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#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101040.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_8101040
loop_
_publ_author_name
'Nass, Michael'
'Schürmann, Markus'
'Preut, Hans'
'Krause, Norbert'
_publ_section_title
;
Crystal structure of cis-dioxobis(2,2,6,6-tetramethyl-3,5-heptandionato)-
molybdenum(VI), C₂₂H₃₈MoO₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              461
_journal_page_last               464
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C22 H38 Mo O6'
_chemical_formula_sum            'C22 H38 Mo O6'
_chemical_formula_weight         494.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.347(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.962(1)
_cell_length_b                   15.823(1)
_cell_length_c                   33.817(1)
_cell_measurement_temperature    293(2)
_cell_volume                     11207.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.172
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.21765(3) 0.16882(3) 0.15600(2) 0.0633(2) Uani 1 d . . .
O11 O 0.19262(19) 0.2917(2) 0.15053(14) 0.0702(15) Uani 1 d . . .
O12 O 0.1865(2) 0.1320(2) 0.11198(13) 0.0842(15) Uani 1 d . . .
O13 O 0.30597(19) 0.2164(3) 0.12866(14) 0.0750(16) Uani 1 d . . .
O14 O 0.2797(2) 0.2139(2) 0.20568(15) 0.0785(16) Uani 1 d . . .
O15 O 0.15587(19) 0.1469(2) 0.18701(13) 0.0869(15) Uani 1 d . . .
O16 O 0.2755(2) 0.0681(2) 0.16550(12) 0.0649(14) Uani 1 d . . .
C11 C 0.2197(3) 0.3566(4) 0.1357(2) 0.054(2) Uani 1 d . . .
C12 C 0.2793(3) 0.3570(3) 0.11923(19) 0.058(2) Uani 1 d . . .
H12 H 0.2931 0.4085 0.1094 0.088 Uiso 1 calc R . .
C13 C 0.3218(3) 0.2875(4) 0.1157(2) 0.055(2) Uani 1 d . . .
C14 C 0.3310(3) 0.1870(4) 0.2214(2) 0.064(2) Uani 1 d . . .
C15 C 0.3587(3) 0.1097(5) 0.2138(2) 0.074(2) Uani 1 d . . .
H15 H 0.3962 0.0942 0.2276 0.111 Uiso 1 calc R . .
C16 C 0.3316(3) 0.0551(4) 0.1860(2) 0.062(2) Uani 1 d . . .
C111 C 0.1758(3) 0.4348(4) 0.1389(2) 0.071(2) Uani 1 d . . .
C112 C 0.1078(3) 0.4216(3) 0.1219(2) 0.126(4) Uani 1 d . . .
H11A H 0.0833 0.4721 0.1256 0.189 Uiso 1 calc R . .
H11B H 0.0884 0.3754 0.1353 0.189 Uiso 1 calc R . .
H11C H 0.1090 0.4091 0.0942 0.189 Uiso 1 calc R . .
C113 C 0.2084(3) 0.5165(4) 0.1240(3) 0.143(4) Uani 1 d . . .
H11D H 0.1802 0.5637 0.1270 0.215 Uiso 1 calc R . .
H11E H 0.2177 0.5101 0.0966 0.215 Uiso 1 calc R . .
H11F H 0.2473 0.5261 0.1393 0.215 Uiso 1 calc R . .
C114 C 0.1711(4) 0.4501(5) 0.1842(3) 0.164(4) Uani 1 d . . .
H11G H 0.1442 0.4980 0.1885 0.246 Uiso 1 calc R . .
H11H H 0.2130 0.4608 0.1957 0.246 Uiso 1 calc R . .
H11I H 0.1534 0.4010 0.1963 0.246 Uiso 1 calc R . .
C121 C 0.3899(4) 0.2901(4) 0.0977(2) 0.064(2) Uani 1 d . . .
C122 C 0.3962(3) 0.2207(4) 0.0669(2) 0.134(4) Uani 1 d . . .
H12A H 0.3653 0.2297 0.0456 0.201 Uiso 1 calc R . .
H12B H 0.3888 0.1667 0.0788 0.201 Uiso 1 calc R . .
H12C H 0.4383 0.2220 0.0569 0.201 Uiso 1 calc R . .
C123 C 0.4033(3) 0.3773(4) 0.0784(2) 0.116(3) Uani 1 d . . .
H12D H 0.4008 0.4210 0.0980 0.174 Uiso 1 calc R . .
H12E H 0.3721 0.3877 0.0574 0.174 Uiso 1 calc R . .
H12F H 0.4452 0.3770 0.0679 0.174 Uiso 1 calc R . .
C124 C 0.4430(3) 0.2729(5) 0.1311(2) 0.159(4) Uani 1 d . . .
