Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Dominique Luneau' _publ_contact_author_address ; Laboratoire des Multimateriaux et Interfaces (UMR 5615) Universite Claude Bernard Lyon 1 Batiment Raulin Campus de La Doua Villeurbanne France 69622 FRANCE ; _publ_contact_author_email LUNEAU@UNIV-LYON1.FR _publ_section_title ; A dinuclear cobalt(II) complex of calix[8]arenes exibiting strong magnetic anisotropy ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; loop_ _publ_author_name 'Dominique Luneau' 'Liviu F. Chibotaru' 'Sarah Petit' 'Guillaume Pilet' 'Liviu Ungur' data_CRYSTALS_cif _database_code_depnum_ccdc_archive 'CCDC 631678' _audit_creation_date 06-12-20 _audit_creation_method CRYSTALS_ver_12.84 _oxford_structure_analysis_title 'import in P 21/n' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 14.89(1) _cell_length_b 20.90(2) _cell_length_c 30.87(4) _cell_angle_alpha 90 _cell_angle_beta 102.57(7) _cell_angle_gamma 90 _cell_volume 9376(16) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _symmetry_space_group_name_Hall ? 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 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 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C188 H250 Co2 N2 O6 # Dc = 0.97 Fooo = 3148.00 Mu = 2.26 M = 1375.96 # Found Formula = C188 H250 Co2 N2 O16 # Dc = 1.03 FOOO = 3148.00 Mu = 2.32 M = 1455.96 _chemical_formula_sum 'C188 H250 Co2 N2 O16' _chemical_formula_moiety 'C188 H250 Co2 N2 O16' _chemical_compound_source ? _chemical_formula_weight 2911.92 _cell_measurement_reflns_used 7626 _cell_measurement_theta_min 1 _cell_measurement_theta_max 19 _cell_measurement_temperature 293 _exptl_crystal_description cubic _exptl_crystal_colour violet _exptl_crystal_size_min 0.02 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_max 0.03 _exptl_crystal_density_diffrn 1.031 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 3148 _exptl_absorpt_coefficient_mu 0.232 # Sheldrick geometric approximatio 0.99 0.99 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number 9461 _reflns_number_total 9280 _diffrn_reflns_av_R_equivalents 0.000 # Number of reflections with Friedels Law is 9280 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 11405 _diffrn_reflns_theta_min 1.186 _diffrn_reflns_theta_max 21.955 _diffrn_measured_fraction_theta_max 0.812 _diffrn_reflns_theta_full 19.759 _diffrn_measured_fraction_theta_full 0.838 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 _reflns_limit_h_min -15 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 