#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100678.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_4100678
loop_
_publ_author_name
' Toshiya Hozumi '
' Kazuhito Hashimoto '
' Ohkoshi Shin-ichi '
_publ_section_title
;
Electrochemical synthesis, crystal structure, and photomagnetic properties
 of a three-dimensional cyano-bridged copper-molybdenum complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0443777
_journal_year                    2005
_chemical_formula_sum            'C60 H108 Ir8 O12 P4 Pt4'
_chemical_formula_weight         3463.30
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   41.4988(13)
_cell_length_b                   27.0640(9)
_cell_length_c                   25.7975(8)
_cell_measurement_temperature    296(2)
_cell_volume                     28973.8(16)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.382
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Pt1 Pt 0.023801(10) 0.858486(18) 0.329129(17) 0.04782(12) Uani 1 1 d . . .
Pt2 Pt 0.053465(10) 0.987636(17) 0.228625(17) 0.04494(11) Uani 1 1 d . . .
Ir1 Ir 0.030990(9) 0.889846(16) 0.232106(16) 0.04091(11) Uani 1 1 d . . .
Ir2 Ir -0.010551(10) 0.960566(17) 0.199957(16) 0.04282(11) Uani 1 1 d . . .
Ir3 Ir 0.0000 0.80629(2) 0.2500 0.05220(17) Uani 1 2 d S . .
Ir4 Ir 0.069498(10) 0.924826(18) 0.305445(17) 0.04747(12) Uani 1 1 d . . .
Ir5 Ir 0.0000 1.04416(3) 0.2500 0.05799(19) Uani 1 2 d S . .
P1 P 0.02483(8) 0.82324(15) 0.40958(14) 0.0681(10) Uani 1 1 d . . .
P2 P 0.09288(7) 1.01389(13) 0.17265(12) 0.0552(8) Uani 1 1 d . . .
O11 O 0.0873(2) 0.8264(4) 0.2017(4) 0.080(3) Uani 1 1 d . . .
O21 O -0.0288(2) 1.0267(4) 0.1109(4) 0.089(3) Uani 1 1 d . . .
O31 O 0.0487(3) 0.7262(4) 0.2401(5) 0.120(4) Uani 1 1 d . . .
O41 O 0.1013(2) 0.9881(5) 0.3854(5) 0.111(4) Uani 1 1 d . . .
O42 O 0.1278(2) 0.8597(4) 0.3022(4) 0.096(3) Uani 1 1 d . . .
O51 O -0.0223(3) 1.1235(4) 0.1794(6) 0.133(5) Uani 1 1 d . . .
C1 C -0.0059(4) 0.7681(8) 0.4159(7) 0.123(8) Uani 1 1 d . . .
C2 C -0.0374(4) 0.7864(7) 0.3919(6) 0.120(7) Uani 1 1 d . . .
H2A H -0.0502 0.7587 0.3812 0.180 Uiso 1 1 calc R . .
H2B H -0.0327 0.8067 0.3623 0.180 Uiso 1 1 calc R . .
H2C H -0.0491 0.8055 0.4170 0.180 Uiso 1 1 calc R . .
C3 C 0.0068(5) 0.7221(6) 0.3825(8) 0.131(7) Uani 1 1 d . . .
H3A H -0.0094 0.6968 0.3816 0.197 Uiso 1 1 calc R . .
H3B H 0.0261 0.7092 0.3980 0.197 Uiso 1 1 calc R . .
H3C H 0.0114 0.7328 0.3477 0.197 Uiso 1 1 calc R . .
C4 C -0.0107(4) 0.7514(6) 0.4737(6) 0.113(6) Uani 1 1 d . . .
H4A H -0.0259 0.7730 0.4903 0.169 Uiso 1 1 calc R . .
H4B H 0.0095 0.7529 0.4916 0.169 Uiso 1 1 calc R . .
H4C H -0.0188 0.7182 0.4744 0.169 Uiso 1 1 calc R . .
C5 C 0.0663(3) 0.7971(7) 0.4197(7) 0.099(5) Uani 1 1 d . . .
C6 C 0.0773(4) 0.7696(6) 0.3677(6) 0.104(6) Uani 1 1 d . . .
H6A H 0.0726 0.7902 0.3383 0.156 Uiso 1 1 calc R . .
H6B H 0.0659 0.7389 0.3645 0.156 Uiso 1 1 calc R . .
H6C H 0.1001 0.7633 0.3691 0.156 Uiso 1 1 calc R . .
C7 C 0.0684(4) 0.7563(6) 0.4633(7) 0.124(7) Uani 1 1 d . . .
H7A H 0.0892 0.7408 0.4622 0.187 Uiso 1 1 calc R . .
H7B H 0.0520 0.7319 0.4577 0.187 Uiso 1 1 calc R . .
H7C H 0.0654 0.7714 0.4966 0.187 Uiso 1 1 calc R . .
C8 C 0.0908(3) 0.8402(7) 0.4302(6) 0.113(6) Uani 1 1 d . . .
H8A H 0.0864 0.8547 0.4634 0.170 Uiso 1 1 calc R . .