H12G H 0.4407 0.3153 0.1513 0.239 Uiso 1 calc R . .
H12H H 0.4843 0.2747 0.1199 0.239 Uiso 1 calc R . .
H12I H 0.4364 0.2182 0.1425 0.239 Uiso 1 calc R . .
C131 C 0.3625(4) 0.2422(5) 0.2556(2) 0.079(2) Uani 1 d . . .
C132 C 0.4361(5) 0.2353(9) 0.2592(4) 0.360(12) Uani 1 d . . .
H13A H 0.4539 0.2521 0.2346 0.541 Uiso 1 calc R . .
H13B H 0.4481 0.1779 0.2650 0.541 Uiso 1 calc R . .
H13C H 0.4522 0.2715 0.2800 0.541 Uiso 1 calc R . .
C133 C 0.3478(7) 0.3286(5) 0.2493(3) 0.308(10) Uani 1 d . . .
H13D H 0.3642 0.3464 0.2245 0.462 Uiso 1 calc R . .
H13E H 0.3670 0.3617 0.2703 0.462 Uiso 1 calc R . .
H13F H 0.3024 0.3362 0.2486 0.462 Uiso 1 calc R . .
C134 C 0.3372(5) 0.2145(5) 0.2932(2) 0.169(5) Uani 1 d . . .
H13G H 0.3486 0.1566 0.2980 0.254 Uiso 1 calc R . .
H13H H 0.2915 0.2199 0.2921 0.254 Uiso 1 calc R . .
H13I H 0.3548 0.2490 0.3143 0.254 Uiso 1 calc R . .
C141 C 0.3632(4) -0.0320(4) 0.1741(2) 0.078(2) Uani 1 d . . .
C142 C 0.3926(5) -0.0220(5) 0.1344(3) 0.178(5) Uani 1 d . . .
H14A H 0.4259 0.0197 0.1364 0.266 Uiso 1 calc R . .
H14B H 0.3605 -0.0042 0.1152 0.266 Uiso 1 calc R . .
H14C H 0.4102 -0.0750 0.1265 0.266 Uiso 1 calc R . .
C143 C 0.4182(4) -0.0572(5) 0.2025(2) 0.171(5) Uani 1 d . . .
H14D H 0.4496 -0.0130 0.2035 0.257 Uiso 1 calc R . .
H14E H 0.4372 -0.1084 0.1934 0.257 Uiso 1 calc R . .
H14F H 0.4024 -0.0659 0.2284 0.257 Uiso 1 calc R . .
C144 C 0.3113(4) -0.0968(4) 0.1723(3) 0.210(6) Uani 1 d . . .
H14G H 0.2939 -0.1027 0.1980 0.315 Uiso 1 calc R . .
H14H H 0.3285 -0.1500 0.1642 0.315 Uiso 1 calc R . .
H14I H 0.2783 -0.0793 0.1536 0.315 Uiso 1 calc R . .
Mo2 Mo 0.02652(3) 0.67897(3) 0.08634(2) 0.0668(2) Uani 1 d . . .
O21 O 0.04543(19) 0.7997(3) 0.09874(14) 0.0697(16) Uani 1 d . . .
O22 O 0.0573(2) 0.6349(2) 0.12875(14) 0.1003(18) Uani 1 d . . .
O23 O -0.0635(2) 0.7107(3) 0.11660(15) 0.0777(17) Uani 1 d . . .
O24 O -0.0384(2) 0.7351(2) 0.04040(14) 0.0721(14) Uani 1 d . . .
O25 O 0.08886(19) 0.6703(3) 0.05407(13) 0.0928(15) Uani 1 d . . .
O26 O -0.0268(2) 0.5787(2) 0.07083(13) 0.0705(15) Uani 1 d . . .
C21 C 0.0184(3) 0.8577(4) 0.1194(2) 0.053(2) Uani 1 d . . .
C22 C -0.0411(4) 0.8481(4) 0.1359(2) 0.072(2) Uani 1 d . . .
H22 H -0.0555 0.8937 0.1504 0.107 Uiso 1 calc R . .
C23 C -0.0818(4) 0.7775(5) 0.1332(2) 0.061(2) Uani 1 d . . .
C24 C -0.0895(3) 0.7080(4) 0.0221(2) 0.061(2) Uani 1 d . . .
C25 C -0.1119(3) 0.6258(4) 0.02775(18) 0.059(2) Uani 1 d . . .
H25 H -0.1506 0.6107 0.0153 0.089 Uiso 1 calc R . .
C26 C -0.0803(3) 0.5660(4) 0.0504(2) 0.058(2) Uani 1 d . . .
C211 C 0.0589(3) 0.9391(4) 0.1198(2) 0.063(2) Uani 1 d . . .
