Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Paul Beer' 'Andrew Cowley' 'Philip R. A. Webber' _publ_contact_author_name 'Prof Paul Beer' _publ_contact_author_address ; Department of Chemistry University of Oxford South Parks Road Oxford OX1 3QR UNITED KINGDOM ; _publ_contact_author_email PAUL.BEER@CHEM.OX.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Calix[4]semitube diquinone: a potassium selective redox-active ionophore ; data_CRYSTALS_cif _database_code_CSD 214710 _audit_creation_date 01-10-10 _audit_creation_method CRYSTALS_ver_12-03-99 # arc72 # Check this file using the IUCr facility at: # http://www/iucr.ac.uk/iucr-top/journals/acta/c/services/checkcif.html #========================================================================== # Diffractometer details #========================================================================== _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #========================================================================== # General computing #========================================================================== _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref #============================================================= _cell_length_a 14.2466(3) _cell_angle_alpha 104.454(1) _cell_length_b 17.7148(4) _cell_angle_beta 93.398(1) _cell_length_c 19.4627(5) _cell_angle_gamma 105.952(1) _cell_volume 4529.95(19) _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C94 H116 Cl8 O10 ' _chemical_formula_moiety ' C94 H116 Cl8 O10 ' _chemical_compound_source ; ? ; _chemical_formula_weight 1689.58 _cell_measurement_reflns_used 36466 _cell_measurement_theta_min 5 _cell_measurement_theta_max 23 _cell_measurement_temperature 150 _cell_formula_units_Z 2 _exptl_crystal_description ' prism ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.239 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1794.485 _exptl_absorpt_coefficient_mu 0.305 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_T_max 0.96 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 36466 _reflns_number_total 12811 _diffrn_reflns_av_R_equivalents 0.085 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.988 _reflns_number_gt 6669 _diffrn_reflns_theta_min 5.13 _diffrn_reflns_theta_max 23.23 _diffrn_reflns_theta_full 23.23 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -19 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _refine_diff_density_min -0.83 _refine_diff_density_max 1.18 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 6669 _refine_ls_number_parameters 548 _refine_ls_R_factor_gt 0.1258 _refine_ls_wR_factor_ref 0.1395 _refine_ls_goodness_of_fit_ref 1.0453 _refine_ls_shift/su_max 0.001524 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 6.61 0.497 3.52 0.272 -.990 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_adp_type O1 0.9865(4) 0.6745(3) 0.6554(3) 0.0371 1.0000 Uani O2 1.2320(5) 0.9628(4) 0.7962(4) 0.0640 1.0000 Uani O3 0.9951(4) 0.6764(3) 0.8235(3) 0.0257 1.0000 Uani O4 1.1847(5) 0.6220(3) 0.9279(3) 0.0419 1.0000 Uani O5 1.3195(6) 0.9374(4) 0.9518(6) 0.0886 1.0000 Uani O6 1.1874(4) 0.6364(3) 0.7660(3) 0.0233 1.0000 Uani O7 0.8456(4) 0.4901(3) 0.6199(3) 0.0329 1.0000 Uani O8 0.8596(4) 0.4587(3) 0.7799(3) 0.0296 1.0000 Uani O9 1.0718(4) 0.4241(3) 0.8514(3) 0.0316 1.0000 Uani O10 1.0485(4) 0.4217(3) 0.6903(3) 0.0277 1.0000 Uani C1 1.0443(6) 0.7362(5) 0.6932(4) 0.0267(18) 1.0000 Uiso C2 1.1520(6) 0.7567(5) 0.6868(4) 0.0237(18) 1.0000 Uiso C3 1.2122(6) 0.8319(5) 0.7204(5) 0.036(2) 1.0000 Uiso C4 1.1773(7) 0.8954(6) 0.7665(5) 0.042(2) 1.0000 Uiso C5 1.0719(7) 0.8708(5) 0.7779(5) 0.038(2) 1.0000 Uiso C6 1.0107(6) 0.7983(5) 0.7464(4) 0.031(2) 1.0000 Uiso C7 0.9051(6) 0.7721(5) 0.7625(4) 0.032(2) 1.0000 Uiso C8 0.9548(6) 0.7291(5) 0.8679(4) 0.0249(18) 1.0000 Uiso C9 0.9027(6) 0.7742(5) 0.8395(4) 0.0265(18) 1.0000 Uiso C10 0.8588(6) 0.8219(5) 0.8845(4) 0.0307(19) 1.0000 Uiso C11 0.8671(7) 0.8298(5) 0.9587(5) 0.038(2) 1.0000 Uiso C12 0.9276(6) 0.7922(5) 0.9861(5) 0.034(2) 1.0000 Uiso C13 0.9734(6) 0.7433(5) 0.9419(4) 0.0245(18) 1.0000 Uiso C14 1.0497(6) 0.7095(5) 0.9720(4) 0.032(2) 1.0000 Uiso C15 1.2118(6) 0.6923(5) 0.9276(4) 0.0297(19) 1.0000 Uiso C16 1.1511(6) 0.7475(5) 0.9553(4) 0.0233(17) 1.0000 Uiso C17 1.1880(7) 0.8286(6) 0.9626(5) 0.040(2) 1.0000 Uiso C18 1.2866(8) 