H8B H 0.0887 0.8649 0.4037 0.170 Uiso 1 1 calc R . .
H8C H 0.1124 0.8274 0.4298 0.170 Uiso 1 1 calc R . .
C9 C 0.0172(5) 0.8737(8) 0.4631(6) 0.116(7) Uani 1 1 d . . .
C10 C -0.0195(5) 0.8838(8) 0.4629(8) 0.165(10) Uani 1 1 d . . .
H10A H -0.0234 0.9174 0.4731 0.247 Uiso 1 1 calc R . .
H10B H -0.0299 0.8619 0.4869 0.247 Uiso 1 1 calc R . .
H10C H -0.0279 0.8784 0.4287 0.247 Uiso 1 1 calc R . .
C11 C 0.0659(3) 0.8506(4) 0.2115(4) 0.049(3) Uani 1 1 d . . .
C12 C 0.0353(5) 0.9190(6) 0.4530(5) 0.106(6) Uani 1 1 d . . .
H12A H 0.0310 0.9302 0.4184 0.159 Uiso 1 1 calc R . .
H12B H 0.0579 0.9125 0.4568 0.159 Uiso 1 1 calc R . .
H12C H 0.0289 0.9440 0.4774 0.159 Uiso 1 1 calc R . .
C13 C 0.0280(5) 0.8526(7) 0.5214(6) 0.161(10) Uani 1 1 d . . .
H13A H 0.0504 0.8437 0.5208 0.242 Uiso 1 1 calc R . .
H13B H 0.0153 0.8240 0.5299 0.242 Uiso 1 1 calc R . .
H13C H 0.0245 0.8778 0.5469 0.242 Uiso 1 1 calc R . .
C14 C 0.1338(3) 0.9884(8) 0.1891(7) 0.107(6) Uani 1 1 d . . .
C15 C 0.1428(4) 1.0086(9) 0.2419(8) 0.167(11) Uani 1 1 d . . .
H15A H 0.1271 0.9981 0.2670 0.251 Uiso 1 1 calc R . .
H15B H 0.1432 1.0441 0.2406 0.251 Uiso 1 1 calc R . .
H15C H 0.1636 0.9965 0.2517 0.251 Uiso 1 1 calc R . .
C16 C 0.1334(4) 0.9302(7) 0.1952(8) 0.128(7) Uani 1 1 d . . .
H16A H 0.1545 0.9188 0.2045 0.192 Uiso 1 1 calc R . .
H16B H 0.1270 0.9153 0.1630 0.192 Uiso 1 1 calc R . .
H16C H 0.1183 0.9211 0.2218 0.192 Uiso 1 1 calc R . .
C17 C 0.1613(4) 1.0029(9) 0.1491(8) 0.197(13) Uani 1 1 d . . .
H17A H 0.1802 0.9836 0.1560 0.296 Uiso 1 1 calc R . .
H17B H 0.1663 1.0373 0.1526 0.296 Uiso 1 1 calc R . .
H17C H 0.1540 0.9964 0.1144 0.296 Uiso 1 1 calc R . .
C18 C 0.0853(3) 0.9978(6) 0.1015(5) 0.074(4) Uani 1 1 d . . .
C19 C 0.0926(4) 0.9440(7) 0.0927(8) 0.133(8) Uani 1 1 d . . .
H19A H 0.0797 0.9243 0.1156 0.200 Uiso 1 1 calc R . .
H19B H 0.1150 0.9380 0.0994 0.200 Uiso 1 1 calc R . .
H19C H 0.0877 0.9355 0.0574 0.200 Uiso 1 1 calc R . .
C20 C 0.1041(4) 1.0281(8) 0.0624(6) 0.141(9) Uani 1 1 d . . .
H20A H 0.0987 1.0175 0.0280 0.212 Uiso 1 1 calc R . .
H20B H 0.1267 1.0236 0.0682 0.212 Uiso 1 1 calc R . .
H20C H 0.0987 1.0624 0.0663 0.212 Uiso 1 1 calc R . .
C21 C -0.0213(3) 1.0014(5) 0.1451(5) 0.061(3) Uani 1 1 d . . .
C22 C 0.0505(4) 1.0045(6) 0.0888(5) 0.104(6) Uani 1 1 d . . .
H22A H 0.0474 1.0007 0.0521 0.156 Uiso 1 1 calc R . .
H22B H 0.0437 1.0369 0.0992 0.156 Uiso 1 1 calc R . .
H22C H 0.0380 0.9801 0.1069 0.156 Uiso 1 1 calc R . .
C23 C 0.0931(4) 1.0852(6) 0.1790(5) 0.087(5) Uani 1 1 d . . .
C24 C 0.1256(4) 1.1091(7) 0.1594(8) 0.145(8) Uani 1 1 d . . .
H24A H 0.1257 1.1100 0.1222 0.218 Uiso 1 1 calc R . .
H24B H 0.1435 1.0897 0.1714 0.218 Uiso 1 1 calc R . .
H24C H 0.1274 1.1421 0.1727 0.218 Uiso 1 1 calc R . .
