#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100866.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_4100866
loop_
_publ_author_name
'Arthur J. Esswein'
'Adam S. Veige'
'Daniel G.Nocera'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C46.25 H52 Cl2 F36 Ir2 O12 P6'
_chemical_formula_weight         2125.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.330(2)
_cell_angle_beta                 102.312(2)
_cell_angle_gamma                90.810(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2242(12)
_cell_length_b                   21.880(2)
_cell_length_c                   27.148(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7090.9(12)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100866
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.944896(19) 0.263019(11) 0.138573(9) 0.02070(7) Uani 1 1 d . . .
Ir2 Ir 0.736353(19) 0.215980(11) 0.186511(9) 0.02068(7) Uani 1 1 d . C .
Ir3 Ir 0.758752(18) 0.298056(10) 0.619928(8) 0.01663(6) Uani 1 1 d . . .
Ir4 Ir 0.963291(18) 0.260728(10) 0.605872(9) 0.01797(6) Uani 1 1 d . . .
Cl1 Cl 0.90814(15) 0.36752(8) 0.11656(7) 0.0346(4) Uani 1 1 d . . .
Cl2 Cl 0.80499(16) 0.20812(8) 0.27566(6) 0.0353(4) Uani 1 1 d . . .
Cl3 Cl 0.93535(12) 0.33955(6) 0.67229(5) 0.0202(3) Uani 1 1 d . . .
Cl4 Cl 1.17068(12) 0.25940(7) 0.62072(7) 0.0289(4) Uani 1 1 d . . .
P1 P 0.99399(13) 0.30454(7) 0.21662(6) 0.0210(3) Uani 1 1 d . . .
P2 P 1.01525(13) 0.17493(7) 0.16011(6) 0.0217(3) Uani 1 1 d . . .
P3 P 0.83681(14) 0.24111(8) 0.06157(6) 0.0243(4) Uani 1 1 d . . .
P4 P 0.73926(13) 0.31645(7) 0.20642(6) 0.0220(3) Uani 1 1 d . . .
P6 P 0.63835(13) 0.22525(8) 0.11061(6) 0.0226(3) Uani 1 1 d . . .
P7 P 0.75155(13) 0.22772(7) 0.67981(6) 0.0211(3) Uani 1 1 d . . .
P8 P 0.65810(12) 0.24437(7) 0.55803(6) 0.0177(3) Uani 1 1 d . . .
P9 P 0.76064(12) 0.38432(7) 0.57255(6) 0.0172(3) Uani 1 1 d . . .
P10 P 0.97087(13) 0.18708(7) 0.66611(7) 0.0234(4) Uani 1 1 d . . .
P11 P 0.87807(13) 0.20177(7) 0.54446(6) 0.0199(3) Uani 1 1 d . . .
P12 P 0.97105(12) 0.34130(7) 0.55269(6) 0.0165(3) Uani 1 1 d . . .
O1 O 1.0847(3) 0.3603(2) 0.22822(17) 0.0271(10) Uani 1 1 d . E .
O2 O 1.0413(4) 0.25761(19) 0.26044(16) 0.0260(10) Uani 1 1 d . . .
O3 O 1.1443(4) 0.18488(19) 0.18918(16) 0.0254(10) Uani 1 1 d . . .
O4 O 1.0235(4) 0.1215(2) 0.11879(16) 0.0268(10) Uani 1 1 d . . .
O5 O 0.8537(4) 0.2789(2) 0.01338(17) 0.0350(11) Uani 1 1 d . . .
O6 O 0.8245(4) 0.1717(2) 0.04063(16) 0.0297(10) Uani 1 1 d . G .
O7 O 0.6891(4) 0.36018(19) 0.16086(17) 0.0289(10) Uani 1 1 d . . .
O8 O 0.6808(4) 0.3407(2) 0.25074(18) 0.0326(11) Uani 1 1 d . . .
O9 O 0.7761(4) 0.0827(2) 0.12985(17) 0.0295(10) Uani 1 1 d . C .
O10 O 0.7833(4) 0.0697(2) 0.22265(19) 0.0337(11) Uani 1 1 d . C .
O11 O 0.5264(3) 0.2621(2) 0.11344(17) 0.0289(10) Uani 1 1 d . . .
O12 O 0.5898(3) 0.1665(2) 0.07498(16) 0.0280(10) Uani 1 1 d . . .
O13 O 0.6291(4) 0.2027(2) 0.68205(17) 0.0277(10) Uani 1 1 d . . .
O14 O 0.8039(4) 0.25055(19) 0.73675(16) 0.0255(10) Uani 1 1 d . . .
O15 O 0.5470(3) 0.26837(18) 0.52181(15) 0.0202(9) Uani 1 1 d . . .
O16 O 0.6185(3) 0.17922(19) 0.57560(16) 0.0242(9) Uani 1 1 d . . .
O17 O 0.7303(3) 0.44678(18) 0.60124(16) 0.0233(9) Uani 1 1 d . . .
O18 O 0.6509(3) 0.38616(19) 0.52685(15) 0.0215(9) Uani 1 1 d . . .
O19 O 1.0221(4) 0.12132(19) 0.65742(18) 0.0297(11) Uani 1 1 d . . .
O20 O 1.0320(4) 0.2053(2) 0.72291(17) 0.0297(10) Uani 1 1 d . . .
O21 O 0.8546(3) 0.13433(18) 0.56399(16) 0.0236(9) Uani 1 1 d . . .
O22 O 0.9279(3) 0.18635(19) 0.49562(16) 0.0248(10) Uani 1 1 d . . .
O23 O 0.9690(3) 0.31441(18) 0.49619(16) 0.0223(9) Uani 1 1 d . . .
O24 O 1.0928(3) 0.37443(18) 0.55919(16) 0.0222(9) Uani 1 1 d . . .
C1 C 0.8796(5) 0.3455(3) 0.2351(3) 0.0250(14) Uani 1 1 d . . .
H1A H 0.8851 0.3889 0.2263 0.030 Uiso 1 1 calc R . .
H1B H 0.8896 0.3441 0.2723 0.030 Uiso 1 1 calc R . .
C2 C 0.69434(12) 0.26594(6) 0.06310(5) 0.0260(14) Uani 1 1 d . . .
H2C H 0.6957 0.3104 0.0707 0.031 Uiso 1 1 calc R . .
H2D H 0.6448 0.2583 0.0295 0.031 Uiso 1 1 calc R . .