0.8639(6) 0.9450(5) 0.049(3) 1.0000 Uiso C19 1.3443(7) 0.8089(6) 0.9150(5) 0.043(2) 1.0000 Uiso C20 1.3066(6) 0.7269(5) 0.9028(4) 0.031(2) 1.0000 Uiso C21 1.3592(6) 0.6690(5) 0.8639(5) 0.033(2) 1.0000 Uiso C22 1.2790(6) 0.6642(5) 0.7437(4) 0.0235(18) 1.0000 Uiso C23 1.3643(6) 0.6752(5) 0.7877(4) 0.031(2) 1.0000 Uiso C24 1.4539(7) 0.7004(5) 0.7633(5) 0.037(2) 1.0000 Uiso C25 1.4596(7) 0.7169(6) 0.6964(5) 0.049(3) 1.0000 Uiso C26 1.3741(7) 0.7119(5) 0.6578(5) 0.038(2) 1.0000 Uiso C27 1.2819(6) 0.6862(5) 0.6795(4) 0.0257(18) 1.0000 Uiso C28 1.1886(6) 0.6907(5) 0.6423(4) 0.0290(19) 1.0000 Uiso C29 0.8075(6) 0.4061(5) 0.6046(4) 0.033(2) 1.0000 Uiso C30 0.8551(6) 0.3565(5) 0.5634(4) 0.032(2) 1.0000 Uiso C31 0.8091(6) 0.2716(5) 0.5418(4) 0.032(2) 1.0000 Uiso C32 0.7224(7) 0.2363(6) 0.5650(5) 0.041(2) 1.0000 Uiso C33 0.6826(7) 0.2852(6) 0.6114(5) 0.043(2) 1.0000 Uiso C34 0.7240(7) 0.3723(5) 0.6343(5) 0.037(2) 1.0000 Uiso C35 0.6826(7) 0.4240(6) 0.6914(5) 0.043(2) 1.0000 Uiso C36 0.7754(6) 0.4146(5) 0.8013(4) 0.0293(19) 1.0000 Uiso C37 0.6870(6) 0.3983(5) 0.7587(5) 0.034(2) 1.0000 Uiso C38 0.6013(7) 0.3538(6) 0.7799(5) 0.046(2) 1.0000 Uiso C39 0.6021(7) 0.3262(5) 0.8412(5) 0.037(2) 1.0000 Uiso C40 0.6932(6) 0.3410(5) 0.8789(5) 0.036(2) 1.0000 Uiso C41 0.7823(6) 0.3831(5) 0.8596(5) 0.033(2) 1.0000 Uiso C42 0.8789(6) 0.3859(5) 0.8965(4) 0.0271(18) 1.0000 Uiso C43 1.0093(6) 0.3433(5) 0.8239(4) 0.0281(19) 1.0000 Uiso C44 0.9201(6) 0.3218(5) 0.8501(4) 0.0264(18) 1.0000 Uiso C45 0.8664(6) 0.2390(5) 0.8313(4) 0.0272(19) 1.0000 Uiso C46 0.8981(6) 0.1786(5) 0.7867(4) 0.0284(19) 1.0000 Uiso C47 0.9821(6) 0.2050(5) 0.7560(4) 0.032(2) 1.0000 Uiso C48 1.0387(6) 0.2878(5) 0.7742(4) 0.0249(18) 1.0000 Uiso C49 1.1284(7) 0.3125(5) 0.7352(5) 0.038(2) 1.0000 Uiso C50 1.0591(6) 0.3578(5) 0.6359(4) 0.0257(18) 1.0000 Uiso C51 1.0986(6) 0.3027(5) 0.6568(4) 0.0281(19) 1.0000 Uiso C52 1.1090(7) 0.2373(5) 0.6034(5) 0.037(2) 1.0000 Uiso C53 1.0826(6) 0.2257(5) 0.5311(4) 0.032(2) 1.0000 Uiso C54 1.0378(6) 0.2811(5) 0.5134(4) 0.032(2) 1.0000 Uiso C55 1.0236(6) 0.3465(5) 0.5644(4) 0.0280(19) 1.0000 Uiso C56 0.9565(6) 0.3920(5) 0.5431(4) 0.0272(19) 1.0000 Uiso C57 0.8114(7) 0.8797(5) 1.0071(5) 0.039(2) 1.0000 Uiso C58 0.710(1) 0.8666(8) 0.9727(7) 0.079(4) 1.0000 Uiso C59 0.800(1) 0.8564(9) 1.0777(7) 0.082(4) 1.0000 Uiso C60 0.8728(8) 0.9711(7) 1.0279(6) 0.056(3) 1.0000 Uiso C61 1.5612(9) 0.7437(7) 0.6704(6) 0.066(3) 1.0000 Uiso C62 1.6378(12) 0.806(1) 0.7292(8) 0.094(4) 1.0000 Uiso C63 1.5567(12) 0.785(1) 0.6116(9) 0.101(5) 1.0000 Uiso C64 1.5966(15) 0.6732(13) 0.6528(11) 0.128(6) 1.0000 Uiso C65 0.6782(8) 0.1406(7) 0.5389(6) 0.056(3) 1.0000 Uiso C66 0.5922(12) 0.112(1) 0.5734(8) 0.094(4) 1.0000 Uiso C67 0.6496(11) 0.1156(9) 0.4551(8) 0.086(4) 1.0000 Uiso C68 0.7548(11) 0.1010(9) 0.5508(8) 0.087(4) 1.0000 Uiso C69 0.5102(8) 0.2821(7) 0.8670(6) 0.055(3) 1.0000 Uiso C70 0.5062(12) 0.194(1) 0.8565(9) 0.097(5) 1.0000 Uiso C71 0.414(1) 0.2841(8) 0.8262(7) 0.073(3) 1.0000 Uiso C72 0.511(1) 0.3248(8) 0.9460(7) 0.076(4) 1.0000 Uiso C73 0.8425(7) 0.0882(5) 0.7753(5) 0.037(2) 1.0000 Uiso C74 0.8728(11) 0.0314(9) 0.7140(8) 0.088(4) 1.0000 Uiso C75 0.7316(11) 0.0729(9) 0.7540(8) 0.090(4) 1.0000 Uiso C76 0.8504(11) 0.0670(9) 0.8456(8) 0.087(4) 1.0000 Uiso C77 1.0938(7) 0.1566(6) 0.4712(5) 0.042(2) 1.0000 Uiso C78 0.9927(9) 0.1047(7) 0.4272(6) 0.066(3) 1.0000 Uiso C79 1.1382(11) 0.0998(9) 0.4989(8) 0.086(4) 1.0000 Uiso C80 1.1568(9) 0.1924(7) 0.4199(6) 0.065(3) 1.0000 Uiso C81 0.9234(6) 0.6000(5) 0.7857(4) 0.031(2) 1.0000 Uiso C82 0.9124(6) 0.5373(5) 0.8280(4) 0.0277(19) 1.0000 Uiso C83 1.1553(6) 0.5499(5) 0.7592(4) 0.0257(18) 1.0000 Uiso C84 1.0966(6) 0.5030(5) 0.6863(4) 0.0288(19) 1.0000 Uiso C85 0.8316(9) 0.516(1) 0.5561(6) 0.045(5) 0.59(2) Uiso C86 0.7266(11) 0.5210(16) 0.5435(9) 0.091(8) 0.59(2) Uiso C185 0.7882(11) 0.5297(9) 0.5867(6) 0.017(5) 0.41(2) Uiso C186 0.7864(13) 0.5062(12) 0.5054(7) 0.036(7) 0.41(2) Uiso C87 0.7133(11) 0.542(1) 0.4718(7) 0.108(5) 1.0000 Uiso C88 1.1213(8) 0.4378(7) 0.9232(6) 0.056(3) 1.0000 Uiso C89 1.2166(11) 0.4140(9) 0.9160(8) 0.088(4) 1.0000 Uiso C90 1.2695(12) 0.430(1) 0.9904(9) 0.103(5) 1.0000 Uiso C91 0.5921(14) 0.5441(12) 0.842(1) 0.118(6) 1.0000 Uiso C92 0.3485(16) 0.3475(13) 0.6435(12) 0.134(7) 1.0000 Uiso C93 0.4590(15) -0.0368(13) 0.8236(11) 0.130(6) 