1.39(1) yes
C(60) C(61) 1.39(1) yes
C(61) C(62) 1.40(1) yes
C(62) C(63) 1.38(1) yes
C(63) C(64) 1.40(1) yes
C(64) C(65) 1.52(1) yes
C(65) C(67) 1.52(1) yes
C(66) C(67) 1.40(1) yes
C(66) C(71) 1.40(1) yes
C(67) C(68) 1.40(1) yes
C(68) C(69) 1.39(1) yes
C(69) C(70) 1.34(1) yes
C(70) C(71) 1.39(1) yes
C(71) C(72) 1.51(1) yes
C(73) C(74) 1.37(1) yes
C(73) C(80) 1.52(2) yes
C(74) C(75) 1.50(2) yes
C(75) C(76) 1.48(2) yes
C(76) C(77) 1.49(2) yes
C(77) C(78) 1.40(1) yes
C(78) C(79) 1.53(2) yes
C(79) C(80) 1.44(2) yes
C(81) C(82) 1.37(1) yes
C(81) C(88) 1.48(1) yes
C(82) C(83) 1.51(1) yes
C(83) C(84) 1.49(1) yes
C(84) C(85) 1.53(1) yes
C(85) C(86) 1.38(1) yes
C(86) C(87) 1.52(1) yes
C(87) C(88) 1.52(1) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(3) C(70) 3.247(9) 2_556
O(7) C(26) 3.337(9) 2_566
C(3) C(18) 3.45(1) 2_555
C(4) C(18) 3.27(1) 2_555
C(5) C(18) 3.46(1) 2_555
C(12) C(24) 3.56(1) 2_555
C(17) C(19) 3.36(1) 2_555
C(17) C(18) 3.58(1) 2_555
C(18) C(18) 3.53(2) 2_555
C(18) C(19) 3.59(1) 2_555
C(47) C(62) 3.39(1) 2_667
C(48) C(62) 3.25(1) 2_667
C(49) C(62) 3.48(1) 2_667
C(61) C(63) 3.36(1) 2_667
C(61) C(62) 3.54(1) 2_667
C(62) C(62) 3.45(2) 2_667
C(62) C(63) 3.54(1) 2_667
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_distance_dh
_geom_hbond_site_distance_ha
_geom_hbond_site_distance_da
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 O2 1.050 1.527 2.512(5) 153.789 no
O4 H2 O2 0.944 2.902 3.217(6) 100.887 no
O4 H2 O3 0.944 1.707 2.604(7) 157.520 no
O7 H47 O6 0.960 1.563 2.508(6) 166.922 no
O8 H48 O6 1.180 2.819 3.216(7) 98.686 no
O8 H48 O7 1.180 1.493 2.628(6) 158.733 no
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_publ_flag
Ir(1) C(1) O(1) Rh(1) -141.8(4) yes
Ir(1) C(1) C(2) C(3) 53.4(6) yes
Ir(1) C(1) C(2) C(28) -127.9(6) yes
Ir(1) C(1) C(6) C(5) -53.6(6) yes
Ir(1) C(1) C(6) C(7) 128.8(7) yes
Ir(1) C(2) C(1) O(1) 119.4(7) yes
Ir(1) C(2) C(1) C(6) -55.4(6) yes
Ir(1) C(2) C(3) C(4) 54.6(7) yes
Ir(1) C(2) C(28) C(27) 155.8(5) yes
Ir(1) C(3) C(2) C(1) -55.4(6) yes
Ir(1) C(3) C(2) C(28) 126.0(7) yes
Ir(1) C(3) C(4) C(5) 61.6(7) yes
Ir(1) C(4) C(3) C(2) -57.4(7) yes
Ir(1) C(4) C(5) C(6) 56.5(7) yes
Ir(1) C(5) C(4) C(3) -61.1(7) yes
Ir(1) C(5) C(6) C(1) 55.0(6) yes
Ir(1) C(5) C(6) C(7) -127.3(6) yes
Ir(1) C(6) C(1) O(1) -119.6(7) yes
Ir(1) C(6) C(1) C(2) 55.2(6) yes
Ir(1) C(6) C(5) C(4) -53.3(7) yes
Ir(1) C(6) C(7) C(9) -160.0(5) yes
Ir(1) C(29) C(30) C(31) -108.0(8) yes
Ir(1) C(29) C(36) C(35) 27(1) yes
Ir(1) C(30) C(29) C(36) 106.3(9) yes
Ir(1) C(30) C(31) C(32) 10.3(9) yes
Ir(1) C(33) C(32) C(31) 30.2(10) yes
Ir(1) C(33) C(34) C(35) -105.9(8) yes
Ir(1) C(34) C(33) C(32) 103.1(7) yes
Ir(1) C(34) C(35) C(36) 8.4(10) yes
Ir(2) C(45) O(5) Rh(2) -142.4(4) yes
Ir(2) C(45) C(46) C(47) 53.1(6) yes
Ir(2) C(45) C(46) C(72) -126.3(6) yes
Ir(2) C(45) C(50) C(49) -53.8(6) yes
Ir(2) C(45) C(50) C(51) 128.3(7) yes
Ir(2) C(46) C(45) O(5) 119.4(6) yes
Ir(2) C(46) C(45) C(50) -55.7(6) yes
Ir(2) C(46) C(47) C(48) 52.9(6) yes
Ir(2) C(46) C(72) C(71) 157.1(5) yes
Ir(2) C(47) C(46) C(45) -54.3(6) yes
Ir(2) C(47) C(46) C(72) 125.2(6) yes
Ir(2) C(47) C(48) C(49) 61.5(6) yes
Ir(2) C(48) C(47) C(46) -56.0(7) yes
Ir(2) C(48) C(49) C(50) 56.6(6) yes
Ir(2) C(49) C(48) C(47) -62.1(7) yes
Ir(2) C(49) C(50) C(45) 55.2(6) yes
Ir(2) C(49) C(50) C(51) -126.8(6) yes
Ir(2) C(50) C(45) O(5) -118.7(6) yes
Ir(2) C(50) C(45) C(46) 56.2(6) yes
Ir(2) C(50) C(49) C(48) -53.6(6) yes
Ir(2) C(50) C(51) C(53) -159.7(5) yes