32 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.46 _refine_diff_density_max 2.04 _refine_ls_number_reflns 6293 _refine_ls_number_restraints 49 _refine_ls_number_parameters 934 #_refine_ls_R_factor_ref 0.1174 _refine_ls_wR_factor_ref 0.1127 _refine_ls_goodness_of_fit_ref 1.0999 #_reflns_number_all 9218 _refine_ls_R_factor_all 0.1642 _refine_ls_wR_factor_all 0.1548 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 6293 _refine_ls_R_factor_gt 0.1174 _refine_ls_wR_factor_gt 0.1127 _refine_ls_shift/su_max 0.010821 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.50 1.38 1.25 0.369 0.267 ; _publ_section_figure_captions ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). Gorbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Co1 Co 0.51651(8) 0.40138(5) 0.54082(4) 0.0320 1.0000 Uani . . . . . . O1 O 0.6318(4) 0.3564(2) 0.5582(2) 0.0401 1.0000 Uani . . . . . . O2 O 0.4925(4) 0.4107(2) 0.47497(17) 0.0362 1.0000 Uani . . . . . . O3 O 0.4736(4) 0.5098(2) 0.43448(18) 0.0367 1.0000 Uani . . . . . . O4 O 0.5876(4) 0.6373(2) 0.44153(19) 0.0424 1.0000 Uani . . . . . . O5 O 0.7545(4) 0.6807(3) 0.4785(2) 0.0488 1.0000 Uani . . . . . . O6 O 0.8830(4) 0.6172(3) 0.5413(2) 0.0513 1.0000 Uani . . . . . . O7 O 0.9013(4) 0.4881(3) 0.5953(2) 0.0504 1.0000 Uani . . . . . . O8 O 0.8032(4) 0.3777(3) 0.6022(2) 0.0499 1.0000 Uani . . . . . . C11 C 0.4392(6) 0.3595(3) 0.4533(3) 0.0329 1.0000 Uani . . . . . . C12 C 0.4794(6) 0.2988(4) 0.4547(3) 0.0400 1.0000 Uani . . . . . . C13 C 0.4233(6) 0.2482(4) 0.4364(3) 0.0448 1.0000 Uani . . . . . . C14 C 0.3311(7) 0.2561(4) 0.4155(3) 0.0414 1.0000 Uani . . . . . . C15 C 0.2692(6) 0.2001(3) 0.3963(3) 0.0547 1.0000 Uani D . . . . . C16 C 0.248(2) 0.2056(10) 0.3469(5) 0.3255 1.0000 Uani D . . . . . C17 C 0.1805(12) 0.1998(9) 0.4111(9) 0.2802 1.0000 Uani D . . . . . C18 C 0.3144(12) 0.1381(6) 0.4081(9) 0.4048 1.0000 Uani D . . . . . C19 C 0.2952(6) 0.3172(4) 0.4128(3) 0.0399 1.0000 Uani . . . . . . C20 C 0.3488(6) 0.3702(4) 0.4318(3) 0.0313 1.0000 Uani . . . . . . C21 C 0.3077(6) 0.4375(4) 0.4266(3) 0.0337 1.0000 Uani . . . . . . C22 C 0.3319(6) 0.4742(4) 0.3890(3) 0.0345 1.0000 Uani . . . . . . C23 C 0.2692(6) 0.4762(4) 0.3465(3) 0.0413 1.0000 Uani . . . . . . C24 C 0.2894(6) 0.5081(4) 0.3108(3) 0.0404 1.0000 Uani . . . . . . C25 C 0.2212(7) 0.5115(4) 0.2668(3) 0.0536 1.0000 Uani D . . . . . C26 C 0.2136(16) 0.4470(8) 0.2453(6) 0.2078 1.0000 Uani D . . . . . C27 C 0.1256(16) 0.5297(12) 0.2746(9) 0.3000 1.0000 Uani D . . . . . C28 C 0.2452(14) 0.5580(11) 