C23 C 0.83008(12) 0.02603(6) 0.12361(5) 0.0428(19) Uani 1 1 d RD . .
H23A H 0.8582 0.0076 0.1568 0.051 Uiso 1 1 calc R A 1
H23B H 0.8942 0.0330 0.1073 0.051 Uiso 1 1 calc R B 1
C24A C 0.74454(12) -0.01544(6) 0.09115(5) 0.029(3) Uiso 0.612(10) 1 d PRD C 1
F26A F 0.71998(12) 0.00928(6) 0.04438(5) 0.086(4) Uiso 0.612(10) 1 d PRD C 1
F27A F 0.79244(12) -0.06958(6) 0.08498(5) 0.032(2) Uiso 0.612(10) 1 d PRD C 1
F28A F 0.64613(12) -0.02144(6) 0.09856(5) 0.060(3) Uiso 0.612(10) 1 d PR C 1
C24B C 0.77309(12) -0.03128(6) 0.10709(5) 0.097(10) Uiso 0.388(10) 1 d PRD C 2
F26B F 0.66233(12) -0.00968(6) 0.06731(5) 0.059(4) Uiso 0.388(10) 1 d PRD C 2
F28B F 0.71882(12) -0.04391(6) 0.14453(5) 0.081(5) Uiso 0.388(10) 1 d PR C 2
F27B F 0.79052(12) -0.07414(6) 0.08021(5) 0.156(13) Uiso 0.388(10) 1 d PRD C 2
P5 P 0.80288(12) 0.12053(6) 0.18260(5) 0.0238(4) Uani 1 1 d R . .
C3 C 0.95749(12) 0.12536(6) 0.20169(5) 0.0241(14) Uani 1 1 d R C .
H3A H 0.9795 0.1415 0.2368 0.029 Uiso 1 1 d R . .
H3B H 0.9885 0.0839 0.2004 0.029 Uiso 1 1 d R . .
C4 C 0.8374(5) 0.1615(3) 0.6784(3) 0.0266(14) Uani 1 1 d . . .
H4A H 0.8000 0.1321 0.6516 0.032 Uiso 1 1 calc R . .
H4B H 0.8492 0.1408 0.7111 0.032 Uiso 1 1 calc R . .
C5 C 0.7399(5) 0.2255(3) 0.5111(2) 0.0215(13) Uani 1 1 d . . .
H5A H 0.7472 0.2617 0.4907 0.026 Uiso 1 1 calc R . .
H5B H 0.7024 0.1921 0.4883 0.026 Uiso 1 1 calc R . .
C6 C 0.8803(5) 0.3993(3) 0.5521(2) 0.0177(12) Uani 1 1 d . . .
H6A H 0.8589 0.4137 0.5171 0.021 Uiso 1 1 calc R . .
H6B H 0.9207 0.4336 0.5731 0.021 Uiso 1 1 calc R . .
C7 C 1.1851(6) 0.3552(3) 0.2092(3) 0.0386(18) Uani 1 1 d . . .
H7A H 1.1675 0.3386 0.1741 0.046 Uiso 1 1 calc R D 1
H7B H 1.2378 0.3274 0.2302 0.046 Uiso 1 1 calc R D 1
C8 C 1.2353(6) 0.4172(4) 0.2111(3) 0.044(2) Uani 1 1 d . E 1
C9 C 1.0617(6) 0.2736(3) 0.3132(2) 0.0329(16) Uani 1 1 d . . .
H9A H 0.9948 0.2637 0.3268 0.039 Uiso 1 1 calc R . .
H9B H 1.0785 0.3180 0.3185 0.039 Uiso 1 1 calc R . .
C10 C 1.1583(7) 0.2381(4) 0.3390(3) 0.0438(19) Uani 1 1 d . . .
C11 C 1.0748(6) 0.1317(3) 0.0773(3) 0.0321(16) Uani 1 1 d . . .
H11A H 1.1393 0.1606 0.0871 0.039 Uiso 1 1 calc R . .
H11B H 1.0206 0.1486 0.0487 0.039 Uiso 1 1 calc R . .
C12 C 1.1131(7) 0.0692(4) 0.0632(3) 0.050(2) Uani 1 1 d . . .
C13 C 1.2113(6) 0.1381(3) 0.2149(3) 0.0341(16) Uani 1 1 d . . .
H13A H 1.1941 0.0986 0.1962 0.041 Uiso 1 1 calc R . .
H13B H 1.1964 0.1337 0.2491 0.041 Uiso 1 1 calc R . .
C14 C 1.3310(6) 0.1565(4) 0.2183(3) 0.044(2) Uani 1 1 d . . .
C15 C 0.9568(7) 0.3124(4) 0.0117(3) 0.047(2) Uani 1 1 d . . .
H15A H 1.0121 0.3083 0.0438 0.056 Uiso 1 1 calc R . .
H15B H 0.9413 0.3563 0.0064 0.056 Uiso 1 1 calc R . .
C16 C 1.0015(7) 0.2862(5) -0.0307(3) 0.060(3) Uani 1 1 d . . .
C17 C 0.7420(6) 0.1519(4) -0.0029(3) 0.048(2) Uani 1 1 d D . .
H17A H 0.7206 0.1867 -0.0253 0.058 Uiso 1 1 calc R F 1
H17B H 0.6741 0.1366 0.0077 0.058 Uiso 1 1 calc R F 1
C19 C 0.6943(6) 0.4251(3) 0.1648(3) 0.0329(16) Uani 1 1 d . . .
H19A H 0.7677 0.4406 0.1601 0.040 Uiso 1 1 calc R . .
H19B H 0.6837 0.4393 0.1983 0.040 Uiso 1 1 calc R . .
C20 C 0.6021(6) 0.4472(3) 0.1241(3) 0.0426(19) Uani 1 1 d . . .
C21 C 0.5705(5) 0.3195(4) 0.2524(3) 0.0340(16) Uani 1 1 d . . .
H21A H 0.5708 0.2754 0.2598 0.041 Uiso 1 1 calc R . .
H21B H 0.5185 0.3258 0.2197 0.041 Uiso 1 1 calc R . .
C22 C 0.5364(7) 0.3549(5) 0.2922(4) 0.062(3) Uani 1 1 d . . .
C25 C 0.6975(6) 0.0717(3) 0.2499(3) 0.0401(18) Uani 1 1 d . . .
H25A H 0.6505 0.1077 0.2402 0.048 Uiso 1 1 calc R C .
H25B H 0.7305 0.0754 0.2865 0.048 Uiso 1 1 calc R . .