Ir(2) C(73) C(74) C(75) 107(1) yes
Ir(2) C(73) C(80) C(79) -22(1) yes
Ir(2) C(74) C(73) C(80) -105(1) yes
Ir(2) C(74) C(75) C(76) -7(1) yes
Ir(2) C(77) C(76) C(75) -24(1) yes
Ir(2) C(77) C(78) C(79) 104.9(9) yes
Ir(2) C(78) C(77) C(76) -105.3(10) yes
Ir(2) C(78) C(79) C(80) -2(1) yes
Rh(1) O(1) C(1) C(2) 131.9(6) yes
Rh(1) O(1) C(1) C(6) -53.4(9) yes
Rh(1) O(2) C(8) C(9) -45.4(9) yes
Rh(1) O(2) C(8) C(13) 137.0(6) yes
Rh(1) C(37) C(38) C(39) 103(1) yes
Rh(1) C(37) C(44) C(43) -16(2) yes
Rh(1) C(38) C(37) C(44) -101(1) yes
Rh(1) C(38) C(39) C(40) 10(1) yes
Rh(1) C(41) C(40) C(39) -11(1) yes
Rh(1) C(41) C(42) C(43) 106(1) yes
Rh(1) C(42) C(41) C(40) -103.5(8) yes
Rh(1) C(42) C(43) C(44) 5(1) yes
Rh(2) O(5) C(45) C(46) 130.3(5) yes
Rh(2) O(5) C(45) C(50) -54.7(9) yes
Rh(2) O(6) C(52) C(53) -40.8(9) yes
Rh(2) O(6) C(52) C(57) 141.6(5) yes
Rh(2) C(81) C(82) C(83) -105.1(8) yes
Rh(2) C(81) C(88) C(87) 34.9(10) yes
Rh(2) C(82) C(81) C(88) 101.8(9) yes
Rh(2) C(82) C(83) C(84) 12.6(9) yes
Rh(2) C(85) C(84) C(83) 34.2(10) yes
Rh(2) C(85) C(86) C(87) -104.9(8) yes
Rh(2) C(86) C(85) C(84) 101.2(9) yes
Rh(2) C(86) C(87) C(88) 11.0(10) yes
O(1) Rh(1) O(2) C(8) 98.2(6) yes
O(1) Rh(1) C(37) C(38) 88.8(6) yes
O(1) Rh(1) C(37) C(44) -150(1) yes
O(1) Rh(1) C(38) C(37) -91.0(6) yes
O(1) Rh(1) C(38) C(39) 147(1) yes
O(1) Rh(1) C(41) C(40) -53(1) yes
O(1) Rh(1) C(41) C(42) -174.0(7) yes
O(1) Rh(1) C(42) C(41) 173.0(8) yes
O(1) Rh(1) C(42) C(43) 54(1) yes
O(1) C(1) Ir(1) C(2) -114.0(8) yes
O(1) C(1) Ir(1) C(3) -142.1(7) yes
O(1) C(1) Ir(1) C(4) -178.7(7) yes
O(1) C(1) Ir(1) C(5) 144.7(7) yes
O(1) C(1) Ir(1) C(6) 116.6(8) yes
O(1) C(1) Ir(1) C(29) 16.4(7) yes
O(1) C(1) Ir(1) C(30) -21.8(7) yes
O(1) C(1) Ir(1) C(33) -106(1) yes
O(1) C(1) Ir(1) C(34) 90(1) yes
O(1) C(1) C(2) C(3) 172.8(7) yes
O(1) C(1) C(2) C(28) -8(1) yes
O(1) C(1) C(6) C(5) -173.2(7) yes
O(1) C(1) C(6) C(7) 9(1) yes
O(2) Rh(1) O(1) C(1) -12.6(6) yes
O(2) Rh(1) C(37) C(38) -176.7(9) yes
O(2) Rh(1) C(37) C(44) -55(1) yes
O(2) Rh(1) C(38) C(37) 177.8(6) yes
O(2) Rh(1) C(38) C(39) 56(1) yes
O(2) Rh(1) C(41) C(40) -144.9(7) yes
O(2) Rh(1) C(41) C(42) 94.3(6) yes
O(2) Rh(1) C(42) C(41) -86.3(6) yes
O(2) Rh(1) C(42) C(43) 154.9(7) yes
O(2) C(8) C(9) C(7) -2(1) yes
O(2) C(8) C(9) C(10) -179.6(6) yes
O(2) C(8) C(13) C(12) -179.7(6) yes
O(2) C(8) C(13) C(14) 1(1) yes
O(3) C(15) C(16) C(14) 3.1(10) yes
O(3) C(15) C(16) C(17) -176.8(7) yes
O(3) C(15) C(20) C(19) 177.0(6) yes
O(3) C(15) C(20) C(21) -2(1) yes
O(4) C(22) C(23) C(21) -6(1) yes
O(4) C(22) C(23) C(24) 174.3(7) yes
O(4) C(22) C(27) C(26) -173.9(7) yes
O(4) C(22) C(27) C(28) 8(1) yes
O(5) Rh(2) O(6) C(52) 92.8(6) yes
O(5) Rh(2) C(81) C(82) -92.9(5) yes
O(5) Rh(2) C(81) C(88) 143.6(6) yes
O(5) Rh(2) C(82) C(81) 85.6(5) yes
O(5) Rh(2) C(82) C(83) -155.3(6) yes
O(5) Rh(2) C(85) C(84) 47(1) yes
O(5) Rh(2) C(85) C(86) 168.7(6) yes
O(5) Rh(2) C(86) C(85) -166.8(7) yes
O(5) Rh(2) C(86) C(87) -46(1) yes
O(5) C(45) Ir(2) C(46) -113.4(8) yes
O(5) C(45) Ir(2) C(47) -141.9(7) yes
O(5) C(45) Ir(2) C(48) -178.1(7) yes
O(5) C(45) Ir(2) C(49) 144.9(7) yes
O(5) C(45) Ir(2) C(50) 116.2(8) yes
O(5) C(45) Ir(2) C(73) -11.5(7) yes
O(5) C(45) Ir(2) C(74) 26.1(7) yes
O(5) C(45) Ir(2) C(77) 112(1) yes
O(5) C(45) Ir(2) C(78) -86.9(10) yes
O(5) C(45) C(46) C(47) 172.5(6) yes
O(5) C(45) C(46) C(72) -6.9(10) yes
O(5) C(45) C(50) C(49) -172.5(7) yes
O(5) C(45) C(50) C(51) 9(1) yes
O(6) Rh(2) O(5) C(45) -10.6(6) yes
O(6) Rh(2) C(81) C(82) 177.6(4) yes