C25 C 0.0642(5) 1.1067(5) 0.1519(6) 0.112(6) Uani 1 1 d . . .
H25A H 0.0462 1.0846 0.1554 0.168 Uiso 1 1 calc R . .
H25B H 0.0690 1.1112 0.1158 0.168 Uiso 1 1 calc R . .
H25C H 0.0589 1.1380 0.1671 0.168 Uiso 1 1 calc R . .
C26 C 0.0914(4) 1.0966(6) 0.2380(6) 0.113(6) Uani 1 1 d . . .
H26A H 0.0844 1.1300 0.2430 0.170 Uiso 1 1 calc R . .
H26B H 0.1124 1.0923 0.2531 0.170 Uiso 1 1 calc R . .
H26C H 0.0765 1.0744 0.2543 0.170 Uiso 1 1 calc R . .
C31 C 0.0302(3) 0.7557(4) 0.2446(6) 0.068(4) Uani 1 1 d . . .
C41 C 0.0895(3) 0.9631(6) 0.3545(6) 0.071(4) Uani 1 1 d . . .
C42 C 0.1054(3) 0.8846(5) 0.3028(5) 0.059(3) Uani 1 1 d . . .
C51 C -0.0145(3) 1.0940(5) 0.2062(7) 0.087(5) Uani 1 1 d . . .
Pt3 Pt 0.175363(11) 0.224380(17) 0.473602(17) 0.04959(12) Uani 1 1 d . . .
Pt4 Pt 0.274848(11) 0.214756(18) 0.545075(17) 0.04976(12) Uani 1 1 d . . .
Pt5 Pt 0.252626(12) 0.364063(17) 0.474913(18) 0.05302(13) Uani 1 1 d . . .
Pt6 Pt 0.188233(11) 0.326723(17) 0.610751(16) 0.04582(11) Uani 1 1 d . . .
Ir6 Ir 0.208089(11) 0.236512(17) 0.561575(16) 0.04372(11) Uani 1 1 d . . .
Ir7 Ir 0.240346(11) 0.260665(17) 0.472778(16) 0.04406(11) Uani 1 1 d . . .
Ir8 Ir 0.249895(11) 0.312813(17) 0.562236(16) 0.04518(11) Uani 1 1 d . . .
Ir9 Ir 0.193205(11) 0.320778(17) 0.508342(16) 0.04426(11) Uani 1 1 d . . .
Ir10 Ir 0.226902(13) 0.167746(18) 0.495503(19) 0.05536(13) Uani 1 1 d . . .
Ir11 Ir 0.297914(11) 0.295640(19) 0.497192(19) 0.05392(13) Uani 1 1 d . . .
Ir12 Ir 0.218573(12) 0.397551(18) 0.556715(18) 0.05379(13) Uani 1 1 d . . .
Ir13 Ir 0.148133(11) 0.268514(19) 0.555914(18) 0.05200(13) Uani 1 1 d . . .
P3 P 0.14458(9) 0.20682(14) 0.40284(12) 0.0632(9) Uani 1 1 d . . .
P4 P 0.30816(9) 0.17123(14) 0.59853(14) 0.0668(10) Uani 1 1 d . . .
P5 P 0.25991(11) 0.41380(14) 0.40510(16) 0.0793(12) Uani 1 1 d . . .
P6 P 0.17892(9) 0.33911(14) 0.69690(12) 0.0608(9) Uani 1 1 d . . .
O61 O 0.1823(2) 0.1522(4) 0.6253(4) 0.096(3) Uani 1 1 d . . .
O71 O 0.2723(3) 0.2194(4) 0.3780(4) 0.090(3) Uani 1 1 d . . .
O81 O 0.2991(2) 0.3682(4) 0.6249(4) 0.096(4) Uani 1 1 d . . .
O91 O 0.1384(3) 0.3895(4) 0.4788(5) 0.104(4) Uani 1 1 d . . .
O101 O 0.2647(3) 0.1127(4) 0.4154(4) 0.103(4) Uani 1 1 d . . .
O102 O 0.1951(3) 0.0767(4) 0.5353(5) 0.122(4) Uani 1 1 d . . .
O111 O 0.3540(3) 0.3542(5) 0.5361(4) 0.116(4) Uani 1 1 d . . .
O112 O 0.3413(2) 0.2485(4) 0.4182(4) 0.099(4) Uani 1 1 d . . .
O121 O 0.2640(3) 0.4701(4) 0.6046(5) 0.113(4) Uani 1 1 d . . .
O122 O 0.1669(3) 0.4740(4) 0.5502(5) 0.117(4) Uani 1 1 d . . .
O131 O 0.1129(3) 0.1786(4) 0.5944(4) 0.100(4) Uani 1 1 d . . .
O132 O 0.0866(3) 0.3282(5) 0.5535(5) 0.114(4) Uani 1 1 d . . .
C27 C 0.1720(5) 0.1891(8) 0.3442(5) 0.113(7) Uani 1 1 d . . .
C28 C 0.1950(7) 0.2278(13) 0.3360(7) 0.33(3) Uani 1 1 d . . .