C26 C 0.6281(7) 0.0150(3) 0.2389(3) 0.0430(19) Uani 1 1 d . C .
C27 C 0.4498(6) 0.2832(3) 0.0696(3) 0.0363(17) Uani 1 1 d . . .
H27A H 0.4461 0.2541 0.0408 0.044 Uiso 1 1 calc R . .
H27B H 0.4745 0.3237 0.0600 0.044 Uiso 1 1 calc R . .
C28 C 0.3374(6) 0.2875(4) 0.0831(3) 0.045(2) Uani 1 1 d . . .
C29 C 0.5245(6) 0.1200(3) 0.0917(3) 0.0330(16) Uani 1 1 d . . .
H29A H 0.4782 0.1380 0.1140 0.040 Uiso 1 1 calc R . .
H29B H 0.5738 0.0892 0.1108 0.040 Uiso 1 1 calc R . .
C30 C 0.4512(7) 0.0910(4) 0.0455(4) 0.051(2) Uani 1 1 d . . .
C31 C 0.6167(6) 0.1557(3) 0.7171(3) 0.0331(16) Uani 1 1 d . . .
H31A H 0.6863 0.1530 0.7433 0.040 Uiso 1 1 calc R . .
H31B H 0.6022 0.1155 0.6991 0.040 Uiso 1 1 calc R . .
C32 C 0.5206(6) 0.1713(4) 0.7411(3) 0.044(2) Uani 1 1 d . . .
C33 C 0.7706(6) 0.3077(3) 0.7564(2) 0.0306(15) Uani 1 1 d . . .
H33A H 0.6880 0.3098 0.7505 0.037 Uiso 1 1 calc R . .
H33B H 0.7992 0.3428 0.7402 0.037 Uiso 1 1 calc R . .
C34 C 0.8210(6) 0.3082(4) 0.8113(3) 0.0407(19) Uani 1 1 d . . .
C35 C 0.4613(5) 0.2989(3) 0.5424(3) 0.0243(14) Uani 1 1 d . . .
H35A H 0.4785 0.3432 0.5473 0.029 Uiso 1 1 calc R . .
H35B H 0.4563 0.2816 0.5753 0.029 Uiso 1 1 calc R . .
C36 C 0.3536(5) 0.2878(3) 0.5045(3) 0.0285(15) Uani 1 1 d . . .
C37 C 0.5341(5) 0.1412(3) 0.5435(2) 0.0270(14) Uani 1 1 d . . .
H37A H 0.5691 0.1059 0.5299 0.032 Uiso 1 1 calc R . .
H37B H 0.4937 0.1649 0.5148 0.032 Uiso 1 1 calc R . .
C38 C 0.4545(6) 0.1195(3) 0.5749(3) 0.0365(17) Uani 1 1 d . . .
C39 C 0.8107(6) 0.4787(3) 0.6380(2) 0.0249(14) Uani 1 1 d . . .
H39A H 0.8857 0.4615 0.6393 0.030 Uiso 1 1 calc R . .
H39B H 0.7923 0.4747 0.6716 0.030 Uiso 1 1 calc R . .
C40 C 0.8110(6) 0.5436(3) 0.6248(3) 0.0345(17) Uani 1 1 d . . .
C41 C 0.6459(5) 0.4339(3) 0.4918(3) 0.0270(15) Uani 1 1 d . . .
H41A H 0.7084 0.4308 0.4740 0.032 Uiso 1 1 calc R . .
H41B H 0.6512 0.4743 0.5094 0.032 Uiso 1 1 calc R . .
C42 C 0.5355(5) 0.4265(3) 0.4551(3) 0.0309(16) Uani 1 1 d . . .
C43 C 1.1401(6) 0.1148(3) 0.6589(3) 0.0387(18) Uani 1 1 d . . .
H43A H 1.1821 0.1127 0.6942 0.046 Uiso 1 1 calc R . .
H43B H 1.1689 0.1503 0.6433 0.046 Uiso 1 1 calc R . .
C44 C 1.1546(6) 0.0585(4) 0.6310(3) 0.0435(19) Uani 1 1 d . . .
C45 C 1.1194(6) 0.2502(3) 0.7401(3) 0.0321(16) Uani 1 1 d . . .
H45A H 1.0875 0.2888 0.7499 0.038 Uiso 1 1 calc R . .
H45B H 1.1598 0.2588 0.7129 0.038 Uiso 1 1 calc R . .
C46 C 1.1972(6) 0.2244(4) 0.7844(3) 0.0367(17) Uani 1 1 d . . .
C47 C 0.8171(6) 0.0845(3) 0.5298(3) 0.0304(15) Uani 1 1 d . . .
H47A H 0.8764 0.0728 0.5118 0.036 Uiso 1 1 calc R . .
H47B H 0.7499 0.0959 0.5046 0.036 Uiso 1 1 calc R . .
C48 C 0.7897(6) 0.0324(3) 0.5602(3) 0.0328(16) Uani 1 1 d . . .
C49 C 1.0461(5) 0.1831(3) 0.4976(3) 0.0297(15) Uani 1 1 d . . .
H49A H 1.0861 0.1709 0.5315 0.036 Uiso 1 1 calc R . .
H49B H 1.0761 0.2235 0.4905 0.036 Uiso 1 1 calc R . .
C50 C 1.0618(7) 0.1371(4) 0.4590(4) 0.049(2) Uani 1 1 d . . .
C51 C 0.9807(6) 0.3542(3) 0.4570(2) 0.0267(14) Uani 1 1 d . . .
H51A H 1.0558 0.3501 0.4492 0.032 Uiso 1 1 calc R . .
H51B H 0.9722 0.3972 0.4676 0.032 Uiso 1 1 calc R . .
C52 C 0.8931(6) 0.3376(3) 0.4118(3) 0.0332(16) Uani 1 1 d . . .
C53 C 1.1392(5) 0.4119(3) 0.6020(2) 0.0234(14) Uani 1 1 d . . .
H53A H 1.1977 0.3897 0.6254 0.028 Uiso 1 1 calc R . .
H53B H 1.0803 0.4238 0.6201 0.028 Uiso 1 1 calc R . .
C54 C 1.1882(6) 0.4666(3) 0.5832(3) 0.0344(17) Uani 1 1 d . . .