1.0000 Uiso C94 0.2727(14) 0.0613(11) 0.684(1) 0.114(5) 1.0000 Uiso Cl1 0.6714(3) 0.6418(3) 0.8591(3) 0.1154 1.0000 Uani Cl2 0.4967(3) 0.5342(2) 0.8880(2) 0.0996 1.0000 Uani Cl3 0.3882(4) 0.4515(5) 0.6986(3) 0.1727 1.0000 Uani Cl4 0.4237(3) 0.3245(3) 0.5877(3) 0.1218 1.0000 Uani Cl5 0.5576(4) -0.0136(5) 0.8815(4) 0.1648 1.0000 Uani Cl6 0.4719(3) -0.0233(3) 0.7361(3) 0.1128 1.0000 Uani Cl7 0.3521(3) 0.1194(3) 0.6395(2) 0.1036 1.0000 Uani Cl8 0.1807(3) 0.0978(3) 0.7108(2) 0.1075 1.0000 Uani H31 1.2834 0.8452 0.7139 0.0427 1.0000 Uiso H51 1.0468 0.9115 0.8110 0.0450 1.0000 Uiso H71 0.8699 0.8100 0.7510 0.0380 1.0000 Uiso H72 0.8712 0.7152 0.7321 0.0380 1.0000 Uiso H101 0.8195 0.8522 0.8643 0.0368 1.0000 Uiso H121 0.9386 0.8004 1.0390 0.0410 1.0000 Uiso H141 1.0514 0.7216 1.0252 0.0388 1.0000 Uiso H142 1.0304 0.6490 0.9504 0.0388 1.0000 Uiso H171 1.1471 0.8653 0.9803 0.0474 1.0000 Uiso H191 1.4119 0.8323 0.9036 0.0518 1.0000 Uiso H211 1.4275 0.6838 0.8894 0.0402 1.0000 Uiso H212 1.3224 0.6118 0.8629 0.0402 1.0000 Uiso H241 1.5160 0.7069 0.7940 0.0448 1.0000 Uiso H261 1.3776 0.7275 0.6119 0.0454 1.0000 Uiso H281 1.2018 0.7025 0.5956 0.0348 1.0000 Uiso H282 1.1366 0.6369 0.6334 0.0348 1.0000 Uiso H311 0.8402 0.2358 0.5086 0.0379 1.0000 Uiso H331 0.6217 0.2596 0.6304 0.0512 1.0000 Uiso H351 0.7221 0.4827 0.7014 0.0514 1.0000 Uiso H352 0.6125 0.4171 0.6741 0.0514 1.0000 Uiso H381 0.5367 0.3412 0.7497 0.0554 1.0000 Uiso H401 0.6963 0.3207 0.9223 0.0427 1.0000 Uiso H421 0.8692 0.3743 0.9437 0.0325 1.0000 Uiso H422 0.9266 0.4415 0.9044 0.0325 1.0000 Uiso H451 0.8027 0.2224 0.8505 0.0326 1.0000 Uiso H471 1.0030 0.1640 0.7198 0.0383 1.0000 Uiso H491 1.1715 0.2773 0.7391 0.0461 1.0000 Uiso H492 1.1660 0.3710 0.7589 0.0461 1.0000 Uiso H521 1.1368 0.1968 0.6182 0.0441 1.0000 Uiso H541 1.0151 0.2733 0.4618 0.0385 1.0000 Uiso H561 0.9833 0.4514 0.5690 0.0326 1.0000 Uiso H562 0.9514 0.3849 0.4903 0.0326 1.0000 Uiso H581 0.6764 0.9002 1.0060 0.0948 1.0000 Uiso H582 0.7134 0.8834 0.9273 0.0948 1.0000 Uiso H583 0.6716 0.8075 0.9617 0.0948 1.0000 Uiso H591 0.7639 0.8899 1.1078 0.0983 1.0000 Uiso H592 0.8672 0.8668 1.1040 0.0983 1.0000 Uiso H593 0.7630 0.7971 1.0672 0.0983 1.0000 Uiso H601 0.8374 1.0044 1.0594 0.0667 1.0000 Uiso H602 0.9386 0.9783 1.0540 0.0667 1.0000 Uiso H603 0.8821 0.9896 0.9835 0.0667 1.0000 Uiso H621 1.7020 0.8217 0.7103 0.1131 1.0000 Uiso H622 1.6463 0.7823 0.7698 0.1131 1.0000 Uiso H623 1.6158 0.8557 0.7466 0.1131 1.0000 Uiso H631 1.6234 0.8013 0.5963 0.1209 1.0000 Uiso H632 1.5352 0.8347 0.6297 0.1209 1.0000 Uiso H633 1.5085 0.7463 0.5698 0.1209 1.0000 Uiso H641 1.6622 0.6884 0.6358 0.1532 1.0000 Uiso H642 1.6032 0.6537 0.6963 0.1532 1.0000 Uiso H643 1.5487 0.6287 0.6141 0.1532 1.0000 Uiso H661 0.5660 0.0508 0.5556 0.1124 1.0000 Uiso H662 0.6117 0.1283 0.6265 0.1124 1.0000 Uiso H663 0.5401 0.1363 0.5617 0.1124 1.0000 Uiso H671 0.6211 0.0549 0.4369 0.1036 1.0000 Uiso H672 0.7097 0.1340 0.4323 0.1036 1.0000 Uiso H673 0.5997 0.1421 0.4429 0.1036 1.0000 Uiso H681 0.7254 0.0403 0.5339 0.1048 1.0000 Uiso H682 0.7803 0.1177 0.6030 0.1048 1.0000 Uiso H683 0.8103 0.1184 0.5235 0.1048 1.0000 Uiso H701 0.4455 0.1651 0.8736 0.1170 1.0000 Uiso H702 0.5657 0.1915 0.8845 0.1170 1.0000 Uiso H703 0.5048 0.1679 0.8045 0.1170 1.0000 Uiso H711 0.3558 0.2542 0.8451 0.0879 1.0000 Uiso H712 0.4147 0.3420 0.8331 0.0879 1.0000 Uiso H713 0.4103 0.2571 0.7739 0.0879 1.0000 Uiso H721 0.4498 0.2957 0.9631 0.0912 1.0000 Uiso H722 0.5702 0.3238 0.9752 0.0912 1.0000 Uiso H723 0.5120 0.3827 0.9512 0.0912 1.0000 Uiso H741 0.8341 -0.0265 0.7092 0.1059 1.0000 Uiso H742 0.9447 0.0381 0.7242 0.1059 1.0000 Uiso H743 0.8595 0.0453 0.6684 0.1059 1.0000 Uiso H751 0.6957 0.0138 0.7466 0.1078 1.0000 Uiso H752 0.7058 0.1069 0.7930 0.1078 1.0000 Uiso H753 0.7213 0.0881 0.7086 0.1078 1.0000 Uiso H761 0.8141 0.0080 0.8383 0.1045 1.0000 Uiso H762 0.9214 0.0775 0.8635 0.1045 1.0000 Uiso H763 0.8210 0.1015 0.8815 0.1045 1.0000 Uiso H781 1.0017 0.0596 0.3880 0.0787 1.0000 Uiso H782 0.9481 0.0809 0.4592 0.0787 1.0000 Uiso H783 0.9629 0.1400 0.4058 0.0787 1.0000 Uiso H791 1.1442 0.0555 0.4576 0.1035 1.0000 Uiso H792 1.2050 0.1313 0.5262 0.1035 1.0000 Uiso H793 1.0949 0.0752 0.5311 0.1035 1.0000 Uiso H801 1.1644 0.1471 0.3803 0.0779 1.0000 Uiso H802 1.2232 0.2269 0.4463 0.0779 1.0000 