C212 C 0.1290(3) 0.9219(4) 0.1319(3) 0.152(4) Uani 1 d . . .
H21A H 0.1316 0.8977 0.1580 0.229 Uiso 1 calc R . .
H21B H 0.1525 0.9739 0.1319 0.229 Uiso 1 calc R . .
H21C H 0.1468 0.8831 0.1135 0.229 Uiso 1 calc R . .
C213 C 0.0324(4) 1.0002(5) 0.1489(3) 0.188(5) Uani 1 d . . .
H21D H 0.0368 0.9770 0.1751 0.282 Uiso 1 calc R . .
H21E H -0.0120 1.0101 0.1423 0.282 Uiso 1 calc R . .
H21F H 0.0553 1.0526 0.1479 0.282 Uiso 1 calc R . .
C214 C 0.0521(5) 0.9785(5) 0.0801(3) 0.193(5) Uani 1 d . . .
H21G H 0.0764 1.0299 0.0799 0.289 Uiso 1 calc R . .
H21H H 0.0079 0.9909 0.0742 0.289 Uiso 1 calc R . .
H21I H 0.0675 0.9403 0.0607 0.289 Uiso 1 calc R . .
C221 C -0.1503(4) 0.7759(5) 0.1510(3) 0.081(2) Uani 1 d . . .
C222 C -0.1447(5) 0.7511(12) 0.1896(4) 0.392(14) Uani 1 d . . .
H22A H -0.1173 0.7898 0.2042 0.587 Uiso 1 calc R . .
H22B H -0.1268 0.6954 0.1912 0.587 Uiso 1 calc R . .
H22C H -0.1861 0.7508 0.2008 0.587 Uiso 1 calc R . .
C223 C -0.1838(4) 0.8603(6) 0.1496(4) 0.299(9) Uani 1 d . . .
H22D H -0.1900 0.8781 0.1226 0.448 Uiso 1 calc R . .
H22E H -0.1583 0.9013 0.1640 0.448 Uiso 1 calc R . .
H22F H -0.2246 0.8552 0.1614 0.448 Uiso 1 calc R . .
C224 C -0.1950(4) 0.7178(8) 0.1292(4) 0.316(10) Uani 1 d . . .
H22G H -0.1981 0.7337 0.1018 0.474 Uiso 1 calc R . .
H22H H -0.2364 0.7212 0.1402 0.474 Uiso 1 calc R . .
H22I H -0.1794 0.6609 0.1315 0.474 Uiso 1 calc R . .
C231 C -0.1249(4) 0.7708(4) -0.0066(2) 0.071(2) Uani 1 d . . .
C232 C -0.1952(4) 0.7515(5) -0.0180(3) 0.192(6) Uani 1 d . . .
H23A H -0.1986 0.6957 -0.0289 0.287 Uiso 1 calc R . .
H23B H -0.2108 0.7919 -0.0372 0.287 Uiso 1 calc R . .
H23C H -0.2202 0.7550 0.0052 0.287 Uiso 1 calc R . .
C233 C -0.1211(4) 0.8592(4) 0.0095(2) 0.203(6) Uani 1 d . . .
H23D H -0.1422 0.8973 -0.0088 0.304 Uiso 1 calc R . .
H23E H -0.0772 0.8754 0.0134 0.304 Uiso 1 calc R . .
H23F H -0.1416 0.8614 0.0344 0.304 Uiso 1 calc R . .
C234 C -0.0823(4) 0.7686(5) -0.0437(2) 0.129(3) Uani 1 d . . .
H23G H -0.0843 0.7133 -0.0554 0.194 Uiso 1 calc R . .
H23H H -0.0389 0.7815 -0.0358 0.194 Uiso 1 calc R . .
H23I H -0.0978 0.8097 -0.0627 0.194 Uiso 1 calc R . .
C241 C -0.1097(4) 0.4747(4) 0.0515(2) 0.074(2) Uani 1 d . . .
C242 C -0.1239(5) 0.4541(5) 0.0925(2) 0.182(5) Uani 1 d . . .
H24A H -0.0866 0.4633 0.1093 0.273 Uiso 1 calc R . .
H24B H -0.1365 0.3959 0.0941 0.273 Uiso 1 calc R . .
H24C H -0.1580 0.4895 0.1009 0.273 Uiso 1 calc R . .
C243 C -0.1677(4) 0.4578(4) 0.0247(2) 0.161(5) Uani 1 d . . .
H24D H -0.1576 0.4693 -0.0022 0.241 Uiso 1 calc R . .
H24E H -0.2021 0.4938 0.0322 0.241 Uiso 1 calc R . .
H24F H -0.1802 0.3998 0.0272 0.241 Uiso 1 calc R . .