C18A C 0.7885(12) 0.1026(7) -0.0302(5) 0.030(4) Uiso 0.491(12) 1 d PD G 1
C18B C 0.7895(12) 0.1248(7) -0.0426(6) 0.036(4) Uiso 0.509(12) 1 d PD G 2
C50Q C 0.864(3) 0.5129(19) 0.9851(12) 0.61(2) Uiso 1 1 d . . 2
H50Q H 0.7859 0.5203 0.9772 0.731 Uiso 1 1 calc R . 2
C1S C 0.8419(8) 0.6108(5) 0.1384(4) 0.063(3) Uani 1 1 d . . .
H1S1 H 0.8837 0.5916 0.1153 0.094 Uiso 1 1 calc R . .
H1S2 H 0.8682 0.6533 0.1458 0.094 Uiso 1 1 calc R . .
H1S3 H 0.7619 0.6102 0.1226 0.094 Uiso 1 1 calc R . .
C2S C 0.8600(7) 0.5762(4) 0.1866(3) 0.0436(19) Uani 1 1 d . . .
C3S C 0.7831(7) 0.5803(4) 0.2177(3) 0.047(2) Uani 1 1 d . . .
H3S H 0.7208 0.6063 0.2088 0.056 Uiso 1 1 calc R . .
C4S C 0.7961(7) 0.5468(3) 0.2617(3) 0.0423(19) Uani 1 1 d . . .
H4S H 0.7427 0.5499 0.2824 0.051 Uiso 1 1 calc R . .
C5S C 0.8864(6) 0.5094(3) 0.2749(3) 0.0382(18) Uani 1 1 d . . .
H5S H 0.8952 0.4857 0.3043 0.046 Uiso 1 1 calc R . .
C6S C 0.9649(6) 0.5067(3) 0.2446(3) 0.0409(18) Uani 1 1 d . . .
H6S H 1.0289 0.4821 0.2542 0.049 Uiso 1 1 calc R . .
C7S C 0.9511(7) 0.5391(4) 0.2013(3) 0.0442(19) Uani 1 1 d . . .
H7S H 1.0052 0.5361 0.1809 0.053 Uiso 1 1 calc R . .
C8S C 0.4834(9) 0.6273(5) 0.1866(4) 0.075(3) Uani 1 1 d . . .
H8S1 H 0.5558 0.6256 0.1767 0.112 Uiso 1 1 calc R . .
H8S2 H 0.4517 0.6679 0.1799 0.112 Uiso 1 1 calc R . .
H8S3 H 0.4322 0.5962 0.1673 0.112 Uiso 1 1 calc R . .
C9S C 0.4993(7) 0.6154(5) 0.2413(3) 0.053(2) Uani 1 1 d . . .
C10S C 0.5648(6) 0.6539(4) 0.2797(4) 0.049(2) Uani 1 1 d . . .
H10S H 0.6015 0.6892 0.2707 0.059 Uiso 1 1 calc R . .
C11S C 0.5756(6) 0.6406(4) 0.3302(3) 0.0413(18) Uani 1 1 d . . .
H11S H 0.6191 0.6667 0.3557 0.050 Uiso 1 1 calc R . .
C12S C 0.5231(7) 0.5898(4) 0.3430(4) 0.049(2) Uani 1 1 d . . .
H12S H 0.5305 0.5807 0.3776 0.059 Uiso 1 1 calc R . .
C13S C 0.4606(8) 0.5518(4) 0.3072(4) 0.059(2) Uani 1 1 d . . .
H13S H 0.4243 0.5169 0.3171 0.071 Uiso 1 1 calc R . .
C14S C 0.4495(7) 0.5634(4) 0.2577(4) 0.058(2) Uani 1 1 d . . .
H14S H 0.4071 0.5356 0.2333 0.070 Uiso 1 1 calc R . .
C15S C 0.9525(15) 0.1043(7) 0.8437(5) 0.127(6) Uani 1 1 d . . .
H15C H 0.9096 0.1419 0.8425 0.191 Uiso 1 1 calc R . .
H15D H 1.0305 0.1145 0.8430 0.191 Uiso 1 1 calc R . .
H15E H 0.9498 0.0829 0.8747 0.191 Uiso 1 1 calc R . .
C16S C 0.9036(10) 0.0643(5) 0.7994(4) 0.069(3) Uani 1 1 d . . .
C17S C 0.7963(12) 0.0490(7) 0.7923(7) 0.097(5) Uani 1 1 d . . .
H17S H 0.7541 0.0621 0.8161 0.116 Uiso 1 1 calc R . .
C18S C 0.7478(13) 0.0157(8) 0.7526(9) 0.118(7) Uani 1 1 d . . .
H18S H 0.6705 0.0058 0.7488 0.141 Uiso 1 1 calc R . .
C19S C 0.8013(15) -0.0056(6) 0.7166(6) 0.103(5) Uani 1 1 d . . .
H19S H 0.7625 -0.0292 0.6883 0.124 Uiso 1 1 calc R . .
C20S C 0.9154(12) 0.0087(5) 0.7228(4) 0.077(4) Uani 1 1 d . . .
H20S H 0.9568 -0.0052 0.6990 0.093 Uiso 1 1 calc R . .
C21S C 0.9667(8) 0.0443(4) 0.7655(4) 0.060(3) Uani 1 1 d . . .
H21S H 1.0442 0.0546 0.7710 0.072 Uiso 1 1 calc R . .
