#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100680.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_4100680
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            'C64 H132 Ir6 O10 P4 Pt4'
_chemical_formula_weight         3119.14
_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                105.1190(10)
_cell_angle_beta                 99.9020(10)
_cell_angle_gamma                104.2220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5080(7)
_cell_length_b                   14.9767(9)
_cell_length_c                   23.6748(14)
_cell_measurement_temperature    100(2)
_cell_volume                     4016.0(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.579
_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               4100680
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
H2 H 0.580(8) 0.792(7) 0.264(2) 0.06(3) Uiso 1 1 d D . .
Pt1 Pt 0.467787(19) 0.396549(16) 0.200811(10) 0.01203(5) Uani 1 1 d . . .
Pt2 Pt 0.603342(19) 0.773989(17) 0.330620(10) 0.01383(5) Uani 1 1 d D . .
Pt3 Pt 0.261388(19) 0.666813(17) 0.176839(10) 0.01317(5) Uani 1 1 d . . .
Pt4 Pt 0.354633(19) 0.463152(16) 0.279846(9) 0.01182(5) Uani 1 1 d . . .
Ir1 Ir 0.369673(19) 0.647833(17) 0.288972(10) 0.01256(5) Uani 1 1 d . . .
Ir2 Ir 0.354237(19) 0.518752(16) 0.181396(9) 0.01155(5) Uani 1 1 d . . .
Ir3 Ir 0.544697(19) 0.579756(16) 0.268260(10) 0.01201(5) Uani 1 1 d . . .
Ir4 Ir 0.492174(19) 0.697469(17) 0.209687(10) 0.01289(5) Uani 1 1 d . . .
Ir5 Ir 0.50680(2) 0.622331(17) 0.374923(10) 0.01444(5) Uani 1 1 d . . .
Ir6 Ir 0.176143(19) 0.518526(17) 0.224713(10) 0.01341(5) Uani 1 1 d . . .
P1 P 0.56199(13) 0.33976(11) 0.13310(7) 0.0137(3) Uani 1 1 d . . .
P2 P 0.69791(13) 0.93068(12) 0.38841(7) 0.0148(3) Uani 1 1 d . . .
P3 P 0.16232(13) 0.76667(12) 0.15291(7) 0.0138(3) Uani 1 1 d . . .
P4 P 0.28189(13) 0.33261(12) 0.31321(7) 0.0140(3) Uani 1 1 d . . .
O11 O 0.2835(5) 0.7899(4) 0.3693(2) 0.0391(14) Uani 1 1 d . . .
O21 O 0.2464(4) 0.4569(4) 0.0479(2) 0.0262(11) Uani 1 1 d . . .
O31 O 0.8017(4) 0.6374(4) 0.3016(2) 0.0320(12) Uani 1 1 d . . .
O41 O 0.6179(5) 0.7187(4) 0.1157(2) 0.0330(12) Uani 1 1 d . . .
O51 O 0.6962(4) 0.5517(4) 0.4264(2) 0.0286(11) Uani 1 1 d . . .
O52 O 0.4136(5) 0.6790(4) 0.4837(2) 0.0326(12) Uani 1 1 d . . .
O61 O 0.0014(4) 0.3515(4) 0.1241(2) 0.0279(11) Uani 1 1 d . . .
O62 O 0.0247(4) 0.5530(4) 0.3089(2) 0.0283(11) Uani 1 1 d . . .
C1 C 0.4514(6) 0.2288(5) 0.0720(3) 0.0202(13) Uani 1 1 d . . .
C2 C 0.6798(5) 0.2978(5) 0.1710(3) 0.0182(13) Uani 1 1 d . . .
C3 C 0.6294(5) 0.4273(5) 0.0946(3) 0.0188(13) Uani 1 1 d . . .
C4 C 0.7320(6) 0.9451(5) 0.4742(3) 0.0215(14) Uani 1 1 d . . .
C5 C 0.8386(6) 0.9694(5) 0.3672(3) 0.0243(15) Uani 1 1 d . . .
C6 C 0.6147(6) 1.0176(5) 0.3762(3) 0.0237(14) Uani 1 1 d . . .
