# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1253 data_global _publ_contact_author ;Jean-Pierre Gesson Laboratoire de Chimie XII Universit\'e de Poitiers et CNRS 40 Avenue du Recteur Pineau 86022 Poitiers Cedex France ; _publ_contact_author_email 'jean-pierre.gesson@campus.univ-poitiers.fr ' _publ_contact_author_fax '(33 5 49 45 35 01) ' _publ_contact_author_phone '(33 5 49 45 38 62) ' _publ_requested_journal 'J. Chem. Soc. Chem. Commun.' loop_ _publ_author_name _publ_author_address 'Bonnarme, Vincent' ; Laboratoire de Chimie XII Universit\'e de Poitiers et CNRS 40 Avenue du Recteur Pineau 86022 Poitiers Cedex France ; 'Cousson, Alain' ; Laboratoire L\'eon Brillouin C.E. Saclay 91191 Gif-sur-Yvette C\'edex France ; 'Gesson, Jean-Pierre' ; Laboratoire de Chimie XII Universit\'e de Poitiers et CNRS 40 Avenue du Recteur Pineau 86022 Poitiers Cedex France ; 'Mondon, Martine' ; Laboratoire de Chimie XII Universit\'e de Poitiers et CNRS 40 Avenue du Recteur Pineau 86022 Poitiers Cedex France ; data_1 _publ_section_title ;Cyclodimerization and Diels-Alder Reaction of a Spiroepoxycyclohexadienone with an Orthoquinodimethane Structure. ; _audit_creation_method CRYSTALS _audit_creation_date 04/03/98 _cell_length_a 16.578(7) _cell_angle_alpha 90.00(6) _cell_length_b 25.37(1) _cell_angle_beta 105.99(7) _cell_length_c 20.826(8) _cell_angle_gamma 90.00(6) _cell_volume 8420(2) _symmetry_space_group_name_H-M 'P 1 21/N 1 ' loop_ _symmetry_equiv_pos_as_xyz 'X,Y,Z' '-X,-Y,-Z' '-X+1/2,Y+1/2,-Z+1/2' 'X+1/2,-Y+1/2,Z+1/2' _atom_type_scat_source 'International_Tables_Vol_IV_Table_2.2B' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c 'C ' 0.0170 0.0090 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'O ' 0.0470 0.0320 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 _chemical_formula_structural ' C 104 H 96 O 24 ' _chemical_formula_weight 1729.89 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15 _cell_measurement_theta_max 20 _exptl_crystal_description ' needle ' _exptl_crystal_colour ' colourless ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_max 0.10 _exptl_crystal_density_diffrn 1.36 _exptl_crystal_density_meas 0.00 _exptl_crystal_F_000 3659.17 _exptl_absorpt_coefficient_mu 7.53 _exptl_absorpt_correction_type 'empirical via \y scans' _exptl_absorpt_correction_T_min 0.64 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_number 2 _diffrn_reflns_number 8712 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 50.00 _reflns_limit_h_min -16 _reflns_limit_h_max 15 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 20 _refine_ls_number_reflns 3030 _refine_ls_number_parmeters 1250 _refine_ls_R_factor_obs 0.093933 _refine_ls_wR_factor_obs 0.105327 _refine_ls_restrained_S_obs 1.5305 _refine_ls_shift/esd_max 0.557308 _diffrn_radiation_type 'Cu_K\a' _chemical_name_systematic ; ? ; _chemical_melting_point ? _cell_formula_units_Z 16 _diffrn_ambient_temperature 300 _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' Enraf-nonius CAD4 ' _diffrn_radiation_source 'fine-focus sealed tube' _computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_data_reduction 'CRYSTALS ' _computing_structure_refinement 'CRYSTALS ' _computing_molecular_graphics 'CRYSTALS ' _computing_publication_material 'CRYSTALS ' _refine_ls_matrix_type full _reflns_observed_criterion I>3\s(I) _refine_ls_weighting_scheme 'three_term_Chebychev_polynomial' _atom_sites_solution_primary Direct_Methods _atom_sites_solution_hydrogen Geometric loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type O(1) 1.1688(6) 0.2936(4) 0.6607(5) 0.0523 1.0000 Uani O(2) 1.0491(6) 0.3018(4) 0.3900(5) 0.0521 1.0000 Uani O(3) 1.1326(6) 0.1873(4) 0.6530(4) 0.0446 1.0000 Uani O(4) 1.0455(6) 0.1959(4) 0.3942(4) 0.0435 1.0000 Uani O(5) 1.2517(6) 0.1792(5) 0.7389(6) 0.0638 1.0000 Uani O(6) 0.9327(7) 0.2072(6) 0.3070(6) 0.0756 1.0000 Uani O(21) 0.6905(6) 0.3194(4) 0.4361(4) 0.0473 1.0000 Uani O(22) 0.5139(6) 0.3172(4) 0.6251(4) 0.0499 1.0000 Uani O(23) 0.6734(5) 0.2139(4) 0.4346(4) 0.0417 1.0000 Uani O(24) 0.5171(5) 0.2089(4) 0.6165(5) 0.0451 1.0000 Uani O(25) 0.8112(7) 0.2152(6) 0.4322(8) 0.0842 1.0000 Uani O(26) 0.3811(7) 0.2085(6) 0.6175(7) 0.0833 1.0000 Uani O(31) 0.6915(6) -0.0466(4) 0.6095(5) 0.0459 1.0000 Uani O(32) 0.8158(5) -0.0482(4) 0.8811(4) 0.0361 1.0000 Uani O(33) 0.7022(5) 0.0596(3) 0.6187(4) 0.0273 1.0000 Uani O(34) 0.7906(5) 0.0570(3) 0.8774(4) 0.0264 1.0000 Uani O(35) 0.5860(7) 0.0564(5) 0.5328(5) 0.0593 1.0000 Uani O(36) 0.9069(6) 0.0580(5) 0.9635(5) 0.0551 1.0000 Uani O(41) 0.1690(5) -0.0749(3) 0.8454(4) 0.0302 1.0000 Uani O(42) 0.3440(5) -0.0687(4) 0.6592(4) 0.0358 1.0000 Uani O(43) 0.1675(5) 0.0315(3) 0.8405(4) 0.0252 1.0000 Uani O(44) 0.3287(5) 0.0385(3) 0.6589(4) 0.0296 1.0000 Uani O(45) 0.0351(6) 0.0270(5) 0.8429(6) 0.0621 1.0000 Uani O(46) 0.4613(6) 0.0395(5) 0.6559(5) 0.0599 1.0000 Uani C(1) 1.1884(8) 0.2034(4) 0.4940(7) 0.0310 1.0000 Uani C(2) 1.2295(8) 0.1718(3) 0.4595(7) 0.0330 1.0000 Uani C(3) 1.2789(9) 0.1949(3) 0.4209(7) 0.0607 1.0000 Uani C(4) 1.2897(9) 0.2503(3) 0.4179(7) 0.0623 1.0000 Uani C(5) 1.2489(9) 0.2795(3) 0.4574(7) 0.0474 1.0000 Uani C(6) 1.1982(7) 0.2584(4) 0.4933(6) 0.0312 1.0000 Uani C(7) 1.1624(8) 0.2931(5) 0.5398(7) 0.0303 1.0000 Uani C(8) 1.062(1) 0.3003(5) 0.5119(8) 0.0370 1.0000 Uani C(9) 0.9957(7) 0.2234(4) 0.5540(6) 0.0264 1.0000 Uani C(10) 0.9492(8) 0.2010(3) 0.5912(6) 0.0344 1.0000 Uani C(11) 0.9101(8) 0.2328(3) 0.6268(7) 0.0562 1.0000 Uani C(12) 0.9294(9) 0.2895(3) 0.6310(7) 0.0628 1.0000 Uani C(13) 0.9753(9) 0.3098(3) 0.5955(7) 0.0480 1.0000 Uani