Uiso H803 1.1241 0.2267 0.3994 0.0779 1.0000 Uiso H811 0.9448 0.5783 0.7387 0.0371 1.0000 Uiso H812 0.8583 0.6096 0.7772 0.0371 1.0000 Uiso H821 0.9789 0.5367 0.8471 0.0332 1.0000 Uiso H822 0.8747 0.5509 0.8687 0.0332 1.0000 Uiso H831 1.2143 0.5308 0.7654 0.0308 1.0000 Uiso H832 1.1130 0.5395 0.7971 0.0308 1.0000 Uiso H841 1.1416 0.5011 0.6488 0.0346 1.0000 Uiso H842 1.0466 0.5295 0.6746 0.0346 1.0000 Uiso H851 0.8796 0.5712 0.5621 0.0540 0.59(2) Uiso H852 0.8434 0.4759 0.5139 0.0540 0.59(2) Uiso H861 0.7162 0.5647 0.5833 0.1091 0.59(2) Uiso H862 0.6780 0.4673 0.5413 0.1091 0.59(2) Uiso H1851 0.8175 0.5903 0.6062 0.0200 0.41(2) Uiso H1852 0.7192 0.5132 0.5980 0.0200 0.41(2) Uiso H1861 0.8538 0.5290 0.4934 0.0429 0.41(2) Uiso H1862 0.7648 0.4453 0.4861 0.0429 0.41(2) Uiso H871 0.6450 0.5450 0.4625 0.1299 0.59(2) Uiso H872 0.7622 0.5952 0.4742 0.1299 0.59(2) Uiso H873 0.7241 0.4978 0.4321 0.1299 0.59(2) Uiso H1871 0.7117 0.5264 0.4186 0.1299 0.41(2) Uiso H1872 0.7350 0.6024 0.4912 0.1299 0.41(2) Uiso H1873 0.6460 0.5187 0.4839 0.1299 0.41(2) Uiso H881 1.1372 0.4967 0.9502 0.0676 1.0000 Uiso H882 1.0775 0.4034 0.9492 0.0676 1.0000 Uiso H891 1.2596 0.4474 0.8889 0.1058 1.0000 Uiso H892 1.2006 0.3547 0.8901 0.1058 1.0000 Uiso H901 1.3320 0.4149 0.9867 0.1236 1.0000 Uiso H902 1.2853 0.4894 1.0163 0.1236 1.0000 Uiso H903 1.2263 0.3967 1.0174 0.1236 1.0000 Uiso H911 0.6309 0.5084 0.8530 0.1420 1.0000 Uiso H912 0.5655 0.5249 0.7896 0.1420 1.0000 Uiso H921 0.3409 0.3107 0.6756 0.1611 1.0000 Uiso H922 0.2832 0.3377 0.6152 0.1611 1.0000 Uiso H931 0.4234 -0.0958 0.8169 0.1554 1.0000 Uiso H932 0.4174 -0.0027 0.8457 0.1554 1.0000 Uiso H941 0.3120 0.0590 0.7277 0.1367 1.0000 Uiso H942 0.2436 0.0049 0.6516 0.1367 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 O1 0.036(3) 0.033(3) 0.035(3) 0.004(3) 0.014(3) 0.001(3) O2 0.062(5) 0.031(4) 0.080(5) -0.003(4) 0.025(4) -0.003(3) O3 0.030(3) 0.025(3) 0.026(3) 0.007(2) 0.018(2) 0.013(2) O4 0.069(4) 0.023(3) 0.045(4) 0.018(3) 0.036(3) 0.019(3) O5 0.075(6) 0.020(4) 0.167(9) 0.020(5) 0.053(6) 0.007(4) O6 0.026(3) 0.019(3) 0.028(3) 0.008(2) 0.014(2) 0.007(2) O7 0.042(4) 0.027(3) 0.027(3) 0.010(2) 0.005(3) 0.004(3) O8 0.037(3) 0.028(3) 0.026(3) 0.007(2) 0.018(3) 0.012(3) O9 0.047(4) 0.021(3) 0.029(3) 0.011(2) 0.006(3) 0.009(3) O10 0.040(3) 0.021(3) 0.018(3) -0.000(2) 0.015(2) 0.005(3) Cl1 0.089(3) 0.081(3) 0.168(4) 0.047(3) 0.004(3) 0.004(2) Cl2 0.075(2) 0.095(3) 0.137(3) 0.024(2) 0.027(2) 0.042(2) Cl3 0.118(4) 0.221(7) 0.135(4) -0.033(4) 0.002(3) 0.059(4) Cl4 0.094(3) 0.138(4) 0.115(3) 0.014(3) 0.008(3) 0.025(3) Cl5 0.098(3) 0.226(7) 0.183(6) 0.120(5) -0.002(3) 0.015(4) Cl6 0.092(3) 0.120(3) 0.113(3) 0.027(3) 0.008(2) 0.017(2) Cl7 0.100(3) 0.104(3) 0.091(3) 0.030(2) 0.015(2) 0.004(2) Cl8 0.111(3) 0.130(4) 0.113(3) 0.058(3) 0.031(3) 0.061(3) _refine_ls_extinction_method None 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 . C1 . 1.202(9) yes O2 . C4 . 1.208(11) yes O3 . C8 . 1.378(9) yes O3 . C81 . 1.44(1) yes O4 . C15 . 1.20(1) yes O5 . C18 . 1.226(12) yes O6 . C22 . 1.398(9) yes O6 . C83 . 1.443(9) yes O7 . C29 . 1.38(1) yes O7 . C85 . 1.448(8) yes O7 . C185 . 1.434(8) yes O8 . C36 . 1.39(1) yes O8 . C82 . 1.439(9) yes O9 . C43 . 1.41(1) yes O9 . C88 . 1.457(12) yes O10 . C50 . 1.392(9) yes O10 . C84 . 1.44(1) yes C1 . C2 . 1.497(11) yes C1 . C6 . 1.513(11) yes C2 . C3 . 1.345(11) yes C2 . C28 . 1.506(11) yes C3 . C4 . 1.476(13) yes C3 . H31 . 1.000 no C4 . C5 . 1.490(13) yes C5 . C6 . 1.309(12) yes C5 . H51 . 1.000 no C6 . C7 . 1.524(12) yes C7 . C9 . 1.494(11) yes C7 . H71 . 1.000 no C7 . H72 . 1.000 no C8 . C9 . 1.411(11) yes C8 . C13 . 1.396(11) yes C9 . C10 . 1.364(11) yes C10 . C11 . 1.410(12) yes C10 . H101 . 1.000 no C11 . C12 . 1.382(12) yes C11 . C57 . 1.536(13) yes C12 . C13 . 1.387(12) yes C12 . H121 . 1.000 no C13 . C14 . 1.530(11) yes C14 . C16 . 1.509(11) yes C14 . H141 . 1.000 no C14 . H142 . 1.000 no C15 . C16 . 1.500(11) yes C15 . C20 . 1.484(12) yes C16 . C17 . 1.353(12) yes C17 . C18 . 1.471(14) yes C17 . H171 . 1.000 no C18 . C19 . 1.478(14) yes C19 . C20 . 1.356(12) yes C19 . H191 . 1.000 no C20 . C21 . 1.512(12) yes C21 . C23 . 1.518(12) yes C21 . H211 . 1.000 no C21 . H212 . 1.000 no C22 . C23 . 1.384(11) yes C22 . C27 . 1.397(11) yes C23 . C24 . 1.385(12) yes C24 . C25 . 