C7 C 0.2545(5) 0.8772(5) 0.1393(3) 0.0176(13) Uani 1 1 d . . .
C8 C 0.0502(5) 0.6913(5) 0.0789(3) 0.0170(13) Uani 1 1 d . . .
C9 C 0.0847(6) 0.8122(5) 0.2120(3) 0.0213(14) Uani 1 1 d . . .
C10 C 0.1446(5) 0.2417(5) 0.2568(3) 0.0200(13) Uani 1 1 d . . .
C11 C 0.3177(6) 0.7390(5) 0.3371(3) 0.0224(14) Uani 1 1 d . . .
C12 C 0.3873(5) 0.2625(5) 0.3248(3) 0.0191(13) Uani 1 1 d . . .
C13 C 0.2460(6) 0.3759(5) 0.3888(3) 0.0198(13) Uani 1 1 d . . .
C21 C 0.2874(5) 0.4822(5) 0.0996(3) 0.0169(13) Uani 1 1 d . . .
C31 C 0.7031(5) 0.6164(5) 0.2891(3) 0.0207(14) Uani 1 1 d . . .
C41 C 0.5695(6) 0.7100(5) 0.1522(3) 0.0205(14) Uani 1 1 d . . .
C51 C 0.6235(6) 0.5789(5) 0.4092(3) 0.0214(14) Uani 1 1 d . . .
C52 C 0.4475(6) 0.6554(5) 0.4422(3) 0.0211(14) Uani 1 1 d . . .
C61 C 0.0669(5) 0.4139(5) 0.1632(3) 0.0189(13) Uani 1 1 d . . .
C62 C 0.0818(5) 0.5400(5) 0.2769(3) 0.0167(12) Uani 1 1 d . . .
C63 C 0.4213(6) 0.1449(5) 0.0977(3) 0.0265(15) Uani 1 1 d . . .
H63A H 0.3991 0.1672 0.1354 0.040 Uiso 1 1 calc R . .
H63B H 0.4877 0.1221 0.1057 0.040 Uiso 1 1 calc R . .
H63C H 0.3578 0.0916 0.0683 0.040 Uiso 1 1 calc R . .
C64 C 0.4871(6) 0.1902(5) 0.0134(3) 0.0232(14) Uani 1 1 d . . .
H64A H 0.5618 0.1804 0.0236 0.035 Uiso 1 1 calc R . .
H64B H 0.4916 0.2373 -0.0087 0.035 Uiso 1 1 calc R . .
H64C H 0.4306 0.1282 -0.0119 0.035 Uiso 1 1 calc R . .
C65 C 0.3410(6) 0.2534(5) 0.0553(3) 0.0253(15) Uani 1 1 d . . .
H65A H 0.2842 0.1970 0.0242 0.038 Uiso 1 1 calc R . .
H65B H 0.3561 0.3085 0.0397 0.038 Uiso 1 1 calc R . .
H65C H 0.3120 0.2705 0.0913 0.038 Uiso 1 1 calc R . .
C66 C 0.7124(6) 0.3959(5) 0.0598(3) 0.0229(14) Uani 1 1 d . . .
H66A H 0.6768 0.3289 0.0329 0.034 Uiso 1 1 calc R . .
H66B H 0.7814 0.3996 0.0883 0.034 Uiso 1 1 calc R . .
H66C H 0.7325 0.4388 0.0358 0.034 Uiso 1 1 calc R . .
C67 C 0.5367(6) 0.4454(5) 0.0519(3) 0.0241(14) Uani 1 1 d . . .
H67A H 0.5714 0.4981 0.0371 0.036 Uiso 1 1 calc R . .
H67B H 0.4813 0.4635 0.0735 0.036 Uiso 1 1 calc R . .
H67C H 0.4981 0.3861 0.0175 0.036 Uiso 1 1 calc R . .
C68 C 0.6924(6) 0.5279(5) 0.1417(3) 0.0235(14) Uani 1 1 d . . .
H68A H 0.7549 0.5228 0.1708 0.035 Uiso 1 1 calc R . .
H68B H 0.6391 0.5511 0.1631 0.035 Uiso 1 1 calc R . .