C244 C -0.0520(4) 0.4147(4) 0.0384(2) 0.141(4) Uani 1 d . . .
H24G H -0.0433 0.4254 0.0113 0.212 Uiso 1 calc R . .
H24H H -0.0639 0.3565 0.0415 0.212 Uiso 1 calc R . .
H24I H -0.0145 0.4264 0.0548 0.212 Uiso 1 calc R . .
Mo3 Mo 0.64978(3) 0.25661(4) 0.07540(2) 0.0756(3) Uani 1 d . . .
O31 O 0.6669(2) 0.2781(2) 0.01871(13) 0.0717(15) Uani 1 d . . .
O32 O 0.6822(2) 0.3462(2) 0.09529(13) 0.1028(17) Uani 1 d . . .
O33 O 0.7481(2) 0.2016(3) 0.07302(14) 0.0734(17) Uani 1 d . . .
O34 O 0.6313(2) 0.1251(3) 0.05427(13) 0.0841(16) Uani 1 d . . .
O35 O 0.5685(2) 0.2808(3) 0.06863(14) 0.1150(18) Uani 1 d . . .
O36 O 0.6489(2) 0.1949(3) 0.12720(13) 0.0900(17) Uani 1 d . . .
C31 C 0.7107(4) 0.2560(4) -0.0056(2) 0.057(2) Uani 1 d . . .
C32 C 0.7678(3) 0.2111(4) 0.0056(2) 0.066(2) Uani 1 d . . .
H32 H 0.7960 0.1977 -0.0140 0.099 Uiso 1 calc R . .
C33 C 0.7833(3) 0.1862(4) 0.0445(3) 0.060(2) Uani 1 d . . .
C34 C 0.6294(3) 0.0563(4) 0.0727(3) 0.074(2) Uani 1 d . . .
C35 C 0.6309(3) 0.0502(4) 0.1134(2) 0.071(3) Uani 1 d . . .
H35 H 0.6250 -0.0028 0.1246 0.106 Uiso 1 calc R . .
C36 C 0.6403(3) 0.1162(5) 0.1376(3) 0.070(2) Uani 1 d . . .
C311 C 0.6948(4) 0.2804(5) -0.0480(2) 0.073(2) Uani 1 d . . .
C312 C 0.6797(3) 0.3767(4) -0.0483(2) 0.111(3) Uani 1 d . . .
H31A H 0.6692 0.3946 -0.0749 0.166 Uiso 1 calc R . .
H31B H 0.7164 0.4074 -0.0382 0.166 Uiso 1 calc R . .
H31C H 0.6442 0.3875 -0.0319 0.166 Uiso 1 calc R . .
C313 C 0.7468(4) 0.2630(5) -0.0775(2) 0.129(4) Uani 1 d . . .
H31D H 0.7561 0.2036 -0.0778 0.194 Uiso 1 calc R . .
H31E H 0.7847 0.2938 -0.0698 0.194 Uiso 1 calc R . .
H31F H 0.7321 0.2807 -0.1035 0.194 Uiso 1 calc R . .
C314 C 0.6285(3) 0.2305(4) -0.0607(2) 0.097(3) Uani 1 d . . .
H31G H 0.6366 0.1708 -0.0615 0.146 Uiso 1 calc R . .
H31H H 0.6133 0.2494 -0.0864 0.146 Uiso 1 calc R . .
H31I H 0.5969 0.2421 -0.0417 0.146 Uiso 1 calc R . .
C321 C 0.8440(4) 0.1374(4) 0.0544(2) 0.075(2) Uani 1 d . . .
C322 C 0.8872(4) 0.1859(5) 0.0819(3) 0.170(5) Uani 1 d . . .
H32A H 0.8989 0.2380 0.0697 0.255 Uiso 1 calc R . .
H32B H 0.9249 0.1532 0.0881 0.255 Uiso 1 calc R . .
H32C H 0.8656 0.1978 0.1058 0.255 Uiso 1 calc R . .
C323 C 0.8297(4) 0.0570(5) 0.0710(3) 0.237(7) Uani 1 d . . .
H32D H 0.8031 0.0255 0.0525 0.356 Uiso 1 calc R . .
H32E H 0.8076 0.0650 0.0950 0.356 Uiso 1 calc R . .
H32F H 0.8686 0.0266 0.0766 0.356 Uiso 1 calc R . .
C324 C 0.8901(4) 0.1270(6) 0.0193(3) 0.197(5) Uani 1 d . . .
H32G H 0.8995 0.1816 0.0086 0.295 Uiso 1 calc R . .
H32H H 0.8701 0.0925 -0.0009 0.295 Uiso 1 calc R . .
H32I H 0.9290 0.1007 0.0289 0.295 Uiso 1 calc R . .