C(14) 1.0121(8) 0.2789(4) 0.5568(6) 0.0355 1.0000 Uani C(15) 1.0353(9) 0.1929(6) 0.5081(9) 0.0427 1.0000 Uani C(16) 1.135(1) 0.1828(5) 0.5352(7) 0.0352 1.0000 Uani C(17) 1.1789(9) 0.2035(6) 0.6066(7) 0.0431 1.0000 Uani C(18) 1.1881(8) 0.2660(5) 0.6044(6) 0.0260 1.0000 Uani C(19) 1.2569(7) 0.2900(6) 0.6591(7) 0.0537 1.0000 Uani C(20) 1.0043(8) 0.2200(5) 0.4396(6) 0.0238 1.0000 Uani C(21) 1.0205(7) 0.2788(5) 0.4428(5) 0.0261 1.0000 Uani C(22) 0.9656(8) 0.3123(6) 0.3952(8) 0.0629 1.0000 Uani C(23) 1.0079(8) 0.1980(6) 0.3301(6) 0.0518 1.0000 Uani C(24) 1.065(1) 0.1881(8) 0.2879(9) 0.0720 1.0000 Uani C(25) 1.1765(7) 0.1783(6) 0.7173(5) 0.0390 1.0000 Uani C(26) 1.117(1) 0.1682(7) 0.7568(8) 0.0612 1.0000 Uani C(31) 0.6760(8) 0.2362(3) 0.6082(4) 0.0294 1.0000 Uani C(32) 0.7052(9) 0.2071(3) 0.6681(4) 0.0426 1.0000 Uani C(33) 0.739(1) 0.2337(3) 0.7316(4) 0.0579 1.0000 Uani C(34) 0.7432(9) 0.2888(3) 0.7328(4) 0.0560 1.0000 Uani C(35) 0.7143(9) 0.3174(3) 0.6710(4) 0.0394 1.0000 Uani C(36) 0.6816(8) 0.2915(3) 0.6096(4) 0.0325 1.0000 Uani C(37) 0.6497(8) 0.3203(5) 0.5463(6) 0.0281 1.0000 Uani C(38) 0.5494(9) 0.3218(5) 0.5148(7) 0.0373 1.0000 Uani C(39) 0.5163(8) 0.2421(4) 0.4439(4) 0.0321 1.0000 Uani C(40) 0.4881(9) 0.2151(3) 0.3831(4) 0.0500 1.0000 Uani C(41) 0.4566(9) 0.2471(3) 0.3249(4) 0.0489 1.0000 Uani C(42) 0.459(1) 0.3019(3) 0.3297(4) 0.0612 1.0000 Uani C(43) 0.4862(8) 0.3233(3) 0.3895(4) 0.0292 1.0000 Uani C(44) 0.5176(8) 0.2968(4) 0.4469(4) 0.0318 1.0000 Uani C(45) 0.5460(9) 0.2124(5) 0.5081(8) 0.0329 1.0000 Uani C(46) 0.6449(9) 0.2106(5) 0.5424(7) 0.0353 1.0000 Uani C(47) 0.7008(9) 0.2329(6) 0.5038(6) 0.0341 1.0000 Uani C(48) 0.6983(8) 0.2959(5) 0.5022(6) 0.0348 1.0000 Uani C(49) 0.7741(8) 0.3217(7) 0.4921(7) 0.0516 1.0000 Uani C(50) 0.4907(9) 0.2344(6) 0.5501(5) 0.0276 1.0000 Uani C(51) 0.5006(8) 0.2953(6) 0.5584(6) 0.0390 1.0000 Uani C(52) 0.4325(8) 0.3248(6) 0.5748(7) 0.0498 1.0000 Uani C(53) 0.4538(7) 0.1984(7) 0.6438(7) 0.0590 1.0000 Uani C(54) 0.486(1) 0.1740(7) 0.7122(7) 0.0574 1.0000 Uani C(55) 0.7375(7) 0.2097(6) 0.4023(6) 0.0462 1.0000 Uani C(56) 0.703(1) 0.1977(7) 0.3321(6) 0.0446 1.0000 Uani C(61) 0.6531(8) 0.0307(4) 0.7776(6) 0.0320 1.0000 Uani C(62) 0.6070(9) 0.0548(5) 0.8143(7) 0.0463 1.0000 Uani C(63) 0.5659(9) 0.0239(6) 0.8527(7) 0.0379 1.0000 Uani C(64) 0.5744(9) -0.0289(6) 0.8521(7) 0.0461 1.0000 Uani C(65) 0.6196(9) -0.0539(4) 0.8162(7) 0.0389 1.0000 Uani C(66) 0.6585(8) -0.0236(4) 0.7774(6) 0.0367 1.0000 Uani C(67) 0.708(1) -0.0487(5) 0.7339(7) 0.0290 1.0000 Uani C(68) 0.8067(9) -0.0442(5) 0.7585(7) 0.0252 1.0000 Uani C(69) 0.8429(7) 0.0405(3) 0.7178(6) 0.0236 1.0000 Uani C(70) 0.8895(8) 0.0712(4) 0.6852(7) 0.0379 1.0000 Uani C(71) 0.9348(8) 0.0480(5) 0.6469(7) 0.0471 1.0000 Uani C(72) 0.9362(8) -0.0063(5) 0.6428(6) 0.0292 1.0000 Uani C(73) 0.8929(8) -0.0381(4) 0.6750(6) 0.0237 1.0000 Uani C(74) 0.8482(8) -0.0144(3) 0.7142(6) 0.0263 1.0000 Uani C(75) 0.7958(8) 0.0635(5) 0.7636(6) 0.0172 1.0000 Uani C(76) 0.6971(7) 0.0602(5) 0.7350(6) 0.0233 1.0000 Uani C(77) 0.6606(8) 0.0367(5) 0.6645(6) 0.0230 1.0000 Uani C(78) 0.6682(8) -0.0231(5) 0.6645(6) 0.0338 1.0000 Uani C(79) 0.6072(7) -0.0544(7) 0.6163(7) 0.0408 1.0000 Uani C(80) 0.8351(7) 0.0400(5) 0.8321(6) 0.0241 1.0000 Uani C(81) 0.8372(8) -0.0215(5) 0.8274(6) 0.0164 1.0000 Uani C(82) 0.9025(7) -0.0500(6) 0.8783(7) 0.0464 1.0000 Uani C(83) 0.8321(7) 0.0606(6) 0.9424(5) 0.0396 1.0000 Uani C(84) 0.7726(9) 0.0683(6) 0.9841(7) 0.0411 1.0000 Uani C(85) 0.6591(7) 0.0630(6) 0.5525(5) 0.0261 1.0000 Uani C(86) 0.718(1) 0.0741(6) 0.5113(7) 0.0450 1.0000 Uani C(91) 0.1706(7) 0.0033(3) 0.6661(4) 0.0221 1.0000 Uani C(92) 0.1397(8) 0.0284(3) 0.6059(4) 0.0387 1.0000 Uani C(93) 0.1096(8) -0.0004(3) 0.5491(4) 0.0304 1.0000 Uani C(94) 0.1119(9) -0.0541(3) 0.5517(4) 0.0457 1.0000 Uani C(95) 0.1431(8) -0.0799(3) 0.6110(4) 0.0342 1.0000 Uani C(96) 0.1736(7) -0.0513(4) 0.6691(5) 0.0072 1.0000 Uani C(97) 0.2082(8) -0.0761(5) 0.7379(6) 0.0129 1.0000 Uani C(98) 0.3052(7) -0.0709(5) 0.7670(6) 0.0204 1.0000 Uani C(99) 0.3265(8) 0.0109(3) 0.8339(4) 0.0250 1.0000 Uani C(100) 0.3546(7) 0.0400(3) 0.8927(4) 0.0240 1.0000 Uani C(101) 0.3880(9) 0.0124(3) 0.9511(4) 0.0474 1.0000 Uani C(102) 0.3960(8) -0.0419(3) 0.9521(4) 0.0366 1.0000 Uani C(103) 0.3660(8) -0.0702(3) 0.8929(4) 0.0391 1.0000 Uani C(104) 0.3329(8) -0.0433(3) 0.8339(5) 0.0259 1.0000 Uani C(105) 0.2960(8) 0.0378(5) 0.7665(7) 0.0300 1.0000 Uani C(106) 0.1982(8) 0.0334(5) 0.7325(6) 0.0230 1.0000 Uani C(107) 0.1464(8) 0.0081(5) 0.7759(5) 0.0209 1.0000 Uani C(108) 0.1566(7) -0.0519(5) 0.7797(5) 0.0222 1.0000 Uani C(109) 0.0915(6) -0.0836(5) 0.7952(6) 0.0258 1.0000 Uani C(110) 0.3500(7) 0.0167(5) 0.7243(5) 0.0156 1.0000 Uani C(111) 0.3517(7) -0.0447(5) 0.7219(5) 0.0164 1.0000 Uani C(112) 0.4232(7) -0.0723(6) 0.7090(6) 0.0430 1.0000 Uani C(113) 0.3896(7) 0.0485(6) 0.6301(6) 0.0344 1.0000 Uani C(114) 0.354(1) 0.0694(7) 0.5614(6) 0.0559 1.0000 Uani C(115) 0.1067(7) 0.0387(5) 0.8679(5) 0.0255 1.0000 Uani C(116) 0.136(1) 0.0588(7) 0.9377(6) 0.0500 1.0000 Uani H(21) 1.224(8) 0.1324(5) 0.461(6) 0.087(7) 1.0000 Uiso H(31) 1.306(9) 0.1710(7) 0.395(7) 0.110(7) 1.0000 Uiso H(41) 1.328(8) 0.2662(8) 0.392(7) 0.111(7) 1.0000 Uiso H(51) 1.259(8) 0.319(1) 0.460(6) 0.093(7) 1.0000 Uiso H(71) 1.1918 0.3295 0.5470 0.094(7) 1.0000 Uiso H(81) 1.0513 0.3391 0.5070 0.086(7) 1.0000 Uiso H(101) 0.946(7) 0.1610(5) 0.595(6) 0.084(7) 1.0000 Uiso H(111) 0.873(8) 0.218(1) 0.653(6) 0.111(7) 1.0000 Uiso H(121) 0.903(8) 0.313(1) 0.659(6) 0.111(7) 1.0000 Uiso H(131) 0.981(8) 0.3495(6) 0.595(6) 0.082(7) 