1.407(13) yes C24 . H241 . 1.000 no C25 . C26 . 1.361(13) yes C25 . C61 . 1.551(16) yes C26 . C27 . 1.395(12) yes C26 . H261 . 1.000 no C27 . C28 . 1.507(12) yes C28 . H281 . 1.000 no C28 . H282 . 1.000 no C29 . C30 . 1.384(12) yes C29 . C34 . 1.403(12) yes C30 . C31 . 1.406(12) yes C30 . C56 . 1.526(12) yes C31 . C32 . 1.380(12) yes C31 . H311 . 1.000 no C32 . C33 . 1.353(13) yes C32 . C65 . 1.572(14) yes C33 . C34 . 1.432(13) yes C33 . H331 . 1.000 no C34 . C35 . 1.514(13) yes C35 . C37 . 1.493(13) yes C35 . H351 . 1.000 no C35 . H352 . 1.00 no C36 . C37 . 1.384(12) yes C36 . C41 . 1.393(12) yes C37 . C38 . 1.406(13) yes C38 . C39 . 1.399(13) yes C38 . H381 . 1.00 no C39 . C40 . 1.377(12) yes C39 . C69 . 1.513(14) yes C40 . C41 . 1.409(12) yes C40 . H401 . 1.000 no C41 . C42 . 1.496(12) yes C42 . C44 . 1.539(11) yes C42 . H421 . 1.000 no C42 . H422 . 1.000 no C43 . C44 . 1.390(11) yes C43 . C48 . 1.371(11) yes C44 . C45 . 1.396(11) yes C45 . C46 . 1.397(11) yes C45 . H451 . 1.000 no C46 . C47 . 1.387(12) yes C46 . C73 . 1.532(12) yes C47 . C48 . 1.408(11) yes C47 . H471 . 1.000 no C48 . C49 . 1.540(12) yes C49 . C51 . 1.514(12) yes C49 . H491 . 1.000 no C49 . H492 . 1.000 no C50 . C51 . 1.382(11) yes C50 . C55 . 1.397(11) yes C51 . C52 . 1.399(12) yes C52 . C53 . 1.384(12) yes C52 . H521 . 1.000 no C53 . C54 . 1.406(12) yes C53 . C77 . 1.515(13) yes C54 . C55 . 1.396(12) yes C54 . H541 . 1.000 no C55 . C56 . 1.509(11) yes C56 . H561 . 1.000 no C56 . H562 . 1.000 no C57 . C58 . 1.490(16) yes C57 . C59 . 1.535(16) yes C57 . C60 . 1.550(14) yes C58 . H581 . 1.000 no C58 . H582 . 1.000 no C58 . H583 . 1.000 no C59 . H591 . 1.000 no C59 . H592 . 1.000 no C59 . H593 . 1.000 no C60 . H601 . 1.000 no C60 . H602 . 1.000 no C60 . H603 . 1.000 no C61 . C62 . 1.510(19) yes C61 . C63 . 1.511(19) yes C61 . C64 . 1.44(2) yes C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no C64 . H641 . 1.00 no C64 . H642 . 1.00 no C64 . H643 . 1.00 no C65 . C66 . 1.463(18) yes C65 . C67 . 1.576(18) yes C65 . C68 . 1.487(18) yes C66 . H661 . 1.000 no C66 . H662 . 1.000 no C66 . H663 . 1.000 no C67 . H671 . 1.000 no C67 . H672 . 1.000 no C67 . H673 . 1.000 no C68 . H681 . 1.000 no C68 . H682 . 1.000 no C68 . H683 . 1.000 no C69 . C70 . 1.502(19) yes C69 . C71 . 1.553(16) yes C69 . C72 . 1.533(17) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C70 . H703 . 1.000 no C71 . H711 . 1.000 no C71 . H712 . 1.000 no C71 . H713 . 1.000 no C72 . H721 . 1.000 no C72 . H722 . 1.000 no C72 . H723 . 1.000 no C73 . C74 . 1.523(17) yes C73 . C75 . 1.540(17) yes C73 . C76 . 1.512(17) yes C74 . H741 . 1.000 no C74 . H742 . 1.000 no C74 . H743 . 1.000 no C75 . H751 . 1.000 no C75 . H752 . 1.000 no C75 . H753 . 1.000 no C76 . H761 . 1.000 no C76 . H762 . 1.000 no C76 . H763 . 1.000 no C77 . C78 . 1.545(15) yes C77 . C79 . 1.511(17) yes C77 . C80 . 1.522(15) yes C78 . H781 . 1.000 no C78 . H782 . 1.000 no C78 . H783 . 1.000 no C79 . H791 . 1.000 no C79 . H792 . 1.000 no C79 . H793 . 1.000 no C80 . H801 . 1.000 no C80 . H802 . 1.000 no C80 . H803 . 1.000 no C81 . C82 . 1.521(11) yes C81 . H811 . 1.000 no C81 . H812 . 1.000 no C82 . H821 . 1.000 no C82 . H822 . 1.000 no C83 . C84 . 1.513(11) yes C83 . H831 . 1.000 no C83 . H832 . 1.000 no C84 . H841 . 1.000 no C84 . H842 . 1.000 no C85 . C86 . 1.531(9) yes C85 . H851 . 1.000 no C85 . H852 . 1.000 no C86 . C87 . 1.542(9) yes C86 . H861 . 1.00 no C86 . H862 . 1.00 no C185 . C186 . 1.530(9) yes C185 . H1851 . 1.000 no C185 . H1852 . 1.000 no C186 . H1861 . 1.000 no C186 . H1862 . 1.000 no C87 . H871 . 1.000 no C87 . H872 . 1.000 no C87 . H873 . 1.000 no C88 . C89 . 1.533(18) yes C88 . H881 . 1.000 no C88 . H882 . 1.000 no C89 . C90 . 1.51(2) yes C89 . H891 . 1.000 no C89 . H892 . 1.000 no C90 . H901 . 1.000 no C90 . H902 . 1.000 no C90 . H903 . 1.000 no C91 . Cl1 . 1.724(19) yes C91 . Cl2 . 1.669(19) yes C91 . H911 . 1.000 no C91 . H912 . 1.000 no C92 . Cl3 . 1.80(2) yes C92 . Cl4 . 1.63(2) yes C92 . H921 . 1.00 no C92 . H922 . 1.00 no C93 . Cl5 . 1.64(2) yes C93 . Cl6 . 1.79(2) yes C93 . H931 . 1.00 no C93 . H932 . 1.00 no C94 . Cl7 . 1.740(19) yes C94 . Cl8 . 1.667(19) yes C94 . H941 . 1.000 no C94 . H942 . 1.000 no 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 C8 . O3 . C81 . 113.0(6) yes C22 . O6 . C83 . 114.4(5) yes C29 . O7 . C85 . 