H68C H 0.7232 0.5737 0.1213 0.035 Uiso 1 1 calc R . .
C69 C 0.7227(6) 0.2266(5) 0.1288(3) 0.0252(15) Uani 1 1 d . . .
H69A H 0.7881 0.2156 0.1522 0.038 Uiso 1 1 calc R . .
H69B H 0.7460 0.2536 0.0977 0.038 Uiso 1 1 calc R . .
H69C H 0.6617 0.1648 0.1094 0.038 Uiso 1 1 calc R . .
C70 C 0.6377(6) 0.2529(5) 0.2172(3) 0.0231(14) Uani 1 1 d . . .
H70A H 0.5728 0.1942 0.1962 0.035 Uiso 1 1 calc R . .
H70B H 0.6138 0.2997 0.2457 0.035 Uiso 1 1 calc R . .
H70C H 0.6993 0.2359 0.2393 0.035 Uiso 1 1 calc R . .
C71 C 0.7823(6) 0.3872(5) 0.2083(3) 0.0235(14) Uani 1 1 d . . .
H71A H 0.8357 0.3681 0.2346 0.035 Uiso 1 1 calc R . .
H71B H 0.7557 0.4365 0.2330 0.035 Uiso 1 1 calc R . .
H71C H 0.8208 0.4141 0.1809 0.035 Uiso 1 1 calc R . .
C72 C 0.6068(12) 1.0263(9) 0.3132(4) 0.072(4) Uani 1 1 d . . .
H72A H 0.5471 1.0557 0.3034 0.109 Uiso 1 1 calc R . .
H72B H 0.5883 0.9617 0.2837 0.109 Uiso 1 1 calc R . .
H72C H 0.6801 1.0673 0.3119 0.109 Uiso 1 1 calc R . .
C73 C 0.4870(8) 0.9646(7) 0.3682(5) 0.056(3) Uani 1 1 d . . .
H73A H 0.4736 0.9636 0.4076 0.084 Uiso 1 1 calc R . .
H73B H 0.4670 0.8978 0.3412 0.084 Uiso 1 1 calc R . .
H73C H 0.4397 0.9988 0.3507 0.084 Uiso 1 1 calc R . .
C74 C 0.6539(11) 1.1174(7) 0.4196(6) 0.089(5) Uani 1 1 d . . .
H74A H 0.7265 1.1535 0.4146 0.134 Uiso 1 1 calc R . .
H74B H 0.6643 1.1144 0.4609 0.134 Uiso 1 1 calc R . .
H74C H 0.5969 1.1504 0.4120 0.134 Uiso 1 1 calc R . .
C75 C 0.6188(8) 0.9253(8) 0.4915(4) 0.058(3) Uani 1 1 d . . .
H75A H 0.5622 0.8697 0.4597 0.086 Uiso 1 1 calc R . .
H75B H 0.5925 0.9827 0.4962 0.086 Uiso 1 1 calc R . .
H75C H 0.6288 0.9107 0.5298 0.086 Uiso 1 1 calc R . .
C76 C 0.7871(11) 0.8702(8) 0.4859(4) 0.062(3) Uani 1 1 d . . .
H76A H 0.8622 0.8837 0.4772 0.094 Uiso 1 1 calc R . .
H76B H 0.7390 0.8054 0.4598 0.094 Uiso 1 1 calc R . .
H76C H 0.7958 0.8732 0.5284 0.094 Uiso 1 1 calc R . .
C77 C 0.8071(8) 1.0453(6) 0.5155(3) 0.042(2) Uani 1 1 d . . .
H77A H 0.8233 1.0449 0.5574 0.063 Uiso 1 1 calc R . .
H77B H 0.7676 1.0933 0.5120 0.063 Uiso 1 1 calc R . .
H77C H 0.8788 1.0621 0.5035 0.063 Uiso 1 1 calc R . .
C78 C 0.9032(10) 1.0756(8) 0.3948(5) 0.087(5) Uani 1 1 d . . .
H78A H 0.8820 1.1019 0.4323 0.131 Uiso 1 1 calc R . .
H78B H 0.8846 1.1100 0.3664 0.131 Uiso 1 1 calc R . .