1.0000 Uiso H(151) 1.0131 0.1566 0.5067 0.099(7) 1.0000 Uiso H(161) 1.1395 0.1433 0.5331 0.079(7) 1.0000 Uiso H(171) 1.2333 0.1843 0.6241 0.091(7) 1.0000 Uiso H(191) 1.2889 0.3238 0.6515 0.086(7) 1.0000 Uiso H(192) 1.3000 0.2679 0.6919 0.086(7) 1.0000 Uiso H(201) 0.9413 0.2133 0.4216 0.079(7) 1.0000 Uiso H(221) 0.9531 0.3483 0.4103 0.094(7) 1.0000 Uiso H(222) 0.9171 0.2975 0.3628 0.094(7) 1.0000 Uiso H(241) 1.0321 0.1885 0.2403 0.117(7) 1.0000 Uiso H(242) 1.1100 0.2146 0.2971 0.117(7) 1.0000 Uiso H(243) 1.0913 0.1515 0.2987 0.117(7) 1.0000 Uiso H(261) 1.1471 0.1625 0.8053 0.111(7) 1.0000 Uiso H(262) 1.0773 0.1994 0.7542 0.111(7) 1.0000 Uiso H(263) 1.0819 0.1364 0.7396 0.111(7) 1.0000 Uiso H(321) 0.700(9) 0.1671(7) 0.667(1) 0.091(7) 1.0000 Uiso H(331) 0.75(1) 0.2123(8) 0.774(1) 0.110(7) 1.0000 Uiso H(341) 0.77(1) 0.3071(7) 0.778(1) 0.105(7) 1.0000 Uiso H(351) 0.717(9) 0.3568(5) 0.672(1) 0.088(7) 1.0000 Uiso H(371) 0.6623 0.3582 0.5542 0.076(7) 1.0000 Uiso H(381) 0.5365 0.3605 0.5120 0.077(7) 1.0000 Uiso H(401) 0.485(9) 0.1748(5) 0.382(1) 0.099(7) 1.0000 Uiso H(411) 0.44(1) 0.2307(6) 0.280(1) 0.098(7) 1.0000 Uiso H(421) 0.44(1) 0.3236(6) 0.2887(8) 0.107(7) 1.0000 Uiso H(431) 0.483(9) 0.3628(6) 0.392(1) 0.082(7) 1.0000 Uiso H(451) 0.5334 0.1740 0.4986 0.088(7) 1.0000 Uiso H(461) 0.6546 0.1711 0.5489 0.094(7) 1.0000 Uiso H(471) 0.7601 0.2176 0.5267 0.085(7) 1.0000 Uiso H(491) 0.8022 0.3534 0.5173 0.119(7) 1.0000 Uiso H(492) 0.8265 0.2968 0.4903 0.119(7) 1.0000 Uiso H(501) 0.4283 0.2272 0.5310 0.076(7) 1.0000 Uiso H(521) 0.4144 0.3606 0.5543 0.104(7) 1.0000 Uiso H(522) 0.3798 0.3063 0.5794 0.104(7) 1.0000 Uiso H(541) 0.4381 0.1680 0.7317 0.105(7) 1.0000 Uiso H(542) 0.5262 0.1999 0.7418 0.105(7) 1.0000 Uiso H(543) 0.5154 0.1408 0.7093 0.105(7) 1.0000 Uiso H(561) 0.7502 0.1948 0.3106 0.094(7) 1.0000 Uiso H(562) 0.6630 0.2248 0.3105 0.094(7) 1.0000 Uiso H(563) 0.6747 0.1623 0.3293 0.094(7) 1.0000 Uiso H(621) 0.605(9) 0.0947(7) 0.816(7) 0.095(7) 1.0000 Uiso H(631) 0.530(8) 0.040(1) 0.878(7) 0.093(7) 1.0000 Uiso H(641) 0.545(9) -0.050(1) 0.879(7) 0.106(7) 1.0000 Uiso H(651) 0.627(8) -0.093(1) 0.820(6) 0.084(7) 1.0000 Uiso H(671) 0.7026 -0.0883 0.7352 0.082(7) 1.0000 Uiso H(681) 0.8325 -0.0801 0.7581 0.079(7) 1.0000 Uiso H(701) 0.887(7) 0.1103(6) 0.688(6) 0.075(7) 1.0000 Uiso H(711) 0.970(8) 0.0694(9) 0.624(6) 0.084(7) 1.0000 Uiso H(721) 0.972(7) -0.0236(8) 0.617(6) 0.075(7) 1.0000 Uiso H(731) 0.894(8) -0.0778(7) 0.670(6) 0.068(7) 1.0000 Uiso H(751) 0.8079 0.1028 0.7690 0.072(7) 1.0000 Uiso H(761) 0.6837 0.0989 0.7349 0.071(7) 1.0000 Uiso H(771) 0.6007 0.0473 0.6455 0.071(7) 1.0000 Uiso H(791) 0.5888 -0.0895 0.6283 0.094(7) 1.0000 Uiso H(792) 0.5585 -0.0367 0.5833 0.094(7) 1.0000 Uiso H(801) 0.8930 0.0549 0.8515 0.067(7) 1.0000 Uiso H(821) 0.9478 -0.0299 0.9123 0.098(7) 1.0000 Uiso H(822) 0.9279 -0.0834 0.8670 0.098(7) 1.0000 Uiso H(841) 0.8043 0.0717 1.0322 0.087(7) 1.0000 Uiso H(842) 0.7401 0.1022 0.9697 0.087(7) 1.0000 Uiso H(843) 0.7325 0.0385 0.9777 0.087(7) 1.0000 Uiso H(861) 0.6859 0.0763 0.4631 0.088(7) 1.0000 Uiso H(862) 0.7465 0.1081 0.5264 0.088(7) 1.0000 Uiso H(863) 0.7599 0.0450 0.5179 0.088(7) 1.0000 Uiso H(921) 0.139(9) 0.0684(5) 0.603(1) 0.078(7) 1.0000 Uiso H(931) 0.085(9) 0.0164(6) 0.504(1) 0.087(7) 1.0000 Uiso H(941) 0.092(9) -0.0755(6) 0.510(1) 0.092(7) 1.0000 Uiso H(951) 0.147(8) -0.1190(6) 0.613(1) 0.080(7) 1.0000 Uiso H(971) 0.2019 -0.1147 0.7372 0.071(7) 1.0000 Uiso H(981) 0.3198 -0.1090 0.7708 0.065(7) 1.0000 Uiso H(1001) 0.349(9) 0.0795(7) 0.893(1) 0.079(7) 1.0000 Uiso H(1011) 0.409(9) 0.0320(8) 0.994(1) 0.093(7) 1.0000 Uiso H(1021) 0.422(9) -0.0606(8) 0.995(1) 0.080(7) 1.0000 Uiso H(1031) 0.368(9) -0.1099(5) 0.893(1) 0.088(7) 1.0000 Uiso H(1051) 0.3060 0.0766 0.7710 0.074(7) 1.0000 Uiso H(1061) 0.1870 0.0728 0.7254 0.070(7) 1.0000 Uiso H(1071) 0.0843 0.0182 0.7585 0.067(7) 1.0000 Uiso H(1091) 0.0388 -0.0655 0.7983 0.071(7) 1.0000 Uiso H(1092) 0.0777 -0.1185 0.7741 0.071(7) 1.0000 Uiso H(1101) 0.4086 0.0307 0.7426 0.061(7) 1.0000 Uiso H(1121) 0.4425 -0.1061 0.7318 0.089(7) 1.0000 Uiso H(1122) 0.4725 -0.0517 0.7031 0.089(7) 1.0000 Uiso H(1141) 0.3973 0.0774 0.5403 0.100(7) 1.0000 Uiso H(1142) 0.3216 0.1034 0.5660 0.100(7) 1.0000 Uiso H(1143) 0.3117 0.0438 0.5353 0.100(7) 1.0000 Uiso H(1161) 0.0852 0.0637 0.9558 0.096(7) 1.0000 Uiso H(1162) 0.1741 0.0325 0.9667 0.096(7) 1.0000 Uiso H(1163) 0.1652 0.0933 0.9400 0.096(7) 1.0000 Uiso 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 O(1) 0.07(1) 0.045(9) 0.049(8) -0.010(7) 0.016(7) 0.001(7) O(2) 0.06(1) 0.047(9) 0.058(9) 0.016(7) 0.024(8) 0.004(7) O(3) 0.062(9) 0.036(9) 0.053(8) 0.007(7) 0.028(8) -0.006(7) O(4) 0.048(8) 0.052(9) 0.032(8) -0.001(7) -0.005(7) 0.005(7) O(5) 0.045(9) 0.06(1) 0.09(1) 0.013(8) 0.006(8) 0.001(8) O(6) 0.06(1) 0.11(1) 0.07(1) -0.024(9) 0.012(9) 0.00(1) O(21) 0.09(1) 0.034(9) 0.051(8) 0.012(7) 0.035(8) 0.005(7) O(22) 0.057(9) 0.05(1) 0.043(8) 0.007(7) 0.014(7) 0.013(7) O(23) 0.034(7) 0.048(9) 0.048(8) -0.017(6) 0.005(6) 0.004(6) O(24) 0.035(8) 0.052(9) 0.066(9) 0.010(7) 0.022(7) -0.009(7) O(25) 0.04(1) 0.14(2) 0.17(2) -0.07(1) 0.04(1) -0.01(1) O(26) 0.06(1) 0.13(2) 0.10(1) 0.03(1) 0.03(1) -0.00(1) O(31) 0.052(9) 0.044(9) 0.040(8) 0.005(6) 0.003(7) 0.002(7) O(32) 0.037(8) 0.027(8) 0.053(8) 0.009(6) 0.014(6) -0.003(6) O(33) 0.035(7) 0.025(7) 0.028(7) 0.012(6) 0.008(6) 0.005(6) O(34) 0.032(7) 0.029(8) 0.024(7) -0.007(5) 0.011(6) 0.003(6) O(35) 0.06(1) 0.11(1) 0.033(8) 0.024(8) 0.004(8) 0.01(1) O(36) 0.07(1) 0.07(1) 0.043(8) -0.020(7) 0.016(8) -0.014(9) O(41) 0.038(7) 0.030(8) 