O(6) Rh(2) C(81) C(88) 54.1(8) yes
O(6) Rh(2) C(82) C(81) -171(1) yes
O(6) Rh(2) C(82) C(83) -52(2) yes
O(6) Rh(2) C(85) C(84) 152.6(6) yes
O(6) Rh(2) C(85) C(86) -86.2(5) yes
O(6) Rh(2) C(86) C(85) 94.8(5) yes
O(6) Rh(2) C(86) C(87) -144.7(6) yes
O(6) C(52) C(53) C(51) -4(1) yes
O(6) C(52) C(53) C(54) 179.0(7) yes
O(6) C(52) C(57) C(56) -179.5(7) yes
O(6) C(52) C(57) C(58) 2(1) yes
O(7) C(59) C(60) C(58) 6(1) yes
O(7) C(59) C(60) C(61) -176.6(6) yes
O(7) C(59) C(64) C(63) 176.9(6) yes
O(7) C(59) C(64) C(65) -3(1) yes
O(8) C(66) C(67) C(65) -7(1) yes
O(8) C(66) C(67) C(68) 173.1(7) yes
O(8) C(66) C(71) C(70) -171.9(7) yes
O(8) C(66) C(71) C(72) 8(1) yes
C(1) Ir(1) C(2) C(3) -132.4(7) yes
C(1) Ir(1) C(2) C(28) 114.1(9) yes
C(1) Ir(1) C(3) C(2) 28.7(4) yes
C(1) Ir(1) C(3) C(4) -103.1(5) yes
C(1) Ir(1) C(4) C(3) 64.1(4) yes
C(1) Ir(1) C(4) C(5) -63.8(4) yes
C(1) Ir(1) C(5) C(4) 103.3(5) yes
C(1) Ir(1) C(5) C(6) -28.9(4) yes
C(1) Ir(1) C(6) C(5) 132.2(7) yes
C(1) Ir(1) C(6) C(7) -116.3(9) yes
C(1) Ir(1) C(29) C(30) -100.0(5) yes
C(1) Ir(1) C(29) C(36) 141.1(7) yes
C(1) Ir(1) C(30) C(29) 84.0(5) yes
C(1) Ir(1) C(30) C(31) -157.3(6) yes
C(1) Ir(1) C(33) C(32) 69(1) yes
C(1) Ir(1) C(33) C(34) -170.2(8) yes
C(1) Ir(1) C(34) C(33) 172.0(7) yes
C(1) Ir(1) C(34) C(35) -70(1) yes
C(1) O(1) Rh(1) C(37) 152.2(7) yes
C(1) O(1) Rh(1) C(38) -169.8(7) yes
C(1) O(1) Rh(1) C(41) -104.1(10) yes
C(1) O(1) Rh(1) C(42) 88(1) yes
C(1) C(2) Ir(1) C(3) 132.4(7) yes
C(1) C(2) Ir(1) C(4) 102.9(5) yes
C(1) C(2) Ir(1) C(5) 65.5(5) yes
C(1) C(2) Ir(1) C(6) 30.3(4) yes
C(1) C(2) Ir(1) C(29) -57.0(5) yes
C(1) C(2) Ir(1) C(30) -93.3(5) yes
C(1) C(2) Ir(1) C(33) -177.2(4) yes
C(1) C(2) Ir(1) C(34) 149.9(9) yes
C(1) C(2) C(3) C(4) 0(1) yes
C(1) C(2) C(28) C(27) -111.4(8) yes
C(1) C(6) Ir(1) C(2) -30.2(4) yes
C(1) C(6) Ir(1) C(3) -65.6(5) yes
C(1) C(6) Ir(1) C(4) -102.9(5) yes
C(1) C(6) Ir(1) C(5) -132.2(7) yes
C(1) C(6) Ir(1) C(29) 83.5(5) yes
C(1) C(6) Ir(1) C(30) 52.1(5) yes
C(1) C(6) Ir(1) C(33) -150.7(6) yes
C(1) C(6) Ir(1) C(34) 168.4(5) yes
C(1) C(6) C(5) C(4) 1(1) yes
C(1) C(6) C(7) C(9) 105.8(8) yes
C(2) Ir(1) C(1) C(6) 129.4(7) yes
C(2) Ir(1) C(3) C(4) -131.7(7) yes
C(2) Ir(1) C(4) C(3) 28.4(4) yes
C(2) Ir(1) C(4) C(5) -99.6(5) yes
C(2) Ir(1) C(5) C(4) 67.0(5) yes
C(2) Ir(1) C(5) C(6) -65.2(5) yes
C(2) Ir(1) C(6) C(5) 102.0(5) yes
C(2) Ir(1) C(6) C(7) -146.4(8) yes
C(2) Ir(1) C(29) C(30) -70.7(5) yes
C(2) Ir(1) C(29) C(36) 170.4(6) yes
C(2) Ir(1) C(30) C(29) 120.1(5) yes
C(2) Ir(1) C(30) C(31) -121.2(6) yes
C(2) Ir(1) C(33) C(32) 74.4(7) yes
C(2) Ir(1) C(33) C(34) -165.0(5) yes
C(2) Ir(1) C(34) C(33) 43(1) yes
C(2) Ir(1) C(34) C(35) 160.4(8) yes
C(2) C(1) Ir(1) C(3) -28.2(4) yes
C(2) C(1) Ir(1) C(4) -64.7(5) yes
C(2) C(1) Ir(1) C(5) -101.3(5) yes
C(2) C(1) Ir(1) C(6) -129.4(7) yes
C(2) C(1) Ir(1) C(29) 130.4(5) yes
C(2) C(1) Ir(1) C(30) 92.2(5) yes
C(2) C(1) Ir(1) C(33) 7(1) yes
C(2) C(1) Ir(1) C(34) -156.0(8) yes
C(2) C(1) C(6) C(5) 1(1) yes
C(2) C(1) C(6) C(7) -176.1(6) yes
C(2) C(3) Ir(1) C(4) 131.7(7) yes
C(2) C(3) Ir(1) C(5) 100.4(5) yes
C(2) C(3) Ir(1) C(6) 65.1(4) yes
C(2) C(3) Ir(1) C(29) -16.7(8) yes
C(2) C(3) Ir(1) C(30) -55.6(5) yes
C(2) C(3) Ir(1) C(33) -140.9(5) yes
C(2) C(3) Ir(1) C(34) -173.4(4) yes
C(2) C(3) C(4) C(5) 4(1) yes
C(2) C(28) C(27) C(22) 71.6(9) yes
C(2) C(28) C(27) C(26) -105.8(8) yes
C(3) Ir(1) C(1) C(6) 101.2(5) yes
C(3) Ir(1) C(2) C(28) -113.5(8) yes
C(3) Ir(1) C(4) C(5) -128.0(6) yes
C(3) Ir(1) C(5) C(4) 31.2(4) yes