H78C H 0.9852 1.0841 0.4039 0.131 Uiso 1 1 calc R . .
C79 C 0.9160(9) 0.9153(11) 0.3877(7) 0.085(5) Uani 1 1 d . . .
H79A H 0.9851 0.9305 0.3733 0.127 Uiso 1 1 calc R . .
H79B H 0.8767 0.8453 0.3711 0.127 Uiso 1 1 calc R . .
H79C H 0.9366 0.9349 0.4319 0.127 Uiso 1 1 calc R . .
C80 C 0.8187(8) 0.9464(10) 0.2997(4) 0.073(4) Uani 1 1 d . . .
H80A H 0.8882 0.9786 0.2901 0.110 Uiso 1 1 calc R . .
H80B H 0.7563 0.9695 0.2843 0.110 Uiso 1 1 calc R . .
H80C H 0.7984 0.8760 0.2806 0.110 Uiso 1 1 calc R . .
C81 C 0.3638(6) 0.9285(5) 0.1915(3) 0.0265(15) Uani 1 1 d . . .
H81A H 0.4162 0.9774 0.1803 0.040 Uiso 1 1 calc R . .
H81B H 0.4005 0.8805 0.1989 0.040 Uiso 1 1 calc R . .
H81C H 0.3438 0.9601 0.2282 0.040 Uiso 1 1 calc R . .
C82 C 0.2982(6) 0.8441(5) 0.0828(3) 0.0264(15) Uani 1 1 d . . .
H82A H 0.2337 0.8150 0.0469 0.040 Uiso 1 1 calc R . .
H82B H 0.3370 0.7959 0.0872 0.040 Uiso 1 1 calc R . .
H82C H 0.3517 0.9002 0.0783 0.040 Uiso 1 1 calc R . .
C83 C 0.1959(6) 0.9537(5) 0.1321(3) 0.0218(14) Uani 1 1 d . . .
H83A H 0.2450 1.0025 0.1194 0.033 Uiso 1 1 calc R . .
H83B H 0.1821 0.9852 0.1708 0.033 Uiso 1 1 calc R . .
H83C H 0.1231 0.9222 0.1015 0.033 Uiso 1 1 calc R . .
C84 C 0.1052(6) 0.6297(5) 0.0373(3) 0.0219(14) Uani 1 1 d . . .
H84A H 0.1314 0.5860 0.0568 0.033 Uiso 1 1 calc R . .
H84B H 0.1702 0.6725 0.0297 0.033 Uiso 1 1 calc R . .
H84C H 0.0490 0.5913 -0.0011 0.033 Uiso 1 1 calc R . .
C85 C -0.0471(6) 0.6192(5) 0.0912(3) 0.0257(15) Uani 1 1 d . . .
H85A H -0.1003 0.5765 0.0527 0.039 Uiso 1 1 calc R . .
H85B H -0.0875 0.6552 0.1159 0.039 Uiso 1 1 calc R . .
H85C H -0.0155 0.5800 0.1127 0.039 Uiso 1 1 calc R . .
C86 C -0.0042(6) 0.7487(5) 0.0435(3) 0.0233(14) Uani 1 1 d . . .
H86A H -0.0665 0.7034 0.0093 0.035 Uiso 1 1 calc R . .
H86B H 0.0535 0.7865 0.0285 0.035 Uiso 1 1 calc R . .
H86C H -0.0342 0.7927 0.0702 0.035 Uiso 1 1 calc R . .
C87 C -0.0139(7) 0.8492(6) 0.1885(3) 0.0316(17) Uani 1 1 d . . .
H87A H -0.0737 0.7952 0.1573 0.047 Uiso 1 1 calc R . .
H87B H 0.0150 0.9004 0.1713 0.047 Uiso 1 1 calc R . .
H87C H -0.0454 0.8753 0.2221 0.047 Uiso 1 1 calc R . .
C88 C 0.0371(6) 0.7329(5) 0.2381(3) 0.0250(15) Uani 1 1 d . . .
H88A H 0.0997 0.7138 0.2575 0.037 Uiso 1 1 calc R . .
H88B H -0.0164 0.6765 0.2056 0.037 Uiso 1 1 calc R . .