C22S C 0.6511(19) 0.3879(10) 0.9518(9) 0.108(8) Uiso 0.654(19) 1 d P H 1
H22A H 0.6506 0.4060 0.9851 0.162 Uiso 0.654(19) 1 calc PR H 1
H22B H 0.6340 0.4193 0.9262 0.162 Uiso 0.654(19) 1 calc PR H 1
H22C H 0.7253 0.3714 0.9518 0.162 Uiso 0.654(19) 1 calc PR H 1
C23S C 0.5649(18) 0.3375(9) 0.9398(7) 0.064(5) Uiso 0.654(19) 1 d P H 1
C24S C 0.5967(16) 0.2859(11) 0.9210(7) 0.062(5) Uiso 0.654(19) 1 d P H 1
H24S H 0.6706 0.2838 0.9153 0.075 Uiso 0.654(19) 1 calc PR H 1
C25S C 0.413(2) 0.2380(11) 0.9187(8) 0.092(7) Uiso 0.654(19) 1 d P H 1
H25S H 0.3571 0.2066 0.9135 0.110 Uiso 0.654(19) 1 calc PR H 1
C26S C 0.519(2) 0.2289(13) 0.9079(9) 0.095(8) Uiso 0.654(19) 1 d P H 1
H26S H 0.5400 0.1918 0.8941 0.114 Uiso 0.654(19) 1 calc PR H 1
C27S C 0.395(2) 0.2955(14) 0.9375(8) 0.079(7) Uiso 0.654(19) 1 d P H 1
H27S H 0.3228 0.3011 0.9439 0.095 Uiso 0.654(19) 1 calc PR H 1
C28S C 0.467(2) 0.3465(10) 0.9485(7) 0.074(6) Uiso 0.654(19) 1 d P H 1
H28S H 0.4450 0.3842 0.9612 0.088 Uiso 0.654(19) 1 calc PR H 1
C29S C 0.7488(19) 0.1234(11) 0.3896(9) 0.076(7) Uiso 0.489(14) 1 d P I 1
H29C H 0.7866 0.0886 0.4074 0.114 Uiso 0.489(14) 1 calc PR I 1
H29D H 0.7861 0.1615 0.4045 0.114 Uiso 0.489(14) 1 calc PR I 1
H29E H 0.7522 0.1203 0.3539 0.114 Uiso 0.489(14) 1 calc PR I 1
C30S C 0.6325(14) 0.1233(9) 0.3942(7) 0.040(4) Uiso 0.489(14) 1 d P I 1
C31S C 0.5833(15) 0.0795(9) 0.4077(9) 0.050(6) Uiso 0.489(14) 1 d PD I 1
H31S H 0.6290 0.0446 0.4141 0.060 Uiso 0.489(14) 1 calc PR I 1
C32S C 0.4744(14) 0.0693(9) 0.4158(7) 0.058(6) Uiso 0.489(14) 1 d PD I 1
H32S H 0.4424 0.0325 0.4248 0.069 Uiso 0.489(14) 1 calc PR I 1
C33S C 0.428(4) 0.1234(13) 0.408(3) 0.19(3) Uiso 0.489(14) 1 d PD I 1
H33S H 0.3505 0.1248 0.4090 0.227 Uiso 0.489(14) 1 calc PR I 1
C34S C 0.4741(12) 0.1764(7) 0.3984(6) 0.034(4) Uiso 0.489(14) 1 d PD I 1
H34S H 0.4341 0.2131 0.3997 0.041 Uiso 0.489(14) 1 calc PR I 1
C35S C 0.574(2) 0.1793(10) 0.3872(9) 0.063(6) Uiso 0.489(14) 1 d P I 1
H35S H 0.6040 0.2152 0.3757 0.075 Uiso 0.489(14) 1 calc PR I 1
C36S C 0.394(2) 0.1293(16) 0.408(2) 0.126(15) Uiso 0.511(14) 1 d PD I 2
H36A H 0.3435 0.1208 0.3751 0.189 Uiso 0.511(14) 1 calc PR I 2
H36B H 0.3756 0.1689 0.4214 0.189 Uiso 0.511(14) 1 calc PR I 2
H36C H 0.3847 0.0971 0.4312 0.189 Uiso 0.511(14) 1 calc PR I 2
C37S C 0.5083(15) 0.1311(8) 0.4017(7) 0.056(5) Uiso 0.511(14) 1 d PD I 2
C38S C 0.562(3) 0.0775(15) 0.409(3) 0.22(3) Uiso 0.511(14) 1 d PD I 2
H38S H 0.5389 0.0386 0.4182 0.262 Uiso 0.511(14) 1 calc PR I 2
C39S C 0.664(3) 0.0977(11) 0.3990(11) 0.099(9) Uiso 0.511(14) 1 d PD I 2
H39S H 0.7218 0.0686 0.4038 0.119 Uiso 0.511(14) 1 calc PR I 2
C40S C 0.6918(16) 0.1550(7) 0.3828(7) 0.056(5) Uiso 0.511(14) 1 d PD I 2
H40S H 0.7635 0.1565 0.3745 0.067 Uiso 0.511(14) 1 calc PR I 2
C41S C 0.6387(14) 0.2075(8) 0.3766(7) 0.062(6) Uiso 0.511(14) 1 d PD I 2
H41S H 0.6655 0.2455 0.3671 0.075 Uiso 0.511(14) 1 calc PR I 2
C42S C 0.5323(19) 0.1941(10) 0.3877(9) 0.076(7) Uiso 0.511(14) 1 d PD I 2
H42S H 0.4778 0.2249 0.3861 0.091 Uiso 0.511(14) 1 calc PR I 2
C46S C 0.743(3) 0.525(5) 0.973(3) 0.49(7) Uiso 0.50 1 d PD . 1
H46A H 0.7251 0.5539 0.9980 0.737 Uiso 0.50 1 calc PR . 1
H46B H 0.7011 0.4865 0.9736 0.737 Uiso 0.50 1 calc PR . 1
H46C H 0.7226 0.5421 0.9394 0.737 Uiso 0.50 1 calc PR . 1
C50S C 0.864(3) 0.5129(19) 0.9851(12) 0.61(2) Uiso 1 1 d D . 1
C57S C 1.062(2) 0.5052(11) 0.9670(10) 0.187(9) Uiso 1 1 d D . .
H57S H 1.0986 0.5107 0.9399 0.225 Uiso 1 1 calc R . .
C58S C 0.945(2) 0.5157(11) 0.9549(10) 0.192(9) Uiso 1 1 d D . .
H58S H 0.9160 0.5264 0.9209 0.230 Uiso 1 1 calc R . 1
C60S C 0.541(4) 0.372(2) 0.9519(16) 0.100(14) Uiso 0.346(19) 1 d P H 2
H60S H 0.5591 0.4125 0.9643 0.120 Uiso 0.346(19) 1 calc PR H 2
C61S C 0.607(4) 0.329(2) 0.9323(17) 0.091(14) Uiso 0.346(19) 1 d P H 2
H61S H 0.6805 0.3427 0.9304 0.109 Uiso 0.346(19) 1 calc PR H 2
C62S C 0.574(2) 0.2620(15) 0.9133(10) 0.039(7) Uiso 0.346(19) 1 d P H 2
H62S H 0.6233 0.2356 0.9007 0.047 Uiso 0.346(19) 1 calc PR H 2
C63S C 0.485(4) 0.2477(17) 0.9160(14) 0.067(10) Uiso 0.346(19) 1 d P H 2
C64S C 0.384(3) 0.2708(18) 0.9313(12) 0.050(9) Uiso 0.346(19) 1 d P H 2
H64S H 0.3143 0.2511 0.9307 0.060 Uiso 0.346(19) 1 calc PR H 2
C65S C 0.422(3) 0.3301(17) 0.9471(11) 0.051(8) Uiso 0.346(19) 1 d P H 2
H65S H 0.3656 0.3530 0.9579 0.061 Uiso 0.346(19) 1 calc PR H 2
C66S C 0.453(3) 0.1814(17) 0.8977(15) 0.093(13) Uiso 0.346(19) 1 d P H 2
H66A H 0.4486 0.1778 0.8613 0.140 Uiso 0.346(19) 1 calc PR H 2
H66B H 0.3799 0.1705 0.9049 0.140 Uiso 0.346(19) 1 calc PR H 2
H66C H 0.5096 0.1537 0.9152 0.140 Uiso 0.346(19) 1 calc PR H 2
F1 F 1.1698(5) 0.4546(3) 0.1805(2) 0.0743(17) Uani 1 1 d . . .