0.031(7) 0.001(6) 0.009(6) -0.015(6) O(42) 0.034(8) 0.041(8) 0.034(7) -0.008(6) 0.007(6) 0.004(6) O(43) 0.019(7) 0.027(8) 0.041(8) -0.013(6) 0.011(6) -0.000(5) O(44) 0.028(7) 0.025(8) 0.045(8) 0.009(6) 0.011(6) -0.006(6) O(45) 0.040(9) 0.12(1) 0.06(1) -0.029(9) 0.015(8) -0.002(9) O(46) 0.040(9) 0.11(1) 0.06(1) 0.009(9) 0.026(8) -0.012(9) C(1) 0.05(1) 0.01(1) 0.06(1) -0.00(1) 0.02(1) -0.01(1) C(2) 0.04(1) 0.03(1) 0.08(1) 0.00(1) 0.02(1) 0.03(1) C(3) 0.05(1) 0.08(2) 0.07(2) -0.01(1) 0.01(1) 0.03(1) C(4) 0.08(2) 0.05(2) 0.06(2) -0.01(1) -0.01(1) 0.00(1) C(5) 0.05(1) 0.03(1) 0.08(2) -0.01(1) 0.02(1) 0.00(1) C(6) 0.01(1) 0.05(2) 0.06(1) 0.01(1) 0.011(9) -0.004(9) C(7) 0.03(1) 0.02(1) 0.05(1) -0.001(9) 0.014(9) 0.006(9) C(8) 0.05(1) 0.03(1) 0.05(1) 0.01(1) 0.03(1) 0.01(1) C(9) 0.02(1) 0.05(1) 0.04(1) -0.02(1) 0.011(9) -0.006(9) C(10) 0.04(1) 0.04(1) 0.04(1) -0.008(9) 0.02(1) -0.01(1) C(11) 0.02(1) 0.13(2) 0.06(1) 0.02(2) 0.00(1) -0.01(1) C(12) 0.07(2) 0.07(2) 0.06(2) 0.00(1) 0.02(1) 0.03(1) C(13) 0.05(1) 0.05(1) 0.06(1) -0.00(1) 0.03(1) 0.00(1) C(14) 0.03(1) 0.04(1) 0.04(1) -0.01(1) 0.005(9) -0.01(1) C(15) 0.03(1) 0.05(1) 0.08(2) -0.01(1) 0.02(1) -0.02(1) C(16) 0.06(1) 0.02(1) 0.04(1) -0.000(9) 0.01(1) -0.00(1) C(17) 0.05(1) 0.04(1) 0.04(1) 0.00(1) 0.03(1) -0.00(1) C(18) 0.04(1) 0.01(1) 0.06(1) -0.01(1) 0.01(1) -0.016(9) C(19) 0.05(1) 0.05(1) 0.07(2) 0.01(1) 0.01(1) 0.00(1) C(20) 0.04(1) 0.03(1) 0.03(1) -0.021(9) 0.012(9) -0.008(9) C(21) 0.03(1) 0.02(1) 0.03(1) -0.000(9) -0.006(8) -0.002(8) C(22) 0.07(2) 0.05(2) 0.07(2) -0.01(1) 0.02(1) 0.01(1) C(23) 0.09(2) 0.03(1) 0.07(2) -0.02(1) 0.04(2) -0.01(1) C(24) 0.08(2) 0.07(2) 0.07(2) -0.01(1) 0.02(1) 0.01(1) C(25) 0.07(2) 0.03(1) 0.03(1) -0.00(1) 0.02(1) -0.01(1) C(26) 0.11(2) 0.04(1) 0.06(1) -0.01(1) 0.04(1) -0.00(1) C(31) 0.03(1) 0.03(1) 0.04(1) 0.01(1) 0.008(9) 0.004(9) C(32) 0.04(1) 0.05(1) 0.05(1) 0.02(1) -0.00(1) 0.02(1) C(33) 0.06(1) 0.07(2) 0.07(2) 0.03(1) 0.02(1) 0.00(1) C(34) 0.04(1) 0.05(2) 0.10(2) -0.00(1) 0.02(1) 0.01(1) C(35) 0.04(1) 0.03(1) 0.05(1) -0.01(1) 0.01(1) 0.01(1) C(36) 0.03(1) 0.04(1) 0.03(1) 0.00(1) 0.001(8) 0.006(9) C(37) 0.04(1) 0.02(1) 0.03(1) -0.003(8) 0.014(9) 0.005(8) C(38) 0.05(1) 0.06(1) 0.03(1) 0.00(1) 0.02(1) 0.01(1) C(39) 0.03(1) 0.04(1) 0.04(1) 0.01(1) 0.014(9) -0.00(1) C(40) 0.03(1) 0.11(2) 0.03(1) -0.01(1) 0.00(1) 0.00(1) C(41) 0.03(1) 0.08(2) 0.06(1) -0.03(1) 0.00(1) -0.00(1) C(42) 0.06(2) 0.09(2) 0.04(1) 0.01(1) 0.01(1) 0.01(1) C(43) 0.03(1) 0.10(2) 0.01(1) 0.01(1) 0.003(8) 0.01(1) C(44) 0.03(1) 0.06(2) 0.03(1) -0.01(1) 0.013(9) -0.02(1) C(45) 0.05(1) 0.01(1) 0.07(1) -0.01(1) 0.01(1) -0.005(9) C(46) 0.05(1) 0.03(1) 0.04(1) -0.004(9) 0.02(1) 0.01(1) C(47) 0.05(1) 0.04(1) 0.05(1) -0.02(1) 0.03(1) -0.01(1) C(48) 0.04(1) 0.02(1) 0.06(1) -0.00(1) 0.02(1) -0.00(1) C(49) 0.05(1) 0.08(2) 0.06(1) 0.00(1) 0.01(1) -0.05(1) C(50) 0.04(1) 0.05(1) 0.012(9) 0.008(9) 0.006(9) -0.00(1) C(51) 0.03(1) 0.05(1) 0.05(1) 0.01(1) 0.02(1) 0.00(1) C(52) 0.06(1) 0.04(2) 0.07(1) 0.01(1) 0.01(1) 0.03(1) C(53) 0.05(1) 0.06(2) 0.06(1) 0.00(1) 0.01(1) -0.01(1) C(54) 0.08(2) 0.05(2) 0.06(1) 0.03(1) 0.01(1) 0.00(1) C(55) 0.07(2) 0.04(1) 0.07(2) -0.00(1) 0.04(1) 0.02(1) C(56) 0.10(2) 0.05(1) 0.03(1) -0.02(1) 0.03(1) 0.02(1) C(61) 0.04(1) 0.03(1) 0.03(1) 0.01(1) 0.007(9) 0.01(1) C(62) 0.03(1) 0.09(2) 0.04(1) 0.01(1) 0.01(1) 0.02(1) C(63) 0.03(1) 0.13(2) 0.03(1) 0.01(1) 0.02(1) 0.02(1) C(64) 0.03(1) 0.11(2) 0.04(1) 0.04(1) -0.00(1) 0.00(1) C(65) 0.04(1) 0.06(2) 0.05(1) -0.01(1) 0.01(1) -0.03(1) C(66) 0.03(1) 0.07(2) 0.03(1) 0.02(1) -0.01(1) -0.02(1) C(67) 0.06(1) 0.02(1) 0.03(1) 0.001(9) 0.01(1) -0.02(1) C(68) 0.05(1) 0.01(1) 0.05(1) -0.000(9) 0.00(1) 0.015(9) C(69) 0.02(1) 0.02(1) 0.04(1) -0.011(9) 0.001(9) -0.006(8) C(70) 0.03(1) 0.04(1) 0.05(1) -0.00(1) 0.02(1) -0.00(1) C(71) 0.04(1) 0.07(2) 0.04(1) 0.02(1) 0.02(1) 0.01(1) C(72) 0.05(1) 0.07(2) 0.01(1) -0.00(1) 0.02(1) 0.02(1) C(73) 0.03(1) 0.05(1) 0.01(1) 0.002(9) 0.005(8) 0.018(9) C(74) 0.03(1) 0.04(1) 0.02(1) -0.005(8) 0.007(9) -0.009(9) C(75) 0.03(1) 0.01(1) 0.04(1) -0.013(9) 0.020(9) -0.006(8) C(76) 0.02(1) 0.03(1) 0.03(1) 0.005(9) 0.010(8) -0.001(8) C(77) 0.02(1) 0.03(1) 0.03(1) 0.020(9) 0.004(9) -0.003(8) C(78) 0.05(1) 0.02(1) 0.04(1) 0.002(9) 0.01(1) -0.009(9) C(79) 0.04(1) 0.06(2) 0.05(1) 0.00(1) -0.01(1) -0.03(1) C(80) 0.02(1) 0.03(1) 0.03(1) 0.001(9) 0.010(9) -0.002(8) C(81) 0.04(1) 0.01(1) 0.06(1) 0.008(9) 0.01(1) 0.002(8) C(82) 0.06(1) 0.04(1) 0.04(1) 0.02(1) 0.01(1) 0.00(1) C(83) 0.05(1) 0.03(1) 0.06(1) -0.01(1) 0.01(1) -0.01(1) C(84) 0.05(1) 0.04(1) 0.06(1) -0.01(1) 0.03(1) 0.00(1) C(85) 0.06(1) 0.02(1) 0.03(1) 0.018(9) 0.02(1) 0.02(1) C(86) 0.07(1) 0.05(1) 0.03(1) -0.01(1) 0.02(1) -0.01(1) C(91) 0.01(1) 0.04(1) 0.02(1) 0.01(1) -0.002(8) -0.005(9) C(92) 0.03(1) 0.04(1) 0.05(1) 0.01(1) 0.01(1) 0.003(9) C(93) 0.04(1) 0.10(2) 0.01(1) 0.01(1) 0.011(9) -0.01(1) C(94) 0.06(1) 0.06(2) 0.03(1) -0.00(1) -0.00(1) -0.00(1) C(95) 0.02(1) 0.05(1) 0.04(1) -0.01(1) 0.004(9) 0.001(9) C(96) 0.02(1) 0.01(1) 0.05(1) -0.017(9) 0.012(9) 0.000(8) C(97) 0.04(1) 0.01(1) 0.03(1) 0.011(8) 0.005(9) 0.015(8) C(98) 0.02(1) 0.01(1) 0.03(1) -0.002(9) 0.010(8) 0.002(8) C(99) 0.02(1) 0.05(1) 0.02(1) -0.01(1) 0.000(9) -0.017(9) C(100) 0.01(1) 0.06(2) 0.04(1) -0.02(1) 0.002(9) -0.020(9) C(101) 0.04(1) 0.10(2) 0.03(1) -0.02(1) 0.01(1) -0.01(1) C(102) 0.02(1) 0.07(2) 0.03(1) 0.01(1) -0.001(9) 0.00(1) C(103) 0.03(1) 0.08(2) 0.03(1) 0.00(1) 0.012(9) -0.00(1) C(104) 0.02(1) 0.03(1) 0.03(1) 0.01(1) 0.001(9) 0.014(8) C(105) 0.03(1) 0.02(1) 0.04(1) 0.001(9) 0.011(9) -0.001(9) C(106) 0.02(1) 0.02(1) 0.03(1) 0.002(9) 0.005(8) -0.007(8) C(107) 0.02(1) 0.02(1) 0.02(1) -0.003(8) -0.004(9) 0.012(8) C(108) 0.03(1) 0.03(1) 0.013(9) -0.001(8) -0.002(8) -0.004(9) C(109) 0.03(1) 0.03(1) 0.04(1) -0.007(8) 0.020(9) -0.015(8) C(110) 0.008(9) 0.04(1) 0.02(1) 0.012(8) -0.005(8) -0.010(8) C(111) 0.04(1) 0.02(1) 0.008(9) 0.000(7) 0.004(8) 0.008(8) C(112) 0.05(1) 0.05(1) 0.04(1) 0.01(1) 0.02(1) 0.01(1) C(113) 0.04(1) 0.04(1) 0.05(1) 0.00(1) 0.02(1) -0.02(1) C(114) 0.10(2) 0.07(2) 0.04(1) 0.01(1) 0.03(1) -0.02(1) C(115) 0.04(1) 0.02(1) 0.03(1) -0.010(8) 0.00(1) -0.011(9) C(116) 0.08(2) 0.05(1) 0.06(1) -0.02(1) 0.02(1) 0.02(1) _refine_ls_abs_structure_Rogers 1.000 _refine_ls_abs_structure_Flack 0.000 _refine_ls_extinction_coef 0.000 loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . C18 . 