H88C H -0.0027 0.7573 0.2681 0.037 Uiso 1 1 calc R . .
C89 C 0.1704(7) 0.8953(6) 0.2657(3) 0.0301(17) Uani 1 1 d . . .
H89A H 0.1340 0.9108 0.2990 0.045 Uiso 1 1 calc R . .
H89B H 0.1953 0.9528 0.2532 0.045 Uiso 1 1 calc R . .
H89C H 0.2365 0.8751 0.2793 0.045 Uiso 1 1 calc R . .
C90 C 0.1598(6) 0.2274(5) 0.1924(3) 0.0203(14) Uani 1 1 d . . .
H90A H 0.0849 0.1998 0.1634 0.030 Uiso 1 1 calc R . .
H90B H 0.2053 0.1831 0.1838 0.030 Uiso 1 1 calc R . .
H90C H 0.1990 0.2902 0.1888 0.030 Uiso 1 1 calc R . .
C91 C 0.0441(6) 0.2837(6) 0.2602(3) 0.0252(15) Uani 1 1 d . . .
H91A H 0.0649 0.3485 0.2558 0.038 Uiso 1 1 calc R . .
H91B H 0.0263 0.2882 0.2994 0.038 Uiso 1 1 calc R . .
H91C H -0.0228 0.2410 0.2277 0.038 Uiso 1 1 calc R . .
C92 C 0.1076(6) 0.1406(5) 0.2650(3) 0.0243(15) Uani 1 1 d . . .
H92A H 0.0380 0.0996 0.2338 0.037 Uiso 1 1 calc R . .
H92B H 0.0928 0.1477 0.3050 0.037 Uiso 1 1 calc R . .
H92C H 0.1684 0.1105 0.2615 0.037 Uiso 1 1 calc R . .
C93 C 0.3906(6) 0.1993(5) 0.2622(3) 0.0208(14) Uani 1 1 d . . .
H93A H 0.4075 0.2405 0.2368 0.031 Uiso 1 1 calc R . .
H93B H 0.3165 0.1496 0.2428 0.031 Uiso 1 1 calc R . .
H93C H 0.4500 0.1678 0.2675 0.031 Uiso 1 1 calc R . .
C94 C 0.5084(6) 0.3324(5) 0.3537(3) 0.0209(14) Uani 1 1 d . . .
H94A H 0.5126 0.3720 0.3946 0.031 Uiso 1 1 calc R . .
H94B H 0.5275 0.3749 0.3293 0.031 Uiso 1 1 calc R . .
H94C H 0.5625 0.2951 0.3557 0.031 Uiso 1 1 calc R . .
C95 C 0.3619(6) 0.1940(5) 0.3628(3) 0.0225(14) Uani 1 1 d . . .
H95A H 0.4113 0.1523 0.3594 0.034 Uiso 1 1 calc R . .
H95B H 0.2819 0.1537 0.3480 0.034 Uiso 1 1 calc R . .
H95C H 0.3764 0.2327 0.4053 0.034 Uiso 1 1 calc R . .
C96 C 0.3584(6) 0.4245(5) 0.4392(3) 0.0232(14) Uani 1 1 d . . .
H96A H 0.3448 0.4681 0.4742 0.035 Uiso 1 1 calc R . .
H96B H 0.4162 0.4619 0.4241 0.035 Uiso 1 1 calc R . .
H96C H 0.3851 0.3744 0.4513 0.035 Uiso 1 1 calc R . .
C97 C 0.1926(6) 0.4578(5) 0.3877(3) 0.0213(14) Uani 1 1 d . . .
H97A H 0.1172 0.4309 0.3592 0.032 Uiso 1 1 calc R . .
H97B H 0.2416 0.5067 0.3750 0.032 Uiso 1 1 calc R . .
H97C H 0.1852 0.4880 0.4283 0.032 Uiso 1 1 calc R . .
C98 C 0.1680(6) 0.3006(6) 0.4080(3) 0.0268(15) Uani 1 1 d . . .
H98A H 0.1608 0.3308 0.4487 0.040 Uiso 1 1 calc R . .
H98B H 0.2002 0.2473 0.4083 0.040 Uiso 1 1 calc R . .
