# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address L.H.Tong ;Department of Inorganic, Analytical and Applied Chemistry University of Geneva, Sciences II 30, quai Ernest Ansermet, 1211 Geneva 4, Switzerland ; S.Clifford ;Department of Inorganic, Analytical and Applied Chemistry University of Geneva, Sciences II 30, quai Ernest Ansermet, 1211 Geneva 4, Switzerland ; A.Gomila ;Department of Inorganic, Analytical and Applied Chemistry University of Geneva, Sciences II 30, quai Ernest Ansermet, 1211 Geneva 4, Switzerland ; S.Duval ;Department of Inorganic, Analytical and Applied Chemistry University of Geneva, Sciences II 30, quai Ernest Ansermet, 1211 Geneva 4, Switzerland ; L.Guenee ;Crystallography Laboratory University of Geneva, 24, quai Ernest Ansermet, 1211 Geneva 4, Switzerland ; A.F.Williams ;Department of Inorganic, Analytical and Applied Chemistry University of Geneva, Sciences II 30, quai Ernest Ansermet, 1211 Geneva 4, Switzerland ; _publ_contact_author_address ;Department of Inorganic, Analytical and Applied Chemistry University of Geneva, Sciences II 30, quai Ernest Ansermet, 1211 Geneva 4, Switzerland ; _publ_contact_author_email Alan.Williams@unige.ch _publ_contact_author_fax '(+) 41 22 379 68 30' _publ_contact_author_phone '(+) 41 22 379 64 25' _publ_contact_author_name 'Alan F. Williams' data_loklink_final _database_code_depnum_ccdc_archive 'CCDC 862373' _audit_creation_method 'generated by CrystalMaker 2.3.5' _publ_section_comment ; Systematic name: tetrakis(3,5-di-tert-butylbenzoic acid)dirhodium(II) chloroform solvate Chemical formula (moiety): 2(C64 H96 O10 Rh2), 0.5 (C Cl3), 0.19 O Chemical formula (sum): C128.50 H192 Cl1.50 O20.19 Rh4 Chemical formula weight: 2524.68 ; _cell_length_a 18.0308(6) _cell_length_b 27.2458(7) _cell_length_c 28.0382(8) _cell_angle_alpha 90.0000(0) _cell_angle_beta 91.8600(20) _cell_angle_gamma 90.0000(0) loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1A C 1.0000 0.7807 0.2865 0.2379 . C1B C 1.0000 0.6923 0.5291 0.0748 . C1C C 0.5000 0.4672 0.3193 0.4229 0.1240 C1S C 1.0000 0.6384 0.4554 0.2996 . C2A C 1.0000 0.7937 0.2700 0.1882 . C2B C 1.0000 0.6615 0.5237 0.0249 . C2S C 1.0000 0.6429 0.4799 0.3380 0.1670 C3A C 1.0000 0.7765 0.2999 0.1499 . C3B C 1.0000 0.6648 0.5639 0.9943 . C3S C 1.0000 0.8592 0.1917 0.4106 . C4A C 1.0000 0.7857 0.2846 0.1031 . C4B C 1.0000 0.6373 0.5603 0.9472 . C4S C 1.0000 0.8927 0.2228 0.4401 0.1340 C5A C 1.0000 0.8135 0.2377 0.0971 . C5B C 1.0000 0.6076 0.5155 0.9326 . C5S C 1.0000 0.6093 0.4117 0.1727 . C6A C 1.0000 0.8316 0.2061 0.1348 . C6B C 1.0000 0.6024 0.4753 0.9627 . C6S C 1.0000 0.5872 0.3615 0.1845 0.0830 C7A C 1.0000 0.8215 0.2228 0.1810 . C7B C 1.0000 0.6306 0.4800 0.0093 . C7S C 1.0000 0.8484 0.6560 0.0764 . C8A C 1.0000 0.8621 0.1551 0.1251 0.0770 C8B C 1.0000 0.5710 0.4263 0.9438 . C8S C 1.0000 0.8735 0.6983 0.0548 0.2400 C9A C 1.0000 0.8172 0.1285 0.0884 0.1740 C9B C 1.0000 0.5350 0.3981 0.9840 . C10A C 1.0000 0.9374 0.1625 0.1114 0.2260 C10B C 1.0000 0.5088 0.4351 0.9064 . C11A C 1.0000 0.8726 0.1244 0.1693 0.1460 C11B C 1.0000 0.6319 0.3970 0.9230 . C12A C 1.0000 0.7617 0.3161 0.0605 0.0790 C12B C 1.0000 0.6415 0.6039 0.9127 0.0635 C13A C 1.0000 0.6871 0.2993 0.0429 0.1750 C13B C 1.0000 0.5763 0.6263 0.9093 0.3020 C14A C 1.0000 0.8147 0.3129 0.0215 0.1950 C14B C 1.0000 0.7043 0.6364 0.9243 0.1420 C15A C 1.0000 0.7578 0.3694 0.0704 0.0930 C15B C 1.0000 0.6864 0.5880 0.8709 0.2250 C16A C 1.0000 0.7307 0.3415 0.4129 . C16B C 1.0000 0.8127 0.5501 0.2456 . C17A C 1.0000 0.7192 0.3578 0.4625 . C17B C 1.0000 0.8466 0.5614 0.2939 . C18A C 1.0000 0.7395 0.3281 0.5006 . C18B C 1.0000 0.8746 0.6094 0.3006 . C19A C 1.0000 0.7296 0.3429 0.5475 . C19B C 1.0000 0.9067 0.6232 0.3444 . C20A C 1.0000 0.6986 0.3886 0.5545 . C20B C 1.0000 0.9081 0.5882 0.3805 . C21A C 1.0000 0.6778 0.4199 0.5173 . C21B C 1.0000 0.8817 0.5403 0.3746 . C22A C 1.0000 0.6891 0.4039 0.4708 . C22B C 1.0000 0.8514 0.5279 0.3298 . C23A C 1.0000 0.6415 0.4694 0.5290 . C23B C 1.0000 0.8872 0.5047 0.4167 0.0612 C24A C 1.0000 0.6273 0.5002 0.4843 . C24B C 1.0000 0.8549 0.5274 0.4598 0.1110 C25A C 1.0000 0.6953 0.4984 0.5628 . C25B C 1.0000 0.8478 0.4574 0.4066 0.0860 C26A C 1.0000 0.5698 0.4602 0.5541 . C26B C 1.0000 0.9681 0.4925 0.4280 0.1010 C27A C 1.0000 0.7553 0.3110 0.5901 0.0790 C27B C 1.0000 0.9380 0.6749 0.3504 0.0810 C28A C 1.0000 0.7053 0.2747 0.5994 0.2830 C28B C 1.0000 0.0106 0.6790 0.3216 0.1590 C29A C 1.0000 0.8259 0.2803 0.5798 0.1550 C29B C 1.0000 0.8885 0.7120 0.3286 0.1400 C30A C 1.0000 0.7841 0.3400 0.6310 0.1390 C30B C 1.0000 0.9686 0.6847 0.4011 0.1540 C31A C 1.0000 0.8905 0.3476 0.3347 . C31B C 1.0000 0.8738 0.4994 0.1313 . C32A C 1.0000 0.9676 0.3668 0.3412 . C32B C 1.0000 0.9442 0.4763 0.1160 . C33A C 1.0000 0.0124 0.3488 0.3774 . C33B C 1.0000 0.9954 0.5035 0.0907 . C34A C 1.0000 0.0834 0.3677 0.3862 . C34B C 1.0000 0.0608 0.4814 0.0762 . C35A C 1.0000 0.1061 0.4048 0.3561 . C35B C 1.0000 0.0727 0.4335 0.0879 . C36A C 1.0000 0.0618 0.4227 0.3186 . C36B C 1.0000 0.0220 0.4048 0.1127 . C37A C 1.0000 0.9922 0.4041 0.3120 . C37B C 1.0000 0.9570 0.4274 0.1263 . C38A C 1.0000 0.0897 0.4657 0.2867 0.0930 C38B C 1.0000 0.0385 0.3500 0.1212 0.0870 C39A C 1.0000 0.1657 0.4491 0.2665 0.1320 C39B C 1.0000 0.9757 0.3248 0.1461 0.1250 C40A C 1.0000 0.1030 0.5107 0.3167 0.1450 C40B C 1.0000 0.0476 0.3250 0.0748 0.1590 C41A C 1.0000 0.0380 0.4786 0.2470 0.1140 C41B C 1.0000 0.1105 0.3445 0.1501 0.1080 C42A C 1.0000 0.1311 0.3495 0.4281 0.0703 C42B C 1.0000 0.1179 0.5092 0.0468 . C43A C 1.0000 0.0881 0.3524 0.4719 0.1250 C43B C 1.0000 0.1430 0.4776 0.0046 . C44A C 1.0000 0.1569 0.2982 0.4187 0.1240 C44B C 1.0000 0.1856 0.5205 0.0804 . C45A C 1.0000 0.2012 0.3795 0.4369 0.1210 C45B C 1.0000 0.0865 0.5572 0.0262 . C46A C 1.0000 0.6204 0.2804 0.3142 . C46B C 1.0000 0.6286 0.5774 0.1914 . C47A C 1.0000 0.5418 0.2624 0.3066 . C47B C 1.0000 0.5573 0.5967 0.2097 . C48A C 1.0000 0.4868 0.2960 0.2920 . C48B C 1.0000 0.5064 0.5629 0.2268 . C49A C 1.0000 0.4138 0.2811 0.2847 . C49B C 1.0000 0.4389 0.5781 0.2441 . C50A C 1.0000 0.3975 0.2331 0.2942 . C50B C 1.0000 0.4231 0.6279 0.2422 . C51A C 1.0000 0.4501 0.1985 0.3096 . C51B C 1.0000 0.4721 0.6630 0.2255 . C52A C 1.0000 0.5230 0.2144 0.3151 . C52B C 1.0000 0.5395 0.6464 0.2092 . C53A C 1.0000 0.4241 0.1476 0.3236 0.0910 C53B C 1.0000 0.4512 0.7169 0.2235 0.0621 C54A C 1.0000 0.3750 0.1527 0.3712 0.1740 C54B C 1.0000 0.5165 0.7505 0.2352 0.0970 C55A C 1.0000 0.3668 0.1271 0.2864 0.1050 C55B C 1.0000 0.4249 0.7306 0.1751 0.1700 C56A C 1.0000 0.4845 0.1122 0.3292 0.1200 C56B C 1.0000 0.3945 0.7301 0.2596 0.1070 C57A C 1.0000 0.3515 0.3161 0.2686 . C57B C 1.0000 0.3829 0.5410 0.2618 0.0613 C58A C 1.0000 0.3790 0.3672 0.2612 . C58B C 1.0000 0.4217 0.5053 0.2988 0.1370 C59A C 1.0000 0.2903 0.3148 0.3052 . C59B C 1.0000 0.3548 0.5100 0.2243 0.1540 C60A C 1.0000 0.3181 0.2981 0.2204 . C60B C 1.0000 0.3226 0.5619 0.2918 0.0970 Cl1A Cl 0.5000 0.3998 0.2871 0.4390 0.2550 Cl2A Cl 0.5000 0.5334 0.3158 0.4597 0.2550 Cl3A Cl 0.5000 0.4539 0.3788 0.4153 0.2550 H1S1 H 1.0000 0.6219 0.4780 0.2738 0.1430 H1S2 H 1.0000 0.5987 0.4306 0.3030 0.1430 H2S1 H 1.0000 0.5935 0.4830 0.3513 0.2000 H2S2 H 1.0000 0.6627 0.5126 0.3315 0.2000 H2S3 H 1.0000 0.6760 0.4630 0.3611 0.2000 H3A H 1.0000 0.7578 0.3319 0.1555 0.0670 H3B H 1.0000 0.6858 0.5939 0.0055 0.0520 H3S1 H 1.0000 0.8227 0.1743 0.4302 0.1680 H3S2 H 1.0000 0.8974 0.1671 0.4031 0.1680 H4S1 H 1.0000 0.8812 0.2143 0.4730 0.1610 H4S2 H 1.0000 0.8755 0.2562 0.4331 0.1610 H4S3 H 1.0000 0.9465 0.2209 0.4362 0.1610 H5A H 1.0000 0.8208 0.2265 0.0655 0.0870 H5B H 1.0000 0.5898 0.5123 0.9005 