1.48(1) yes O1 . C19 . 1.47(1) yes O2 . C21 . 1.44(1) yes O2 . C22 . 1.44(1) yes O3 . C17 . 1.45(1) yes O3 . C25 . 1.36(1) yes O4 . C20 . 1.45(1) yes O4 . C23 . 1.31(1) yes O5 . C25 . 1.20(1) yes O6 . C23 . 1.23(1) yes O21 . C48 . 1.47(1) yes O21 . C49 . 1.55(1) yes O22 . C51 . 1.46(1) yes O22 . C52 . 1.48(1) yes O23 . C47 . 1.47(1) yes O23 . C55 . 1.41(1) yes O24 . C50 . 1.48(1) yes O24 . C53 . 1.35(1) yes O25 . C55 . 1.22(1) yes O26 . C53 . 1.20(1) yes O31 . C78 . 1.44(1) yes O31 . C79 . 1.46(1) yes O32 . C81 . 1.43(1) yes O32 . C82 . 1.45(1) yes O33 . C77 . 1.44(1) yes O33 . C85 . 1.37(1) yes O34 . C80 . 1.418(9) yes O34 . C83 . 1.34(1) yes O35 . C85 . 1.18(1) yes O36 . C83 . 1.20(1) yes O41 . C108 . 1.448(9) yes O41 . C109 . 1.43(1) yes O42 . C111 . 1.416(9) yes O42 . C112 . 1.43(1) yes O43 . C107 . 1.42(1) yes O43 . C115 . 1.300(9) yes O44 . C110 . 1.422(9) yes O44 . C113 . 1.33(1) yes O45 . C115 . 1.194(9) yes O46 . C113 . 1.18(1) yes C1 . C2 . 1.38(1) yes C1 . C6 . 1.41(1) yes C1 . C16 . 1.49(2) yes C2 . C3 . 1.423(9) yes C2 . H21 . 1.00(1) yes C3 . C4 . 1.419(9) yes C3 . H31 . 1.00(1) yes C4 . C5 . 1.410(9) yes C4 . H41 . 1.03(2) yes C5 . C6 . 1.377(9) yes C5 . H51 . 1.01(1) yes C6 . C7 . 1.54(2) yes C7 . C8 . 1.61(2) yes C7 . C18 . 1.46(2) yes C7 . H71 . 1.03(1) yes C8 . C14 . 1.51(2) yes C8 . C21 . 1.51(2) yes C8 . H81 . 1.00(1) yes C9 . C10 . 1.357(9) yes C9 . C14 . 1.431(9) yes C9 . C15 . 1.51(2) yes C10 . C11 . 1.374(9) yes C10 . H101 . 1.02(1) yes C11 . C12 . 1.471(9) yes C11 . H111 . 1.01(1) yes C12 . C13 . 1.303(9) yes C12 . H121 . 1.01(1) yes C13 . C14 . 1.384(9) yes C13 . H131 . 1.01(1) yes C15 . C16 . 1.61(2) yes C15 . C20 . 1.54(2) yes C15 . H151 . 0.99(1) yes C16 . C17 . 1.56(2) yes C16 . H161 . 1.01(1) yes C17 . C18 . 1.60(2) yes C17 . H171 . 1.00(2) yes C18 . C19 . 1.50(1) yes C19 . H191 . 1.04(1) yes C19 . H192 . 1.01(1) yes C20 . C21 . 1.51(2) yes C20 . H201 . 1.02(1) yes C21 . C22 . 1.43(1) yes C22 . H221 . 1.01(2) yes C22 . H222 . 0.97(2) yes C23 . C24 . 1.48(1) yes C24 . H241 . 0.99(2) yes C24 . H242 . 0.98(2) yes C24 . H243 . 1.02(2) yes C25 . C26 . 1.48(1) yes C26 . H261 . 1.01(2) yes C26 . H262 . 1.02(2) yes C26 . H263 . 1.00(2) yes C31 . C32 . 1.415(9) yes C31 . C36 . 1.404(9) yes C31 . C46 . 1.47(2) yes C32 . C33 . 1.453(9) yes C32 . H321 . 1.02(1) yes C33 . C34 . 1.398(9) yes C33 . H331 . 1.01(1) yes C34 . C35 . 1.440(9) yes C34 . H341 . 1.02(1) yes C35 . C36 . 1.408(9) yes C35 . H351 . 1.00(1) yes C36 . C37 . 1.47(2) yes C37 . C38 . 1.61(2) yes C37 . C48 . 1.51(2) yes C37 . H371 . 0.99(1) yes C38 . C44 . 1.51(2) yes C38 . C51 . 1.53(2) yes C38 . H381 . 1.00(1) yes C39 . C40 . 1.403(9) yes C39 . C44 . 1.389(9) yes C39 . C45 . 1.49(2) yes C40 . C41 . 1.433(9) yes C40 . H401 . 1.02(2) yes C41 . C42 . 1.391(9) yes C41 . H411 . 1.00(1) yes C42 . C43 . 1.320(9) yes C42 . H421 . 0.99(1) yes C43 . C44 . 1.345(9) yes C43 . H431 . 1.01(1) yes C45 . C46 . 1.60(2) yes C45 . C50 . 1.54(2) yes C45 . H451 . 1.00(1) yes C46 . C47 . 1.49(2) yes C46 . H461 . 1.02(1) yes C47 . C48 . 1.60(2) yes C47 . H471 . 1.04(2) yes C48 . C49 . 1.48(1) yes C49 . H491 . 1.00(2) yes C49 . H492 . 1.08(2) yes C50 . C51 . 1.56(2) yes C50 . H501 . 1.02(1) yes C51 . C52 . 1.47(1) yes C52 . H521 . 1.01(1) yes C52 . H522 . 1.02(2) yes C53 . C54 . 1.51(1) yes C54 . H541 . 1.01(2) yes C54 . H542 . 1.01(2) yes C54 . H543 . 0.98(2) yes C55 . C56 . 1.45(1) yes C56 . H561 . 1.01(2) yes C56 . H562 . 0.97(2) yes C56 . H563 . 1.01(2) yes C61 . C62 . 1.37(1) yes C61 . C66 . 1.38(1) yes C61 . C76 . 1.49(2) yes C62 . C63 . 1.42(1) yes C62 . H621 . 1.01(1) yes C63 . C64 . 1.35(1) yes C63 . H631 . 1.00(1) yes C64 . C65 . 1.35(1) yes C64 . H641 . 1.00(1) yes C65 . C66 . 1.39(1) yes C65 . H651 . 1.00(1) yes C66 . C67 . 1.52(2) yes C67 . C68 . 1.57(2) yes C67 . C78 . 1.56(2) yes C67 . H671 . 1.01(1) yes C68 . C74 . 1.50(2) yes C68 . C81 . 1.50(2) yes C68 . H681 . 1.01(1) yes C69 . C70 . 1.40(1) yes C69 . C74 . 1.399(9) yes C69 . C75 . 1.51(2) yes C70 . C71 . 1.37(1) yes C70 . H701 . 0.99(1) yes C71 . C72 . 1.38(1) yes C71 . H711 . 1.00(1) yes C72 . C73 . 1.37(1) yes C72 . H721 . 1.01(1) yes C73 . C74 . 1.38(1) yes C73 . H731 . 1.01(1) yes C75 . C76 . 1.58(2) yes C75 . C80 . 1.52(2) yes C75 . H751 . 1.02(1) yes C76 . C77 . 1.55(2) yes C76 . H761 . 1.01(1) yes C77 . C78 . 1.52(2) yes C77 . H771 . 1.00(1) yes C78 . C79 . 1.45(1) yes C79 . H791 . 1.00(2) yes C79 . H792 . 1.01(2) yes C80 . C81 . 1.56(2) yes C80 . H801 . 1.01(1) yes C81 . C82 . 1.48(1) yes C82 . H821 . 1.02(2) yes C82 . H822 . 1.00(2) yes C83 . C84 . 1.49(1) yes C84 . H841 . 1.00(2) yes C84 . H842 . 1.02(2) yes C84 . H843 . 0.99(2) yes C85 . C86 . 1.49(1) yes C86 . H861 . 1.00(2) yes C86 . H862 . 0.99(2) yes C86 . H863 . 