0.2353(6) 0.3833 1.0000 Uani D . . . . . C29 C 0.3767(6) 0.5366(4) 0.3169(3) 0.0400 1.0000 Uani . . . . . . C30 C 0.4401(6) 0.5355(4) 0.3569(3) 0.0342 1.0000 Uani . . . . . . C31 C 0.4162(6) 0.5068(3) 0.3929(3) 0.0324 1.0000 Uani . . . . . . C32 C 0.5371(6) 0.5640(4) 0.3602(3) 0.0426 1.0000 Uani . . . . . . C33 C 0.5443(6) 0.6353(4) 0.3620(3) 0.0418 1.0000 Uani . . . . . . C34 C 0.5301(7) 0.6698(5) 0.3209(3) 0.0517 1.0000 Uani . . . . . . C35 C 0.5375(7) 0.7359(5) 0.3208(3) 0.0585 1.0000 Uani . . . . . . C36 C 0.5257(10) 0.7727(5) 0.2773(3) 0.0863 1.0000 Uani D . . . . . C37 C 0.6148(19) 0.7695(14) 0.2601(8) 0.3864 1.0000 Uani D . . . . . C38 C 0.503(2) 0.8416(9) 0.2816(6) 0.2911 1.0000 Uani D . . . . . C39 C 0.451(2) 0.7435(12) 0.2434(7) 0.6124 1.0000 Uani D . . . . . C40 C 0.5604(7) 0.7686(4) 0.3614(3) 0.0535 1.0000 Uani . . . . . . C41 C 0.5770(6) 0.7358(4) 0.4013(3) 0.0469 1.0000 Uani . . . . . . C42 C 0.5692(5) 0.6687(4) 0.4023(3) 0.0331 1.0000 Uani . . . . . . C43 C 0.6080(7) 0.7718(4) 0.4443(3) 0.0546 1.0000 Uani . . . . . . C44 C 0.7086(7) 0.7876(4) 0.4513(3) 0.0482 1.0000 Uani . . . . . . C45 C 0.7364(9) 0.8490(4) 0.4406(4) 0.0715 1.0000 Uani . . . . . . C46 C 0.8260(11) 0.8648(5) 0.4428(4) 0.0813 1.0000 Uani . . . . . . C47 C 0.8544(11) 0.9324(5) 0.4323(6) 0.1323 1.0000 Uani D . . . . . C48 C 0.7825(18) 0.9643(11) 0.3984(10) 0.3511 1.0000 Uani D . . . . . C49 C 0.942(2) 0.9316(11) 0.4154(15) 0.4821 1.0000 Uani D . . . . . C50 C 0.871(3) 0.9726(10) 0.4738(8) 0.3589 1.0000 Uani D . . . . . C51 C 0.8912(8) 0.8167(5) 0.4565(3) 0.0675 1.0000 Uani . . . . . . C52 C 0.8698(7) 0.7554(4) 0.4687(3) 0.0475 1.0000 Uani . . . . . . C53 C 0.7779(7) 0.7409(4) 0.4659(3) 0.0418 1.0000 Uani . . . . . . C54 C 0.9427(7) 0.7058(5) 0.4817(3) 0.0521 1.0000 Uani . . . . . . C55 C 0.9834(6) 0.7037(4) 0.5310(3) 0.0422 1.0000 Uani . . . . . . C56 C 1.0530(6) 0.7452(4) 0.5504(3) 0.0471 1.0000 Uani . . . . . . C57 C 1.0932(6) 0.7454(4) 0.5949(3) 0.0449 1.0000 Uani . . . . . . C58 C 1.1638(6) 0.7961(4) 0.6145(3) 0.0699 1.0000 Uani D . . . . . C59 C 1.1123(11) 0.8539(7) 0.6269(7) 0.1930 1.0000 Uani D . . . . . C60 C 1.2210(11) 0.8183(9) 0.5821(5) 0.1844 1.0000 Uani D . . . . . C61 C 1.2290(11) 0.7727(7) 0.6561(6) 0.2589 1.0000 Uani D . . . . . C62 C 1.0626(6) 0.6992(4) 0.6207(3) 0.0443 1.0000 Uani . . . . . . C63 C 0.9926(6) 0.6556(4) 0.6040(3) 0.0403 1.0000 Uani . . . . . . C64 C 0.9520(6) 0.6594(4) 0.5581(3) 0.0379 1.0000 Uani . . . . . . C65 C 0.9565(6) 0.6096(4) 0.6342(3) 0.0414 1.0000 Uani . . . . . . C66 C 