0.0630 H5S1 H 1.0000 0.5984 0.4178 0.1384 0.0800 H5S2 H 1.0000 0.5795 0.4351 0.1912 0.0800 H6S1 H 1.0000 0.5335 0.3578 0.1789 0.1000 H6S2 H 1.0000 0.6000 0.3548 0.2181 0.1000 H6S3 H 1.0000 0.6133 0.3383 0.1642 0.1000 H7A H 1.0000 0.8336 0.2023 0.2075 0.0660 H7B H 1.0000 0.6285 0.4529 0.0305 0.0500 H7S1 H 1.0000 0.8881 0.6313 0.0726 0.1650 H7S2 H 1.0000 0.8056 0.6446 0.0563 0.1650 H8S1 H 1.0000 0.8593 0.6977 0.0207 0.2880 H8S2 H 1.0000 0.9276 0.7001 0.0585 0.2880 H8S3 H 1.0000 0.8513 0.7270 0.0698 0.2880 H9A1 H 1.0000 0.7644 0.1318 0.0951 0.2080 H9A2 H 1.0000 0.8309 0.0937 0.0888 0.2080 H9A3 H 1.0000 0.8264 0.1423 0.0569 0.2080 H9B1 H 1.0000 0.4964 0.4185 0.9979 0.1040 H9B2 H 1.0000 0.5727 0.3899 0.0086 0.1040 H9B3 H 1.0000 0.5127 0.3679 0.9712 0.1040 H10A H 1.0000 0.9419 0.1539 0.0777 0.2720 H10B H 1.0000 0.9706 0.1418 0.1310 0.2720 H10C H 1.0000 0.9510 0.1971 0.1162 0.2720 H10D H 1.0000 0.4731 0.4586 0.9189 0.1160 H10E H 1.0000 0.4836 0.4040 0.8991 0.1160 H10F H 1.0000 0.5299 0.4484 0.8773 0.1160 H11A H 1.0000 0.8247 0.1106 0.1780 0.1750 H11B H 1.0000 0.8924 0.1449 0.1954 0.1750 H11C H 1.0000 0.9074 0.0977 0.1631 0.1750 H11D H 1.0000 0.6160 0.3628 0.9194 0.1360 H11E H 1.0000 0.6761 0.3986 0.9442 0.1360 H11F H 1.0000 0.6435 0.4104 0.8916 0.1360 H11S H 1.0000 0.7310 0.4460 0.2770 0.0600 H13A H 1.0000 0.6847 0.2634 0.0444 0.2100 H13B H 1.0000 0.6785 0.3101 0.0099 0.2100 H13C H 1.0000 0.6489 0.3133 0.0630 0.2100 H13D H 1.0000 0.5386 0.6059 0.9241 0.3620 H13E H 1.0000 0.5624 0.6315 0.8756 0.3620 H13F H 1.0000 0.5795 0.6581 0.9256 0.3620 H14A H 1.0000 0.8230 0.2783 0.0136 0.2340 H14B H 1.0000 0.8618 0.3280 0.0318 0.2340 H14C H 1.0000 0.7944 0.3301 0.9934 0.2340 H14D H 1.0000 0.7509 0.6183 0.9211 0.1700 H14E H 1.0000 0.7007 0.6481 0.9572 0.1700 H14F H 1.0000 0.7033 0.6644 0.9025 0.1700 H15A H 1.0000 0.7516 0.3874 0.0402 0.1120 H15B H 1.0000 0.8038 0.3799 0.0870 0.1120 H15C H 1.0000 0.7156 0.3761 0.0905 0.1120 H15D H 1.0000 0.7051 0.5547 0.8764 0.2700 H15E H 1.0000 0.7282 0.6105 0.8673 0.2700 H15F H 1.0000 0.6549 0.5886 0.8417 0.2700 H18A H 1.0000 0.7608 0.2968 0.4947 0.0590 H18B H 1.0000 0.8715 0.6323 0.2752 0.0750 H20A H 1.0000 0.6911 0.3991 0.5863 0.0660 H20B H 1.0000 0.9282 0.5974 0.4110 0.0750 H22A H 1.0000 0.6761 0.4246 0.4446 0.0560 H22B H 1.0000 0.8338 0.4955 0.3242 0.0610 H22S H 1.0000 0.8210 0.1860 0.3530 0.0700 H24A H 1.0000 0.6743 0.5057 0.4684 0.1300 H24B H 1.0000 0.6060 0.5319 0.4932 0.1300 H24C H 1.0000 0.5927 0.4829 0.4626 0.1300 H24D H 1.0000 0.8885 0.5529 0.4725 0.1330 H24E H 1.0000 0.8481 0.5022 0.4841 0.1330 H24F H 1.0000 0.8067 0.5422 0.4510 0.1330 H25A H 1.0000 0.7039 0.4799 0.5924 0.1080 H25B H 1.0000 0.6736 0.5304 0.5701 0.1080 H25C H 1.0000 0.7426 0.5033 0.5472 0.1080 H25D H 1.0000 0.8714 0.4405 0.3802 0.1040 H25E H 1.0000 0.7958 0.4640 0.3978 0.1040 H25F H 1.0000 0.8505 0.4366 0.4351 0.1040 H26A H 1.0000 0.5809 0.4477 0.5863 0.1200 H26B H 1.0000 0.5401 0.4359 0.5361 0.1200 H26C H 1.0000 0.5418 0.4909 0.5561 0.1200 H26D H 1.0000 0.9931 0.4849 0.3983 0.1220 H26E H 1.0000 0.9711 0.4640 0.4493 0.1220 H26F H 1.0000 0.9924 0.5206 0.4437 0.1220 H28A H 1.0000 0.7064 0.2498 0.5742 0.3400 H28B H 1.0000 0.6553 0.2888 0.6004 0.3400 H28C H 1.0000 0.7182 0.2595 0.6303 0.3400 H28D H 1.0000 0.0525 0.6661 0.3408 0.1910 H28E H 1.0000 0.0198 0.7135 0.3139 0.1910 H28F H 1.0000 0.0049 0.6600 0.2920 0.1910 H29A H 1.0000 0.8643 0.3019 0.5676 0.1860 H29B H 1.0000 0.8135 0.2550 0.5561 0.1860 H29C H 1.0000 0.8443 0.2647 0.6094 0.1860 H29D H 1.0000 0.9177 0.7407 0.3196 0.1680 H29E H 1.0000 0.8514 0.7218 0.3515 0.1680 H29F H 1.0000 0.8635 0.6982 0.3001 0.1680 H30A H 1.0000 0.8291 0.3574 0.6220 0.1670 H30B H 1.0000 0.7958 0.3180 0.6579 0.1670 H30C H 1.0000 0.7465 0.3638 0.6403 0.1670 H30D H 1.0000 0.9994 0.6569 0.4118 0.1850 H30E H 1.0000 0.9273 0.6887 0.4226 0.1850 H30F H 1.0000 0.9987 0.7147 0.4013 0.1850 H33A H 1.0000 0.9948 0.3231 0.3969 0.0610 H33B H 1.0000 0.9858 0.5370 0.0833 0.0590 H33S H 1.0000 0.6930 0.4160 0.2080 0.0560 H35A H 1.0000 0.1540 0.4186 0.3615 0.0840 H35B H 1.0000 0.1178 0.4187 0.0788 0.0790 H37A H 1.0000 0.9603 0.4167 0.2873 0.0720 H37B H 1.0000 0.9211 0.4092 0.1430 0.0680 H39A H 1.0000 0.2014 0.4431 0.2929 0.1580 H39B H 1.0000 0.1848 0.4749 0.2459 0.1580 H39C H 1.0000 0.1586 0.4189 0.2479 0.1580 H39D H 1.0000 0.9719 0.3381 0.1784 0.1500 H39E H 1.0000 0.9855 0.2894 0.1480 0.1500 H39F H 1.0000 0.9290 0.3305 0.1281 0.1500 H40A H 1.0000 0.1330 0.5020 0.3453 0.1740 H40B H 1.0000 0.0554 0.5242 0.3263 0.1740 H40C H 1.0000 0.1294 0.5353 0.2982 0.1740 H40D H 1.0000 0.0550 0.2898 0.0801 0.1910 H40E H 1.0000 0.0908 0.3387 0.0591 0.1910 H40F H 1.0000 0.0030 0.3302 0.0544 0.1910 H41A H 1.0000 0.0282 0.4496 0.2272 0.1370 H41B H 1.0000 0.0599 0.5044 0.2277 0.1370 H41C H 1.0000 0.9913 0.4905 0.2598 0.1370 H41D H 1.0000 0.1070 0.3625 0.1802 0.1300 H41E H 1.0000 0.1515 0.3579 0.1320 0.1300 H41F H 1.0000 0.1197 0.3097 0.1568 0.1300 H43A H 1.0000 0.1193 0.3662 0.4978 0.1500 H43B H 1.0000 0.0718 0.3194 0.4808 0.1500 H43C H 1.0000 0.0447 0.3735 0.4662 0.1500 H43D H 1.0000 0.1844 0.4939 0.9892 0.1160 H43E H 1.0000 0.1016 0.4736 0.9815 0.1160 H43F H 1.0000 0.1591 0.4453 0.0164 0.1160 H44A H 1.0000 0.1897 0.2982 0.3915 0.1480 H44B H 1.0000 0.1138 0.2772 0.4115 0.1480 H44C H 1.0000 0.1839 0.2856 0.4470 0.1480 H44D H 1.0000 0.2276 0.5307 0.0614 0.1230 H44E H 1.0000 0.1991 0.4910 0.0987 0.1230 H44F H 1.0000 0.1729 0.5470 0.1023 0.1230 H44S H 1.0000 0.8220 0.6730 0.1390 0.0680 H45A H 1.0000 0.2345 0.3749 0.4103 0.1450 H45B H 1.0000 0.2262 0.3687 0.4666 0.1450 H45C H 1.0000 0.1882 0.4143 0.4394 0.1450 H45D H 1.0000 0.1241 0.5732 0.0070 0.1090 H45E H 1.0000 0.0730 0.5790 0.0523 0.1090 H45F H 1.0000 0.0425 0.5501 0.0060 0.1090 H48A H 1.0000 0.4997 0.3294 0.2871 0.0520 H48B H 1.0000 0.5181 0.5290 0.2265 0.0490 H50A H 1.0000 0.3474 0.2227 0.2901 0.0820 H50B H 1.0000 0.3763 0.6386 0.2528 0.0610 H52A H 1.0000 0.5604 0.1917 0.3250 0.0740 H52B H 1.0000 0.5741 0.6694 0.1975 0.0510 H54A H 1.0000 0.3382 0.1789 0.3664 0.2090 H54B H 1.0000 0.4078 0.1608 0.3987 0.2090 H54C H 1.0000 0.3496 0.1216 0.3771 0.2090 H54D H 1.0000 0.5371 0.7427 0.2671 0.1170 H54E H 1.0000 0.4999 0.7847 0.2344 0.1170 H54F H 1.0000 0.5549 0.7458 0.2116 0.1170 H55A H 1.0000 0.3239 0.1492 0.2840 0.1260 H55B H 1.0000 0.3505 0.0945 0.2963 0.1260 H55C H 1.0000 0.3896 0.1248 0.2552 0.1260 H55D H 1.0000 0.4145 0.7659 0.1739 0.2040 H55E H 1.0000 0.3795 0.7123 0.1667 0.2040 H55F H 1.0000 0.4632 0.7226 0.1523 0.2040 H56A H 1.0000 0.4651 0.0812 0.3413 0.1440 H56B H 1.0000 0.5223 0.1251 0.3518 0.1440 H56C H 1.0000 0.5067 0.1066 0.2982 0.1440 H56D H 1.0000 0.4125 0.7199 0.2915 0.1280 H56E H 1.0000 0.3477 0.7132 0.2516 0.1280 H56F H 1.0000 0.3864 0.7656 0.2592 0.1280 H58A H 1.0000 0.3394 0.3870 0.2461 0.1010 H58B H 1.0000 0.4218 0.3664 0.2405 0.1010 H58C H 1.0000 0.3938 0.3816 0.2920 0.1010 H58D H 1.0000 0.4459 0.5245 0.3244 0.1640 H58E H 1.0000 0.4590 0.4856 0.2828 0.1640 H58F H 1.0000 0.3845 0.4836 0.3123 0.1640 H59A H 1.0000 0.2730 0.2810 0.3090 0.1180 H59B H 1.0000 0.2488 0.3355 0.2941 0.1180 H59C H 1.0000 0.3100 0.3271 0.3359 0.1180 H59D H 1.0000 0.3180 0.4874 0.2369 0.1840 H59E H 1.0000 0.3957 0.4911 0.2112 0.1840 H59F H 1.0000 0.3316 0.5301 0.1990 0.1840 H60A H 1.0000 0.2973 0.2652 0.2244 0.1090 H60B H 1.0000 0.3570 0.2970 0.1968 0.1090 H60C H 1.0000 0.2788 0.3206 0.2095 0.1090 H60D H 1.0000 0.3450 0.5815 0.3179 0.1160 H60E H 1.0000 0.2935 0.5351 0.3051 0.1160 H60F H 1.0000 0.2900 0.5829 0.2719 0.1160 O1A O 1.0000 0.7543 0.3291 0.2438 . O1B O 1.0000 0.7233 0.5697 0.0846 . O1S O 1.0000 0.7022 0.4306 0.2844 . O1W O 0.1880 0.8512 0.4148 0.2304 0.0790 O2A O 1.0000 0.7970 0.2565 0.2713 . O2B