C331 C 0.6159(4) -0.0203(4) 0.0463(2) 0.077(2) Uani 1 d . . .
C332 C 0.6630(4) -0.0934(4) 0.0614(2) 0.130(3) Uani 1 d . . .
H33A H 0.6563 -0.1428 0.0453 0.195 Uiso 1 calc R . .
H33B H 0.6548 -0.1069 0.0884 0.195 Uiso 1 calc R . .
H33C H 0.7064 -0.0748 0.0597 0.195 Uiso 1 calc R . .
C333 C 0.5439(3) -0.0499(4) 0.0504(2) 0.132(3) Uani 1 d . . .
H33D H 0.5357 -0.0985 0.0340 0.198 Uiso 1 calc R . .
H33E H 0.5156 -0.0049 0.0422 0.198 Uiso 1 calc R . .
H33F H 0.5370 -0.0640 0.0775 0.198 Uiso 1 calc R . .
C334 C 0.6317(4) -0.0016(4) 0.0029(2) 0.122(3) Uani 1 d . . .
H33G H 0.6238 -0.0511 -0.0129 0.183 Uiso 1 calc R . .
H33H H 0.6758 0.0143 0.0017 0.183 Uiso 1 calc R . .
H33I H 0.6052 0.0439 -0.0070 0.183 Uiso 1 calc R . .
C341 C 0.6441(4) 0.1111(4) 0.1825(2) 0.077(2) Uani 1 d . . .
C342 C 0.7048(4) 0.1597(5) 0.1990(2) 0.140(4) Uani 1 d . . .
H34A H 0.7065 0.1574 0.2274 0.210 Uiso 1 calc R . .
H34B H 0.7025 0.2176 0.1905 0.210 Uiso 1 calc R . .
H34C H 0.7424 0.1339 0.1891 0.210 Uiso 1 calc R . .
C343 C 0.5844(4) 0.1567(5) 0.1985(2) 0.120(3) Uani 1 d . . .
H34D H 0.5859 0.1542 0.2269 0.180 Uiso 1 calc R . .
H34E H 0.5463 0.1292 0.1883 0.180 Uiso 1 calc R . .
H34F H 0.5842 0.2146 0.1901 0.180 Uiso 1 calc R . .
C344 C 0.6422(4) 0.0169(4) 0.1968(2) 0.157(4) Uani 1 d . . .
H34G H 0.6437 0.0153 0.2252 0.236 Uiso 1 calc R . .
H34H H 0.6782 -0.0130 0.1872 0.236 Uiso 1 calc R . .
H34I H 0.6035 -0.0092 0.1868 0.236 Uiso 1 calc R . .
Mo4 Mo 0.58673(3) -0.24141(3) 0.16602(2) 0.0709(2) Uani 1 d . . .
O41 O 0.5729(2) -0.2181(2) 0.22261(14) 0.0722(15) Uani 1 d . . .
O42 O 0.5396(2) -0.1641(2) 0.14490(13) 0.0988(16) Uani 1 d . . .
O43 O 0.4975(2) -0.3160(3) 0.17527(14) 0.0793(16) Uani 1 d . . .
O44 O 0.6243(2) -0.3610(3) 0.18925(13) 0.0819(16) Uani 1 d . . .
O45 O 0.6644(2) -0.2019(3) 0.16760(15) 0.1127(18) Uani 1 d . . .
O46 O 0.5904(2) -0.3075(3) 0.11623(12) 0.0827(16) Uani 1 d . . .
C41 C 0.5363(3) -0.2456(4) 0.2501(2) 0.051(2) Uani 1 d . . .
C42 C 0.4855(3) -0.3018(4) 0.2434(2) 0.063(2) Uani 1 d . . .
H42 H 0.4620 -0.3177 0.2649 0.094 Uiso 1 calc R . .
C43 C 0.4676(3) -0.3362(4) 0.2056(2) 0.061(2) Uani 1 d . . .
C44 C 0.6323(3) -0.4333(4) 0.1732(3) 0.073(2) Uani 1 d . . .
C45 C 0.6233(3) -0.4439(4) 0.1325(2) 0.070(2) Uani 1 d . . .
H45 H 0.6321 -0.4974 0.1228 0.105 Uiso 1 calc R . .
C46 C 0.6032(3) -0.3854(4) 0.1052(3) 0.062(2) Uani 1 d . . .
C411 C 0.5550(4) -0.2104(5) 0.2902(2) 0.073(2) Uani 1 d . . .
C412 C 0.5441(4) -0.1096(4) 0.2884(2) 0.129(3) Uani 1 d . . .
H41A H 0.5558 -0.0852 0.3136 0.194 Uiso 1 calc R . .
H41B H 0.5000 -0.0980 0.2819 0.194 Uiso 1 calc R . .