F2 F 1.3333(4) 0.4154(2) 0.1964(2) 0.0637(15) Uani 1 1 d . . .
F3 F 1.2543(4) 0.4439(2) 0.2565(2) 0.0644(16) Uani 1 1 d . . .
F4 F 1.1761(4) 0.2485(2) 0.38864(16) 0.0576(13) Uani 1 1 d . . .
F5 F 1.2518(4) 0.2520(3) 0.3241(2) 0.086(2) Uani 1 1 d . . .
F6 F 1.1407(5) 0.1781(2) 0.33043(18) 0.0674(16) Uani 1 1 d . . .
F7 F 1.1943(5) 0.0488(3) 0.0997(2) 0.085(2) Uani 1 1 d . . .
F8 F 1.1535(4) 0.0740(3) 0.02165(18) 0.0628(14) Uani 1 1 d . . .
F9 F 1.0306(5) 0.0277(2) 0.0545(2) 0.0699(16) Uani 1 1 d . . .
F10 F 1.3554(4) 0.2118(2) 0.2380(2) 0.0568(13) Uani 1 1 d . . .
F11 F 1.3988(4) 0.1181(2) 0.2468(3) 0.0794(19) Uani 1 1 d . . .
F12 F 1.3568(4) 0.1562(3) 0.1730(2) 0.0805(18) Uani 1 1 d . . .
F13 F 1.0886(4) 0.3189(3) -0.0379(2) 0.084(2) Uani 1 1 d . . .
F14 F 0.9294(5) 0.2825(4) -0.07340(18) 0.110(3) Uani 1 1 d . . .
F15 F 1.0408(5) 0.2285(3) -0.0197(2) 0.0874(19) Uani 1 1 d . . .
F19 F 0.6042(4) 0.5081(2) 0.1225(2) 0.0606(14) Uani 1 1 d . . .
F20 F 0.6097(4) 0.4256(2) 0.07864(19) 0.0594(13) Uani 1 1 d . . .
F21 F 0.5008(4) 0.4299(2) 0.1298(2) 0.0623(15) Uani 1 1 d . . .
F22 F 0.6041(5) 0.3495(5) 0.3364(2) 0.134(4) Uani 1 1 d . . .
F23 F 0.5332(5) 0.4131(3) 0.2842(4) 0.118(3) Uani 1 1 d . . .
F24 F 0.4319(4) 0.3367(3) 0.2963(2) 0.0801(19) Uani 1 1 d . . .
F28 F 0.5661(4) 0.0124(2) 0.1933(2) 0.0658(15) Uani 1 1 d . . .
F29 F 0.6888(4) -0.0354(2) 0.2459(2) 0.0576(13) Uani 1 1 d . . .
F30 F 0.5560(4) 0.0117(2) 0.2705(2) 0.0704(16) Uani 1 1 d . . .
F31 F 0.3408(4) 0.3208(2) 0.1243(2) 0.0638(14) Uani 1 1 d . . .
F32 F 0.2660(4) 0.3128(3) 0.0454(2) 0.0831(19) Uani 1 1 d . . .
F33 F 0.2952(4) 0.2333(3) 0.0898(3) 0.0755(17) Uani 1 1 d . . .
F34 F 0.3761(4) 0.1310(3) 0.0218(3) 0.086(2) Uani 1 1 d . . .
F35 F 0.5094(5) 0.0726(3) 0.0118(2) 0.0711(16) Uani 1 1 d . . .
F36 F 0.3955(4) 0.0432(2) 0.0577(2) 0.0682(16) Uani 1 1 d . . .
F37 F 0.4254(4) 0.1775(3) 0.70742(19) 0.0609(14) Uani 1 1 d . . .
F38 F 0.5062(4) 0.1265(2) 0.7719(2) 0.0588(13) Uani 1 1 d . . .
F39 F 0.5396(4) 0.2223(2) 0.76882(18) 0.0510(12) Uani 1 1 d . . .
F40 F 0.7787(4) 0.2635(3) 0.83480(17) 0.0583(14) Uani 1 1 d . . .
F41 F 0.9319(3) 0.3007(2) 0.82065(17) 0.0528(12) Uani 1 1 d . . .
F42 F 0.8024(4) 0.3615(3) 0.83293(18) 0.0627(14) Uani 1 1 d . . .
F43 F 0.2726(3) 0.3198(2) 0.51894(18) 0.0450(11) Uani 1 1 d . . .
F44 F 0.3586(3) 0.30587(19) 0.45840(15) 0.0381(10) Uani 1 1 d . . .
F45 F 0.3204(3) 0.22966(18) 0.50025(17) 0.0412(10) Uani 1 1 d . . .
F46 F 0.3748(4) 0.0843(2) 0.54568(18) 0.0546(13) Uani 1 1 d . . .
F47 F 0.5048(4) 0.08517(19) 0.61313(17) 0.0436(11) Uani 1 1 d . . .
F48 F 0.4054(3) 0.1649(2) 0.59451(17) 0.0440(11) Uani 1 1 d . . .
F49 F 0.8317(4) 0.5521(2) 0.57932(18) 0.0557(13) Uani 1 1 d . . .
F50 F 0.7142(4) 0.57092(19) 0.62542(19) 0.0517(12) Uani 1 1 d . . .
F51 F 0.8899(4) 0.57525(19) 0.65855(18) 0.0495(12) Uani 1 1 d . . .
F52 F 0.4488(3) 0.42985(17) 0.47831(15) 0.0333(9) Uani 1 1 d . . .
F53 F 0.5249(3) 0.3747(2) 0.42878(15) 0.0396(10) Uani 1 1 d . . .