O 1.0000 0.6861 0.4934 0.1031 . O2S O 1.0000 0.8225 0.2010 0.3682 . O3A O 1.0000 0.7191 0.3726 0.3796 . O3B O 1.0000 0.8209 0.5836 0.2151 . O3S O 1.0000 0.6865 0.4206 0.1829 . O4A O 1.0000 0.7516 0.2975 0.4069 . O4B O 1.0000 0.7779 0.5100 0.2379 . O4S O 1.0000 0.8254 0.6516 0.1255 . O5A O 1.0000 0.8785 0.3043 0.3496 . O5B O 1.0000 0.8662 0.5453 0.1257 . O6A O 1.0000 0.8425 0.3761 0.3158 . O6B O 1.0000 0.8263 0.4708 0.1489 . O7A O 1.0000 0.6691 0.2498 0.3291 . O7B O 1.0000 0.6761 0.6070 0.1756 . O8A O 1.0000 0.6313 0.3254 0.3059 . O8B O 1.0000 0.6358 0.5312 0.1931 . Rh1 Rh 1.0000 0.7358 0.3529 0.3109 . Rh2 Rh 1.0000 0.7757 0.2749 0.3399 . Rh3 Rh 1.0000 0.7734 0.5784 0.1495 . Rh4 Rh 1.0000 0.7299 0.4990 0.1707 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1A 0.0470 0.0400 0.0420 -0.0040 0.0010 0.0000 C1B 0.0340 0.0390 0.0300 -0.0003 0.0045 0.0014 C1C . . . . . . C1S 0.1750 0.0950 0.0910 0.0290 0.0480 0.0750 C2A 0.0630 0.0440 0.0440 -0.0070 -0.0010 0.0040 C2B 0.0380 0.0470 0.0320 -0.0010 0.0003 0.0010 C2S . . . . . . C3A 0.0800 0.0450 0.0420 -0.0030 0.0000 0.0110 C3B 0.0500 0.0430 0.0380 0.0010 0.0020 -0.0010 C3S 0.2330 0.0650 0.1170 -0.0030 -0.1080 -0.0040 C4A 0.1020 0.0460 0.0450 -0.0040 -0.0010 0.0110 C4B 0.0640 0.0520 0.0370 0.0050 -0.0030 0.0030 C4S . . . . . . C5A 0.1140 0.0610 0.0430 -0.0080 0.0050 0.0200 C5B 0.0610 0.0610 0.0340 0.0000 -0.0070 0.0000 C5S 0.0520 0.0660 0.0830 0.0060 -0.0080 -0.0120 C6A 0.0960 0.0560 0.0520 -0.0120 -0.0010 0.0120 C6B 0.0450 0.0590 0.0380 0.0010 -0.0050 -0.0060 C6S . . . . . . C7A 0.0690 0.0520 0.0450 -0.0090 -0.0010 0.0080 C7B 0.0430 0.0460 0.0360 0.0010 0.0012 -0.0020 C7S 0.1880 0.0940 0.1370 0.0190 0.0860 -0.0190 C8A . . . . . . C8B 0.0650 0.0670 0.0500 -0.0090 -0.0090 -0.0220 C8S . . . . . . C9A . . . . . . C9B 0.1010 0.0910 0.0670 0.0000 -0.0100 -0.0480 C10A . . . . . . C10B 0.0960 0.1150 0.0780 -0.0070 -0.0370 -0.0370 C11A . . . . . . C11B 0.1030 0.0830 0.1570 -0.0520 0.0320 -0.0220 C12A . . . . . . C12B . . . . . . C13A . . . . . . C13B . . . . . . C14A . . . . . . C14B . . . . . . C15A . . . . . . C15B . . . . . . C16A 0.0380 0.0330 0.0420 -0.0010 -0.0004 -0.0024 C16B 0.0380 0.0580 0.0350 -0.0100 -0.0018 0.0050 C17A 0.0430 0.0440 0.0390 0.0010 0.0070 -0.0010 C17B 0.0500 0.0640 0.0370 -0.0120 -0.0050 0.0010 C18A 0.0640 0.0390 0.0440 0.0030 0.0040 0.0020 C18B 0.0740 0.0670 0.0470 0.0020 -0.0120 -0.0090 C19A 0.0730 0.0490 0.0410 0.0030 0.0040 -0.0010 C19B 0.0850 0.0590 0.0590 -0.0080 -0.0100 -0.0140 C20A 0.0700 0.0520 0.0440 -0.0060 0.0140 -0.0060 C20B 0.0750 0.0670 0.0440 -0.0070 -0.0140 -0.0040 C21A 0.0520 0.0470 0.0510 -0.0040 0.0100 0.0050 C21B 0.0560 0.0540 0.0460 -0.0120 -0.0010 -0.0020 C22A 0.0510 0.0430 0.0470 0.0040 0.0070 0.0060 C22B 0.0550 0.0500 0.0470 -0.0070 -0.0050 0.0000 C23A 0.0870 0.0620 0.0630 -0.0110 0.0160 0.0190 C23B . . . . . . C24A 0.1690 0.0720 0.0840 0.0020 0.0200 0.0690 C24B . . . . . . C25A 0.1160 0.0510 0.1040 -0.0180 0.0180 0.0020 C25B . . . . . . C26A 0.0810 0.1110 0.1090 -0.0250 0.0260 0.0320 C26B . . . . . . C27A . . . . . . C27B . . . . . . C28A . . . . . . C28B . . . . . . C29A . . . . . . C29B . . . . . . C30A . . . . . . C30B . . . . . . C31A 0.0380 0.0410 0.0500 -0.0080 0.0030 -0.0050 C31B 0.0350 0.0400 0.0370 -0.0060 0.0055 0.0050 C32A 0.0390 0.0480 0.0570 -0.0060 0.0060 -0.0030 C32B 0.0350 0.0460 0.0490 0.0010 0.0110 0.0050 C33A 0.0410 0.0490 0.0620 -0.0060 0.0020 -0.0050 C33B 0.0430 0.0430 0.0620 0.0010 0.0150 0.0060 C34A 0.0460 0.0660 0.0640 -0.0110 -0.0030 -0.0050 C34B 0.0480 0.0520 0.0730 0.0060 0.0250 0.0030 C35A 0.0410 0.0870 0.0830 -0.0040 0.0030 -0.0190 C35B 0.0430 0.0520 0.1050 0.0010 0.0310 0.0130 C36A 0.0500 0.0850 0.0910 0.0150 0.0090 -0.0190 C36B 0.0510 0.0460 0.1090 0.0100 0.0300 0.0090 C37A 0.0390 0.0650 0.0750 0.0070 0.0020 -0.0070 C37B 0.0440 0.0480 0.0800 0.0090 0.0210 0.0080 C38A . . . . . . C38B . . . . . . C39A . . . . . . C39B . . . . . . C40A . . . . . . C40B . . . . . . C41A . . . . . . C41B . . . . . . C42A . . . . . . C42B 0.0500 0.0660 0.1020 0.0100 0.0360 0.0030 C43A . . . . . . C43B 0.0780 0.1110 0.1040 0.0090 0.0540 0.0290 C44A . . . . . . C44B 0.0660 0.0800 0.1620 -0.0020 0.0300 -0.0120 C45A . . . . . . C45B 0.0750 0.0750 0.1260 0.0360 0.0490 0.0040 C46A 0.0400 0.0370 0.0410 0.0010 -0.0007 -0.0037 C46B 0.0320 0.0400 0.0330 -0.0022 0.0041 0.0045 C47A 0.0420 0.0420 0.0480 0.0090 -0.0070 -0.0040 C47B 0.0340 0.0430 0.0340 -0.0036 0.0057 0.0046 C48A 0.0450 0.0390 0.0470 0.0070 -0.0020 -0.0080 C48B 0.0370 0.0440 0.0430 -0.0070 0.0055 0.0030 C49A 0.0390 0.0490 0.0620 0.0160 -0.0090 -0.0060 C49B 0.0360 0.0490 0.0530 -0.0050 0.0130 0.0020 C50A 0.0460 0.0580 0.0990 0.0290 -0.0170 -0.0190 C50B 0.0400 0.0530 0.0600 -0.0060 0.0170 0.0070 C51A 0.0560 0.0490 0.1180 0.0260 -0.0280 -0.0160 C51B 0.0410 0.0450 0.0570 0.0000 0.0110 0.0070 C52A 0.0520 0.0410 0.0910 0.0120 -0.0220 -0.0060 C52B 0.0370 0.0430 0.0480 -0.0010 0.0080 0.0030 C53A . . . . . . C53B . . . . . . C54A . . . . . . C54B . . . . . . C55A . . . . . . C55B . . . . . . C56A . . . . . . C56B . . . . . . C57A 0.0470 0.0560 0.0850 0.0190 -0.0090 0.0020 C57B . . . . . . C58A 0.0670 0.0570 0.1280 0.0240 -0.0220 0.0050 C58B . . . . . . C59A 0.0610 0.1000 0.1340 0.0200 0.0160 0.0160 C59B . . . . . . C60A 0.0900 0.0760 0.1030 0.0250 -0.0460 -0.0020 C60B . . . . . . Cl1A . . . . . . Cl2A . . . . . . Cl3A . . . . . . H1S1 . . . . . . H1S2 . . . . . . H2S1 . . . . . . H2S2 . . . . . . H2S3 . . . . . . H3A . . . . . . H3B . . . . . . H3S1 . . . . . . H3S2 . . . . . . H4S1 . . . . . . H4S2 . . . . . . H4S3 . . . . . . H5A . . . . . . H5B . . . . . . H5S1 . . . . . . H5S2 . . . . . . H6S1 . . . . . . H6S2 . . . . . . H6S3 . . . . . . H7A . . . . . . H7B . . . . . . H7S1 . . . . . . H7S2 . . . . . . H8S1 . . . . . . H8S2 . . . . . . H8S3 . . . . . . H9A1 . . . . . . H9A2 . . . . . . H9A3 . . . . . . H9B1 . . . . . . H9B2 . . . . . . H9B3 . . . . . . H10A . . . . . . H10B . . . . . . H10C . . . . . . H10D . . . . . . H10E . . . . . . H10F . . . . . . H11A . . . . . . H11B . . . . . . H11C . . . . . . H11D . . . . . . H11E . . . . . . H11F . . . . . . H11S . . . . . . H13A . . . . . . H13B . . . . . . H13C . . . . . . H13D . . . . . . H13E . . . . . . H13F . . . . . . H14A . . . . . . H14B . . . . . . H14C . . . . . . H14D . . . . . . H14E . . . . . . H14F . . . . . . H15A . . . . . . H15B . . . . . . H15C . . . . . . H15D . . . . . . H15E . . . . . . H15F . . . . . . H18A . . . . . . H18B . . . . . . H20A . . . . . . H20B . . . . . . H22A . . . . . . H22B . . . . . . H22S . . . . . . H24A . . . . . . H24B . . . . . . H24C . . . . . . H24D . . . . . . H24E . . . . . . H24F . . . . . . H25A . . . . . . H25B . . . . . . H25C . . . . . . H25D . . . . . . H25E . . . . . . H25F . . . . . . H26A . . . . . . H26B . . . . . . H26C . . . . . . H26D . . . . . . H26E . . . . . . H26F . . . . . . H28A . . . . . . H28B . . . . . . H28C . . . . . . H28D . . . . . . H28E . . . . . . H28F . . . . . . H29A . . . . . . H29B . . . . . . H29C . . . . . . H29D . . . . . . H29E . . . . . . H29F . . . . . . H30A . . . . . . H30B . . . . . . H30C . . . . . . H30D . . . . . . H30E . . . . . . H30F . . . . . . H33A . . . . . . H33B . . . . . . H33S . . . . . . H35A . . . . . . H35B . . . . . . H37A . . . . . . H37B . . . . . . H39A . . . . . . H39B . . . . . . H39C . . . . . . H39D . . . . . . H39E . . . . . . H39F . . . . . . H40A . . . . . . H40B . . . . . . H40C . . . . . . H40D . . . . . . H40E . . . . . . H40F . . . . . . H41A . . . . . . H41B . . . . . . H41C . . . . . . H41D . . . . . . H41E . . . . . . H41F . . . . . . H43A . . . . . . H43B . . . . . . H43C . . . . . . H43D . . . . . . H43E . . . . . . H43F . . . . . . H44A . . . . . . H44B . . . . . . H44C . . . . . . H44D . . . . . . H44E . . . . . . H44F . . . . . . H44S . . . . . . H45A . . . . . . H45B . . . . . . H45C . . . . . . H45D . . . . . . H45E . . . . . . H45F . . . . . . H48A . . . . . . H48B . . . . . . H50A . . . . . . H50B . . . . . . H52A . . . . . . H52B . . . . . . H54A . . . . . . H54B . . . . . . H54C . . . . . . H54D . . . . . . H54E . . . . . . H54F . . . . . . H55A . . . . . . H55B . . . . . . H55C . . . . . . H55D . . . . . . H55E . . . . . . H55F . . . . . . H56A . . . . . . H56B . . . . . . H56C . . . . . . H56D . . . . . . H56E . . . . . . H56F . . . . . . H58A . . . . . . H58B . . . . . . H58C . . . . . . H58D . . . . . . H58E . . . . . . H58F . . . . . . H59A . . . . . . H59B . . . . . . H59C . . . . . . H59D . . . . . . H59E . . . . . . H59F . . . . . . H60A . . . . . . H60B . . . . . . H60C . . . . . . H60D . . . . . . H60E . . . . . . H60F . . . . . . O1A 0.0580 0.0400 0.0379 -0.0026 0.0008 0.0001 O1B 0.0449 0.0398 0.0324 -0.0012 -0.0019 -0.0041 O1S 0.0540 0.0400 0.0540 0.0092 0.0022 -0.0014 O1W . . . . . . O2A 0.0540 0.0420 0.0430 -0.0072 0.0023 0.0051 O2B 0.0442 0.0380 0.0294 0.0004 -0.0012 -0.0051 O2S 0.0770 0.0380 0.0590 -0.0034 -0.0130 0.0090 O3A 0.0496 0.0346 0.0367 -0.0001 0.0050 0.0018 O3B 0.0460 0.0520 0.0429 -0.0074 -0.0075 -0.0049 O3S 0.0457 0.0490 0.0450 0.0114 0.0016 -0.0045 O4A 0.0490 0.0349 0.0374 0.0010 0.0033 0.0011 O4B 0.0458 0.0500 0.0300 -0.0038 -0.0021 0.0026 O4S 0.0610 0.0400 0.0690 -0.0030 0.0080 -0.0093 O5A 0.0365 0.0420 0.0560 -0.0004 -0.0020 -0.0029 O5B 0.0323 0.0399 0.0530 -0.0012 0.0128 0.0003 O6A 0.0365 0.0380 0.0530 0.0028 0.0025 -0.0055 O6B 0.0337 0.0394 0.0424 -0.0002 0.0099 0.0031 O7A 0.0360 0.0341 0.0520 0.0039 -0.0054 -0.0032 O7B 0.0334 0.0370 0.0441 -0.0032 0.0095 0.0055 O8A 0.0381 0.0352 0.0488 0.0073 -0.0042 -0.0053 O8B 0.0304 0.0414 0.0448 0.0005 0.0099 0.0051 Rh1 0.0359 0.0305 0.0359 0.0009 0.0010 -0.0022 Rh2 0.0369 0.0299 0.0387 -0.0007 -0.0004 -0.0007 Rh3 0.0296 0.0342 0.0337 -0.0046 0.0030 0.0005 Rh4 0.0299 0.0358 0.0261 -0.0013 0.0035 0.0020 data_lokbox _database_code_depnum_ccdc_archive 'CCDC 862374' #TrackingRef '- rh4box.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; tetrakis{Dirhodium tris(3,5-di-tert-butylbenzoate)isonicotinate} ; _chemical_name_common ;tetrakis(Dirhodium tris(3,5-di-tert- butylbenzoate)isonicotinate) ; _chemical_melting_point ? _chemical_formula_moiety 'C208 H280 N4 O36 Rh8, 1.5(C7 H8), 0.5 H2O' _chemical_formula_sum 'C59 H78 N O9.50 Rh2' _chemical_formula_weight 1159.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I a -3 d' _symmetry_space_group_name_Hall '-I 4BD 2AB 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' 'x, -y, -z+1/2' '-x+1/2, y, -z' 'z, x, y' 'y, z, x' '-z, -x+1/2, y' '-y+1/2, z, -x' 'z, -x, -y+1/2' '-y, -z+1/2, x' '-z+1/2, x, -y' 'y, -z, -x+1/2' '-y+1/4, -x+1/4, -z+1/4' 'y+3/4, x+1/4, -z+1/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, x+3/4, z+1/4' '-x+1/4, -z+1/4, -y+1/4' '-z+1/4, -y+1/4, -x+1/4' 'x+3/4, z+1/4, -y+1/4' '-z+1/4, y+3/4, x+1/4' 'x+1/4, -z+1/4, y+3/4' 'z+3/4, y+1/4, -x+1/4' '-x+1/4, z+3/4, y+1/4' 'z+1/4, -y+1/4, x+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1, y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'y+1/2, z+1/2, x+1/2' '-z+1/2, -x+1, y+1/2' '-y+1, z+1/2, -x+1/2' 'z+1/2, -x+1/2, -y+1' '-y+1/2, -z+1, x+1/2' '-z+1, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x+1' '-y+3/4, -x+3/4, -z+3/4' 'y+5/4, x+3/4, -z+3/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, x+5/4, z+3/4' '-x+3/4, -z+3/4, -y+3/4' '-z+3/4, -y+3/4, -x+3/4' 'x+5/4, z+3/4, -y+3/4' '-z+3/4, y+5/4, x+3/4' 'x+3/4, -z+3/4, y+5/4' 'z+5/4, y+3/4, -x+3/4' '-x+3/4, z+5/4, y+3/4' 'z+3/4, -y+3/4, x+5/4' '-x, -y, -z' 'x, y-1/2, -z' '-x, y, z-1/2' 'x-1/2, -y, z' '-z, -x, -y' '-y, -z, -x' 'z, x-1/2, -y' 'y-1/2, -z, x' '-z, x, y-1/2' 'y, z-1/2, -x' 'z-1/2, -x, y' '-y, z, x-1/2' 'y-1/4, x-1/4, z-1/4' '-y-3/4, -x-1/4, z-1/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, -x-3/4, -z-1/4' 'x-1/4, z-1/4, y-1/4' 'z-1/4, y-1/4, x-1/4' '-x-3/4, -z-1/4, y-1/4' 'z-1/4, -y-3/4, -x-1/4' '-x-1/4, z-1/4, -y-3/4' '-z-3/4, -y-1/4, x-1/4' 'x-1/4, -z-3/4, -y-1/4' '-z-1/4, y-1/4, -x-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-y+1/2, -z+1/2, -x+1/2' 'z+1/2, x, -y+1/2' 'y, -z+1/2, x+1/2' '-z+1/2, x+1/2, y' 'y+1/2, z, -x+1/2' 'z, -x+1/2, y+1/2' '-y+1/2, z+1/2, x' 'y+1/4, x+1/4, z+1/4' '-y-1/4, -x+1/4, z+1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, -x-1/4, -z+1/4' 'x+1/4, z+1/4, y+1/4' 'z+1/4, y+1/4, x+1/4' '-x-1/4, -z+1/4, y+1/4' 'z+1/4, -y-1/4, -x+1/4' '-x+1/4, z+1/4, -y-1/4' '-z-1/4, -y+1/4, x+1/4' 'x+1/4, -z-1/4, -y+1/4' '-z+1/4, y+1/4, -x-1/4' _cell_length_a 59.616(3) _cell_length_b 59.616(3) _cell_length_c 59.616(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 211879(17) _cell_formula_units_Z 96 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 15699 _cell_measurement_theta_min 0.91 _cell_measurement_theta_max 19.87 _exptl_crystal_description prism _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.872 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 58080 _exptl_absorpt_coefficient_mu 0.409 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8307 _exptl_absorpt_correction_T_max 0.8912 _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 128659 _diffrn_reflns_av_R_equivalents 0.2164 _diffrn_reflns_av_sigmaI/netI 0.0879 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_h_max 55 _diffrn_reflns_limit_k_min -57 _diffrn_reflns_limit_k_max 54 _diffrn_reflns_limit_l_min -57 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_theta_min 0.84 _diffrn_reflns_theta_max 20.41 _reflns_number_total 8666 _reflns_number_gt 4558 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SIR97 ' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics diamond _computing_publication_material SHELX_ACTA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8666 _refine_ls_number_parameters 596 _refine_ls_number_restraints 59 _refine_ls_R_factor_all 0.1837 _refine_ls_R_factor_gt 0.1141 _refine_ls_wR_factor_ref 0.2877 _refine_ls_wR_factor_gt 0.2640 _refine_ls_goodness_of_fit_ref 1.427 _refine_ls_restrained_S_all 1.428 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 Rh1 Rh 0.38794(2) 0.46423(2) 0.65025(2) 0.0917(5) Uani 1 1 d . . . Rh2 Rh 0.39631(2) 0.42663(2) 0.63934(2) 0.0917(5) Uani 1 1 d . . . O1 O 0.42811(19) 0.4326(2) 0.64860(17) 0.096(3) Uani 1 1 d . . . O2 O 0.3638(2) 0.4228(2) 0.63130(18) 0.102(3) Uani 1 1 d . . . O3 O 0.35552(19) 0.4581(2) 0.64245(17) 0.097(3) Uani 1 1 d . . . O4 O 0.4202(2) 0.46867(19) 0.65807(17) 0.100(3) Uani 1 1 d . . . O5 O 0.38194(18) 0.4528(2) 0.68151(16) 0.095(3) Uani 1 1 d . . . O6 O 0.38920(18) 0.41732(17) 0.67120(17) 0.091(3) Uani 1 1 d . . . O7 O 0.40230(18) 0.4386(2) 0.60803(16) 0.099(3) Uani 1 1 d . . . O8 O 0.39421(19) 0.47415(18) 0.61893(19) 0.099(3) Uani 1 1 d . . . N1 N 0.3816(2) 0.4983(2) 0.6604(3) 0.087(4) Uani 1 1 d . . . C1 C 0.4626(4) 0.4754(3) 0.6748(3) 0.103(5) Uani 1 1 d . . . H1 H 0.4514 0.4866 0.6762 0.124 Uiso 1 1 calc R . . C2 C 0.4835(4) 0.4795(3) 0.6827(3) 0.115(6) Uani 1 1 d . A . C3 C 0.4992(3) 0.4622(4) 0.6818(3) 0.113(6) Uani 1 1 d . . . H3 H 0.5137 0.4647 0.6879 0.136 Uiso 1 1 calc R . . C4 C 0.4945(4) 0.4417(4) 0.6724(3) 0.110(6) Uani 1 1 d . . . C5 C 0.4731(4) 0.4390(3) 0.6638(3) 0.102(5) Uani 1 1 d . . . H5 H 0.4694 0.4252 0.6567 0.123 Uiso 1 1 calc R . . C6 C 0.4572(3) 0.4555(3) 0.6650(3) 0.087(5) Uani 1 1 d . . . C7 C 0.4342(3) 0.4513(4) 0.6565(3) 0.094(5) Uani 1 1 d . . . C8 C 0.3498(4) 0.4390(4) 0.6354(3) 0.098(5) Uani 1 1 d . . . C9 C 