H28A H 0.2141 0.2143 0.3205 0.490 Uiso 1 1 calc R . .
H28B H 0.2003 0.2428 0.3686 0.490 Uiso 1 1 calc R . .
H28C H 0.1859 0.2522 0.3133 0.490 Uiso 1 1 calc R . .
C29 C 0.1896(7) 0.1381(13) 0.3588(8) 0.28(2) Uani 1 1 d . . .
H29A H 0.2125 0.1430 0.3595 0.418 Uiso 1 1 calc R . .
H29B H 0.1844 0.1135 0.3333 0.418 Uiso 1 1 calc R . .
H29C H 0.1823 0.1272 0.3922 0.418 Uiso 1 1 calc R . .
C30 C 0.1533(4) 0.1809(7) 0.2922(5) 0.120(7) Uani 1 1 d . . .
H30A H 0.1438 0.2116 0.2813 0.181 Uiso 1 1 calc R . .
H30B H 0.1367 0.1568 0.2974 0.181 Uiso 1 1 calc R . .
H30C H 0.1680 0.1695 0.2661 0.181 Uiso 1 1 calc R . .
C32 C 0.1188(4) 0.1521(6) 0.4189(5) 0.088(5) Uani 1 1 d . . .
C33 C 0.1379(6) 0.1131(9) 0.4504(12) 0.27(2) Uani 1 1 d . . .
H33A H 0.1232 0.0892 0.4645 0.404 Uiso 1 1 calc R . .
H33B H 0.1492 0.1292 0.4782 0.404 Uiso 1 1 calc R . .
H33C H 0.1531 0.0969 0.4281 0.404 Uiso 1 1 calc R . .
C34 C 0.0994(5) 0.1263(8) 0.3776(6) 0.163(10) Uani 1 1 d . . .
H34A H 0.1127 0.1023 0.3605 0.244 Uiso 1 1 calc R . .
H34B H 0.0920 0.1501 0.3528 0.244 Uiso 1 1 calc R . .
H34C H 0.0813 0.1100 0.3932 0.244 Uiso 1 1 calc R . .
C35 C 0.0923(7) 0.1704(15) 0.4558(9) 0.36(3) Uani 1 1 d . . .
H35A H 0.1010 0.1735 0.4902 0.541 Uiso 1 1 calc R . .
H35B H 0.0748 0.1472 0.4561 0.541 Uiso 1 1 calc R . .
H35C H 0.0847 0.2020 0.4443 0.541 Uiso 1 1 calc R . .
C36 C 0.1169(6) 0.2595(7) 0.3823(9) 0.143(9) Uani 1 1 d . . .
C37 C 0.1373(9) 0.3015(8) 0.3627(13) 0.28(2) Uani 1 1 d . . .
H37A H 0.1260 0.3321 0.3673 0.419 Uiso 1 1 calc R . .
H37B H 0.1418 0.2966 0.3265 0.419 Uiso 1 1 calc R . .
H37C H 0.1572 0.3024 0.3817 0.419 Uiso 1 1 calc R . .
C38 C 0.1002(6) 0.2827(12) 0.4264(10) 0.226(19) Uani 1 1 d . . .
H38A H 0.0788 0.2697 0.4290 0.339 Uiso 1 1 calc R . .
H38B H 0.0992 0.3178 0.4212 0.339 Uiso 1 1 calc R . .
H38C H 0.1118 0.2758 0.4578 0.339 Uiso 1 1 calc R . .
C39 C 0.0928(5) 0.2496(7) 0.3375(7) 0.157(9) Uani 1 1 d . . .
H39A H 0.0855 0.2160 0.3393 0.236 Uiso 1 1 calc R . .
H39B H 0.1033 0.2552 0.3049 0.236 Uiso 1 1 calc R . .
H39C H 0.0747 0.2715 0.3407 0.236 Uiso 1 1 calc R . .
C40 C 0.3268(7) 0.2099(8) 0.6515(10) 0.173(12) Uani 1 1 d . . .
C43 C 0.2914(8) 0.2062(15) 0.6923(9) 0.35(3) Uani 1 1 d . . .
H43A H 0.2978 0.2042 0.7280 0.531 Uiso 1 1 calc R . .
H43B H 0.2791 0.1773 0.6833 0.531 Uiso 1 1 calc R . .
H43C H 0.2783 0.2351 0.6872 0.531 Uiso 1 1 calc R . .
C44 C 0.3354(6) 0.2568(7) 0.6375(9) 0.187(14) Uani 1 1 d . . .
H44A H 0.3430 0.2744 0.6675 0.280 Uiso 1 1 calc R . .
H44B H 0.3171 0.2736 0.6232 0.280 Uiso 1 1 calc R . .
H44C H 0.3523 0.2553 0.6120 0.280 Uiso 1 1 calc R . .
C45 C 0.3545(5) 0.1862(7) 0.6841(7) 0.141(8) Uani 1 1 d . . .
H45A H 0.3723 0.1782 0.6617 0.211 Uiso 1 1 calc R . .