H41C H 0.5701 -0.0857 0.2685 0.194 Uiso 1 calc R . .
C413 C 0.5124(4) -0.2476(4) 0.3233(2) 0.103(3) Uani 1 d . . .
H41D H 0.5250 -0.2230 0.3484 0.155 Uiso 1 calc R . .
H41E H 0.5178 -0.3078 0.3246 0.155 Uiso 1 calc R . .
H41F H 0.4683 -0.2346 0.3172 0.155 Uiso 1 calc R . .
C414 C 0.6282(4) -0.2257(5) 0.3011(2) 0.138(4) Uani 1 d . . .
H41G H 0.6387 -0.2014 0.3265 0.206 Uiso 1 calc R . .
H41H H 0.6536 -0.1996 0.2815 0.206 Uiso 1 calc R . .
H41I H 0.6366 -0.2853 0.3018 0.206 Uiso 1 calc R . .
C421 C 0.4089(4) -0.3966(4) 0.2000(2) 0.073(2) Uani 1 d . . .
C422 C 0.3453(3) -0.3436(5) 0.2018(3) 0.167(5) Uani 1 d . . .
H42A H 0.3445 -0.3144 0.2266 0.251 Uiso 1 calc R . .
H42B H 0.3092 -0.3809 0.1992 0.251 Uiso 1 calc R . .
H42C H 0.3434 -0.3033 0.1805 0.251 Uiso 1 calc R . .
C423 C 0.4145(4) -0.4443(5) 0.1623(2) 0.160(4) Uani 1 d . . .
H42D H 0.3784 -0.4813 0.1585 0.240 Uiso 1 calc R . .
H42E H 0.4530 -0.4770 0.1635 0.240 Uiso 1 calc R . .
H42F H 0.4155 -0.4052 0.1406 0.240 Uiso 1 calc R . .
C424 C 0.4099(4) -0.4579(4) 0.2339(2) 0.137(4) Uani 1 d . . .
H42G H 0.4072 -0.4275 0.2583 0.206 Uiso 1 calc R . .
H42H H 0.4489 -0.4897 0.2342 0.206 Uiso 1 calc R . .
H42I H 0.3742 -0.4957 0.2308 0.206 Uiso 1 calc R . .
C431 C 0.6572(5) -0.5047(4) 0.2004(3) 0.094(3) Uani 1 d . . .
C432 C 0.6144(4) -0.5817(4) 0.1929(2) 0.145(4) Uani 1 d . . .
H43A H 0.6281 -0.6269 0.2102 0.218 Uiso 1 calc R . .
H43B H 0.6171 -0.5994 0.1659 0.218 Uiso 1 calc R . .
H43C H 0.5710 -0.5671 0.1980 0.218 Uiso 1 calc R . .
C433 C 0.7267(4) -0.5272(5) 0.1900(3) 0.196(5) Uani 1 d . . .
H43D H 0.7426 -0.5714 0.2071 0.294 Uiso 1 calc R . .
H43E H 0.7533 -0.4781 0.1933 0.294 Uiso 1 calc R . .
H43F H 0.7272 -0.5459 0.1630 0.294 Uiso 1 calc R . .
C434 C 0.6525(4) -0.4806(4) 0.2435(2) 0.161(4) Uani 1 d . . .
H43G H 0.6675 -0.5266 0.2599 0.242 Uiso 1 calc R . .
H43H H 0.6088 -0.4686 0.2489 0.242 Uiso 1 calc R . .
H43I H 0.6781 -0.4314 0.2490 0.242 Uiso 1 calc R . .
C441 C 0.5962(4) -0.4002(5) 0.0619(2) 0.075(2) Uani 1 d . . .
C442 C 0.5441(5) -0.3485(6) 0.0440(2) 0.219(6) Uani 1 d . . .
H44A H 0.5495 -0.2908 0.0523 0.329 Uiso 1 calc R . .
H44B H 0.5039 -0.3693 0.0525 0.329 Uiso 1 calc R . .
H44C H 0.5451 -0.3517 0.0157 0.329 Uiso 1 calc R . .
C443 C 0.6564(5) -0.3620(8) 0.0435(3) 0.262(8) Uani 1 d . . .
H44D H 0.6598 -0.3032 0.0503 0.393 Uiso 1 calc R . .
H44E H 0.6530 -0.3677 0.0152 0.393 Uiso 1 calc R . .
H44F H 0.6937 -0.3914 0.0535 0.393 Uiso 1 calc R . .
C444 C 0.5931(7) -0.4877(6) 0.0509(2) 0.326(10) Uani 1 d . . .
H44G H 0.6284 -0.5174 0.0634 0.489 Uiso 1 calc R . .