0.3260(4) 0.4350(4) 0.6312(3) 0.106(5) Uani 1 1 d . . . C10 C 0.3199(4) 0.4170(5) 0.6192(4) 0.151(9) Uani 1 1 d . B . H10 H 0.3312 0.4078 0.6128 0.181 Uiso 1 1 calc R . . C11 C 0.2976(6) 0.4115(4) 0.6159(4) 0.179(11) Uani 1 1 d D . . C12 C 0.2806(4) 0.4265(5) 0.6246(5) 0.154(9) Uani 1 1 d . B . H12 H 0.2652 0.4239 0.6217 0.184 Uiso 1 1 calc R . . C13 C 0.2871(5) 0.4443(4) 0.6371(4) 0.122(6) Uani 1 1 d . . . C14 C 0.3099(4) 0.4485(3) 0.6400(3) 0.112(6) Uani 1 1 d . B . H14 H 0.3144 0.4612 0.6485 0.134 Uiso 1 1 calc R . . C15 C 0.3998(3) 0.4600(4) 0.6046(3) 0.094(5) Uani 1 1 d . . . C16 C 0.3839(3) 0.4321(3) 0.6852(3) 0.089(5) Uani 1 1 d . . . C17 C 0.4042(3) 0.4678(4) 0.5810(3) 0.100(5) Uani 1 1 d . . . C18 C 0.4038(3) 0.4526(3) 0.5641(3) 0.121(6) Uani 1 1 d . . . H18 H 0.4014 0.4371 0.5669 0.146 Uiso 1 1 calc R . . C19 C 0.4071(4) 0.4610(5) 0.5419(3) 0.141(8) Uani 1 1 d D C . C20 C 0.4114(4) 0.4844(5) 0.5394(4) 0.141(8) Uani 1 1 d . . . H20 H 0.4144 0.4899 0.5248 0.169 Uiso 1 1 calc R . . C21 C 0.4113(4) 0.4992(5) 0.5562(4) 0.125(7) Uani 1 1 d . D . C22 C 0.4078(3) 0.4905(4) 0.5773(4) 0.113(6) Uani 1 1 d . . . H22 H 0.4079 0.5005 0.5898 0.135 Uiso 1 1 calc R . . C23 C 0.3746(3) 0.5129(3) 0.6464(3) 0.092(5) Uani 1 1 d . . . H23 H 0.3724 0.5086 0.6312 0.110 Uiso 1 1 calc R . . C24 C 0.3698(2) 0.5352(3) 0.6529(3) 0.089(5) Uani 1 1 d . . . H24 H 0.3652 0.5459 0.6420 0.107 Uiso 1 1 calc R . . C25 C 0.3781(3) 0.4244(3) 0.7087(3) 0.089(5) Uani 1 1 d . . . C26 C 0.3711(3) 0.4392(3) 0.7244(3) 0.098(5) Uani 1 1 d . . . H26 H 0.3700 0.4547 0.7208 0.118 Uiso 1 1 calc R . . C27 C 0.3843(3) 0.5046(3) 0.6816(3) 0.094(5) Uani 1 1 d . . . H27 H 0.3902 0.4941 0.6920 0.113 Uiso 1 1 calc R . . C28 C 0.4900(4) 0.5022(4) 0.6942(4) 0.153(9) Uani 1 1 d D . . C29A C 0.4691(5) 0.5126(9) 0.7062(8) 0.140(6) Uiso 0.44(3) 1 d PD A 1 H29A H 0.4674 0.5283 0.7017 0.210 Uiso 0.44 1 calc P A 1 H29B H 0.4711 0.5117 0.7225 0.210 Uiso 0.44 1 calc P A 1 H29C H 0.4556 0.5042 0.7020 0.210 Uiso 0.44 1 calc P A 1 C30A C 0.4974(9) 0.5181(8) 0.6750(6) 0.140(6) Uiso 0.44(3) 1 d PD A 1 H30A H 0.4841 0.5249 0.6681 0.210 Uiso 0.44 1 calc P A 1 H30B H 0.5056 0.5096 0.6636 0.210 Uiso 0.44 1 calc P A 1 H30C H 0.5070 0.5299 0.6810 0.210 Uiso 0.44 1 calc P A 1 C31A C 0.5082(7) 0.4981(8) 0.7125(7) 0.140(6) Uiso 0.44(3) 1 d PD A 1 H31A H 0.5071 0.5098 0.7240 0.210 Uiso 0.44 1 calc P A 1 H31B H 0.5231 0.4986 0.7056 0.210 Uiso 0.44 1 calc P A 1 H31C H 0.5059 0.4834 0.7194 0.210 Uiso 0.44 1 calc P A 1 C29B C 0.4707(6) 0.5185(7) 0.6944(8) 0.140(6) Uiso 0.56(3) 1 d PD A 2 H29D H 0.4744 0.5313 0.7042 0.210 Uiso 0.56 1 calc P A 2 H29E H 0.4572 0.5110 0.7001 0.210 Uiso 0.56 1 calc P A 2 H29F H 0.4679 0.5239 0.6792 0.210 Uiso 0.56 1 calc P A 2 C30B C 0.5101(7) 0.5120(7) 0.6816(7) 0.140(6) Uiso 0.56(3) 1 d PD A 2 H30D H 0.5083 0.5092 0.6655 0.210 Uiso 0.56 1 calc P A 2 H30E H 0.5239 0.5049 0.6869 0.210 Uiso 0.56 1 calc P A 2 H30F H 0.5109 0.5282 0.6843 0.210 Uiso 0.56 1 calc P A 2 C31B C 0.4953(8) 0.4961(6) 0.7207(6) 0.140(6) Uiso 0.56(3) 1 d PD A 2 H31D H 0.5028 0.5089 0.7278 0.210 Uiso 0.56 1 calc P A 2 H31E H 0.5051 0.4829 0.7214 0.210 Uiso 0.56 1 calc P A 2 H31F H 0.4812 0.4929 0.7285 0.210 Uiso 0.56 1 calc P A 2 C32 C 0.5120(3) 0.4230(3) 0.6716(4) 0.134(7) Uani 1 1 d D . . C33 C 0.5324(4) 0.4312(4) 0.6580(5) 0.189(11) Uani 1 1 d D . . H33B H 0.5422 0.4184 0.6545 0.283 Uiso 1 1 calc R . . H33C H 0.5408 0.4423 0.6667 0.283 Uiso 1 1 calc R . . H33A H 0.5273 0.4380 0.6439 0.283 Uiso 1 1 calc R . . C34 C 0.5193(5) 0.4179(4) 0.6958(4) 0.197(13) Uani 1 1 d D . . H34A H 0.5104 0.4054 0.7017 0.296 Uiso 1 1 calc R . . H34C H 0.5170 0.4312 0.7052 0.296 Uiso 1 1 calc R . . H34B H 0.5353 0.4138 0.6960 0.296 Uiso 1 1 calc R . . C35 C 0.5032(3) 0.4016(3) 0.6599(5) 0.187(12) Uani 1 1 d D . . H35B H 0.4891 0.3970 0.6668 0.281 Uiso 1 1 calc R . . H35C H 0.5143 0.3895 0.6615 0.281 Uiso 1 1 calc R . . H35A H 0.5008 0.4047 0.6440 0.281 Uiso 1 1 calc R . . C36A C 0.2901(6) 0.3877(5) 0.6070(7) 0.202(9) Uiso 0.58(2) 1 d PD B 1 C37A C 0.2898(8) 0.3928(8) 0.5811(7) 0.202(9) Uiso 0.58(2) 1 d PD B 1 H37A H 0.2763 0.3863 0.5744 0.303 Uiso 0.58 1 calc P B 1 H37B H 0.3031 0.3862 0.5741 0.303 Uiso 0.58 1 calc P B 1 H37C H 0.2898 0.4090 0.5788 0.303 Uiso 0.58 1 calc P B 1 C38A C 0.2662(6) 0.3803(8) 0.6140(8) 0.202(9) Uiso 0.58(2) 1 d PD B 1 H38A H 0.2575 0.3763 0.6006 0.303 Uiso 0.58 1 calc P B 1 H38B H 0.2588 0.3926 0.6220 0.303 Uiso 0.58 1 calc P B 1 H38C H 0.2672 0.3672 0.6239 0.303 Uiso 0.58 1 calc P B 1 C39A C 0.3069(7) 0.3679(7) 0.6100(8) 0.202(9) Uiso 0.58(2) 1 d PD B 1 H39A H 0.3008 0.3571 0.6208 0.303 Uiso 0.58 1 calc P B 1 H39B H 0.3212 0.3737 0.6155 0.303 Uiso 0.58 1 calc P B 1 H39C H 0.3092 0.3604 0.5955 0.303 Uiso 0.58 1 calc P B 1 C36B C 0.2911(9) 0.3977(9) 0.5944(7) 0.202(9) Uiso 0.42(2) 1 d PD B 2 C37B C 0.3003(10) 0.4035(11) 0.5700(9) 0.202(9) Uiso 0.42(2) 1 d PD B 2 H37D H 0.3125 0.4145 0.5712 0.303 Uiso 0.42 1 calc P B 2 H37E H 0.2882 0.4098 0.5609 0.303 Uiso 0.42 1 calc P B 2 H37F H 0.3060 0.3898 0.5629 0.303 Uiso 0.42 1 calc P B 2 C38B C 0.2652(9) 0.3964(11) 0.5924(11) 0.202(9) Uiso 0.42(2) 1 d PD B 2 H38D H 0.2609 0.3813 0.5876 0.303 Uiso 0.42 1 calc P B 2 H38E H 0.2599 0.4074 0.5814 0.303 Uiso 0.42 1 calc P B 2 H38F H 0.2584 0.3996 0.6070 0.303 Uiso 0.42 1 calc P B 2 C39B C 0.3013(10) 0.3741(11) 0.5986(11) 0.202(9) Uiso 0.42(2) 1 d PD B 2 H39D H 0.2989 0.3699 0.6143 0.303 Uiso 0.42 1 calc P B 2 H39E H 0.3174 0.3745 0.5954 0.303 Uiso 0.42 1 calc P B 2 H39F H 0.2940 0.3632 0.5888 0.303 Uiso 0.42 1 calc P B 2 C40 C 0.2698(4) 0.4607(5) 0.6470(4) 0.161(10) Uani 1 1 d D B . C41 C 0.2464(4) 0.4562(5) 0.6380(6) 0.254(17) Uani 1 1 d D . . H41B H 0.2403 0.4700 0.6314 0.381 Uiso 1 1 calc R B . H41C H 0.2367 0.4513 0.6503 0.381 Uiso 1 1 calc R . . H41A H 0.2471 0.4445 0.6265 0.381 Uiso 1 1 calc R . . C42 C 0.2729(5) 0.4850(4) 0.6380(5) 0.212(14) Uani 1 1 d D . . H42A H 0.2679 0.4857 0.6223 0.318 Uiso 1 1 calc R B . H42C H 0.2887 0.4892 0.6389 0.318 Uiso 1 1 calc R . . H42B H 0.2639 0.4953 0.6470 0.318 Uiso 1 1 calc R . . C43 C 0.2706(4) 0.4580(5) 0.6726(4) 0.211(13) Uani 1 1 d D . . H43B H 0.2626 0.4705 0.6797 0.317 Uiso 1 1 calc R B . H43C H 0.2863 0.4580 0.6777 0.317 Uiso 1 1 calc R . . H43A H 0.2635 0.4439 0.6769 0.317 Uiso 1 1 calc R . . C44 C 0.4073(4) 0.4442(4) 0.5209(4) 0.192(11) Uiso 1 1 d D . . C45A C 0.4011(7) 0.4200(5) 0.5284(7) 0.187(9) Uiso 0.61(2) 1 d PD C 1 H45A H 0.4029 0.4097 0.5158 0.281 Uiso 0.61 1 calc P C 1 H45B H 0.3855 0.4197 0.5336 0.281 Uiso 0.61 1 calc P C 1 H45C H 0.4110 0.4154 0.5407 0.281 Uiso 0.61 1 calc P C 1 C46A C 0.3900(6) 0.4539(7) 0.5032(7) 0.187(9) Uiso 0.61(2) 1 d PD C 1 H46A H 0.3892 0.4439 0.4902 0.281 Uiso 0.61 1 calc P C 1 H46B H 0.3949 0.4688 0.4984 0.281 Uiso 0.61 1 calc P C 1 H46C H 0.3751 0.4549 0.5102 0.281 Uiso 0.61 1 calc P C 1 C47A C 0.4319(5) 0.4452(7) 0.5100(7) 0.187(9) Uiso 0.61(2) 1 d PD C 1 H47A H 0.4425 0.4508 0.5212 0.281 Uiso 0.61 1 calc P C 1 H47B H 0.4317 0.4553 0.4971 0.281 Uiso 0.61 1 calc P C 1 H47C H 0.4363 0.4302 0.5052 0.281 Uiso 0.61 1 calc P C 1 C45B C 0.4188(10) 0.4216(8) 0.5262(10) 0.187(9) Uiso 0.39(2) 1 d PD C 2 H45D H 0.4123 0.4152 0.5399 0.281 Uiso 0.39 1 calc P C 2 H45E H 0.4349 0.4241 0.5284 0.281 Uiso 0.39 1 calc P C 2 H45F H 0.4166 0.4112 0.5137 0.281 Uiso 0.39 1 calc P C 2 C46B C 0.3807(5) 0.4414(11) 0.5198(11) 0.187(9) Uiso 0.39(2) 1 d PD C 2 H46D H 0.3769 0.4254 0.5194 0.281 Uiso 0.39 1 calc P C 2 H46E H 0.3749 0.4487 0.5063 0.281 Uiso 0.39 1 calc P C 2 H46F H 0.3739 0.4482 0.5331 0.281 Uiso 0.39 1 calc P C 2 C47B C 0.4142(11) 0.4532(10) 0.4964(7) 0.187(9) Uiso 0.39(2) 1 d PD C 2 H47D H 0.4305 0.4551 0.4957 0.281 Uiso 0.39 1 