1.00(2) yes C91 . C92 . 1.375(9) yes C91 . C96 . 1.386(9) yes C91 . C106 . 1.54(2) yes C92 . C93 . 1.363(9) yes C92 . H921 . 1.02(1) yes C93 . C94 . 1.363(9) yes C93 . H931 . 1.00(1) yes C94 . C95 . 1.366(9) yes C94 . H941 . 1.01(1) yes C95 . C96 . 1.381(9) yes C95 . H951 . 1.00(1) yes C96 . C97 . 1.53(2) yes C97 . C98 . 1.56(2) yes C97 . C108 . 1.51(2) yes C97 . H971 . 0.99(1) yes C98 . C104 . 1.51(2) yes C98 . C111 . 1.52(2) yes C98 . H981 . 0.99(1) yes C99 . C100 . 1.395(9) yes C99 . C104 . 1.378(9) yes C99 . C105 . 1.52(2) yes C100 . C101 . 1.381(9) yes C100 . H1001 . 1.01(1) yes C101 . C102 . 1.384(9) yes C101 . H1011 . 1.00(1) yes C102 . C103 . 1.394(9) yes C102 . H1021 . 1.00(1) yes C103 . C104 . 1.381(9) yes C103 . H1031 . 1.01(1) yes C105 . C106 . 1.58(2) yes C105 . C110 . 1.51(2) yes C105 . H1051 . 1.00(1) yes C106 . C107 . 1.55(2) yes C106 . H1061 . 1.02(1) yes C107 . C108 . 1.53(2) yes C107 . H1071 . 1.02(1) yes C108 . C109 . 1.45(1) yes C109 . H1091 . 1.01(1) yes C109 . H1092 . 0.99(1) yes C110 . C111 . 1.56(2) yes C110 . H1101 . 1.01(1) yes C111 . C112 . 1.46(1) yes C112 . H1121 . 0.99(1) yes C112 . H1122 . 1.01(1) yes C113 . C114 . 1.49(1) yes C114 . H1141 . 0.96(2) yes C114 . H1142 . 1.03(2) yes C114 . H1143 . 1.00(2) yes C115 . C116 . 1.49(1) yes C116 . H1161 . 1.02(2) yes C116 . H1162 . 1.00(2) yes C116 . H1163 . 1.00(2) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C18 . O1 . C19 . 61.2(6) yes C21 . O2 . C22 . 59.4(6) yes C17 . O3 . C25 . 117.8(11) yes C20 . O4 . C23 . 118.2(11) yes C48 . O21 . C49 . 58.7(5) yes C51 . O22 . C52 . 60.2(5) yes C47 . O23 . C55 . 115.1(9) yes C50 . O24 . C53 . 114.5(10) yes C78 . O31 . C79 . 60.2(6) yes C81 . O32 . C82 . 61.6(6) yes C77 . O33 . C85 . 118.6(9) yes C80 . O34 . C83 . 118.4(9) yes C108 . O41 . C109 . 60.5(5) yes C111 . O42 . C112 . 61.8(5) yes C107 . O43 . C115 . 117.1(9) yes C110 . O44 . C113 . 119.0(9) yes C2 . C1 . C6 . 119.9(8) yes C2 . C1 . C16 . 123.9(9) yes C6 . C1 . C16 . 116.2(9) yes C1 . C2 . C3 . 119.9(6) yes C1 . C2 . H21 . 120.1(11) yes C3 . C2 . H21 . 120.0(11) yes C2 . C3 . C4 . 122.1(6) yes C2 . C3 . H31 . 118.2(11) yes C4 . C3 . H31 . 119.6(11) yes C3 . C4 . C5 . 114.1(6) yes C3 . C4 . H41 . 120.9(12) yes C5 . C4 . H41 . 124.8(12) yes C4 . C5 . C6 . 125.1(6) yes C4 . C5 . H51 . 116.8(11) yes C6 . C5 . H51 . 118.1(11) yes C1 . C6 . C5 . 118.7(7) yes C1 . C6 . C7 . 119.7(7) yes C5 . C6 . C7 . 121.1(7) yes C6 . C7 . C8 . 111.9(11) yes C6 . C7 . C18 . 104.1(10) yes C8 . C7 . C18 . 113.2(11) yes C6 . C7 . H71 . 110.7(10) yes C8 . C7 . H71 . 110.5(11) yes C18 . C7 . H71 . 106.2(12) yes C7 . C8 . C14 . 115.0(12) yes C7 . C8 . C21 . 117.2(11) yes C14 . C8 . C21 . 105.9(11) yes C7 . C8 . H81 . 106.6(12) yes C14 . C8 . H81 . 107.6(11) yes C21 . C8 . H81 . 103.7(13) yes C10 . C9 . C14 . 121.3(6) yes C10 . C9 . C15 . 124.0(7) yes C14 . C9 . C15 . 114.7(7) yes C9 . C10 . C11 . 119.2(6) yes C9 . C10 . H101 . 120.4(11) yes C11 . C10 . H101 . 120.2(11) yes C10 . C11 . C12 . 118.7(6) yes C10 . C11 . H111 . 122.1(12) yes C12 . C11 . H111 . 118.9(12) yes C11 . C12 . C13 . 120.2(6) yes C11 . C12 . H121 . 119.8(12) yes C13 . C12 . H121 . 119.9(12) yes C12 . C13 . C14 . 121.8(6) yes C12 . C13 . H131 . 117.9(11) yes C14 . C13 . H131 . 120.2(11) yes C8 . C14 . C9 . 117.3(7) yes C8 . C14 . C13 . 124.3(7) yes C9 . C14 . C13 . 118.1(6) yes C9 . C15 . C16 . 116.1(13) yes C9 . C15 . C20 . 105.3(12) yes C16 . C15 . C20 . 116.4(11) yes C9 . C15 . H151 . 105.7(11) yes C16 . C15 . H151 . 101.6(13) yes C20 . C15 . H151 . 111.2(14) yes C1 . C16 . C15 . 117.3(12) yes C1 . C16 . C17 . 103.4(11) yes C15 . C16 . C17 . 116.8(12) yes C1 . C16 . H161 . 104.6(12) yes C15 . C16 . H161 . 103.3(12) yes C17 . C16 . H161 . 110.7(13) yes O3 . C17 . C16 . 110.1(12) yes O3 . C17 . C18 . 111.8(11) yes C16 . C17 . C18 . 109.3(11) yes O3 . C17 . H171 . 102.1(11) yes C16 . C17 . H171 . 109.0(13) yes C18 . C17 . H171 . 114.2(12) yes O1 . C18 . C7 . 115.8(12) yes O1 . C18 . C17 . 113.9(11) yes C7 . C18 . C17 . 119.2(10) yes O1 . C18 . C19 . 59.3(5) yes C7 . C18 . C19 . 118.4(12) yes C17 . C18 . C19 . 116.0(12) yes O1 . C19 . C18 . 59.4(5) yes O1 . C19 . H191 . 120.0(13) yes C18 . C19 . H191 . 122.0(14) yes O1 . C19 . H192 . 122.6(13) yes C18 . C19 . H192 . 122.4(14) yes H191 . C19 . H192 . 105.3(10) yes O4 . C20 . C15 . 108.7(11) yes O4 . C20 . C21 . 109.7(10) yes C15 . C20 . C21 . 112.9(10) yes O4 . C20 . H201 . 107.9(10) yes C15 . C20 . H201 . 108.2(11) yes C21 . C20 . H201 . 109.4(11) yes O2 . C21 . C8 . 114.9(11) yes O2 . C21 . C20 . 117.2(10) yes C8 . C21 . C20 . 115.2(10) yes O2 . C21 . C22 . 60.5(6) yes C8 . C21 . C22 . 118.9(12) yes C20 . C21 . C22 . 118.9(12) yes O2 . C22 . C21 . 60.0(6) yes O2 . C22 . H221 . 118.4(14) yes C21 . C22 . H221 . 118.0(14) yes O2 . C22 . H222 . 120.3(14) yes C21 . C22 . H222 . 120.1(15) yes H221 . C22 . H222 . 111.3(11) yes O4 . C23 . O6 . 123.5(13) yes O4 . C23 . C24 . 113.2(13) yes O6 . C23 . C24 . 123.3(13) yes C23 . C24 . H241 . 108.8(14) yes C23 . C24 . H242 . 110.0(15) yes H241 . C24 . H242 . 111.7(17) yes C23 . C24 . H243 . 109.0(15) yes H241 . C24 . H243 . 108.2(16) yes H242 . C24 . H243 . 109.2(16) yes O3 . C25 . O5 . 125.8(12) yes O3 . C25 . C26 . 108.6(11) yes O5 . C25 . C26 . 125.6(13) yes C25 . C26 . H261 . 110.7(15) yes C25 . C26 . H262 . 110.8(14) yes H261 . C26 . H262 . 107.5(14) yes C25 . C26 . H263 . 110.4(13) yes H261 . C26 . H263 . 109.0(15) yes H262 . C26 . H263 . 108.3(17) yes C32 . C31 . C36 . 119.8(6) yes C32 . C31 . C46 . 122.4(7) yes C36 . C31 . C46 . 117.6(7) yes C31 . C32 . C33 . 