H45B H 0.3468 0.1567 0.7006 0.211 Uiso 1 1 calc R . .
H45C H 0.3616 0.2093 0.7101 0.211 Uiso 1 1 calc R . .
C46 C 0.3418(5) 0.1457(10) 0.5577(7) 0.145(9) Uani 1 1 d . . .
C47 C 0.3679(5) 0.2001(13) 0.5539(12) 0.28(2) Uani 1 1 d . . .
H47A H 0.3889 0.1920 0.5671 0.426 Uiso 1 1 calc R . .
H47B H 0.3588 0.2264 0.5743 0.426 Uiso 1 1 calc R . .
H47C H 0.3697 0.2106 0.5185 0.426 Uiso 1 1 calc R . .
C48 C 0.3615(4) 0.1036(8) 0.5798(8) 0.148(8) Uani 1 1 d . . .
H48A H 0.3473 0.0781 0.5919 0.222 Uiso 1 1 calc R . .
H48B H 0.3743 0.1156 0.6082 0.222 Uiso 1 1 calc R . .
H48C H 0.3754 0.0906 0.5534 0.222 Uiso 1 1 calc R . .
C49 C 0.3349(5) 0.1395(9) 0.5024(7) 0.154(9) Uani 1 1 d . . .
H49A H 0.3545 0.1318 0.4843 0.231 Uiso 1 1 calc R . .
H49B H 0.3259 0.1695 0.4888 0.231 Uiso 1 1 calc R . .
H49C H 0.3198 0.1130 0.4978 0.231 Uiso 1 1 calc R . .
C50 C 0.2866(5) 0.1125(10) 0.6278(11) 0.189(14) Uani 1 1 d . . .
C52 C 0.3074(5) 0.0878(8) 0.6739(8) 0.167(10) Uani 1 1 d . . .
H52A H 0.3170 0.1133 0.6945 0.250 Uiso 1 1 calc R . .
H52B H 0.3239 0.0673 0.6594 0.250 Uiso 1 1 calc R . .
H52C H 0.2935 0.0680 0.6953 0.250 Uiso 1 1 calc R . .
C53 C 0.2909(13) 0.0797(10) 0.565(2) 0.60(6) Uani 1 1 d . . .
H53A H 0.3081 0.0561 0.5678 0.893 Uiso 1 1 calc R . .
H53B H 0.2956 0.1031 0.5384 0.893 Uiso 1 1 calc R . .
H53C H 0.2711 0.0628 0.5574 0.893 Uiso 1 1 calc R . .
C54 C 0.2551(5) 0.1234(8) 0.6452(10) 0.177(12) Uani 1 1 d . . .
H54A H 0.2505 0.1043 0.6757 0.266 Uiso 1 1 calc R . .
H54B H 0.2399 0.1152 0.6185 0.266 Uiso 1 1 calc R . .
H54C H 0.2536 0.1579 0.6532 0.266 Uiso 1 1 calc R . .
C55 C 0.2675(5) 0.3796(6) 0.3425(6) 0.088(5) Uani 1 1 d . . .
C56 C 0.2926(5) 0.3397(7) 0.3510(6) 0.142(9) Uani 1 1 d . . .
H56A H 0.2824 0.3107 0.3648 0.213 Uiso 1 1 calc R . .
H56B H 0.3086 0.3513 0.3751 0.213 Uiso 1 1 calc R . .
H56C H 0.3028 0.3318 0.3186 0.213 Uiso 1 1 calc R . .
C57 C 0.2348(7) 0.3578(8) 0.3281(7) 0.198(14) Uani 1 1 d . . .
H57A H 0.2367 0.3397 0.2963 0.297 Uiso 1 1 calc R . .
H57B H 0.2194 0.3840 0.3238 0.297 Uiso 1 1 calc R . .
H57C H 0.2277 0.3360 0.3552 0.297 Uiso 1 1 calc R . .
C58 C 0.2794(5) 0.4098(6) 0.2950(6) 0.128(8) Uani 1 1 d . . .
H58A H 0.2841 0.3877 0.2669 0.192 Uiso 1 1 calc R . .
H58B H 0.2985 0.4278 0.3042 0.192 Uiso 1 1 calc R . .
H58C H 0.2629 0.4326 0.2846 0.192 Uiso 1 1 calc R . .
C59 C 0.2996(6) 0.4511(7) 0.4211(8) 0.128(8) Uani 1 1 d . . .
C60 C 0.3294(5) 0.4166(10) 0.4107(9) 0.180(11) Uani 1 1 d . . .
H60A H 0.3489 0.4336 0.4200 0.270 Uiso 1 1 calc R . .
H60B H 0.3301 0.4079 0.3746 0.270 Uiso 1 1 calc R . .
H60C H 0.3275 0.3871 0.4312 0.270 Uiso 1 1 calc R . .
C61 C 0.1923(3) 0.1846(5) 0.6012(5) 0.062(3) Uani 1 1 d . . .
C62 C 0.3031(7) 0.4979(7) 0.3864(9) 0.214(14) Uani 1 1 d . . .