calc P C 2 H47E H 0.4069 0.4677 0.4936 0.281 Uiso 0.39 1 calc P C 2 H47F H 0.4094 0.4424 0.4850 0.281 Uiso 0.39 1 calc P C 2 C48 C 0.4164(4) 0.5231(4) 0.5517(3) 0.140(7) Uani 1 1 d D . . C49A C 0.3971(6) 0.5388(8) 0.5571(8) 0.158(7) Uiso 0.416(16) 1 d PD D 1 H49A H 0.3829 0.5310 0.5547 0.237 Uiso 0.42 1 calc P D 1 H49B H 0.3979 0.5520 0.5473 0.237 Uiso 0.42 1 calc P D 1 H49C H 0.3982 0.5436 0.5728 0.237 Uiso 0.42 1 calc P D 1 C50A C 0.4257(8) 0.5256(8) 0.5278(5) 0.158(7) Uiso 0.416(16) 1 d PD D 1 H50A H 0.4415 0.5213 0.5276 0.237 Uiso 0.42 1 calc P D 1 H50B H 0.4242 0.5412 0.5229 0.237 Uiso 0.42 1 calc P D 1 H50C H 0.4172 0.5159 0.5175 0.237 Uiso 0.42 1 calc P D 1 C51A C 0.4356(6) 0.5291(9) 0.5685(7) 0.158(7) Uiso 0.416(16) 1 d PD D 1 H51A H 0.4313 0.5243 0.5837 0.237 Uiso 0.42 1 calc P D 1 H51B H 0.4381 0.5453 0.5685 0.237 Uiso 0.42 1 calc P D 1 H51C H 0.4494 0.5214 0.5640 0.237 Uiso 0.42 1 calc P D 1 C49B C 0.3990(6) 0.5313(7) 0.5347(6) 0.158(7) Uiso 0.584(16) 1 d PD D 2 H49D H 0.4008 0.5230 0.5206 0.237 Uiso 0.58 1 calc P D 2 H49E H 0.4013 0.5474 0.5319 0.237 Uiso 0.58 1 calc P D 2 H49F H 0.3839 0.5289 0.5407 0.237 Uiso 0.58 1 calc P D 2 C50B C 0.4402(5) 0.5261(6) 0.5434(7) 0.158(7) Uiso 0.584(16) 1 d PD D 2 H50D H 0.4498 0.5144 0.5499 0.237 Uiso 0.58 1 calc P D 2 H50E H 0.4458 0.5408 0.5479 0.237 Uiso 0.58 1 calc P D 2 H50F H 0.4405 0.5249 0.5270 0.237 Uiso 0.58 1 calc P D 2 C51B C 0.4107(7) 0.5378(6) 0.5724(5) 0.158(7) Uiso 0.584(16) 1 d PD D 2 H51D H 0.3962 0.5452 0.5701 0.237 Uiso 0.58 1 calc P D 2 H51E H 0.4224 0.5492 0.5745 0.237 Uiso 0.58 1 calc P D 2 H51F H 0.4099 0.5283 0.5858 0.237 Uiso 0.58 1 calc P D 2 O1S O 0.3697(2) 0.5952(3) 0.6127(2) 0.160(6) Uani 1 1 d . . . C1S C 0.3951(8) 0.5953(7) 0.6169(7) 0.300(19) Uiso 1 1 d . . . H1S1 H 0.4030 0.5925 0.6027 0.450 Uiso 1 1 calc . . . H1S2 H 0.3990 0.5836 0.6278 0.450 Uiso 1 1 calc . . . H1S3 H 0.3996 0.6100 0.6228 0.450 Uiso 1 1 calc . . . C2S C 0.4419(5) 0.4123(5) 0.7148(5) 0.080(8) Uiso 0.50 1 d P . . H2SB H 0.4370 0.3976 0.7204 0.119 Uiso 0.50 1 calc PR . . H2SC H 0.4582 0.4121 0.7126 0.119 Uiso 0.50 1 calc PR . . H2SA H 0.4344 0.4155 0.7006 0.119 Uiso 0.50 1 calc PR . . C3S C 0.4363(5) 0.4290(5) 0.7307(5) 0.077(8) Uiso 0.50 1 d P . . C4S C 0.4424(6) 0.4494(6) 0.7289(6) 0.108(11) Uiso 0.50 1 d P . . H4S H 0.4523 0.4527 0.7169 0.129 Uiso 0.50 1 calc PR . . C5S C 0.4367(7) 0.4663(8) 0.7414(7) 0.145(15) Uiso 0.50 1 d P . . H5S H 0.4407 0.4813 0.7378 0.174 Uiso 0.50 1 calc PR . . C6S C 0.4234(5) 0.4605(6) 0.7619(6) 0.100(10) Uiso 0.50 1 d P . . H6S H 0.4186 0.4716 0.7723 0.120 Uiso 0.50 1 calc PR . . C7S C 0.4190(4) 0.4403(4) 0.7643(4) 0.063(7) Uiso 0.50 1 d P . . H7S H 0.4111 0.4360 0.7775 0.075 Uiso 0.50 1 calc PR . . C8S C 0.4243(4) 0.4244(4) 0.7502(4) 0.064(7) Uiso 0.50 1 d P . . H8S H 0.4198 0.4094 0.7532 0.076 Uiso 0.50 1 calc PR . . C9S C 0.4356(6) 0.5301(6) 0.6429(6) 0.100 Uiso 0.50 1 d P . . H9S H 0.4232 0.5206 0.6458 0.120 Uiso 0.50 1 calc P . . C10S C 0.4356(6) 0.5506(6) 0.6534(5) 0.100 Uiso 0.50 1 d P . . H10S H 0.4246 0.5544 0.6643 0.120 Uiso 0.50 1 calc P . . C11S C 0.4506(6) 0.5637(6) 0.6477(6) 0.100 Uiso 0.50 1 d P . . H11S H 0.4505 0.5785 0.6538 0.120 Uiso 0.50 1 calc P . . C12S C 0.4651(5) 0.5590(5) 0.6353(5) 0.100 Uiso 0.50 1 d PD . . H12S H 0.4759 0.5701 0.6316 0.120 Uiso 0.50 1 calc P . . C13S C 0.4670(5) 0.5395(4) 0.6265(5) 0.100 Uiso 0.50 1 d PD . . C14S C 0.4506(5) 0.5224(5) 0.6298(5) 0.100 Uiso 0.50 1 d PD . . H14S H 0.4508 0.5079 0.6233 0.120 Uiso 0.50 1 calc P . . C15S C 0.4860(5) 0.5326(5) 0.6151(5) 0.100 Uiso 0.50 1 d PD . . H15A H 0.4837 0.5172 0.6096 0.150 Uiso 0.50 1 calc P . . H15B H 0.4989 0.5329 0.6252 0.150 Uiso 0.50 1 calc P . . H15C H 0.4887 0.5426 0.6024 0.150 Uiso 0.50 1 calc P . . O1W O 0.3391(3) 0.5631(3) 0.6131(3) 0.087(6) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.1162(12) 0.0829(9) 0.0760(9) 0.0021(7) 0.0044(7) 0.0202(8) Rh2 0.1148(12) 0.0828(9) 0.0774(9) -0.0003(7) 0.0048(7) 0.0184(7) O1 0.120(9) 0.085(8) 0.083(8) -0.002(6) 0.013(6) -0.002(7) O2 0.115(9) 0.096(8) 0.094(8) -0.008(6) 0.008(7) 0.018(7) O3 0.118(9) 0.091(8) 0.083(8) -0.001(6) -0.003(6) 0.018(7) O4 0.122(10) 0.078(8) 0.098(8) -0.001(6) 0.007(6) 0.010(7) O5 0.123(9) 0.080(8) 0.082(8) 0.003(6) 0.020(6) 0.019(6) O6 0.123(9) 0.070(7) 0.081(7) -0.005(6) 0.004(6) 0.023(6) O7 0.120(9) 0.102(9) 0.076(7) 0.000(6) -0.001(6) 0.023(7) O8 0.137(10) 0.075(7) 0.085(8) -0.007(6) 0.014(7) 0.029(7) N1 0.108(11) 0.079(9) 0.074(11) 0.013(9) -0.008(8) 0.014(8) C1 0.113(17) 0.092(16) 0.105(14) 0.000(11) -0.008(12) 0.016(12) C2 0.15(2) 0.084(15) 0.116(15) -0.022(11) -0.024(14) 0.013(15) C3 0.112(16) 0.110(16) 0.117(15) -0.030(13) -0.014(11) 0.001(14) C4 0.104(17) 0.126(19) 0.099(14) -0.014(12) -0.012(11) 0.007(14) C5 0.145(19) 0.079(14) 0.083(13) -0.010(9) 0.025(12) -0.005(14) C6 0.116(17) 0.063(12) 0.083(12) -0.001(9) 0.005(11) 0.006(12) C7 0.107(17) 0.104(17) 0.071(12) 0.012(11) -0.002(10) 0.001(14) C8 0.109(17) 0.114(18) 0.070(12) -0.009(11) -0.010(10) -0.003(14) C9 0.114(19) 0.116(17) 0.087(14) -0.002(11) -0.006(12) -0.004(16) C10 0.111(19) 0.16(2) 0.19(2) -0.032(19) -0.018(16) -0.021(16) C11 0.22(3) 0.18(2) 0.14(2) -0.093(18) -0.01(2) -0.03(2) C12 0.15(2) 0.16(2) 0.16(2) -0.047(18) 0.006(17) 0.009(18) C13 0.14(2) 0.13(2) 0.097(16) 0.015(13) 0.019(15) 0.024(16) C14 0.098(17) 0.118(16) 0.119(16) 0.022(12) 0.007(14) 0.011(14) C15 0.093(13) 0.101(16) 0.088(16) 0.011(13) -0.005(10) 0.018(11) C16 0.104(13) 0.075(14) 0.088(14) 0.004(12) 0.003(10) 0.012(10) C17 0.123(15) 0.100(16) 0.076(14) -0.012(12) -0.009(10) 0.035(11) C18 0.17(2) 0.110(15) 0.080(15) -0.005(13) 0.001(12) 0.030(13) C19 0.20(2) 0.15(2) 0.071(16) -0.025(14) -0.013(13) 0.023(17) C20 0.18(2) 0.15(2) 0.099(19) 0.031(17) 0.008(15) 0.014(17) C21 0.155(19) 0.13(2) 0.088(17) 0.022(17) -0.004(13) 0.018(14) C22 0.134(16) 0.093(16) 0.111(18) 0.011(12) -0.007(12) 0.027(11) C23 0.108(13) 0.085(13) 0.083(13) -0.009(11) -0.003(10) 0.025(10) C24 0.089(12) 0.094(15) 0.083(14) 0.011(10) -0.006(9) 0.011(9) C25 0.092(12) 0.078(13) 0.096(15) 0.011(12) -0.002(10) 0.007(10) C26 0.142(16) 0.079(12) 0.073(13) 0.002(11) 0.013(11) 0.015(11) C27 0.118(14) 0.092(15) 0.071(14) 0.017(10) -0.008(10) 0.017(10) C28 0.14(2) 0.14(2) 0.17(2) -0.025(17) -0.066(17) 0.048(16) C32 0.099(16) 0.119(17) 0.18(2) -0.029(15) -0.008(15) 0.034(14) C33 0.13(2) 0.16(2) 0.28(3) -0.05(2) 0.03(2) 0.027(16) C34 0.24(3) 0.17(2) 0.19(3) -0.050(18) -0.10(2) 0.11(2) C35 0.129(18) 0.116(17) 0.32(3) -0.09(2) -0.071(19) 0.053(14) C40 0.105(18) 0.26(3) 0.12(2) -0.02(2) -0.011(14) 0.04(2) C41 0.15(3) 0.29(4) 0.33(4) -0.16(3) 0.01(3) 0.04(2) C42 0.22(3) 0.14(2) 0.28(4) 0.04(2) 0.02(2) 0.07(2) C43 0.18(3) 0.27(3) 0.18(3) -0.02(2) 0.03(2) 0.14(2) C48 0.17(2) 0.15(2) 0.103(16) 0.050(14) -0.009(13) 0.006(16) O1S 0.101(10) 0.259(17) 0.120(10) 0.068(10) -0.010(8) 0.045(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Rh1 O8 1.994(11) . ? Rh1 O4 1.997(12) . ? Rh1 O5 2.015(10) . ? Rh1 O3 2.021(12) . ? Rh1 N1 2.151(13) . ? Rh1 Rh2 2.3870(17) . ? Rh2 O1 2.007(12) . ? Rh2 O2 2.007(12) . ? Rh2 O6 2.024(10) . ? Rh2 O7 2.031(11) . ? Rh2 O1S 2.457(12) 54_666 ? O1 C7 1.26(2) . ? O2 C8 1.30(2) . ? O3 C8 1.26(2) . ? O4 C7 1.33(2) . ? O5 C16 1.264(18) . ? O6 C16 1.251(18) . ? O7 C15 1.298(19) . ? O8 C15 1.245(19) . ? N1 C23 1.277(18) . ? N1 C27 1.330(18) . ? C1 C2 1.36(2) . ? C1 C6 1.36(2) . ? C1 H1 0.9500 . ? C2 C3 1.39(2) . ? C2 C28 1.56(3) . ? C3 C4 1.37(2) . ? C3 H3 0.9500 . ? C4 C5 1.38(2) . ? C4 C32 1.53(3) . ? C5 C6 1.37(2) . ? C5 H5 0.9500 . ? C6 C7 1.48(2) . ? C8 C9 1.47(3) . ? C9 C10 1.34(3) . ? C9 C14 1.36(2) . ? C10 C11 1.39(3) . ? C10 H10 0.9500 . ? C11 C12 1.45(3) . ? C11 C36B 1.572(19) . ? C11 C36A 1.583(19) . ? C12 C13 1.35(3) . ? C12 H12 0.9500 . ? C13 C14 1.39(3) . ? C13 C40 1.54(3) . ? C14 H14 0.9500 . ? C15 C17 1.51(2) . ? C16 C25 1.52(2) . ? C17 C18 1.36(2) . ? C17 C22 1.39(2) . ? C18 C19 1.43(3) . ? C18 H18 0.9500 . ? C19 C20 1.43(3) . ? C19 C44 1.603(17) . ? C20 C21 1.33(3) . ? C20 H20 0.9500 . ? C21 C22 1.38(2) . ? C21 C48 1.48(3) . ? C22 H22 0.9500 . ? C23 C24 1.41(2) . ? C23 H23 0.9500 . ? C24 C25 1.336(19) 91_665 ? C24 H24 0.9500 . ? C25 C24 1.337(19) 69_657 ? C25 C26 1.35(2) . ? C26 C27 1.37(2) 69_657 ? C26 H26 0.9500 . ? C27 C26 1.37(2) 91_665 ? C27 H27 0.9500 . ? C28 C29B 1.51(4) . ? C28 C30B 1.53(4) . ? C28 C30A 1.550(18) . ? C28 C31A 1.557(18) . ? C28 C29A 1.567(18) . ? C28 C31B 1.65(4) . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? C30A H30A 0.9800 . ? C30A H30B 0.9800 . ? C30A H30C 0.9800 . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? C31B H31D 0.9800 . ? C31B H31E 0.9800 . ? C31B H31F 0.9800 . ? C32 C34 1.538(17) . ? C32 C35 1.545(16) . ? C32 C33 1.545(17) . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C33 H33A 0.9800 . ? C34 H34A 0.9800 . ? C34 H34C 0.9800 . ? C34 H34B 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C35 H35A 0.9800 . ? C36A C38A 1.550(18) . ? C36A C39A 1.556(19) . ? C36A C37A 1.569(19) . ? C37A H37A 0.9800 . ? C37A H37B 0.9800 . ? C37A H37C 0.9800 . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C39A H39A 0.9800 . ? C39A H39B 0.9800 . ? C39A H39C 0.9800 . ? C36B C38B 1.55(3) . ? C36B C39B 1.55(3) . ? C36B C37B 1.59(3) . ? C37B H37D 0.9800 . ? C37B H37E 0.9800 . ? C37B H37F 0.9800 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C39B H39D 0.9800 . ? C39B H39E 0.9800 . ? C39B H39F 0.9800 . ? C40 C41 1.519(17) . ? C40 C43 1.540(17) . ? C40 C42 1.553(18) . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C41 H41A 0.9800 . ? C42 H42A 0.9800 . ? C42 H42C 0.9800 . ? C42 H42B 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C43 H43A 0.9800 . ? C44 C45B 1.54(2) . ? C44 C45A 1.555(17) . ? C44 C46A 1.581(18) . ? C44 C46B 1.59(2) . ? C44 C47A 1.603(17) . ? C44 C47B 1.61(2) . ? C45A H45A 0.9800 . ? C45A H45B 0.9800 . ? C45A H45C 0.9800 . ? C46A H46A 0.9800 . ? C46A H46B 0.9801 . ? C46A H46C 0.9799 . ? C47A H47A 0.9800 . ? C47A H47B 0.9799 . ? C47A H47C 0.9800 . ? C45B H45D 0.9801 . ? C45B H45E 0.9799 . ? C45B H45F 0.9800 . ? C46B H46D 0.9799 . ? C46B H46E 0.9802 . ? C46B H46F 0.9799 . ? C47B H47D 0.9802 . ? C47B H47E 0.9799 . ? C47B H47F 0.9799 . ? C48 C49A 1.513(17) . ? C48 C50B 1.52(2) . ? C48 C49B 1.53(2) . ? C48 C50A 1.537(17) . ? C48 C51B 1.56(2) . ? C48 C51A 1.567(18) . ? C49A H49A 0.9800 . ? C49A H49B 0.9800 . ? C49A H49C 0.9800 . ? C50A H50A 0.9800 . ? C50A H50B 0.9800 . ? C50A H50C 0.9800 . ? C51A H51A 0.9800 . ? C51A H51B 0.9800 . ? C51A H51C 0.9800 . ? C49B H49D 0.9800 . ? C49B H49E 0.9800 . ? C49B H49F 0.9800 . ? C50B H50D 0.9800 . ? C50B H50E 0.9800 . ? C50B H50F 0.9800 . ? C51B H51D 0.9800 . ? C51B H51E 0.9800 . ? C51B H51F 0.9800 . ? O1S C1S 1.54(4) . ? O1S Rh2 2.458(12) 53_666 ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? C2S C3S 1.42(3) . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? C2S H2SA 0.9800 . ? C3S C4S 1.28(4) . ? C3S C8S 1.39(3) . ? C4S C5S 1.30(5) . ? C4S H4S 0.9500 . ? C5S C6S 1.50(5) . ? C5S H5S 0.9500 . ? C6S C7S 1.25(3) . ? C6S H6S 0.9500 . ? C7S C8S 1.31(3) . ? C7S H7S 0.9500 . ? C8S H8S 0.9500 . ? C9S C14S 1.27(4) . ? C9S C10S 1.37(4) . ? C9S H9S 0.9500 . ? C10S C11S 1.24(4) . ? C10S H10S 0.9500 . ? C11S C12S 1.17(4) . ? C11S H11S 0.9500 . ? C12S C13S 1.276(18) . ? C12S H12S 0.9500 . ? C13S C15S 1.382(18) . ? C13S C14S 1.427(18) . ? C14S H14S 0.9500 . ? C15S H15A 0.9800 . ? C15S H15B 0.9800 . ? C15S H15C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O8 Rh1 O4 89.9(4) . . ? O8 Rh1 O5 177.5(5) . . ? O4 Rh1 O5 90.0(4) . . ? O8 Rh1 O3 91.0(4) . . ? O4 Rh1 O3 177.3(5) . . ? O5 Rh1 O3 89.0(4) . . ? O8 Rh1 N1 91.0(5) . . ? O4 Rh1 N1 88.8(5) . . ? O5 Rh1 N1 91.5(5) . . ? O3 Rh1 N1 93.8(5) . . ? O8 Rh1 Rh2 89.1(3) . . ? O4 Rh1 Rh2 89.2(3) . . ? O5 Rh1 Rh2 88.4(3) . . ? O3 Rh1 Rh2 88.2(3) . . ? N1 Rh1 Rh2 178.0(4) . . ? O1 Rh2 O2 175.6(5) . . ? O1 Rh2 O6 89.4(4) . . ? O2 Rh2 O6 89.5(4) . . ? O1 Rh2 O7 91.4(4) . . ? O2 Rh2 O7 89.4(4) . . ? O6 Rh2 O7 175.0(5) . . ? O1 Rh2 Rh1 87.4(3) . . ? O2 Rh2 Rh1 88.3(3) . . ? O6 Rh2 Rh1 87.6(3) . . ? O7 Rh2 Rh1 87.5(3) . . ? O1 Rh2 O1S 92.0(5) . 54_666 ? O2 Rh2 O1S 92.2(5) . 54_666 ? O6 Rh2 O1S 89.3(4) . 54_666 ? O7 Rh2 O1S 95.6(5) . 54_666 ? Rh1 Rh2 O1S 176.8(3) . 54_666 ? C7 O1 Rh2 122.2(12) . . ? C8 O2 Rh2 119.4(12) . . ? C8 O3 Rh1 119.7(12) . . ? C7 O4 Rh1 119.0(12) . . ? C16 O5 Rh1 118.3(10) . . ? C16 O6 Rh2 119.1(10) . . ? C15 O7 Rh2 118.0(10) . . ? C15 O8 Rh1 119.4(11) . . ? C23 N1 C27 117.8(14) . . ? C23 N1 Rh1 121.2(13) . . ? C27 N1 Rh1 121.0(12) . . ? C2 C1 C6 121.7(18) . . ? C2 C1 H1 119.1 . . ? C6 C1 H1 119.1 . . ? C1 C2 C3 117.9(18) . . ? C1 C2 C28 122(2) . . ? C3 C2 C28 120(2) . . ? C4 C3 C2 122.7(19) . . ? C4 C3 H3 118.6 . . ? C2 C3 H3 118.6 . . ? C3 C4 C5 116.1(18) . . ? C3 C4 C32 122(2) . . ? C5 C4 C32 122(2) . . ? C6 C5 C4 122.4(18) . . ? C6 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? C1 C6 C5 119.0(18) . . ? C1 C6 C7 120.9(19) . . ? C5 C6 C7 120.1(19) . . ? O1 C7 O4 122.0(17) . . ? O1 C7 C6 122.9(18) . . ? O4 C7 C6 115.2(18) . . ? O3 C8 O2 124.2(18) . . ? O3 C8 C9 118(2) . . ? O2 C8 C9 118.2(19) . . ? C10 C9 C14 120(2) . . ? C10 C9 C8 119(2) . . ? C14 C9 C8 121(2) . . ? C9 C10 C11 122(2) . . ? C9 C10 H10 119.2 . . ? C11 C10 H10 119.2 . . ? C10 C11 C12 118(2) . . ? C10 C11 C36B 118(3) . . ? C12 C11 C36B 117(4) . . ? C10 C11 C36A 122(3) . . ? C12 C11 C36A 119(3) . . ? C36B C11 C36A 36(2) . . ? C13 C12 C11 119(2) . . ? C13 C12 H12 120.5 . . ? C11 C12 H12 120.5 . . ? C12 C13 C14 119(2) . . ? C12 C13 C40 121(3) . . ? C14 C13 C40 120(3) . . ? C9 C14 C13 122(2) . . ? C9 C14 H14 118.9 . . ? C13 C14 H14 118.9 . . ? O8 C15 O7 126.0(16) . . ? O8 C15 C17 118.5(17) . . ? O7 C15 C17 115.4(17) . . ? O6 C16 O5 126.6(16) . . ? O6 C16 C25 117.5(17) . . ? O5 C16 C25 115.9(16) . . ? C18 C17 C22 122.7(18) . . ? C18 C17 C15 119(2) . . ? C22 C17 C15 118.4(18) . . ? C17 C18 C19 116.7(19) . . ? C17 C18 H18 121.6 . . ? C19 C18 H18 121.6 . . ? C20 C19 C18 117.5(17) . . ? C20 C19 C44 122(2) . . ? C18 C19 C44 120(2) . . ? C21 C20 C19 125(2) . . ? C21 C20 H20 117.6 . . ? C19 C20 H20 117.6 . . ? C20 C21 C22 116(2) . . ? C20 C21 C48 120(2) . . ? C22 C21 C48 124(2) . . ? C21 C22 C17 122(2) . . ? C21 C22 H22 118.9 . . ? C17 C22 H22 118.9 . . ? N1 C23 C24 122.0(16) . . ? N1 C23 H23 119.0 . . ? C24 C23 H23 119.0 . . ? C25 C24 C23 119.8(15) 91_665 . ? C25 C24 H24 120.1 91_665 . ? C23 C24 H24 120.1 . . ? C24 C25 C26 118.0(16) 69_657 . ? C24 C25 C16 121.3(18) 69_657 . ? C26 C25 C16 120.7(18) . . ? C25 C26 C27 119.0(16) . 69_657 ? C25 C26 H26 120.5 . . ? C27 C26 H26 120.5 69_657 . ? N1 C27 C26 123.2(15) . 