120.9(6) yes C31 . C32 . H321 . 119.5(11) yes C33 . C32 . H321 . 119.6(11) yes C32 . C33 . C34 . 119.0(6) yes C32 . C33 . H331 . 119.7(11) yes C34 . C33 . H331 . 121.2(12) yes C33 . C34 . C35 . 119.0(6) yes C33 . C34 . H341 . 118.5(11) yes C35 . C34 . H341 . 122.5(11) yes C34 . C35 . C36 . 121.7(6) yes C34 . C35 . H351 . 118.9(11) yes C36 . C35 . H351 . 119.4(11) yes C31 . C36 . C35 . 119.5(6) yes C31 . C36 . C37 . 118.1(7) yes C35 . C36 . C37 . 122.4(7) yes C36 . C37 . C38 . 116.9(11) yes C36 . C37 . C48 . 102.7(10) yes C38 . C37 . C48 . 115.2(10) yes C36 . C37 . H371 . 109.0(10) yes C38 . C37 . H371 . 101.1(11) yes C48 . C37 . H371 . 112.1(12) yes C37 . C38 . C44 . 115.3(10) yes C37 . C38 . C51 . 113.8(10) yes C44 . C38 . C51 . 105.4(11) yes C37 . C38 . H381 . 103.1(12) yes C44 . C38 . H381 . 110.2(10) yes C51 . C38 . H381 . 109.0(11) yes C40 . C39 . C44 . 121.7(6) yes C40 . C39 . C45 . 120.5(7) yes C44 . C39 . C45 . 117.8(7) yes C39 . C40 . C41 . 116.1(6) yes C39 . C40 . H401 . 121.2(12) yes C41 . C40 . H401 . 122.4(12) yes C40 . C41 . C42 . 120.6(6) yes C40 . C41 . H411 . 120.7(11) yes C42 . C41 . H411 . 118.6(11) yes C41 . C42 . C43 . 118.3(6) yes C41 . C42 . H421 . 120.0(12) yes C43 . C42 . H421 . 121.6(12) yes C42 . C43 . C44 . 125.6(6) yes C42 . C43 . H431 . 116.9(11) yes C44 . C43 . H431 . 117.6(11) yes C38 . C44 . C39 . 117.5(7) yes C38 . C44 . C43 . 124.9(7) yes C39 . C44 . C43 . 117.5(6) yes C39 . C45 . C46 . 117.3(11) yes C39 . C45 . C50 . 103.0(10) yes C46 . C45 . C50 . 117.1(11) yes C39 . C45 . H451 . 108.2(11) yes C46 . C45 . H451 . 101.1(12) yes C50 . C45 . H451 . 109.9(13) yes C31 . C46 . C45 . 117.1(11) yes C31 . C46 . C47 . 102.9(11) yes C45 . C46 . C47 . 117.4(11) yes C31 . C46 . H461 . 108.0(10) yes C45 . C46 . H461 . 101.1(12) yes C47 . C46 . H461 . 110.0(12) yes O23 . C47 . C46 . 109.6(11) yes O23 . C47 . C48 . 108.0(11) yes C46 . C47 . C48 . 111.8(10) yes O23 . C47 . H471 . 109.0(10) yes C46 . C47 . H471 . 105.1(12) yes C48 . C47 . H471 . 113.4(11) yes O21 . C48 . C37 . 118.5(11) yes O21 . C48 . C47 . 114.7(10) yes C37 . C48 . C47 . 114.4(9) yes O21 . C48 . C49 . 63.1(6) yes C37 . C48 . C49 . 121.4(13) yes C47 . C48 . C49 . 115.2(12) yes O21 . C49 . C48 . 58.2(5) yes O21 . C49 . H491 . 128.0(16) yes C48 . C49 . H491 . 124.8(16) yes O21 . C49 . H492 . 120.9(14) yes C48 . C49 . H492 . 117.9(15) yes H491 . C49 . H492 . 102.9(10) yes O24 . C50 . C45 . 107.7(11) yes O24 . C50 . C51 . 109.6(10) yes C45 . C50 . C51 . 111.3(10) yes O24 . C50 . H501 . 107.1(10) yes C45 . C50 . H501 . 114.5(12) yes C51 . C50 . H501 . 106.6(11) yes O22 . C51 . C38 . 115.7(12) yes O22 . C51 . C50 . 117.9(11) yes C38 . C51 . C50 . 115.3(10) yes O22 . C51 . C52 . 60.5(6) yes C38 . C51 . C52 . 118.7(13) yes C50 . C51 . C52 . 117.8(12) yes O22 . C52 . C51 . 59.3(5) yes O22 . C52 . H521 . 121.5(14) yes C51 . C52 . H521 . 121.1(15) yes O22 . C52 . H522 . 120.8(13) yes C51 . C52 . H522 . 121.3(14) yes H521 . C52 . H522 . 106.9(10) yes O24 . C53 . O26 . 124.2(12) yes O24 . C53 . C54 . 111.0(11) yes O26 . C53 . C54 . 124.8(13) yes C53 . C54 . H541 . 108.9(13) yes C53 . C54 . H542 . 108.2(14) yes H541 . C54 . H542 . 108.2(16) yes C53 . C54 . H543 . 110.4(15) yes H541 . C54 . H543 . 110.8(15) yes H542 . C54 . H543 . 110.4(16) yes O23 . C55 . O25 . 122.0(12) yes O23 . C55 . C56 . 110.7(11) yes O25 . C55 . C56 . 127.3(14) yes C55 . C56 . H561 . 108.6(14) yes C55 . C56 . H562 . 110.4(13) yes H561 . C56 . H562 . 111.0(15) yes C55 . C56 . H563 . 107.2(14) yes H561 . C56 . H563 . 108.2(13) yes H562 . C56 . H563 . 111.3(17) yes C62 . C61 . C66 . 119.8(7) yes C62 . C61 . C76 . 123.1(7) yes C66 . C61 . C76 . 117.0(7) yes C61 . C62 . C63 . 119.7(7) yes C61 . C62 . H621 . 119.8(10) yes C63 . C62 . H621 . 120.4(10) yes C62 . C63 . C64 . 118.5(7) yes C62 . C63 . H631 . 121.5(10) yes C64 . C63 . H631 . 120.0(10) yes C63 . C64 . C65 . 123.1(7) yes C63 . C64 . H641 . 117.9(10) yes C65 . C64 . H641 . 119.0(10) yes C64 . C65 . C66 . 118.5(7) yes C64 . C65 . H651 . 120.1(10) yes C66 . C65 . H651 . 121.3(10) yes C61 . C66 . C65 . 120.4(7) yes C61 . C66 . C67 . 117.7(7) yes C65 . C66 . C67 . 121.9(7) yes C66 . C67 . C68 . 117.4(11) yes C66 . C67 . C78 . 102.5(11) yes C68 . C67 . C78 . 114.3(11) yes C66 . C67 . H671 . 109.2(10) yes C68 . C67 . H671 . 99.1(12) yes C78 . C67 . H671 . 114.9(12) yes C67 . C68 . C74 . 116.5(11) yes C67 . C68 . C81 . 112.7(11) yes C74 . C68 . C81 . 107.6(11) yes C67 . C68 . H681 . 109.8(12) yes C74 . C68 . H681 . 100.5(11) yes C81 . C68 . H681 . 108.8(12) yes C70 . C69 . C74 . 118.5(6) yes C70 . C69 . C75 . 123.0(7) yes C74 . C69 . C75 . 118.1(7) yes C69 . C70 . C71 . 120.6(7) yes C69 . C70 . H701 . 119.7(10) yes C71 . C70 . H701 . 119.6(10) yes C70 . C71 . C72 . 119.1(7) yes C70 . C71 . H711 . 121.4(10) yes C72 . C71 . H711 . 119.4(10) yes C71 . C72 . C73 . 122.4(6) yes C71 . C72 . H721 . 119.5(10) yes C73 . C72 . H721 . 118.1(10) yes C72 . C73 . C74 . 118.1(6) yes C72 . C73 . H731 . 120.5(9) yes C74 . C73 . H731 . 121.4(9) yes C68 . C74 . C69 . 115.1(7) yes C68 . C74 . C73 . 123.7(7) yes C69 . C74 . C73 . 121.1(6) yes C69 . C75 . C76 . 113.9(10) yes C69 . C75 . C80 . 106.2(10) yes C76 . C75 . C80 . 117.7(10) yes C69 . C75 . H751 . 109.3(9) yes C76 . C75 . H751 . 104.1(10) yes C80 . C75 . H751 . 105.1(11) yes C61 . C76 . C75 . 115.2(10) yes C61 . C76 . C77 . 104.1(9) yes C75 . C76 . C77 . 118.0(10) yes C61 . C76 . H761 . 110.3(9) yes C75 . C76 . H761 . 98.9(10) yes C77 . C76 . H761 . 110.3(11) yes O33 . C77 . C76 . 110.0(10) yes O33 . C77 . C78 . 110.1(10) yes C76 . C77 . C78 . 