C(3) Ir(1) C(5) C(6) -101.0(5) yes
C(3) Ir(1) C(6) C(5) 66.5(5) yes
C(3) Ir(1) C(6) C(7) 178.1(7) yes
C(3) Ir(1) C(29) C(30) -60.2(8) yes
C(3) Ir(1) C(29) C(36) -179.1(6) yes
C(3) Ir(1) C(30) C(29) 148.7(5) yes
C(3) Ir(1) C(30) C(31) -92.6(6) yes
C(3) Ir(1) C(33) C(32) 101.2(7) yes
C(3) Ir(1) C(33) C(34) -138.2(5) yes
C(3) Ir(1) C(34) C(33) 56.0(6) yes
C(3) Ir(1) C(34) C(35) 173.0(5) yes
C(3) C(2) Ir(1) C(4) -29.4(4) yes
C(3) C(2) Ir(1) C(5) -66.9(5) yes
C(3) C(2) Ir(1) C(6) -102.1(5) yes
C(3) C(2) Ir(1) C(29) 170.6(5) yes
C(3) C(2) Ir(1) C(30) 134.4(5) yes
C(3) C(2) Ir(1) C(33) 50.4(6) yes
C(3) C(2) Ir(1) C(34) 17(1) yes
C(3) C(2) C(1) C(6) -2(1) yes
C(3) C(2) C(28) C(27) 67.3(9) yes
C(3) C(4) Ir(1) C(5) 128.0(6) yes
C(3) C(4) Ir(1) C(6) 100.0(5) yes
C(3) C(4) Ir(1) C(29) 120(1) yes
C(3) C(4) Ir(1) C(30) -16.2(9) yes
C(3) C(4) Ir(1) C(33) -98.8(5) yes
C(3) C(4) Ir(1) C(34) -138.5(5) yes
C(3) C(4) C(5) C(6) -4(1) yes
C(4) Ir(1) C(1) C(6) 64.7(5) yes
C(4) Ir(1) C(2) C(28) -143.0(7) yes
C(4) Ir(1) C(5) C(6) -132.2(7) yes
C(4) Ir(1) C(6) C(5) 29.3(5) yes
C(4) Ir(1) C(6) C(7) 140.8(8) yes
C(4) Ir(1) C(29) C(30) -154.3(9) yes
C(4) Ir(1) C(29) C(36) 86(1) yes
C(4) Ir(1) C(30) C(29) 159.9(7) yes
C(4) Ir(1) C(30) C(31) -81.4(9) yes
C(4) Ir(1) C(33) C(32) 138.0(7) yes
C(4) Ir(1) C(33) C(34) -101.4(5) yes
C(4) Ir(1) C(34) C(33) 85.9(5) yes
C(4) Ir(1) C(34) C(35) -157.1(6) yes
C(4) C(3) Ir(1) C(5) -31.3(4) yes
C(4) C(3) Ir(1) C(6) -66.7(4) yes
C(4) C(3) Ir(1) C(29) -148.4(6) yes
C(4) C(3) Ir(1) C(30) 172.6(4) yes
C(4) C(3) Ir(1) C(33) 87.4(5) yes
C(4) C(3) Ir(1) C(34) 54.9(6) yes
C(4) C(3) C(2) C(28) -179.4(7) yes
C(4) C(5) Ir(1) C(6) 132.2(7) yes
C(4) C(5) Ir(1) C(29) 177.2(5) yes
C(4) C(5) Ir(1) C(30) 141.7(8) yes
C(4) C(5) Ir(1) C(33) -57.0(5) yes
C(4) C(5) Ir(1) C(34) -95.0(5) yes
C(4) C(5) C(6) C(7) 179.4(7) yes
C(5) Ir(1) C(1) C(6) 28.1(4) yes
C(5) Ir(1) C(2) C(28) 179.6(7) yes
C(5) Ir(1) C(6) C(7) 111.5(9) yes
C(5) Ir(1) C(29) C(30) -159.7(4) yes
C(5) Ir(1) C(29) C(36) 81.4(7) yes
C(5) Ir(1) C(30) C(29) 49.7(10) yes
C(5) Ir(1) C(30) C(31) 168.4(6) yes
C(5) Ir(1) C(33) C(32) 168.2(6) yes
C(5) Ir(1) C(33) C(34) -71.1(6) yes
C(5) Ir(1) C(34) C(33) 123.4(5) yes
C(5) Ir(1) C(34) C(35) -119.5(6) yes
C(5) C(4) Ir(1) C(6) -27.9(4) yes
C(5) C(4) Ir(1) C(29) -7(1) yes
C(5) C(4) Ir(1) C(30) -144.2(7) yes
C(5) C(4) Ir(1) C(33) 133.3(5) yes
C(5) C(4) Ir(1) C(34) 93.6(5) yes
C(5) C(6) Ir(1) C(29) -144.4(5) yes
C(5) C(6) Ir(1) C(30) -175.8(5) yes
C(5) C(6) Ir(1) C(33) -18.6(9) yes
C(5) C(6) Ir(1) C(34) -59.5(6) yes
C(5) C(6) C(7) C(9) -71.8(9) yes
C(6) Ir(1) C(2) C(28) 144.4(7) yes
C(6) Ir(1) C(29) C(30) -135.6(5) yes
C(6) Ir(1) C(29) C(36) 105.5(7) yes
C(6) Ir(1) C(30) C(29) 56.2(6) yes
C(6) Ir(1) C(30) C(31) 174.9(5) yes
C(6) Ir(1) C(33) C(32) -179.6(6) yes
C(6) Ir(1) C(33) C(34) -59.0(9) yes
C(6) Ir(1) C(34) C(33) 153.6(5) yes
C(6) Ir(1) C(34) C(35) -89.3(6) yes
C(6) C(1) Ir(1) C(29) -100.2(5) yes
C(6) C(1) Ir(1) C(30) -138.4(5) yes
C(6) C(1) Ir(1) C(33) 136.7(9) yes
C(6) C(1) Ir(1) C(34) -26(1) yes
C(6) C(1) C(2) C(28) 176.6(6) yes
C(6) C(5) Ir(1) C(29) 45.0(6) yes
C(6) C(5) Ir(1) C(30) 9(1) yes
C(6) C(5) Ir(1) C(33) 170.8(5) yes
C(6) C(5) Ir(1) C(34) 132.8(5) yes
C(6) C(7) C(9) C(8) -65.2(9) yes
C(6) C(7) C(9) C(10) 111.5(8) yes
C(7) C(6) Ir(1) C(29) -32.8(7) yes
C(7) C(6) Ir(1) C(30) -64.2(8) yes
C(7) C(6) Ir(1) C(33) 93.0(9) yes
C(7) C(6) Ir(1) C(34) 52.1(8) yes
C(7) C(9) C(8) C(13) 174.7(7) yes