91_665 ? N1 C27 H27 118.4 . . ? C26 C27 H27 118.4 91_665 . ? C29B C28 C30B 111(3) . . ? C29B C28 C30A 80(2) . . ? C30B C28 C30A 35.1(19) . . ? C29B C28 C31A 129(3) . . ? C30B C28 C31A 82(2) . . ? C30A C28 C31A 115(2) . . ? C29B C28 C2 112(2) . . ? C30B C28 C2 108(2) . . ? C30A C28 C2 106(2) . . ? C31A C28 C2 110(2) . . ? C29B C28 C29A 29.8(19) . . ? C30B C28 C29A 134(3) . . ? C30A C28 C29A 109(2) . . ? C31A C28 C29A 107(2) . . ? C2 C28 C29A 110(3) . . ? C29B C28 C31B 106(2) . . ? C30B C28 C31B 114(2) . . ? C30A C28 C31B 142(3) . . ? C31A C28 C31B 33.2(17) . . ? C2 C28 C31B 106(2) . . ? C29A C28 C31B 78(2) . . ? C28 C29A H29A 109.5 . . ? C28 C29A H29B 109.5 . . ? H29A C29A H29B 109.5 . . ? C28 C29A H29C 109.5 . . ? H29A C29A H29C 109.5 . . ? H29B C29A H29C 109.5 . . ? C28 C30A H30A 109.5 . . ? C28 C30A H30B 109.5 . . ? H30A C30A H30B 109.5 . . ? C28 C30A H30C 109.5 . . ? H30A C30A H30C 109.5 . . ? H30B C30A H30C 109.5 . . ? C28 C31A H31A 109.5 . . ? C28 C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? C28 C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? C28 C29B H29D 109.5 . . ? C28 C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C28 C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? C28 C30B H30D 109.5 . . ? C28 C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C28 C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? C28 C31B H31D 109.5 . . ? C28 C31B H31E 109.5 . . ? H31D C31B H31E 109.5 . . ? C28 C31B H31F 109.5 . . ? H31D C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? C4 C32 C34 108.2(16) . . ? C4 C32 C35 112.7(17) . . ? C34 C32 C35 111.0(19) . . ? C4 C32 C33 108.7(17) . . ? C34 C32 C33 109(2) . . ? C35 C32 C33 106.8(19) . . ? C32 C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C33 H33A 109.5 . . ? H33B C33 H33A 109.5 . . ? H33C C33 H33A 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? H34C C34 H34B 109.5 . . ? C32 C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C32 C35 H35A 109.5 . . ? H35B C35 H35A 109.5 . . ? H35C C35 H35A 109.5 . . ? C38A C36A C39A 110(2) . . ? C38A C36A C37A 108(2) . . ? C39A C36A C37A 106(2) . . ? C38A C36A C11 115(3) . . ? C39A C36A C11 117(3) . . ? C37A C36A C11 99(3) . . ? C36A C37A H37A 109.5 . . ? C36A C37A H37B 109.5 . . ? H37A C37A H37B 109.5 . . ? C36A C37A H37C 109.5 . . ? H37A C37A H37C 109.5 . . ? H37B C37A H37C 109.5 . . ? C36A C38A H38A 109.5 . . ? C36A C38A H38B 109.5 . . ? H38A C38A H38B 109.5 . . ? C36A C38A H38C 109.5 . . ? H38A C38A H38C 109.5 . . ? H38B C38A H38C 109.5 . . ? C36A C39A H39A 109.5 . . ? C36A C39A H39B 109.5 . . ? H39A C39A H39B 109.5 . . ? C36A C39A H39C 109.5 . . ? H39A C39A H39C 109.5 . . ? H39B C39A H39C 109.5 . . ? C38B C36B C39B 111(3) . . ? C38B C36B C11 109(4) . . ? C39B C36B C11 104(4) . . ? C38B C36B C37B 107(3) . . ? C39B C36B C37B 102(3) . . ? C11 C36B C37B 123(4) . . ? C36B C37B H37D 109.5 . . ? C36B C37B H37E 109.5 . . ? H37D C37B H37E 109.5 . . ? C36B C37B H37F 109.5 . . ? H37D C37B H37F 109.5 . . ? H37E C37B H37F 109.5 . . ? C36B C38B H38D 109.5 . . ? C36B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C36B C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C36B C39B H39D 109.5 . . ? C36B C39B H39E 109.5 . . ? H39D C39B H39E 109.5 . . ? C36B C39B H39F 109.5 . . ? H39D C39B H39F 109.5 . . ? H39E C39B H39F 109.5 . . ? C41 C40 C13 112(2) . . ? C41 C40 C43 111(2) . . ? C13 C40 C43 107.1(18) . . ? C41 C40 C42 99(2) . . ? C13 C40 C42 113(2) . . ? C43 C40 C42 116(2) . . ? C40 C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C41 H41A 109.5 . . ? H41B C41 H41A 109.5 . . ? H41C C41 H41A 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? H42C C42 H42B 109.5 . . ? C40 C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C40 C43 H43A 109.5 . . ? H43B C43 H43A 109.5 . . ? H43C C43 H43A 109.5 . . ? C45B C44 C45A 40(2) . . ? C45B C44 C46A 138(3) . . ? C45A C44 C46A 112(2) . . ? C45B C44 C46B 111(3) . . ? C45A C44 C46B 71(3) . . ? C46A C44 C46B 50(2) . . ? C45B C44 C47A 73(3) . . ? C45A C44 C47A 112(2) . . ? C46A C44 C47A 108(2) . . ? C46B C44 C47A 154(3) . . ? C45B C44 C19 113(3) . . ? C45A C44 C19 111(3) . . ? C46A C44 C19 107(2) . . ? C46B C44 C19 95(3) . . ? C47A C44 C19 107(2) . . ? C45B C44 C47B 111(3) . . ? C45A C44 C47B 129(3) . . ? C46A C44 C47B 56(2) . . ? C46B C44 C47B 105(3) . . ? C47A C44 C47B 52(2) . . ? C19 C44 C47B 120(3) . . ? C44 C45A H45A 109.5 . . ? C44 C45A H45B 109.5 . . ? H45A C45A H45B 109.5 . . ? C44 C45A H45C 109.5 . . ? H45A C45A H45C 109.5 . . ? H45B C45A H45C 109.5 . . ? C44 C46A H46A 109.5 . . ? C44 C46A H46B 109.5 . . ? H46A C46A H46B 109.5 . . ? C44 C46A H46C 109.5 . . ? H46A C46A H46C 109.5 . . ? H46B C46A H46C 109.5 . . ? C44 C47A H47A 109.5 . . ? C44 C47A H47B 109.5 . . ? H47A C47A H47B 109.5 . . ? C44 C47A H47C 109.5 . . ? H47A C47A H47C 109.5 . . ? H47B C47A H47C 109.5 . . ? C44 C45B H45D 109.5 . . ? C44 C45B H45E 109.5 . . ? H45D C45B H45E 109.5 . . ? C44 C45B H45F 109.5 . . ? H45D C45B H45F 109.5 . . ? H45E C45B H45F 109.5 . . ? C44 C46B H46D 109.5 . . ? C44 C46B H46E 109.5 . . ? H46D C46B H46E 109.5 . . ? C44 C46B H46F 109.5 . . ? H46D C46B H46F 109.5 . . ? H46E C46B H46F 109.5 . . ? C44 C47B H47D 109.5 . . ? C44 C47B H47E 109.5 . . ? H47D C47B H47E 109.5 . . ? C44 C47B H47F 109.5 . . ? H47D C47B H47F 109.5 . . ? H47E C47B H47F 109.5 . . ? C21 C48 C49A 114(3) . . ? C21 C48 C50B 111(2) . . ? C49A C48 C50B 135(3) . . ? C21 C48 C49B 107(2) . . ? C49A C48 C49B 55.4(18) . . ? C50B C48 C49B 112(2) . . ? C21 C48 C50A 109(3) . . ? C49A C48 C50A 114(2) . . ? C50B C48 C50A 49.3(18) . . ? C49B C48 C50A 66(2) . . ? C21 C48 C51B 111(2) . . ? C49A C48 C51B 47(2) . . ? C50B C48 C51B 113(2) . . ? C49B C48 C51B 101(2) . . ? C50A C48 C51B 140(3) . . ? C21 C48 C51A 105(2) . . ? C49A C48 C51A 106(2) . . ? C50B C48 C51A 60(2) . . ? C49B C48 C51A 148(3) . . ? C50A C48 C51A 108(2) . . ? C51B C48 C51A 61.3(18) . . ? C48 C49A H49A 109.5 . . ? C48 C49A H49B 109.5 . . ? H49A C49A H49B 109.5 . . ? C48 C49A H49C 109.5 . . ? H49A C49A H49C 109.5 . . ? H49B C49A H49C 109.5 . . ? C48 C50A H50A 109.5 . . ? C48 C50A H50B 109.5 . . ? H50A C50A H50B 109.5 . . ? C48 C50A H50C 109.5 . . ? H50A C50A H50C 109.5 . . ? H50B C50A H50C 109.5 . . ? C48 C51A H51A 109.5 . . ? C48 C51A H51B 109.5 . . ? H51A C51A H51B 109.5 . . ? C48 C51A H51C 109.5 . . ? H51A C51A H51C 109.5 . . ? H51B C51A H51C 109.5 . . ? C48 C49B H49D 109.5 . . ? C48 C49B H49E 109.5 . . ? H49D C49B H49E 109.5 . . ? C48 C49B H49F 109.5 . . ? H49D C49B H49F 109.5 . . ? H49E C49B H49F 109.5 . . ? C48 C50B H50D 109.5 . . ? C48 C50B H50E 109.5 . . ? H50D C50B H50E 109.5 . . ? C48 C50B H50F 109.5 . . ? H50D C50B H50F 109.5 . . ? H50E C50B H50F 109.5 . . ? C48 C51B H51D 109.5 . . ? C48 C51B H51E 109.5 . . ? H51D C51B H51E 109.5 . . ? C48 C51B H51F 109.5 . . ? H51D C51B H51F 109.5 . . ? H51E C51B H51F 109.5 . . ? C1S O1S Rh2 111.7(18) . 53_666 ? O1S C1S H1S1 109.5 . . ? O1S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? O1S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? C3S C2S H2SB 109.5 . . ? C3S C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? C3S C2S H2SA 109.5 . . ? H2SB C2S H2SA 109.5 . . ? H2SC C2S H2SA 109.5 . . ? C4S C3S C8S 114(3) . . ? C4S C3S C2S 123(3) . . ? C8S C3S C2S 123(3) . . ? C3S C4S C5S 128(4) . . ? C3S C4S H4S 115.9 . . ? C5S C4S H4S 115.9 . . ? C4S C5S C6S 115(4) . . ? C4S C5S H5S 122.4 . . ? C6S C5S H5S 122.4 . . ? C7S C6S C5S 116(3) . . ? C7S C6S H6S 122.2 . . ? C5S C6S H6S 122.2 . . ? C6S C7S C8S 125(3) . . ? C6S C7S H7S 117.5 . . ? C8S C7S H7S 117.5 . . ? C7S C8S C3S 121(3) . . ? C7S C8S H8S 119.3 . . ? C3S C8S H8S 119.3 . . ? C14S C9S C10S 127(3) . . ? C14S C9S H9S 116.4 . . ? C10S C9S H9S 116.4 . . ? C11S C10S C9S 116(3) . . ? C11S C10S H10S 122.0 . . ? C9S C10S H10S 122.0 . . ? C12S C11S C10S 123(4) . . ? C12S C11S H11S 118.3 . . ? C10S C11S H11S 118.3 . . ? C11S C12S C13S 123(3) . . ? C11S C12S H12S 118.5 . . ? C13S C12S H12S 118.5 . . ? C12S C13S C15S 123(2) . . ? C12S C13S C14S 122(3) . . ? C15S C13S C14S 114(2) . . ? C9S C14S C13S 108(3) . . ? C9S C14S H14S 126.0 . . ? C13S C14S H14S 126.0 . . ? C13S C15S H15A 109.5 . . ? C13S C15S H15B 109.5 . . ? H15A C15S H15B 109.5 . . ? C13S C15S H15C 109.5 . . ? H15A C15S H15C 109.5 . . ? H15B C15S H15C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 20.41 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.880 _refine_diff_density_min -0.462 _refine_diff_density_rms 0.168