H62A H 0.2919 0.5251 0.4023 0.321 Uiso 1 1 calc R . .
H62B H 0.2939 0.4915 0.3529 0.321 Uiso 1 1 calc R . .
H62C H 0.3254 0.5061 0.3826 0.321 Uiso 1 1 calc R . .
C63 C 0.2969(7) 0.4659(9) 0.4751(9) 0.28(2) Uani 1 1 d . . .
H63A H 0.2935 0.4372 0.4962 0.419 Uiso 1 1 calc R . .
H63B H 0.2790 0.4881 0.4790 0.419 Uiso 1 1 calc R . .
H63C H 0.3164 0.4821 0.4856 0.419 Uiso 1 1 calc R . .
C64 C 0.2218(7) 0.4516(10) 0.3879(11) 0.196(15) Uani 1 1 d . . .
C65 C 0.2241(5) 0.4844(8) 0.3408(9) 0.212(15) Uani 1 1 d . . .
H65A H 0.2073 0.5087 0.3419 0.318 Uiso 1 1 calc R . .
H65B H 0.2219 0.4648 0.3100 0.318 Uiso 1 1 calc R . .
H65C H 0.2447 0.5007 0.3405 0.318 Uiso 1 1 calc R . .
C66 C 0.2222(8) 0.4905(10) 0.4369(13) 0.30(3) Uani 1 1 d . . .
H66A H 0.2083 0.5178 0.4295 0.443 Uiso 1 1 calc R . .
H66B H 0.2438 0.5024 0.4422 0.443 Uiso 1 1 calc R . .
H66C H 0.2149 0.4740 0.4677 0.443 Uiso 1 1 calc R . .
C67 C 0.1939(6) 0.4285(12) 0.3966(14) 0.28(2) Uani 1 1 d . . .
H67A H 0.1832 0.4437 0.4255 0.420 Uiso 1 1 calc R . .
H67B H 0.1979 0.3944 0.4041 0.420 Uiso 1 1 calc R . .
H67C H 0.1805 0.4310 0.3663 0.420 Uiso 1 1 calc R . .
C68 C 0.2143(6) 0.3697(8) 0.7317(6) 0.138(9) Uani 1 1 d . . .
C69 C 0.2419(5) 0.3676(15) 0.7106(8) 0.231(19) Uani 1 1 d . . .
H69A H 0.2485 0.4002 0.7004 0.346 Uiso 1 1 calc R . .
H69B H 0.2409 0.3467 0.6806 0.346 Uiso 1 1 calc R . .
H69C H 0.2572 0.3543 0.7348 0.346 Uiso 1 1 calc R . .
C70 C 0.2036(12) 0.4324(8) 0.7066(8) 0.34(3) Uani 1 1 d . . .
H70A H 0.2199 0.4557 0.7169 0.512 Uiso 1 1 calc R . .
H70B H 0.1832 0.4424 0.7207 0.512 Uiso 1 1 calc R . .
H70C H 0.2023 0.4315 0.6695 0.512 Uiso 1 1 calc R . .
C71 C 0.2602(3) 0.2346(5) 0.4119(5) 0.060(3) Uani 1 1 d . . .
C72 C 0.2115(4) 0.3794(6) 0.7888(5) 0.102(6) Uani 1 1 d . . .
H72A H 0.2308 0.3954 0.8009 0.154 Uiso 1 1 calc R . .
H72B H 0.2087 0.3487 0.8069 0.154 Uiso 1 1 calc R . .
H72C H 0.1933 0.4004 0.7952 0.154 Uiso 1 1 calc R . .
C73 C 0.1427(8) 0.3832(14) 0.7022(8) 0.225(18) Uani 1 1 d . . .
C74 C 0.1368(8) 0.4131(12) 0.6587(11) 0.27(2) Uani 1 1 d . . .
H74A H 0.1142 0.4204 0.6566 0.398 Uiso 1 1 calc R . .
H74B H 0.1434 0.3959 0.6279 0.398 Uiso 1 1 calc R . .
H74C H 0.1487 0.4433 0.6618 0.398 Uiso 1 1 calc R . .
C75 C 0.1328(5) 0.4018(8) 0.7551(6) 0.162(10) Uani 1 1 d . . .
H75A H 0.1498 0.4217 0.7694 0.243 Uiso 1 1 calc R . .
H75B H 0.1287 0.3742 0.7776 0.243 Uiso 1 1 calc R . .
H75C H 0.1136 0.4214 0.7520 0.243 Uiso 1 1 calc R . .
C76 C 0.1106(6) 0.337(2) 0.6876(16) 0.48(5) Uani 1 1 d . . .
H76A H 0.0902 0.3497 0.6993 0.715 Uiso 1 1 calc R . .
H76B H 0.1153 0.3068 0.7050 0.715 Uiso 1 1 calc R . .
H76C H 0.1097 0.3316 0.6509 0.715 Uiso 1 1 calc R . .
C77 C 0.1722(6) 0.2784(7) 0.7328(6) 0.135(9) Uani 1 1 d . . .