F54 F 0.5232(3) 0.4723(2) 0.42228(18) 0.0526(13) Uani 1 1 d . . .
F55 F 1.1028(5) 0.0609(2) 0.5812(2) 0.0659(14) Uani 1 1 d . . .
F56 F 1.2628(4) 0.0498(2) 0.6321(2) 0.0598(14) Uani 1 1 d . . .
F57 F 1.1142(4) 0.00808(19) 0.6476(2) 0.0589(14) Uani 1 1 d . . .
F58 F 1.2413(4) 0.1723(2) 0.7732(2) 0.0658(15) Uani 1 1 d . . .
F59 F 1.2823(4) 0.2639(2) 0.80119(17) 0.0529(12) Uani 1 1 d . . .
F60 F 1.1497(4) 0.2140(3) 0.82276(17) 0.0613(14) Uani 1 1 d . . .
F61 F 1.1699(4) 0.13268(19) 0.4574(2) 0.0546(13) Uani 1 1 d . . .
F62 F 1.0076(5) 0.1518(3) 0.4125(2) 0.0766(17) Uani 1 1 d . . .
F63 F 1.0247(4) 0.0816(2) 0.4672(3) 0.0735(18) Uani 1 1 d . . .
F64 F 0.8787(3) 0.01108(18) 0.59211(17) 0.0422(10) Uani 1 1 d . . .
F65 F 0.7159(3) 0.04763(18) 0.58882(18) 0.0447(11) Uani 1 1 d . . .
F66 F 0.7429(4) -0.01319(18) 0.52913(19) 0.0517(12) Uani 1 1 d . . .
F67 F 0.8971(4) 0.2794(2) 0.39713(16) 0.0495(12) Uani 1 1 d . . .
F68 F 0.7897(3) 0.3462(2) 0.42020(16) 0.0486(12) Uani 1 1 d . . .
F69 F 0.9020(4) 0.3722(2) 0.37253(15) 0.0468(11) Uani 1 1 d . . .
F70 F 1.1120(4) 0.49915(18) 0.55216(18) 0.0504(12) Uani 1 1 d . . .
F71 F 1.2381(4) 0.50464(19) 0.62128(18) 0.0467(11) Uani 1 1 d . . .
F72 F 1.2659(4) 0.4522(2) 0.55669(18) 0.0473(11) Uani 1 1 d . . .
F16A F 0.8897(8) 0.1128(5) -0.0391(4) 0.053(3) Uiso 0.491(12) 1 d P G 1
F17A F 0.7179(8) 0.0828(5) -0.0710(4) 0.036(3) Uiso 0.491(12) 1 d PD G 1
F18A F 0.7975(11) 0.0544(6) -0.0030(5) 0.084(5) Uiso 0.491(12) 1 d PD G 1
F16B F 0.8716(8) 0.0842(5) -0.0255(4) 0.056(3) Uiso 0.509(12) 1 d P G 2
F17B F 0.7148(8) 0.1014(6) -0.0802(4) 0.045(3) Uiso 0.509(12) 1 d P G 2
F18B F 0.8355(10) 0.1685(6) -0.0643(5) 0.082(4) Uiso 0.509(12) 1 d PD G 2
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 P2 2.1635(16) . ?
Ir1 P1 2.2423(16) . ?
Ir1 P3 2.2592(16) . ?
Ir1 Cl1 2.4010(17) . ?
Ir2 P6 2.1670(16) . ?
Ir2 P4 2.2495(16) . ?
Ir2 P5 2.2604(14) . ?
Ir2 Cl2 2.3976(17) . ?
Ir3 P8 2.1688(15) . ?
Ir3 P7 2.2787(16) . ?
Ir3 P9 2.3112(15) . ?
Ir3 Cl3 2.4659(14) . ?
Ir3 Ir4 2.7412(4) . ?
Ir4 P11 2.1565(16) . ?
Ir4 P10 2.3113(16) . ?
Ir4 P12 2.3179(15) . ?
Ir4 Cl4 2.4814(15) . ?
Ir4 Cl3 2.5449(15) . ?
P1 O2 1.607(5) . ?
P1 O1 1.617(4) . ?
P1 C1 1.823(6) . ?
P2 O3 1.616(4) . ?
P2 O4 1.620(4) . ?
P2 C3 1.823(2) . ?
P3 O6 1.604(5) . ?
P3 O5 1.612(5) . ?
P3 C2 1.840(2) . ?
P4 O7 1.603(5) . ?
P4 O8 1.609(5) . ?
P4 C1 1.825(6) . ?
P6 O11 1.614(5) . ?
P6 O12 1.618(5) . ?
P6 C2 1.827(2) . ?
P7 O13 1.600(4) . ?
P7 O14 1.607(4) . ?
P7 C4 1.805(6) . ?
P8 O15 1.600(4) . ?
P8 O16 1.614(4) . ?
P8 C5 1.823(6) . ?
P9 O18 1.623(4) . ?
P9 O17 1.643(4) . ?
P9 C6 1.702(6) . ?
P10 O20 1.602(5) . ?
P10 O19 1.610(5) . ?
P10 C4 1.817(6) . ?
P11 O22 1.604(4) . ?
P11 O21 1.622(4) . ?
P11 C5 1.827(6) . ?
P12 O24 1.620(4) . ?
P12 O23 1.625(4) . ?
P12 C6 1.696(6) . ?
O1 C7 1.433(8) . ?
O2 C9 1.434(7) . ?
O3 C13 1.421(8) . ?
O4 C11 1.422(8) . ?
O5 C15 1.459(9) . ?
O6 C17 1.433(8) . ?
O7 C19 1.421(8) . ?
O8 C21 1.430(8) . ?
O9 C23 1.437(4) . ?
O9 P5 1.606(5) . ?
O10 C25 1.407(8) . ?
O10 P5 1.624(5) . ?
O11 C27 1.439(8) . ?
O12 C29 1.424(8) . ?
O13 C31 1.446(7) . ?
O14 C33 1.446(8) . ?
O15 C35 1.452(7) . ?
O16 C37 1.440(7) . ?
O17 C39 1.407(7) . ?
O18 C41 1.424(7) . ?
O19 C43 1.443(8) . ?
O20 C45 1.435(8) . ?
O21 C47 1.421(8) . ?
O22 C49 1.438(7) . ?
O23 C51 1.421(7) . ?
O24 C53 1.416(7) . ?
C23 C24B 1.4404 . ?
C23 C24A 1.4955 . ?