H44H H 0.5950 -0.4927 0.0227 0.489 Uiso 1 calc R . .
H44I H 0.5538 -0.5116 0.0593 0.489 Uiso 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
Mo1 O12 1.704(4) . ?
Mo1 O15 1.734(4) . ?
Mo1 O11 2.021(4) . ?
Mo1 O16 2.021(4) . ?
Mo1 O14 2.200(4) . ?
Mo1 O13 2.234(4) . ?
O11 C11 1.285(7) . ?
O13 C13 1.256(6) . ?
O14 C14 1.256(6) . ?
O16 C16 1.355(6) . ?
C11 C12 1.389(8) . ?
C11 C111 1.548(8) . ?
C12 C13 1.423(7) . ?
C12 H12 0.9300 . ?
C13 C121 1.575(8) . ?
C14 C15 1.382(8) . ?
C14 C131 1.572(8) . ?
C15 C16 1.382(8) . ?
C15 H15 0.9300 . ?
C16 C141 1.588(8) . ?
C111 C112 1.530(7) . ?
C111 C113 1.555(8) . ?
C111 C114 1.558(9) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C121 C122 1.523(8) . ?
C121 C123 1.559(7) . ?
C121 C124 1.577(8) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C124 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C124 H12I 0.9600 . ?
C131 C133 1.415(10) . ?
C131 C134 1.466(10) . ?
C131 C132 1.548(11) . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13E 0.9600 . ?
C133 H13F 0.9600 . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C141 C144 1.494(9) . ?
C141 C142 1.507(10) . ?
C141 C143 1.522(8) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
Mo2 O22 1.698(4) . ?
Mo2 O25 1.742(4) . ?
Mo2 O21 1.992(4) . ?
Mo2 O26 1.998(4) . ?
Mo2 O24 2.210(4) . ?
Mo2 O23 2.241(5) . ?
O21 C21 1.299(7) . ?
O23 C23 1.263(7) . ?
O24 C24 1.287(6) . ?
O26 C26 1.309(6) . ?
C21 C22 1.395(8) . ?
C21 C211 1.543(8) . ?
C22 C23 1.405(8) . ?
C22 H22 0.9300 . ?
C23 C221 1.581(9) . ?
C24 C25 1.399(7) . ?
C24 C231 1.557(8) . ?
C25 C26 1.370(7) . ?
C25 H25 0.9300 . ?
C26 C241 1.572(7) . ?
C211 C214 1.481(8) . ?
C211 C213 1.503(9) . ?
C211 C212 1.533(7) . ?
C212 H21A 0.9600 . ?
C212 H21B 0.9600 . ?
C212 H21C 0.9600 . ?
C213 H21D 0.9600 . ?
C213 H21E 0.9600 . ?
C213 H21F 0.9600 . ?
C214 H21G 0.9600 . ?
C214 H21H 0.9600 . ?
C214 H21I 0.9600 . ?
C221 C222 1.365(11) . ?
C221 C224 1.488(9) . ?
C221 C223 1.509(10) . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C224 H22G 0.9600 . ?
C224 H22H 0.9600 . ?
C224 H22I 0.9600 . ?
C231 C233 1.503(8) . ?
C231 C232 1.540(8) . ?
C231 C234 1.570(9) . ?
C232 H23A 0.9600 . ?
C232 H23B 0.9600 . ?
C232 H23C 0.9600 . ?
C233 H23D 0.9600 . ?
C233 H23E 0.9600 . ?
C233 H23F 0.9600 . ?
C234 H23G 0.9600 . ?
C234 H23H 0.9600 . ?
C234 H23I 0.9600 . ?
C241 C242 1.465(9) . ?
C241 C243 1.510(8) . ?
C241 C244 1.613(9) . ?
C242 H24A 0.9600 . ?
C242 H24B 0.9600 . ?
C242 H24C 0.9600 . ?
C243 H24D 0.9600 . ?
C243 H24E 0.9600 . ?
C243 H24F 0.9600 . ?
C244 H24G 0.9600 . ?
C244 H24H 0.9600 . ?
C244 H24I 0.9600 . ?
Mo3 O32 1.698(4) . ?
Mo3 O35 1.752(4) . ?
Mo3 O31 1.994(5) . ?
Mo3 O36 2.006(4) . ?
Mo3 O34 2.229(4) . ?
Mo3 O33 2.242(5) . ?
O31 C31 1.307(7) . ?
O33 C33 1.264(8) . ?
O34 C34 1.255(7) . ?
O36 C36 1.309(7) . ?
C31 C32 1.429(8) . ?
C31 C311 1.508(9) . ?
C32 C33 1.398(8) . ?
C32 H32 0.9300 . ?
C33 C321 1.514(9) . ?
C34 C35 1.380(8) . ?