110.2(8) yes C29 . O7 . C185 . 115.8(8) yes C85 . O7 . C185 . 37.3(6) yes C36 . O8 . C82 . 116.6(6) yes C43 . O9 . C88 . 111.6(6) yes C50 . O10 . C84 . 116.4(5) yes O1 . C1 . C2 . 121.2(7) yes O1 . C1 . C6 . 121.5(7) yes C2 . C1 . C6 . 117.3(7) yes C1 . C2 . C3 . 119.7(7) yes C1 . C2 . C28 . 117.7(7) yes C3 . C2 . C28 . 122.6(7) yes C2 . C3 . C4 . 122.6(8) yes C2 . C3 . H31 . 118.7 no C4 . C3 . H31 . 118.7 no O2 . C4 . C3 . 121.9(9) yes O2 . C4 . C5 . 121.5(9) yes C3 . C4 . C5 . 116.5(8) yes C4 . C5 . C6 . 122.9(8) yes C4 . C5 . H51 . 118.5 no C6 . C5 . H51 . 118.5 no C1 . C6 . C5 . 120.3(8) yes C1 . C6 . C7 . 117.5(7) yes C5 . C6 . C7 . 122.2(8) yes C6 . C7 . C9 . 111.1(7) yes C6 . C7 . H71 . 109.1 no C9 . C7 . H71 . 109.1 no C6 . C7 . H72 . 109.1 no C9 . C7 . H72 . 109.1 no H71 . C7 . H72 . 109.5 no O3 . C8 . C9 . 120.6(7) yes O3 . C8 . C13 . 119.4(7) yes C9 . C8 . C13 . 119.8(7) yes C7 . C9 . C8 . 117.9(7) yes C7 . C9 . C10 . 123.1(7) yes C8 . C9 . C10 . 118.8(7) yes C9 . C10 . C11 . 121.9(8) yes C9 . C10 . H101 . 119.0 no C11 . C10 . H101 . 119.0 no C10 . C11 . C12 . 117.9(8) yes C10 . C11 . C57 . 120.5(8) yes C12 . C11 . C57 . 121.5(8) yes C11 . C12 . C13 . 121.5(8) yes C11 . C12 . H121 . 119.2 no C13 . C12 . H121 . 119.2 no C8 . C13 . C12 . 119.1(7) yes C8 . C13 . C14 . 118.8(7) yes C12 . C13 . C14 . 121.9(7) yes C13 . C14 . C16 . 111.2(7) yes C13 . C14 . H141 . 109.0 no C16 . C14 . H141 . 109.0 no C13 . C14 . H142 . 109.0 no C16 . C14 . H142 . 109.0 no H141 . C14 . H142 . 109.5 no O4 . C15 . C16 . 119.9(7) yes O4 . C15 . C20 . 121.1(8) yes C16 . C15 . C20 . 119.0(7) yes C14 . C16 . C15 . 118.1(7) yes C14 . C16 . C17 . 122.7(7) yes C15 . C16 . C17 . 119.2(7) yes C16 . C17 . C18 . 121.6(8) yes C16 . C17 . H171 . 119.2 no C18 . C17 . H171 . 119.2 no O5 . C18 . C17 . 121.2(9) yes O5 . C18 . C19 . 119.7(9) yes C17 . C18 . C19 . 119.0(9) yes C18 . C19 . C20 . 120.6(9) yes C18 . C19 . H191 . 119.7 no C20 . C19 . H191 . 119.7 no C15 . C20 . C19 . 120.0(8) yes C15 . C20 . C21 . 118.7(7) yes C19 . C20 . C21 . 121.3(8) yes C20 . C21 . C23 . 109.7(7) yes C20 . C21 . H211 . 109.4 no C23 . C21 . H211 . 109.4 no C20 . C21 . H212 . 109.4 no C23 . C21 . H212 . 109.4 no H211 . C21 . H212 . 109.5 no O6 . C22 . C23 . 119.6(7) yes O6 . C22 . C27 . 118.7(7) yes C23 . C22 . C27 . 121.5(7) yes C21 . C23 . C22 . 120.0(7) yes C21 . C23 . C24 . 121.3(8) yes C22 . C23 . C24 . 118.4(7) yes C23 . C24 . C25 . 121.6(8) yes C23 . C24 . H241 . 119.2 no C25 . C24 . H241 . 119.2 no C24 . C25 . C26 . 117.6(9) yes C24 . C25 . C61 . 120.1(9) yes C26 . C25 . C61 . 122.2(9) yes C25 . C26 . C27 . 123.1(8) yes C25 . C26 . H261 . 118.5 no C27 . C26 . H261 . 118.5 no C22 . C27 . C26 . 117.3(7) yes C22 . C27 . C28 . 119.0(7) yes C26 . C27 . C28 . 123.3(7) yes C2 . C28 . C27 . 111.6(7) yes C2 . C28 . H281 . 108.9 no C27 . C28 . H281 . 108.9 no C2 . C28 . H282 . 108.9 no C27 . C28 . H282 . 108.9 no H281 . C28 . H282 . 109.5 no O7 . C29 . C30 . 119.6(7) yes O7 . C29 . C34 . 119.5(7) yes C30 . C29 . C34 . 120.8(8) yes C29 . C30 . C31 . 118.5(8) yes C29 . C30 . C56 . 121.4(7) yes C31 . C30 . C56 . 120.1(7) yes C30 . C31 . C32 . 122.0(8) yes C30 . C31 . H311 . 119.0 no C32 . C31 . H311 . 119.0 no C31 . C32 . C33 . 118.4(9) yes C31 . C32 . C65 . 117.9(8) yes C33 . C32 . C65 . 123.6(9) yes C32 . C33 . C34 . 122.6(9) yes C32 . C33 . H331 . 118.7 no C34 . C33 . H331 . 118.7 no C29 . C34 . C33 . 117.0(8) yes C29 . C34 . C35 . 122.2(8) yes C33 . C34 . C35 . 120.7(8) yes C34 . C35 . C37 . 110.3(8) yes C34 . C35 . H351 . 109.3 no C37 . C35 . H351 . 109.3 no C34 . C35 . H352 . 109.3 no C37 . C35 . H352 . 109.3 no H351 . C35 . H352 . 109.5 no O8 . C36 . C37 . 116.7(7) yes O8 . C36 . C41 . 120.6(7) yes C37 . C36 . C41 . 122.4(8) yes C35 . C37 . C36 . 121.7(8) yes C35 . C37 . C38 . 121.0(8) yes C36 . C37 . C38 . 117.3(8) yes C37 . C38 . C39 . 123.1(9) yes C37 . C38 . H381 . 118.5 no C39 . C38 . H381 . 118.5 no C38 . C39 . C40 . 116.4(8) yes C38 . C39 . C69 . 123.8(9) yes C40 . C39 . C69 . 119.8(8) yes C39 . C40 . C41 . 123.5(8) yes C39 . C40 . H401 . 118.2 no C41 . C40 . H401 . 118.2 no C36 . C41 . C40 . 117.0(8) yes C36 . C41 . C42 . 122.4(7) yes C40 . C41 . C42 . 120.3(7) yes C41 . C42 . C44 . 110.1(7) yes C41 . C42 . H421 . 109.3 no C44 . C42 . H421 . 109.3 no C41 . C42 . H422 . 