C(7) C(9) C(10) C(11) -177.0(8) yes
C(8) O(2) Rh(1) C(37) 3(1) yes
C(8) O(2) Rh(1) C(38) -170.9(8) yes
C(8) O(2) Rh(1) C(41) -102.5(6) yes
C(8) O(2) Rh(1) C(42) -64.5(6) yes
C(8) C(9) C(10) C(11) 0(1) yes
C(8) C(13) C(12) C(11) -1(1) yes
C(8) C(13) C(14) C(16) 72.1(10) yes
C(9) C(8) C(13) C(12) 2(1) yes
C(9) C(8) C(13) C(14) -176.2(7) yes
C(9) C(10) C(11) C(12) 1(1) yes
C(10) C(9) C(8) C(13) -2(1) yes
C(10) C(11) C(12) C(13) 0(1) yes
C(11) C(12) C(13) C(14) 177.6(8) yes
C(12) C(13) C(14) C(16) -106.8(8) yes
C(13) C(14) C(16) C(15) -95.8(9) yes
C(13) C(14) C(16) C(17) 84.0(9) yes
C(14) C(16) C(15) C(20) -178.0(7) yes
C(14) C(16) C(17) C(18) 179.5(7) yes
C(15) C(16) C(17) C(18) 0(1) yes
C(15) C(20) C(19) C(18) 0(1) yes
C(15) C(20) C(21) C(23) 93.3(9) yes
C(16) C(15) C(20) C(19) -1(1) yes
C(16) C(15) C(20) C(21) 178.9(7) yes
C(16) C(17) C(18) C(19) 0(1) yes
C(17) C(16) C(15) C(20) 2(1) yes
C(17) C(18) C(19) C(20) 1(1) yes
C(18) C(19) C(20) C(21) 179.4(7) yes
C(19) C(20) C(21) C(23) -85.8(9) yes
C(20) C(21) C(23) C(22) -72.8(10) yes
C(20) C(21) C(23) C(24) 106.7(9) yes
C(21) C(23) C(22) C(27) 174.4(7) yes
C(21) C(23) C(24) C(25) -178.2(8) yes
C(22) C(23) C(24) C(25) 1(1) yes
C(22) C(27) C(26) C(25) -2(1) yes
C(23) C(22) C(27) C(26) 5(1) yes
C(23) C(22) C(27) C(28) -172.0(7) yes
C(23) C(24) C(25) C(26) 1(1) yes
C(24) C(23) C(22) C(27) -5(1) yes
C(24) C(25) C(26) C(27) -1(1) yes
C(25) C(26) C(27) C(28) 175.4(8) yes
C(28) C(2) Ir(1) C(29) 57.1(7) yes
C(28) C(2) Ir(1) C(30) 20.9(7) yes
C(28) C(2) Ir(1) C(33) -63.1(8) yes
C(28) C(2) Ir(1) C(34) -95(1) yes
C(29) Ir(1) C(30) C(31) 118.7(8) yes
C(29) Ir(1) C(33) C(32) -53.5(7) yes
C(29) Ir(1) C(33) C(34) 67.1(6) yes
C(29) Ir(1) C(34) C(33) -112.1(6) yes
C(29) Ir(1) C(34) C(35) 4.9(6) yes
C(29) C(30) Ir(1) C(33) -114.1(5) yes
C(29) C(30) Ir(1) C(34) -75.6(5) yes
C(29) C(30) C(31) C(32) 93(1) yes
C(29) C(36) C(35) C(34) -22(1) yes
C(30) Ir(1) C(29) C(36) -118.9(9) yes
C(30) Ir(1) C(33) C(32) -18.7(7) yes
C(30) Ir(1) C(33) C(34) 101.9(6) yes
C(30) Ir(1) C(34) C(33) -74.7(5) yes
C(30) Ir(1) C(34) C(35) 42.4(6) yes
C(30) C(29) Ir(1) C(33) 65.0(5) yes
C(30) C(29) Ir(1) C(34) 101.3(5) yes
C(30) C(29) C(36) C(35) -54(1) yes
C(30) C(31) C(32) C(33) -26(1) yes
C(31) C(30) Ir(1) C(33) 4.7(6) yes
C(31) C(30) Ir(1) C(34) 43.1(7) yes
C(31) C(30) C(29) C(36) -1(1) yes
C(31) C(32) C(33) C(34) -49(1) yes
C(32) C(33) Ir(1) C(34) -120.6(9) yes
C(32) C(33) C(34) C(35) -2(1) yes
C(33) Ir(1) C(29) C(36) -53.9(7) yes
C(33) Ir(1) C(34) C(35) 117.0(8) yes
C(33) C(34) C(35) C(36) 89(1) yes
C(34) Ir(1) C(29) C(36) -17.6(7) yes
C(37) Rh(1) C(38) C(39) -121(1) yes
C(37) Rh(1) C(41) C(40) 49.8(7) yes
C(37) Rh(1) C(41) C(42) -71.1(7) yes
C(37) Rh(1) C(42) C(41) 108.0(7) yes
C(37) Rh(1) C(42) C(43) -10.8(7) yes
C(37) C(38) Rh(1) C(41) 108.0(7) yes
C(37) C(38) Rh(1) C(42) 71.8(7) yes
C(37) C(38) C(39) C(40) -70(1) yes
C(37) C(44) C(43) C(42) 7(2) yes
C(38) Rh(1) C(37) C(44) 121(1) yes
C(38) Rh(1) C(41) C(40) 13.8(7) yes
C(38) Rh(1) C(41) C(42) -107.1(7) yes
C(38) Rh(1) C(42) C(41) 71.8(7) yes
C(38) Rh(1) C(42) C(43) -47.0(8) yes
C(38) C(37) Rh(1) C(41) -71.0(7) yes
C(38) C(37) Rh(1) C(42) -107.1(7) yes
C(38) C(37) C(44) C(43) 64(2) yes
C(38) C(39) C(40) C(41) 0(1) yes
C(39) C(38) Rh(1) C(41) -13(1) yes
C(39) C(38) Rh(1) C(42) -49(1) yes
C(39) C(38) C(37) C(44) 1(1) yes
C(39) C(40) C(41) C(42) 68(1) yes
C(40) C(41) Rh(1) C(42) 120.8(10) yes
C(40) C(41) C(42) C(43) 2(1) yes
C(41) Rh(1) C(37) C(44) 50(1) yes