H98C H 0.0926 0.2751 0.3795 0.040 Uiso 1 1 calc R . .
H1 H 0.576(6) 0.712(6) 0.392(3) 0.024(19) Uiso 1 1 d . . .
H3 H 0.412(6) 0.745(6) 0.180(3) 0.03(2) Uiso 1 1 d . . .
H4 H 0.143(6) 0.601(6) 0.186(3) 0.023(19) Uiso 1 1 d . . .
O1S O 0.7852(4) 0.0134(4) 0.0981(2) 0.0262(11) Uani 1 1 d . . .
C1S C 0.9104(7) 0.0771(6) 0.0437(3) 0.0344(18) Uani 1 1 d . . .
H1S1 H 0.8523 0.0528 0.0052 0.052 Uiso 1 1 calc R . .
H1S2 H 0.9858 0.0822 0.0358 0.052 Uiso 1 1 calc R . .
H1S3 H 0.9090 0.1412 0.0668 0.052 Uiso 1 1 calc R . .
C2S C 0.8860(6) 0.0079(5) 0.0793(3) 0.0274(15) Uani 1 1 d . . .
H2S1 H 0.8756 -0.0591 0.0540 0.033 Uiso 1 1 calc R . .
H2S2 H 0.9507 0.0259 0.1150 0.033 Uiso 1 1 calc R . .
C3S C 0.7552(6) -0.0485(5) 0.1329(3) 0.0264(15) Uani 1 1 d . . .
H3S1 H 0.8183 -0.0322 0.1691 0.032 Uiso 1 1 calc R . .
H3S2 H 0.7401 -0.1171 0.1086 0.032 Uiso 1 1 calc R . .
C4S C 0.6508(6) -0.0344(6) 0.1514(3) 0.0309(17) Uani 1 1 d . . .
H4S1 H 0.6685 0.0321 0.1784 0.046 Uiso 1 1 calc R . .
H4S2 H 0.6245 -0.0805 0.1725 0.046 Uiso 1 1 calc R . .
H4S3 H 0.5908 -0.0455 0.1154 0.046 Uiso 1 1 calc R . .
O2S O 0.9212(4) 0.3391(4) 0.4708(2) 0.0321(12) Uani 1 1 d . . .
C6S C 0.8405(8) 0.3708(8) 0.3821(3) 0.043(2) Uani 1 1 d . . .
H6S1 H 0.9176 0.3881 0.3760 0.065 Uiso 1 1 calc R . .
H6S2 H 0.7983 0.4107 0.3672 0.065 Uiso 1 1 calc R . .
H6S3 H 0.8010 0.3020 0.3598 0.065 Uiso 1 1 calc R . .
C7S C 0.8477(7) 0.3886(7) 0.4485(3) 0.0338(18) Uani 1 1 d . . .
H7S1 H 0.8784 0.4591 0.4707 0.041 Uiso 1 1 calc R . .
H7S2 H 0.7709 0.3641 0.4546 0.041 Uiso 1 1 calc R . .
C8S C 0.9293(7) 0.3488(6) 0.5323(3) 0.0334(18) Uani 1 1 d . . .
H8S1 H 0.8538 0.3174 0.5375 0.040 Uiso 1 1 calc R . .
H8S2 H 0.9532 0.4185 0.5562 0.040 Uiso 1 1 calc R . .
C9S C 1.0136(7) 0.3030(6) 0.5547(4) 0.0359(19) Uani 1 1 d . . .
H9S1 H 0.9914 0.2346 0.5299 0.054 Uiso 1 1 calc R . .
H9S2 H 1.0155 0.3071 0.5969 0.054 Uiso 1 1 calc R . .
H9S3 H 1.0893 0.3370 0.5520 0.054 Uiso 1 1 calc R . .
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 2.2610(16) . ?
Pt1 Ir3 2.6255(3) . ?
Pt1 Ir2 2.6589(3) . ?
Pt1 Pt4 2.6703(3) . ?
Pt2 P2 2.2766(16) . ?
Pt2 Ir3 2.7420(4) . ?
Pt2 Ir4 2.7532(3) . ?