109.3 no C44 . C42 . H422 . 109.3 no H421 . C42 . H422 . 109.5 no O9 . C43 . C44 . 118.3(7) yes O9 . C43 . C48 . 119.9(7) yes C44 . C43 . C48 . 121.8(7) yes C42 . C44 . C43 . 122.1(7) yes C42 . C44 . C45 . 120.3(7) yes C43 . C44 . C45 . 117.6(7) yes C44 . C45 . C46 . 122.7(7) yes C44 . C45 . H451 . 118.6 no C46 . C45 . H451 . 118.6 no C45 . C46 . C47 . 116.7(7) yes C45 . C46 . C73 . 120.1(7) yes C47 . C46 . C73 . 123.1(7) yes C46 . C47 . C48 . 122.0(8) yes C46 . C47 . H471 . 119.0 no C48 . C47 . H471 . 119.0 no C43 . C48 . C47 . 118.4(7) yes C43 . C48 . C49 . 122.8(7) yes C47 . C48 . C49 . 118.7(7) yes C48 . C49 . C51 . 112.2(7) yes C48 . C49 . H491 . 108.8 no C51 . C49 . H491 . 108.8 no C48 . C49 . H492 . 108.8 no C51 . C49 . H492 . 108.8 no H491 . C49 . H492 . 109.5 no O10 . C50 . C51 . 116.7(7) yes O10 . C50 . C55 . 121.3(7) yes C51 . C50 . C55 . 121.9(7) yes C49 . C51 . C50 . 120.8(7) yes C49 . C51 . C52 . 121.2(7) yes C50 . C51 . C52 . 118.0(7) yes C51 . C52 . C53 . 123.3(8) yes C51 . C52 . H521 . 118.4 no C53 . C52 . H521 . 118.4 no C52 . C53 . C54 . 116.0(8) yes C52 . C53 . C77 . 125.3(8) yes C54 . C53 . C77 . 118.6(8) yes C53 . C54 . C55 . 123.2(8) yes C53 . C54 . H541 . 118.4 no C55 . C54 . H541 . 118.4 no C50 . C55 . C54 . 117.4(7) yes C50 . C55 . C56 . 122.3(7) yes C54 . C55 . C56 . 119.4(7) yes C30 . C56 . C55 . 107.9(6) yes C30 . C56 . H561 . 109.9 no C55 . C56 . H561 . 109.9 no C30 . C56 . H562 . 109.9 no C55 . C56 . H562 . 109.9 no H561 . C56 . H562 . 109.5 no C11 . C57 . C58 . 112.2(8) yes C11 . C57 . C59 . 111.6(8) yes C58 . C57 . C59 . 106.5(9) yes C11 . C57 . C60 . 108.6(8) yes C58 . C57 . C60 . 111.6(9) yes C59 . C57 . C60 . 106.2(8) yes C57 . C58 . H581 . 109.5 no C57 . C58 . H582 . 109.5 no H581 . C58 . H582 . 109.5 no C57 . C58 . H583 . 109.5 no H581 . C58 . H583 . 109.5 no H582 . C58 . H583 . 109.5 no C57 . C59 . H591 . 109.5 no C57 . C59 . H592 . 109.5 no H591 . C59 . H592 . 109.5 no C57 . C59 . H593 . 109.5 no H591 . C59 . H593 . 109.5 no H592 . C59 . H593 . 109.5 no C57 . C60 . H601 . 109.5 no C57 . C60 . H602 . 109.5 no H601 . C60 . H602 . 109.5 no C57 . C60 . H603 . 109.5 no H601 . C60 . H603 . 109.5 no H602 . C60 . H603 . 109.5 no C25 . C61 . C62 . 112.1(10) yes C25 . C61 . C63 . 111.9(11) yes C62 . C61 . C63 . 104.9(11) yes C25 . C61 . C64 . 107.4(12) yes C62 . C61 . C64 . 105.0(13) yes C63 . C61 . C64 . 115.5(13) yes C61 . C62 . H621 . 109.5 no C61 . C62 . H622 . 109.5 no H621 . C62 . H622 . 109.5 no C61 . C62 . H623 . 109.5 no H621 . C62 . H623 . 109.5 no H622 . C62 . H623 . 109.5 no C61 . C63 . H631 . 109.5 no C61 . C63 . H632 . 109.5 no H631 . C63 . H632 . 109.5 no C61 . C63 . H633 . 109.5 no H631 . C63 . H633 . 109.5 no H632 . C63 . H633 . 109.5 no C61 . C64 . H641 . 109.5 no C61 . C64 . H642 . 109.5 no H641 . C64 . H642 . 109.5 no C61 . C64 . H643 . 109.5 no H641 . C64 . H643 . 109.5 no H642 . C64 . H643 . 109.5 no C32 . C65 . C66 . 111.6(10) yes C32 . C65 . C67 . 107.6(9) yes C66 . C65 . C67 . 110.6(11) yes C32 . C65 . C68 . 110.6(10) yes C66 . C65 . C68 . 111.2(11) yes C67 . C65 . C68 . 105.0(10) yes C65 . C66 . H661 . 109.5 no C65 . C66 . H662 . 109.5 no H661 . C66 . H662 . 109.5 no C65 . C66 . H663 . 109.5 no H661 . C66 . H663 . 109.5 no H662 . C66 . H663 . 109.5 no C65 . C67 . H671 . 109.5 no C65 . C67 . H672 . 109.5 no H671 . C67 . H672 . 109.5 no C65 . C67 . H673 . 109.5 no H671 . C67 . H673 . 109.5 no H672 . C67 . H673 . 109.5 no C65 . C68 . H681 . 109.5 no C65 . C68 . H682 . 109.5 no H681 . C68 . H682 . 109.5 no C65 . C68 . H683 . 109.5 no H681 . C68 . H683 . 109.5 no H682 . C68 . H683 . 109.5 no C39 . C69 . C70 . 109.4(10) yes C39 . C69 . C71 . 112.6(9) yes C70 . C69 . C71 . 108.1(10) yes C39 . C69 . C72 . 109.4(9) yes C70 . C69 . C72 . 111.3(10) yes C71 . C69 . C72 . 106.1(9) yes C69 . C70 . H701 . 109.5 no C69 . C70 . H702 . 109.5 no H701 . C70 . H702 . 109.5 no C69 . C70 . H703 . 109.5 no H701 . C70 . H703 . 109.5 no H702 . C70 . H703 . 109.5 no C69 . C71 . H711 . 109.5 no C69 . C71 . H712 . 109.5 no H711 . C71 . H712 . 109.5 no C69 . C71 . H713 . 109.5 no H711 . C71 . H713 . 109.5 no H712 . C71 . H713 . 109.5 no C69 . C72 . H721 . 109.5 no C69 . C72 . H722 . 109.5 no H721 . C72 . H722 . 109.5 no C69 . C72 . H723 . 109.5 no H721 . C72 . H723 . 109.5 no H722 . C72 . H723 . 