C(41) Rh(1) C(42) C(43) -118.8(10) yes
C(41) C(42) C(43) C(44) -77(1) yes
C(42) Rh(1) C(37) C(44) 14(1) yes
C(45) Ir(2) C(46) C(47) -131.8(6) yes
C(45) Ir(2) C(46) C(72) 115.3(9) yes
C(45) Ir(2) C(47) C(46) 28.9(4) yes
C(45) Ir(2) C(47) C(48) -103.7(5) yes
C(45) Ir(2) C(48) C(47) 63.7(4) yes
C(45) Ir(2) C(48) C(49) -64.2(4) yes
C(45) Ir(2) C(49) C(48) 102.9(5) yes
C(45) Ir(2) C(49) C(50) -29.3(4) yes
C(45) Ir(2) C(50) C(49) 131.5(7) yes
C(45) Ir(2) C(50) C(51) -116.3(9) yes
C(45) Ir(2) C(73) C(74) 101.5(6) yes
C(45) Ir(2) C(73) C(80) -138.1(8) yes
C(45) Ir(2) C(74) C(73) -82.6(6) yes
C(45) Ir(2) C(74) C(75) 162.0(8) yes
C(45) Ir(2) C(77) C(76) -72(1) yes
C(45) Ir(2) C(77) C(78) 166(1) yes
C(45) Ir(2) C(78) C(77) -172.9(6) yes
C(45) Ir(2) C(78) C(79) 69(1) yes
C(45) O(5) Rh(2) C(81) -160.3(6) yes
C(45) O(5) Rh(2) C(82) 161.6(6) yes
C(45) O(5) Rh(2) C(85) 94.6(9) yes
C(45) O(5) Rh(2) C(86) -108.6(10) yes
C(45) C(46) Ir(2) C(47) 131.8(6) yes
C(45) C(46) Ir(2) C(48) 103.1(5) yes
C(45) C(46) Ir(2) C(49) 65.3(4) yes
C(45) C(46) Ir(2) C(50) 29.8(4) yes
C(45) C(46) Ir(2) C(73) -81.9(5) yes
C(45) C(46) Ir(2) C(74) -51.2(6) yes
C(45) C(46) Ir(2) C(77) 159.1(7) yes
C(45) C(46) Ir(2) C(78) -167.0(5) yes
C(45) C(46) C(47) C(48) -1(1) yes
C(45) C(46) C(72) C(71) -111.3(7) yes
C(45) C(50) Ir(2) C(46) -29.6(4) yes
C(45) C(50) Ir(2) C(47) -65.1(4) yes
C(45) C(50) Ir(2) C(48) -102.0(5) yes
C(45) C(50) Ir(2) C(49) -131.5(7) yes
C(45) C(50) Ir(2) C(73) 59.5(6) yes
C(45) C(50) Ir(2) C(74) 95.4(6) yes
C(45) C(50) Ir(2) C(77) 178.9(5) yes
C(45) C(50) Ir(2) C(78) -140(1) yes
C(45) C(50) C(49) C(48) 1(1) yes
C(45) C(50) C(51) C(53) 106.5(8) yes
C(46) Ir(2) C(45) C(50) 130.4(6) yes
C(46) Ir(2) C(47) C(48) -132.6(7) yes
C(46) Ir(2) C(48) C(47) 28.0(4) yes
C(46) Ir(2) C(48) C(49) -99.9(5) yes
C(46) Ir(2) C(49) C(48) 66.8(4) yes
C(46) Ir(2) C(49) C(50) -65.4(4) yes
C(46) Ir(2) C(50) C(49) 102.0(5) yes
C(46) Ir(2) C(50) C(51) -145.9(7) yes
C(46) Ir(2) C(73) C(74) 136.8(6) yes
C(46) Ir(2) C(73) C(80) -102.8(8) yes
C(46) Ir(2) C(74) C(73) -55.2(7) yes
C(46) Ir(2) C(74) C(75) -170.6(7) yes
C(46) Ir(2) C(77) C(76) 171.1(7) yes
C(46) Ir(2) C(77) C(78) 50.4(10) yes
C(46) Ir(2) C(78) C(77) -155.4(5) yes
C(46) Ir(2) C(78) C(79) 87.4(8) yes
C(46) C(45) Ir(2) C(47) -28.6(4) yes
C(46) C(45) Ir(2) C(48) -64.7(4) yes
C(46) C(45) Ir(2) C(49) -101.8(5) yes
C(46) C(45) Ir(2) C(50) -130.4(6) yes
C(46) C(45) Ir(2) C(73) 101.9(5) yes
C(46) C(45) Ir(2) C(74) 139.5(5) yes
C(46) C(45) Ir(2) C(77) -134(1) yes
C(46) C(45) Ir(2) C(78) 26.5(9) yes
C(46) C(45) C(50) C(49) 2(1) yes
C(46) C(45) C(50) C(51) -175.5(6) yes
C(46) C(47) Ir(2) C(48) 132.6(7) yes
C(46) C(47) Ir(2) C(49) 100.9(5) yes
C(46) C(47) Ir(2) C(50) 65.3(4) yes
C(46) C(47) Ir(2) C(73) -43.4(6) yes
C(46) C(47) Ir(2) C(74) -7(1) yes
C(46) C(47) Ir(2) C(77) -165.8(5) yes
C(46) C(47) Ir(2) C(78) -129.9(5) yes
C(46) C(47) C(48) C(49) 5(1) yes
C(46) C(72) C(71) C(66) 69.0(9) yes
C(46) C(72) C(71) C(70) -110.3(8) yes
C(47) Ir(2) C(45) C(50) 101.8(5) yes
C(47) Ir(2) C(46) C(72) -112.9(9) yes
C(47) Ir(2) C(48) C(49) -127.9(6) yes
C(47) Ir(2) C(49) C(48) 31.0(4) yes
C(47) Ir(2) C(49) C(50) -101.1(5) yes
C(47) Ir(2) C(50) C(49) 66.4(5) yes
C(47) Ir(2) C(50) C(51) 178.6(7) yes
C(47) Ir(2) C(73) C(74) 160.4(5) yes
C(47) Ir(2) C(73) C(80) -79.1(9) yes
C(47) Ir(2) C(74) C(73) -50(1) yes
C(47) Ir(2) C(74) C(75) -165.7(8) yes
C(47) Ir(2) C(77) C(76) -171.3(8) yes
C(47) Ir(2) C(77) C(78) 68.0(6) yes