112.0(9) yes O33 . C77 . H771 . 103.5(9) yes C76 . C77 . H771 . 111.0(12) yes C78 . C77 . H771 . 109.9(11) yes O31 . C78 . C67 . 115.3(12) yes O31 . C78 . C77 . 117.2(10) yes C67 . C78 . C77 . 115.4(9) yes O31 . C78 . C79 . 60.5(6) yes C67 . C78 . C79 . 116.9(12) yes C77 . C78 . C79 . 120.3(12) yes O31 . C79 . C78 . 59.2(5) yes O31 . C79 . H791 . 120.9(15) yes C78 . C79 . H791 . 121.3(14) yes O31 . C79 . H792 . 118.9(13) yes C78 . C79 . H792 . 120.1(15) yes H791 . C79 . H792 . 109.0(9) yes O34 . C80 . C75 . 109.8(10) yes O34 . C80 . C81 . 111.8(9) yes C75 . C80 . C81 . 110.1(9) yes O34 . C80 . H801 . 103.3(9) yes C75 . C80 . H801 . 110.2(10) yes C81 . C80 . H801 . 111.5(10) yes O32 . C81 . C68 . 118.3(11) yes O32 . C81 . C80 . 114.1(10) yes C68 . C81 . C80 . 115.9(9) yes O32 . C81 . C82 . 59.9(6) yes C68 . C81 . C82 . 119.1(12) yes C80 . C81 . C82 . 117.9(12) yes O32 . C82 . C81 . 58.5(5) yes O32 . C82 . H821 . 120.4(13) yes C81 . C82 . H821 . 120.6(14) yes O32 . C82 . H822 . 121.3(14) yes C81 . C82 . H822 . 121.1(14) yes H821 . C82 . H822 . 108.0(10) yes O34 . C83 . O36 . 123.8(11) yes O34 . C83 . C84 . 110.9(10) yes O36 . C83 . C84 . 125.3(12) yes C83 . C84 . H841 . 110.2(12) yes C83 . C84 . H842 . 108.7(13) yes H841 . C84 . H842 . 108.3(13) yes C83 . C84 . H843 . 110.3(12) yes H841 . C84 . H843 . 110.4(14) yes H842 . C84 . H843 . 108.9(13) yes O33 . C85 . O35 . 122.8(11) yes O33 . C85 . C86 . 110.5(10) yes O35 . C85 . C86 . 126.6(12) yes C85 . C86 . H861 . 110.0(13) yes C85 . C86 . H862 . 108.3(12) yes H861 . C86 . H862 . 110.2(14) yes C85 . C86 . H863 . 108.8(13) yes H861 . C86 . H863 . 109.6(13) yes H862 . C86 . H863 . 109.9(15) yes C92 . C91 . C96 . 120.2(7) yes C92 . C91 . C106 . 122.3(7) yes C96 . C91 . C106 . 117.4(7) yes C91 . C92 . C93 . 119.9(6) yes C91 . C92 . H921 . 120.6(11) yes C93 . C92 . H921 . 119.5(11) yes C92 . C93 . C94 . 120.1(6) yes C92 . C93 . H931 . 122.3(11) yes C94 . C93 . H931 . 117.5(11) yes C93 . C94 . C95 . 120.9(6) yes C93 . C94 . H941 . 120.2(11) yes C95 . C94 . H941 . 118.8(11) yes C94 . C95 . C96 . 119.7(6) yes C94 . C95 . H951 . 120.8(11) yes C96 . C95 . H951 . 119.3(11) yes C91 . C96 . C95 . 119.1(8) yes C91 . C96 . C97 . 116.9(8) yes C95 . C96 . C97 . 124.0(8) yes C96 . C97 . C98 . 114.3(10) yes C96 . C97 . C108 . 104.4(9) yes C98 . C97 . C108 . 115.5(10) yes C96 . C97 . H971 . 112.6(11) yes C98 . C97 . H971 . 100.5(10) yes C108 . C97 . H971 . 109.8(12) yes C97 . C98 . C104 . 114.6(10) yes C97 . C98 . C111 . 116.1(10) yes C104 . C98 . C111 . 106.8(9) yes C97 . C98 . H981 . 98.8(10) yes C104 . C98 . H981 . 111.8(10) yes C111 . C98 . H981 . 108.6(10) yes C100 . C99 . C104 . 121.4(6) yes C100 . C99 . C105 . 121.4(7) yes C104 . C99 . C105 . 117.0(6) yes C99 . C100 . C101 . 117.5(6) yes C99 . C100 . H1001 . 121.3(11) yes C101 . C100 . H1001 . 121.2(11) yes C100 . C101 . C102 . 122.0(6) yes C100 . C101 . H1011 . 119.7(11) yes C102 . C101 . H1011 . 118.2(11) yes C101 . C102 . C103 . 119.4(5) yes C101 . C102 . H1021 . 120.3(11) yes C103 . C102 . H1021 . 120.4(11) yes C102 . C103 . C104 . 119.4(6) yes C102 . C103 . H1031 . 120.3(11) yes C104 . C103 . H1031 . 120.3(11) yes C98 . C104 . C99 . 117.3(6) yes C98 . C104 . C103 . 122.4(6) yes C99 . C104 . C103 . 120.3(6) yes C99 . C105 . C106 . 114.9(10) yes C99 . C105 . C110 . 106.2(10) yes C106 . C105 . C110 . 114.3(10) yes C99 . C105 . H1051 . 110.6(10) yes C106 . C105 . H1051 . 103.4(11) yes C110 . C105 . H1051 . 107.1(11) yes C91 . C106 . C105 . 116.8(10) yes C91 . C106 . C107 . 104.1(9) yes C105 . C106 . C107 . 115.6(10) yes C91 . C106 . H1061 . 111.1(9) yes C105 . C106 . H1061 . 97.0(10) yes C107 . C106 . H1061 . 112.4(11) yes O43 . C107 . C106 . 110.4(10) yes O43 . C107 . C108 . 111.8(9) yes C106 . C107 . C108 . 111.8(9) yes O43 . C107 . H1071 . 101.1(9) yes C106 . C107 . H1071 . 110.8(10) yes C108 . C107 . H1071 . 110.5(11) yes O41 . C108 . C97 . 115.2(10) yes O41 . C108 . C107 . 115.7(9) yes C97 . C108 . C107 . 116.5(9) yes O41 . C108 . C109 . 59.2(5) yes C97 . C108 . C109 . 118.5(11) yes C107 . C108 . C109 . 119.0(11) yes O41 . C109 . C108 . 60.3(5) yes O41 . C109 . H1091 . 120.2(11) yes C108 . C109 . H1091 . 118.1(12) yes O41 . C109 . H1092 . 121.0(12) yes C108 . C109 . H1092 . 119.5(11) yes H1091 . C109 . H1092 . 110.0(9) yes O44 . C110 . C105 . 112.9(10) yes O44 . C110 . C111 . 111.0(9) yes C105 . C110 . C111 . 113.0(9) yes O44 . C110 . H1101 . 100.6(9) yes C105 . C110 . H1101 . 108.7(11) yes C111 . C110 . H1101 . 109.9(10) yes O42 . C111 . C98 . 116.7(10) yes O42 . C111 . C110 . 117.6(9) yes C98 . C111 . C110 . 113.5(8) yes O42 . C111 . C112 . 59.7(5) yes C98 . C111 . C112 . 118.5(11) yes C110 . C111 . C112 . 120.5(11) yes O42 . C112 . C111 . 58.5(5) yes O42 . C112 . H1121 . 120.9(13) yes C111 . C112 . H1121 . 119.9(12) yes O42 . C112 . H1122 . 119.5(12) yes C111 . C112 . H1122 . 120.1(14) yes H1121 . C112 . H1122 . 109.9(9) yes O44 . C113 . O46 . 123.4(11) yes O44 . C113 . C114 . 110.4(10) yes O46 . C113 . C114 . 126.2(12) yes C113 . C114 . H1141 . 111.2(14) yes C113 . C114 . H1142 . 106.8(13) yes H1141 . C114 . H1142 . 109.8(16) yes C113 . C114 . H1143 . 109.0(13) yes H1141 . C114 . H1143 . 112.7(16) yes H1142 . C114 . H1143 . 107.1(16) yes O43 . C115 . O45 . 124.8(10) yes O43 . C115 . C116 . 113.3(10) yes O45 . C115 . C116 . 121.7(12) yes C115 . C116 . H1161 . 109.0(13) yes C115 . C116 . H1162 . 110.0(12) yes H1161 . C116 . H1162 . 108.1(15) yes C115 . C116 . H1163 . 111.6(13) yes H1161 . C116 . H1163 . 108.4(13) yes H1162 . C116 . H1163 . 109.7(15) yes