C34 C331 1.526(9) . ?
C35 C36 1.337(8) . ?
C35 H35 0.9300 . ?
C36 C341 1.520(9) . ?
C311 C313 1.532(9) . ?
C311 C312 1.555(7) . ?
C311 C314 1.640(8) . ?
C312 H31A 0.9600 . ?
C312 H31B 0.9600 . ?
C312 H31C 0.9600 . ?
C313 H31D 0.9600 . ?
C313 H31E 0.9600 . ?
C313 H31F 0.9600 . ?
C314 H31G 0.9600 . ?
C314 H31H 0.9600 . ?
C314 H31I 0.9600 . ?
C321 C323 1.426(8) . ?
C321 C322 1.486(8) . ?
C321 C324 1.568(10) . ?
C322 H32A 0.9600 . ?
C322 H32B 0.9600 . ?
C322 H32C 0.9600 . ?
C323 H32D 0.9600 . ?
C323 H32E 0.9600 . ?
C323 H32F 0.9600 . ?
C324 H32G 0.9600 . ?
C324 H32H 0.9600 . ?
C324 H32I 0.9600 . ?
C331 C334 1.545(9) . ?
C331 C333 1.591(9) . ?
C331 C332 1.592(8) . ?
C332 H33A 0.9600 . ?
C332 H33B 0.9600 . ?
C332 H33C 0.9600 . ?
C333 H33D 0.9600 . ?
C333 H33E 0.9600 . ?
C333 H33F 0.9600 . ?
C334 H33G 0.9600 . ?
C334 H33H 0.9600 . ?
C334 H33I 0.9600 . ?
C341 C343 1.560(8) . ?
C341 C342 1.568(8) . ?
C341 C344 1.568(8) . ?
C342 H34A 0.9600 . ?
C342 H34B 0.9600 . ?
C342 H34C 0.9600 . ?
C343 H34D 0.9600 . ?
C343 H34E 0.9600 . ?
C343 H34F 0.9600 . ?
C344 H34G 0.9600 . ?
C344 H34H 0.9600 . ?
C344 H34I 0.9600 . ?
Mo4 O42 1.711(4) . ?
Mo4 O45 1.742(4) . ?
Mo4 O41 1.982(5) . ?
Mo4 O46 1.986(4) . ?
Mo4 O44 2.183(4) . ?
Mo4 O43 2.244(5) . ?
O41 C41 1.304(7) . ?
O43 C43 1.265(7) . ?
O44 C44 1.280(7) . ?
O46 C46 1.318(6) . ?
C41 C42 1.398(7) . ?
C41 C411 1.502(8) . ?
C42 C43 1.424(8) . ?
C42 H42 0.9300 . ?
C43 C421 1.564(8) . ?
C44 C45 1.391(8) . ?
C44 C431 1.536(9) . ?
C45 C46 1.363(7) . ?
C45 H45 0.9300 . ?
C46 C441 1.486(8) . ?
C411 C413 1.577(9) . ?
C411 C414 1.581(8) . ?
C411 C412 1.611(8) . ?
C412 H41A 0.9600 . ?
C412 H41B 0.9600 . ?
C412 H41C 0.9600 . ?
C413 H41D 0.9600 . ?
C413 H41E 0.9600 . ?
C413 H41F 0.9600 . ?
C414 H41G 0.9600 . ?
C414 H41H 0.9600 . ?
C414 H41I 0.9600 . ?
C421 C423 1.491(8) . ?
C421 C424 1.500(8) . ?
C421 C422 1.579(8) . ?
C422 H42A 0.9600 . ?
C422 H42B 0.9600 . ?
C422 H42C 0.9600 . ?
C423 H42D 0.9600 . ?
C423 H42E 0.9600 . ?
C423 H42F 0.9600 . ?
C424 H42G 0.9600 . ?
C424 H42H 0.9600 . ?
C424 H42I 0.9600 . ?
C431 C434 1.513(9) . ?
C431 C432 1.528(8) . ?
C431 C433 1.554(10) . ?
C432 H43A 0.9600 . ?
C432 H43B 0.9600 . ?
C432 H43C 0.9600 . ?
C433 H43D 0.9600 . ?
C433 H43E 0.9600 . ?
C433 H43F 0.9600 . ?
C434 H43G 0.9600 . ?
C434 H43H 0.9600 . ?
C434 H43I 0.9600 . ?
C441 C444 1.434(9) . ?
C441 C442 1.472(8) . ?
C441 C443 1.553(10) . ?
C442 H44A 0.9600 . ?
C442 H44B 0.9600 . ?
C442 H44C 0.9600 . ?
C443 H44D 0.9600 . ?
C443 H44E 0.9600 . ?
C443 H44F 0.9600 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