C24A F28A 1.2668 . ?
C24A F27A 1.3515 . ?
C24A F26A 1.3670 . ?
C24B F27B 1.2237 . ?
C24B F28B 1.3583 . ?
C24B F26B 1.6251 . ?
P5 C3 1.8508 . ?
C7 C8 1.477(10) . ?
C8 F3 1.324(9) . ?
C8 F1 1.329(10) . ?
C8 F2 1.343(8) . ?
C9 C10 1.478(10) . ?
C10 F5 1.325(9) . ?
C10 F4 1.332(8) . ?
C10 F6 1.335(10) . ?
C11 C12 1.519(11) . ?
C12 F9 1.327(10) . ?
C12 F8 1.331(9) . ?
C12 F7 1.334(9) . ?
C13 C14 1.495(10) . ?
C14 F10 1.316(9) . ?
C14 F11 1.331(9) . ?
C14 F12 1.333(10) . ?
C15 C16 1.482(12) . ?
C16 F14 1.298(10) . ?
C16 F13 1.326(10) . ?
C16 F15 1.374(12) . ?
C17 C18B 1.449(13) . ?
C17 C18A 1.483(17) . ?
C19 C20 1.493(10) . ?
C20 F21 1.331(9) . ?
C20 F20 1.334(10) . ?
C20 F19 1.334(8) . ?
C21 C22 1.451(11) . ?
C22 F23 1.296(13) . ?
C22 F22 1.311(11) . ?
C22 F24 1.360(10) . ?
C25 C26 1.481(10) . ?
C26 F28 1.306(10) . ?
C26 F29 1.333(9) . ?
C26 F30 1.356(9) . ?
C27 C28 1.500(10) . ?
C28 F31 1.314(10) . ?
C28 F33 1.318(10) . ?
C28 F32 1.334(9) . ?
C29 C30 1.501(10) . ?
C30 F36 1.325(10) . ?
C30 F35 1.330(11) . ?
C30 F34 1.349(9) . ?
C31 C32 1.499(10) . ?
C32 F39 1.321(10) . ?
C32 F37 1.328(9) . ?
C32 F38 1.337(8) . ?
C33 C34 1.486(10) . ?
C34 F42 1.336(9) . ?
C34 F40 1.337(9) . ?
C34 F41 1.338(8) . ?
C35 C36 1.501(9) . ?
C36 F45 1.324(8) . ?
C36 F44 1.334(8) . ?
C36 F43 1.341(7) . ?
C37 C38 1.503(10) . ?
C38 F48 1.326(9) . ?
C38 F46 1.338(8) . ?
C38 F47 1.341(8) . ?
C39 C40 1.471(9) . ?
C40 F49 1.329(9) . ?
C40 F50 1.337(8) . ?
C40 F51 1.351(8) . ?
C41 C42 1.501(9) . ?
C42 F53 1.315(8) . ?
C42 F54 1.345(8) . ?
C42 F52 1.346(8) . ?
C43 C44 1.463(11) . ?
C44 F57 1.329(9) . ?
C44 F56 1.333(8) . ?
C44 F55 1.368(10) . ?
C45 C46 1.493(9) . ?
C46 F60 1.319(9) . ?
C46 F58 1.326(9) . ?
C46 F59 1.338(8) . ?
C47 C48 1.497(10) . ?
C48 F66 1.331(8) . ?
C48 F64 1.335(8) . ?
C48 F65 1.351(8) . ?
C49 C50 1.481(10) . ?
C50 F63 1.331(9) . ?
C50 F61 1.336(8) . ?
C50 F62 1.342(11) . ?
C51 C52 1.479(9) . ?
C52 F67 1.330(8) . ?
C52 F69 1.344(8) . ?
C52 F68 1.346(8) . ?
C53 C54 1.480(9) . ?
C54 F70 1.340(8) . ?
C54 F71 1.345(8) . ?
C54 F72 1.346(8) . ?
C18A F18A 1.294(15) . ?
C18A F17A 1.311(13) . ?
C18A F16A 1.327(19) . ?
C18B F17B 1.304(17) . ?
C18B F18B 1.316(15) . ?
C18B F16B 1.36(2) . ?
C50Q C58S 1.414(19) . ?
C50Q C57S 1.48(3) 2_767 ?
C1S C2S 1.505(12) . ?
C2S C7S 1.381(11) . ?
C2S C3S 1.393(12) . ?
C3S C4S 1.397(12) . ?
C4S C5S 1.374(11) . ?
C5S C6S 1.389(11) . ?
C6S C7S 1.370(11) . ?
C8S C9S 1.484(13) . ?
C9S C14S 1.410(13) . ?
C9S C10S 1.423(13) . ?
C10S C11S 1.386(12) . ?
C11S C12S 1.365(11) . ?
C12S C13S 1.358(13) . ?
C13S C14S 1.352(14) . ?
C15S C16S 1.482(17) . ?
C16S C17S 1.322(17) . ?
C16S C21S 1.388(14) . ?
C17S C18S 1.31(2) . ?
C18S C19S 1.37(2) . ?
C19S C20S 1.398(18) . ?
C20S C21S 1.405(16) . ?
C22S C23S 1.49(3) . ?
C23S C28S 1.29(3) . ?
C23S C24S 1.33(3) . ?
C24S C26S 1.55(3) . ?
C25S C27S 1.38(3) . ?
C25S C26S 1.40(4) . ?
C27S C28S 1.39(3) . ?
C29S C30S 1.45(3) . ?
C30S C31S 1.23(2) . ?
C30S C35S 1.42(3) . ?
C31S C32S 1.411(17) . ?
C32S C33S 1.33(2) . ?
C33S C34S 1.34(2) . ?
C34S C35S 1.32(3) . ?
C36S C37S 1.445(19) . ?
C37S C38S 1.35(2) . ?
C37S C42S 1.480(17) . ?
C38S C39S 1.39(2) . ?
C39S C40S 1.401(18) . ?
C40S C41S 1.325(16) . ?
C41S C42S 1.424(18) . ?
C57S C58S 1.422(16) . ?
C57S C50S 1.48(3) 2_767 ?
C57S C50Q 1.48(3) 2_767 ?
C60S C61S 1.41(7) . ?
C60S C65S 1.69(5) . ?
C61S C62S 1.56(5) . ?
C62S C63S 1.15(5) . ?
C63S C64S 1.47(5) . ?
C63S C66S 1.54(6) . ?
C64S C65S 1.40(5) . ?