Pt2 Ir5 2.8369(4) . ?
Pt2 Ir1 2.8997(3) . ?
Pt3 P3 2.2812(16) . ?
Pt3 Ir4 2.7457(4) . ?
Pt3 Ir2 2.7613(3) . ?
Pt3 Ir6 2.8140(3) . ?
Pt3 Ir1 2.8826(3) . ?
Pt4 P4 2.3351(16) . ?
Pt4 Ir2 2.6714(3) . ?
Pt4 Ir1 2.6741(4) . ?
Pt4 Ir3 2.6853(3) . ?
Pt4 Ir6 2.8014(3) . ?
Pt4 Ir5 2.8054(3) . ?
Ir1 C11 1.861(7) . ?
Ir1 Ir5 2.5991(3) . ?
Ir1 Ir6 2.6111(3) . ?
Ir1 Ir3 2.6977(3) . ?
Ir1 Ir2 2.7093(3) . ?
Ir1 Ir4 2.7534(3) . ?
Ir2 C21 1.848(6) . ?
Ir2 Ir6 2.6072(3) . ?
Ir2 Ir4 2.6434(4) . ?
Ir2 Ir3 2.6466(3) . ?
Ir3 C31 1.859(6) . ?
Ir3 Ir5 2.5939(3) . ?
Ir3 Ir4 2.6445(3) . ?
Ir4 C41 1.822(7) . ?
Ir5 C52 1.872(7) . ?
Ir5 C51 1.883(7) . ?
Ir6 C62 1.872(6) . ?
Ir6 C61 1.875(7) . ?
P1 C3 1.899(6) . ?
P1 C2 1.914(6) . ?
P1 C1 1.922(7) . ?
P2 C6 1.903(7) . ?
P2 C5 1.908(7) . ?
P2 C4 1.945(6) . ?
P3 C7 1.908(7) . ?
P3 C8 1.912(6) . ?
P3 C9 1.913(7) . ?
P4 C12 1.903(7) . ?
P4 C13 1.906(7) . ?
P4 C10 1.924(6) . ?
O11 C11 1.146(8) . ?
O21 C21 1.161(7) . ?
O31 C31 1.159(8) . ?
O41 C41 1.153(8) . ?
O51 C51 1.142(8) . ?
O52 C52 1.144(8) . ?
O61 C61 1.145(8) . ?
O62 C62 1.140(8) . ?
C1 C63 1.527(10) . ?
C1 C65 1.528(9) . ?
C1 C64 1.544(9) . ?
C2 C69 1.528(9) . ?
C2 C70 1.529(9) . ?
C2 C71 1.539(9) . ?
C3 C66 1.519(9) . ?
C3 C67 1.527(9) . ?
C3 C68 1.541(9) . ?
C4 C76 1.511(11) . ?
C4 C77 1.521(10) . ?
C4 C75 1.523(11) . ?
C5 C79 1.502(13) . ?
C5 C78 1.502(12) . ?
C5 C80 1.506(11) . ?
C6 C74 1.482(11) . ?
C6 C72 1.518(11) . ?
C6 C73 1.553(12) . ?
C7 C83 1.533(9) . ?
C7 C82 1.542(9) . ?
C7 C81 1.546(9) . ?
C8 C85 1.539(9) . ?
C8 C84 1.539(9) . ?
C8 C86 1.541(9) . ?
C9 C88 1.519(9) . ?
C9 C89 1.538(10) . ?
C9 C87 1.548(9) . ?
C10 C90 1.535(9) . ?
C10 C91 1.543(9) . ?
C10 C92 1.545(9) . ?
C12 C94 1.533(9) . ?
C12 C95 1.544(9) . ?
C12 C93 1.549(9) . ?
C13 C98 1.521(9) . ?
C13 C97 1.538(9) . ?
C13 C96 1.549(9) . ?
O1S C3S 1.419(8) . ?
O1S C2S 1.420(9) . ?
C1S C2S 1.506(10) . ?
C3S C4S 1.492(10) . ?
O2S C8S 1.409(9) . ?
O2S C7S 1.430(9) . ?
C6S C7S 1.508(10) . ?
C8S C9S 1.489(11) . ?