C(47) Ir(2) C(78) C(77) -124.5(6) yes
C(47) Ir(2) C(78) C(79) 118.2(8) yes
C(47) C(46) Ir(2) C(48) -28.8(4) yes
C(47) C(46) Ir(2) C(49) -66.5(4) yes
C(47) C(46) Ir(2) C(50) -102.0(5) yes
C(47) C(46) Ir(2) C(73) 146.3(5) yes
C(47) C(46) Ir(2) C(74) 177.0(5) yes
C(47) C(46) Ir(2) C(77) 27.3(9) yes
C(47) C(46) Ir(2) C(78) 61.1(6) yes
C(47) C(46) C(45) C(50) -2.5(10) yes
C(47) C(46) C(72) C(71) 69.3(9) yes
C(47) C(48) Ir(2) C(49) 127.9(6) yes
C(47) C(48) Ir(2) C(50) 99.8(5) yes
C(47) C(48) Ir(2) C(73) 10(1) yes
C(47) C(48) Ir(2) C(74) 146.5(9) yes
C(47) C(48) Ir(2) C(77) -129.0(5) yes
C(47) C(48) Ir(2) C(78) -90.0(5) yes
C(47) C(48) C(49) C(50) -5(1) yes
C(48) Ir(2) C(45) C(50) 65.7(5) yes
C(48) Ir(2) C(46) C(72) -141.6(8) yes
C(48) Ir(2) C(49) C(50) -132.1(6) yes
C(48) Ir(2) C(50) C(49) 29.5(4) yes
C(48) Ir(2) C(50) C(51) 141.7(7) yes
C(48) Ir(2) C(73) C(74) 152(1) yes
C(48) Ir(2) C(73) C(80) -87(1) yes
C(48) Ir(2) C(74) C(73) -160.7(7) yes
C(48) Ir(2) C(74) C(75) 83(1) yes
C(48) Ir(2) C(77) C(76) -139.7(9) yes
C(48) Ir(2) C(77) C(78) 99.6(6) yes
C(48) Ir(2) C(78) C(77) -87.7(6) yes
C(48) Ir(2) C(78) C(79) 155.1(8) yes
C(48) C(47) Ir(2) C(49) -31.7(4) yes
C(48) C(47) Ir(2) C(50) -67.3(5) yes
C(48) C(47) Ir(2) C(73) -176.1(5) yes
C(48) C(47) Ir(2) C(74) -139.7(9) yes
C(48) C(47) Ir(2) C(77) 61.6(6) yes
C(48) C(47) Ir(2) C(78) 97.5(5) yes
C(48) C(47) C(46) C(72) 178.1(7) yes
C(48) C(49) Ir(2) C(50) 132.1(6) yes
C(48) C(49) Ir(2) C(73) 151.1(7) yes
C(48) C(49) Ir(2) C(74) -171.3(5) yes
C(48) C(49) Ir(2) C(77) -84.5(5) yes
C(48) C(49) Ir(2) C(78) -50.9(6) yes
C(48) C(49) C(50) C(51) 179.5(7) yes
C(49) Ir(2) C(45) C(50) 28.6(4) yes
C(49) Ir(2) C(46) C(72) -179.4(7) yes
C(49) Ir(2) C(50) C(51) 112.2(8) yes
C(49) Ir(2) C(73) C(74) 59.3(9) yes
C(49) Ir(2) C(73) C(80) 179.8(6) yes
C(49) Ir(2) C(74) C(73) -147.8(5) yes
C(49) Ir(2) C(74) C(75) 96.8(8) yes
C(49) Ir(2) C(77) C(76) -102.4(9) yes
C(49) Ir(2) C(77) C(78) 136.9(6) yes
C(49) Ir(2) C(78) C(77) -59.1(7) yes
C(49) Ir(2) C(78) C(79) -176.4(7) yes
C(49) C(48) Ir(2) C(50) -28.0(4) yes
C(49) C(48) Ir(2) C(73) -116(1) yes
C(49) C(48) Ir(2) C(74) 18(1) yes
C(49) C(48) Ir(2) C(77) 103.2(5) yes
C(49) C(48) Ir(2) C(78) 142.2(5) yes
C(49) C(50) Ir(2) C(73) -169.0(5) yes
C(49) C(50) Ir(2) C(74) -133.1(6) yes
C(49) C(50) Ir(2) C(77) -49.6(7) yes
C(49) C(50) Ir(2) C(78) -8(1) yes
C(49) C(50) C(51) C(53) -71.4(8) yes
C(50) Ir(2) C(46) C(72) 145.1(8) yes
C(50) Ir(2) C(73) C(74) 71.1(6) yes
C(50) Ir(2) C(73) C(80) -168.5(8) yes
C(50) Ir(2) C(74) C(73) -118.9(6) yes
C(50) Ir(2) C(74) C(75) 125.7(8) yes
C(50) Ir(2) C(77) C(76) -75.5(9) yes
C(50) Ir(2) C(77) C(78) 163.8(5) yes
C(50) Ir(2) C(78) C(77) -52(1) yes
C(50) Ir(2) C(78) C(79) -169.7(10) yes
C(50) C(45) Ir(2) C(73) -127.7(6) yes
C(50) C(45) Ir(2) C(74) -90.1(5) yes
C(50) C(45) Ir(2) C(77) -3(1) yes
C(50) C(45) Ir(2) C(78) 156.9(7) yes
C(50) C(45) C(46) C(72) 178.0(6) yes
C(50) C(49) Ir(2) C(73) 19.0(9) yes
C(50) C(49) Ir(2) C(74) 56.5(6) yes
C(50) C(49) Ir(2) C(77) 143.4(5) yes
C(50) C(49) Ir(2) C(78) 176.9(5) yes
C(50) C(51) C(53) C(52) -66.0(9) yes
C(50) C(51) C(53) C(54) 110.1(8) yes
C(51) C(50) Ir(2) C(73) -56.8(8) yes
C(51) C(50) Ir(2) C(74) -20.9(8) yes
C(51) C(50) Ir(2) C(77) 62.6(8) yes
C(51) C(50) Ir(2) C(78) 103(1) yes
C(51) C(53) C(52) C(57) 172.7(7) yes
C(51) C(53) C(54) C(55) -175.2(8) yes
C(52) O(6) Rh(2) C(81) -179.4(6) yes
C(52) O(6) Rh(2) C(82) -10(2) yes
C(52) O(6) Rh(2) C(85) -66.6(6) yes
C(52) O(6) Rh(2) C(86) -105.2(6) yes