C78 C 0.2202(12) 0.276(2) 0.7370(11) 0.58(6) Uani 1 1 d . . .
H78A H 0.2287 0.2632 0.7051 0.872 Uiso 1 1 calc R . .
H78B H 0.2265 0.2547 0.7651 0.872 Uiso 1 1 calc R . .
H78C H 0.2285 0.3085 0.7429 0.872 Uiso 1 1 calc R . .
C79 C 0.1531(10) 0.2461(9) 0.7078(6) 0.32(3) Uani 1 1 d . . .
H79A H 0.1549 0.2142 0.7238 0.481 Uiso 1 1 calc R . .
H79B H 0.1596 0.2439 0.6722 0.481 Uiso 1 1 calc R . .
H79C H 0.1311 0.2572 0.7096 0.481 Uiso 1 1 calc R . .
C80 C 0.1594(4) 0.2821(6) 0.7909(5) 0.109(6) Uani 1 1 d . . .
H80A H 0.1369 0.2902 0.7907 0.164 Uiso 1 1 calc R . .
H80B H 0.1711 0.3074 0.8090 0.164 Uiso 1 1 calc R . .
H80C H 0.1625 0.2510 0.8081 0.164 Uiso 1 1 calc R . .
C81 C 0.2803(3) 0.3466(5) 0.6011(5) 0.067(4) Uani 1 1 d . . .
C91 C 0.1584(4) 0.3640(6) 0.4892(5) 0.072(4) Uani 1 1 d . . .
C101 C 0.2498(4) 0.1331(5) 0.4453(5) 0.078(4) Uani 1 1 d . . .
C102 C 0.2078(4) 0.1109(5) 0.5204(6) 0.080(4) Uani 1 1 d . . .
C111 C 0.3322(4) 0.3326(6) 0.5216(5) 0.082(5) Uani 1 1 d . . .
C112 C 0.3248(3) 0.2684(6) 0.4471(5) 0.069(4) Uani 1 1 d . . .
C121 C 0.2458(3) 0.4417(5) 0.5859(6) 0.077(4) Uani 1 1 d . . .
C122 C 0.1862(4) 0.4453(5) 0.5524(6) 0.075(4) Uani 1 1 d . . .
C131 C 0.1257(3) 0.2136(5) 0.5811(5) 0.065(4) Uani 1 1 d . . .
C132 C 0.1100(3) 0.3081(5) 0.5539(6) 0.074(4) Uani 1 1 d . . .
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
Pt1 P1 2.284(3) . ?
Pt1 Ir1 2.6597(6) . ?
Pt1 Ir3 2.6717(6) . ?
Pt1 Ir4 2.6820(6) . ?
Pt1 Ir1 2.8958(6) 3 ?
Pt1 Ir2 2.9151(7) 3 ?
Pt2 P2 2.295(3) . ?
Pt2 Ir2 2.6651(6) 3 ?
Pt2 Ir4 2.6944(6) . ?
Pt2 Ir5 2.7508(6) . ?
Pt2 Ir1 2.8076(6) . ?
Pt2 Ir2 2.8533(6) . ?
Ir1 C11 1.873(12) . ?
Ir1 Ir3 2.6421(7) . ?
Ir1 Ir4 2.6513(6) . ?
Ir1 Ir2 2.7061(6) . ?
Ir1 Ir2 2.7303(6) 3 ?
Ir1 Ir1 2.7328(8) 3 ?
Ir1 Pt1 2.8958(6) 3 ?
Ir2 C21 1.850(13) . ?
Ir2 Ir4 2.6342(6) 3 ?
Ir2 Ir5 2.6413(7) . ?
Ir2 Pt2 2.6651(6) 3 ?
Ir2 Ir2 2.7264(8) 3 ?
Ir2 Ir1 2.7303(6) 3 ?
Ir2 Pt1 2.9151(7) 3 ?
Ir3 C31 1.861(12) . ?
Ir3 C31 1.861(12) 3 ?
Ir3 Ir1 2.6421(7) 3 ?
Ir3 Pt1 2.6717(6) 3 ?
Ir4 C41 1.835(15) . ?
Ir4 C42 1.847(12) . ?
Ir4 Ir2 2.6342(6) 3 ?
Ir5 C51 1.859(14) 3 ?
Ir5 C51 1.859(14) . ?
Ir5 Ir2 2.6413(7) 3 ?
Ir5 Pt2 2.7508(6) 3 ?
P1 C5 1.879(14) . ?
P1 C9 1.967(19) . ?
P1 C1 1.972(17) . ?
P2 C14 1.882(17) . ?
P2 C18 1.912(14) . ?
P2 C23 1.936(16) . ?
O11 C11 1.133(12) . ?
O21 C21 1.160(13) . ?
O31 C31 1.115(13) . ?
O41 C41 1.152(15) . ?
O42 C42 1.148(13) . ?
O51 C51 1.106(15) . ?
C1 C2 1.53(2) . ?
C1 C4 1.57(2) . ?
C1 C3 1.60(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C8 1.57(2) . ?
C5 C7 1.578(19) . ?