109.5 no C46 . C73 . C74 . 113.3(8) yes C46 . C73 . C75 . 109.9(8) yes C74 . C73 . C75 . 105.0(9) yes C46 . C73 . C76 . 109.3(8) yes C74 . C73 . C76 . 113.7(10) yes C75 . C73 . C76 . 105.3(10) yes C73 . C74 . H741 . 109.5 no C73 . C74 . H742 . 109.5 no H741 . C74 . H742 . 109.5 no C73 . C74 . H743 . 109.5 no H741 . C74 . H743 . 109.5 no H742 . C74 . H743 . 109.5 no C73 . C75 . H751 . 109.5 no C73 . C75 . H752 . 109.5 no H751 . C75 . H752 . 109.5 no C73 . C75 . H753 . 109.5 no H751 . C75 . H753 . 109.5 no H752 . C75 . H753 . 109.5 no C73 . C76 . H761 . 109.5 no C73 . C76 . H762 . 109.5 no H761 . C76 . H762 . 109.5 no C73 . C76 . H763 . 109.5 no H761 . C76 . H763 . 109.5 no H762 . C76 . H763 . 109.5 no C53 . C77 . C78 . 110.7(8) yes C53 . C77 . C79 . 112.4(9) yes C78 . C77 . C79 . 107.4(9) yes C53 . C77 . C80 . 109.2(8) yes C78 . C77 . C80 . 106.7(8) yes C79 . C77 . C80 . 110.3(9) yes C77 . C78 . H781 . 109.5 no C77 . C78 . H782 . 109.5 no H781 . C78 . H782 . 109.5 no C77 . C78 . H783 . 109.5 no H781 . C78 . H783 . 109.5 no H782 . C78 . H783 . 109.5 no C77 . C79 . H791 . 109.5 no C77 . C79 . H792 . 109.5 no H791 . C79 . H792 . 109.5 no C77 . C79 . H793 . 109.5 no H791 . C79 . H793 . 109.5 no H792 . C79 . H793 . 109.5 no C77 . C80 . H801 . 109.5 no C77 . C80 . H802 . 109.5 no H801 . C80 . H802 . 109.5 no C77 . C80 . H803 . 109.5 no H801 . C80 . H803 . 109.5 no H802 . C80 . H803 . 109.5 no O3 . C81 . C82 . 111.6(6) yes O3 . C81 . H811 . 108.9 no C82 . C81 . H811 . 108.9 no O3 . C81 . H812 . 108.9 no C82 . C81 . H812 . 108.9 no H811 . C81 . H812 . 109.5 no O8 . C82 . C81 . 107.6(6) yes O8 . C82 . H821 . 109.9 no C81 . C82 . H821 . 109.9 no O8 . C82 . H822 . 109.9 no C81 . C82 . H822 . 109.9 no H821 . C82 . H822 . 109.5 no O6 . C83 . C84 . 110.8(6) yes O6 . C83 . H831 . 109.1 no C84 . C83 . H831 . 109.1 no O6 . C83 . H832 . 109.1 no C84 . C83 . H832 . 109.1 no H831 . C83 . H832 . 109.5 no O10 . C84 . C83 . 106.7(6) yes O10 . C84 . H841 . 110.2 no C83 . C84 . H841 . 110.2 no O10 . C84 . H842 . 110.2 no C83 . C84 . H842 . 110.2 no H841 . C84 . H842 . 109.5 no O7 . C85 . C86 . 110.6(7) yes O7 . C85 . H851 . 109.2 no C86 . C85 . H851 . 109.2 no O7 . C85 . H852 . 109.2 no C86 . C85 . H852 . 109.2 no H851 . C85 . H852 . 109.5 no C85 . C86 . H861 . 109.8 no C87 . C86 . H861 . 109.8 no C85 . C86 . H862 . 109.8 no C87 . C86 . H862 . 109.8 no H861 . C86 . H862 . 109.5 no O7 . C185 . C186 . 111.2(7) yes O7 . C185 . H1851 . 109.0 no C186 . C185 . H1851 . 109.0 no O7 . C185 . H1852 . 109.0 no C186 . C185 . H1852 . 109.0 no H1851 . C185 . H1852 . 109.5 no C185 . C186 . C87 . 108.9(7) yes C185 . C186 . H1861 . 109.6 no C87 . C186 . H1861 . 109.6 no C185 . C186 . H1862 . 109.6 no C87 . C186 . H1862 . 109.6 no H1861 . C186 . H1862 . 109.5 no C86 . C87 . H871 . 109.5 no C86 . C87 . H872 . 109.5 no H871 . C87 . H872 . 109.5 no C86 . C87 . H873 . 109.5 no H871 . C87 . H873 . 109.5 no H872 . C87 . H873 . 109.5 no C186 . C87 . H1871 . 109.5 no C186 . C87 . H1872 . 109.5 no C186 . C87 . H1873 . 109.5 no H1871 . C87 . H1872 . 109.5 no H1871 . C87 . H1873 . 109.5 no H1872 . C87 . H1873 . 109.5 no O9 . C88 . C89 . 108.3(9) yes O9 . C88 . H881 . 109.8 no C89 . C88 . H881 . 109.8 no O9 . C88 . H882 . 109.8 no C89 . C88 . H882 . 109.8 no H881 . C88 . H882 . 109.5 no C88 . C89 . C90 . 108.5(12) yes C88 . C89 . H891 . 109.7 no C90 . C89 . H891 . 109.7 no C88 . C89 . H892 . 109.7 no C90 . C89 . H892 . 109.7 no H891 . C89 . H892 . 109.5 no C89 . C90 . H901 . 109.5 no C89 . C90 . H902 . 109.5 no H901 . C90 . H902 . 109.5 no C89 . C90 . H903 . 109.5 no H901 . C90 . H903 . 109.5 no H902 . C90 . H903 . 109.5 no Cl1 . C91 . Cl2 . 115.6(11) yes Cl1 . C91 . H911 . 107.9 no Cl2 . C91 . H911 . 107.9 no Cl1 . C91 . H912 . 107.9 no Cl2 . C91 . H912 . 107.9 no H911 . C91 . H912 . 109.5 no Cl3 . C92 . Cl4 . 114.4(12) yes Cl3 . C92 . H921 . 108.2 no Cl4 . C92 . H921 . 108.2 no Cl3 . C92 . H922 . 108.2 no Cl4 . C92 . H922 . 108.2 no H921 . C92 . H922 . 109.5 no Cl5 . C93 . Cl6 . 119.4(12) yes Cl5 . C93 . H931 . 106.9 no Cl6 . C93 . H931 . 106.9 no Cl5 . C93 . H932 . 106.9 no Cl6 . C93 . H932 . 106.9 no H931 . C93 . H932 . 109.5 no Cl7 . C94 . Cl8 . 114.2(11) yes Cl7 . C94 . H941 . 108.3 no Cl8 . C94 . H941 . 108.3 no Cl7 . C94 . H942 . 108.3 no Cl8 . C94 . H942 . 108.3 no H941 . C94 . H942 . 109.5 no