C(52) C(53) C(54) C(55) 0(1) yes
C(52) C(57) C(56) C(55) 0(1) yes
C(52) C(57) C(58) C(60) 71.2(9) yes
C(53) C(52) C(57) C(56) 2(1) yes
C(53) C(52) C(57) C(58) -174.8(7) yes
C(53) C(54) C(55) C(56) 2(1) yes
C(54) C(53) C(52) C(57) -3(1) yes
C(54) C(55) C(56) C(57) -2(1) yes
C(55) C(56) C(57) C(58) 177.9(8) yes
C(56) C(57) C(58) C(60) -106.4(9) yes
C(57) C(58) C(60) C(59) -98.5(8) yes
C(57) C(58) C(60) C(61) 84.3(9) yes
C(58) C(60) C(59) C(64) -177.2(7) yes
C(58) C(60) C(61) C(62) 178.2(7) yes
C(59) C(60) C(61) C(62) 0(1) yes
C(59) C(64) C(63) C(62) -1(1) yes
C(59) C(64) C(65) C(67) 96.7(9) yes
C(60) C(59) C(64) C(63) 0(1) yes
C(60) C(59) C(64) C(65) 179.9(7) yes
C(60) C(61) C(62) C(63) -2(1) yes
C(61) C(60) C(59) C(64) 0(1) yes
C(61) C(62) C(63) C(64) 2(1) yes
C(62) C(63) C(64) C(65) 178.8(7) yes
C(63) C(64) C(65) C(67) -83.6(9) yes
C(64) C(65) C(67) C(66) -71.8(10) yes
C(64) C(65) C(67) C(68) 107.1(9) yes
C(65) C(67) C(66) C(71) 174.2(7) yes
C(65) C(67) C(68) C(69) -177.3(8) yes
C(66) C(67) C(68) C(69) 1(1) yes
C(66) C(71) C(70) C(69) -4(1) yes
C(67) C(66) C(71) C(70) 6(1) yes
C(67) C(66) C(71) C(72) -173.2(7) yes
C(67) C(68) C(69) C(70) 0(1) yes
C(68) C(67) C(66) C(71) -4(1) yes
C(68) C(69) C(70) C(71) 1(1) yes
C(69) C(70) C(71) C(72) 175.0(8) yes
C(72) C(46) Ir(2) C(73) 33.4(8) yes
C(72) C(46) Ir(2) C(74) 64.1(8) yes
C(72) C(46) Ir(2) C(77) -85.6(10) yes
C(72) C(46) Ir(2) C(78) -51.7(8) yes
C(73) Ir(2) C(74) C(75) -115.4(10) yes
C(73) Ir(2) C(77) C(76) 51.2(10) yes
C(73) Ir(2) C(77) C(78) -69.5(7) yes
C(73) Ir(2) C(78) C(77) 109.1(7) yes
C(73) Ir(2) C(78) C(79) -8.1(9) yes
C(73) C(74) Ir(2) C(77) 110.9(7) yes
C(73) C(74) Ir(2) C(78) 73.8(7) yes
C(73) C(74) C(75) C(76) -89(1) yes
C(73) C(80) C(79) C(78) 16(1) yes
C(74) Ir(2) C(73) C(80) 120(1) yes
C(74) Ir(2) C(77) C(76) 16.0(9) yes
C(74) Ir(2) C(77) C(78) -104.7(6) yes
C(74) Ir(2) C(78) C(77) 72.4(7) yes
C(74) Ir(2) C(78) C(79) -44.8(9) yes
C(74) C(73) Ir(2) C(77) -67.4(7) yes
C(74) C(73) Ir(2) C(78) -103.7(7) yes
C(74) C(73) C(80) C(79) 59(1) yes
C(74) C(75) C(76) C(77) 21(1) yes
C(75) C(74) Ir(2) C(77) -4.5(8) yes
C(75) C(74) Ir(2) C(78) -41.6(9) yes
C(75) C(74) C(73) C(80) 2(1) yes
C(75) C(76) C(77) C(78) 56(1) yes
C(76) C(77) Ir(2) C(78) 120(1) yes
C(76) C(77) C(78) C(79) 0(1) yes
C(77) Ir(2) C(73) C(80) 53.0(9) yes
C(77) Ir(2) C(78) C(79) -117(1) yes
C(77) C(78) C(79) C(80) -83(1) yes
C(78) Ir(2) C(73) C(80) 16.8(9) yes
C(81) Rh(2) C(82) C(83) 119.1(8) yes
C(81) Rh(2) C(85) C(84) -55.5(7) yes
C(81) Rh(2) C(85) C(86) 65.8(6) yes
C(81) Rh(2) C(86) C(85) -114.5(6) yes
C(81) Rh(2) C(86) C(87) 6.0(6) yes
C(81) C(82) Rh(2) C(85) -114.2(5) yes
C(81) C(82) Rh(2) C(86) -76.3(5) yes
C(81) C(82) C(83) C(84) 93(1) yes
C(81) C(88) C(87) C(86) -30(1) yes
C(82) Rh(2) C(81) C(88) -123.5(8) yes
C(82) Rh(2) C(85) C(84) -20.7(6) yes
C(82) Rh(2) C(85) C(86) 100.6(5) yes
C(82) Rh(2) C(86) C(85) -77.2(5) yes
C(82) Rh(2) C(86) C(87) 43.3(7) yes
C(82) C(81) Rh(2) C(85) 66.2(5) yes
C(82) C(81) Rh(2) C(86) 101.4(5) yes
C(82) C(81) C(88) C(87) -46(1) yes
C(82) C(83) C(84) C(85) -30(1) yes
C(83) C(82) Rh(2) C(85) 4.9(6) yes
C(83) C(82) Rh(2) C(86) 42.9(6) yes
C(83) C(82) C(81) C(88) -3(1) yes
C(83) C(84) C(85) C(86) -45(1) yes
C(84) C(85) Rh(2) C(86) -121.3(8) yes
C(84) C(85) C(86) C(87) -3(1) yes
C(85) Rh(2) C(81) C(88) -57.3(7) yes
C(85) Rh(2) C(86) C(87) 120.5(9) yes
C(85) C(86) C(87) C(88) 92(1) yes
C(86) Rh(2) C(81) C(88) -22.1(6) yes
C(86) Rh(2) C(81) C(88) -22.1(6) yes