C5 C6 1.60(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C12 1.46(2) . ?
C9 C10 1.54(2) . ?
C9 C13 1.670(19) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.52(2) . ?
C14 C16 1.58(2) . ?
C14 C17 1.59(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C22 1.491(19) . ?
C18 C19 1.50(2) . ?
C18 C20 1.516(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.51(2) . ?
C23 C26 1.554(19) . ?
C23 C24 1.578(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Pt3 P3 2.278(3) . ?
Pt3 Ir6 2.6651(6) . ?
Pt3 Ir13 2.6856(7) . ?
Pt3 Ir10 2.6913(7) . ?
Pt3 Ir9 2.8562(6) . ?
Pt3 Ir7 2.8700(6) . ?
Pt4 P4 2.280(4) . ?
Pt4 Ir7 2.6594(7) . ?
Pt4 Ir10 2.6857(6) . ?
Pt4 Ir11 2.6896(7) . ?
Pt4 Ir6 2.8641(7) . ?
Pt4 Ir8 2.8829(7) . ?
Pt5 P5 2.269(4) . ?
Pt5 Ir8 2.6479(6) . ?
Pt5 Ir12 2.6966(6) . ?
Pt5 Ir11 2.7003(7) . ?
Pt5 Ir7 2.8449(6) . ?
Pt5 Ir9 2.8630(6) . ?
Pt6 P6 2.281(3) . ?
Pt6 Ir9 2.6548(6) . ?
Pt6 Ir12 2.6838(6) . ?
Pt6 Ir13 2.6930(6) . ?
Pt6 Ir6 2.8721(6) . ?
Pt6 Ir8 2.8734(6) . ?
Ir6 C61 1.856(13) . ?
Ir6 Ir13 2.6386(7) . ?
Ir6 Ir10 2.6417(6) . ?
Ir6 Ir8 2.6971(6) . ?
Ir6 Ir7 2.7325(6) . ?
Ir6 Ir9 2.7328(6) . ?
Ir7 C71 1.909(13) . ?
Ir7 Ir10 2.6418(7) . ?
Ir7 Ir11 2.6458(6) . ?
Ir7 Ir9 2.7048(6) . ?
Ir7 Ir8 2.7340(6) . ?
Ir8 C81 1.854(14) . ?
Ir8 Ir12 2.6399(7) . ?
Ir8 Ir11 2.6462(6) . ?
Ir8 Ir9 2.7412(6) . ?
Ir9 C91 1.922(17) . ?
Ir9 Ir12 2.6425(6) . ?
Ir9 Ir13 2.6468(6) . ?
Ir10 C102 1.845(15) . ?
Ir10 C101 1.860(14) . ?
Ir11 C111 1.848(15) . ?
Ir11 C112 1.859(13) . ?
Ir12 C121 1.809(14) . ?
Ir12 C122 1.868(17) . ?
Ir13 C131 1.871(14) . ?
Ir13 C132 1.914(16) . ?
P3 C32 1.874(14) . ?
P3 C36 1.906(18) . ?
P3 C27 1.954(17) . ?
P4 C46 1.881(19) . ?
P4 C40 1.888(19) . ?
P4 C50 1.97(2) . ?
P5 C55 1.888(16) . ?
P5 C64 1.93(2) . ?
P5 C59 1.98(2) . ?
P6 C77 1.906(16) . ?
P6 C68 1.909(18) . ?
P6 C73 1.925(19) . ?
O61 C61 1.153(14) . ?
O71 C71 1.090(13) . ?
O81 C81 1.151(14) . ?
O91 C91 1.113(16) . ?
O101 C101 1.132(15) . ?
O102 C102 1.133(15) . ?
O111 C111 1.142(15) . ?
O112 C112 1.146(14) . ?
O121 C121 1.181(15) . ?
O122 C122 1.116(17) . ?
O131 C131 1.138(14) . ?
O132 C132 1.109(16) . ?
C27 C28 1.43(2) . ?
C27 C30 1.565(19) . ?
C27 C29 1.61(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C34 1.506(18) . ?
C32 C35 1.54(3) . ?
C32 C33 1.55(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.47(3) . ?
C36 C37 1.50(4) . ?
C36 C39 1.55(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C44 1.37(3) . ?
C40 C45 1.56(2) . ?
C40 C43 1.81(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C49 1.46(2) . ?
C46 C48 1.51(3) . ?
C46 C47 1.83(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C54 1.41(3) . ?
C50 C52 1.61(3) . ?
C50 C53 1.85(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.52(2) . ?
C55 C57 1.53(3) . ?
C55 C58 1.551(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C63 1.45(3) . ?
C59 C62 1.56(3) . ?
C59 C60 1.57(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C67 1.33(4) . ?
C64 C65 1.51(2) . ?
C64 C66 1.64(4) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.27(3) . ?
C68 C72 1.502(18) . ?
C68 C70 1.87(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.40(3) . ?
C73 C75 1.51(2) . ?
C73 C76 1.86(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C79 1.35(3) . ?
C77 C80 1.59(2) . ?
C77 C78 2.00(5) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