1.0120(6) 0.5479(4) 0.6470(3) 0.0387 1.0000 Uani . . . . . . C67 C 1.0907(7) 0.5487(4) 0.6806(3) 0.0443 1.0000 Uani . . . . . . C68 C 1.1388(6) 0.4924(4) 0.6956(3) 0.0443 1.0000 Uani . . . . . . C69 C 1.2223(6) 0.4940(5) 0.7350(3) 0.0751 1.0000 Uani D . . . . . C70 C 1.1872(12) 0.4828(10) 0.7779(5) 0.1934 1.0000 Uani D . . . . . C71 C 1.2913(9) 0.4414(8) 0.7318(5) 0.1795 1.0000 Uani D . . . . . C72 C 1.2726(10) 0.5567(7) 0.7396(7) 0.2721 1.0000 Uani D . . . . . C73 C 1.1082(6) 0.4366(4) 0.6759(3) 0.0443 1.0000 Uani . . . . . . C74 C 1.0299(6) 0.4326(4) 0.6412(3) 0.0435 1.0000 Uani . . . . . . C75 C 0.9795(6) 0.4895(4) 0.6276(3) 0.0393 1.0000 Uani . . . . . . C76 C 0.9964(6) 0.3690(4) 0.6203(4) 0.0523 1.0000 Uani . . . . . . C77 C 0.9388(7) 0.3308(4) 0.6459(4) 0.0539 1.0000 Uani . . . . . . C78 C 0.9785(7) 0.2901(5) 0.6800(5) 0.0714 1.0000 Uani . . . . . . C79 C 0.9295(9) 0.2540(6) 0.7045(5) 0.0858 1.0000 Uani . . . . . . C80 C 0.9757(10) 0.2083(7) 0.7395(6) 0.1572 1.0000 Uani D . . . . . C81 C 1.0797(13) 0.2114(11) 0.7497(9) 0.2648 1.0000 Uani D . . . . . C82 C 0.9476(18) 0.1398(9) 0.7271(12) 0.3650 1.0000 Uani D . . . . . C83 C 0.944(2) 0.2243(17) 0.7816(8) 0.4851 1.0000 Uani D . . . . . C84 C 0.8326(8) 0.2586(5) 0.6915(3) 0.0609 1.0000 Uani . . . . . . C85 C 0.7881(6) 0.2980(4) 0.6568(3) 0.0450 1.0000 Uani . . . . . . C86 C 0.8415(6) 0.3343(4) 0.6347(3) 0.0454 1.0000 Uani . . . . . . C87 C 0.6851(7) 0.2965(4) 0.6428(3) 0.0512 1.0000 Uani . . . . . . C88 C 0.6552(6) 0.2597(4) 0.6000(3) 0.0458 1.0000 Uani . . . . . . C89 C 0.6568(7) 0.1927(4) 0.6004(4) 0.0589 1.0000 Uani . . . . . . C90 C 0.6336(7) 0.1565(4) 0.5625(4) 0.0631 1.0000 Uani . . . . . . C91 C 0.6397(9) 0.0836(4) 0.5650(5) 0.0985 1.0000 Uani D . . . . . C92 C 0.7346(15) 0.0616(7) 0.5902(8) 0.2831 1.0000 Uani D . . . . . C93 C 0.6206(17) 0.0525(7) 0.5190(6) 0.2308 1.0000 Uani D . . . . . C94 C 0.5683(19) 0.0584(9) 0.5898(10) 0.3426 1.0000 Uani D . . . . . C95 C 0.6105(7) 0.1889(4) 0.5212(4) 0.0569 1.0000 Uani . . . . . . C96 C 0.6053(6) 0.2562(4) 0.5195(3) 0.0437 1.0000 Uani . . . . . . C97 C 0.6299(6) 0.2912(4) 0.5593(3) 0.0394 1.0000 Uani . . . . . . C98 C 0.5810(6) 0.2877(4) 0.4745(3) 0.0435 1.0000 Uani . . . . . . N101 N 0.7999(5) 0.4582(4) 0.4542(3) 0.0541 1.0000 Uani D . . . . . C102 C 0.7642(7) 0.4223(5) 0.4909(4) 0.0669 1.0000 Uani . . . . . . C103 C 0.8052(10) 0.3538(7) 0.4996(4) 0.0921 1.0000 Uani . . . . . . C104 C 0.7825(10) 0.4200(6) 0.4118(4) 0.0883 1.0000 Uani . . . . . . C105 C 0.6860(12) 0.4054(6) 0.3923(5) 0.1094 1.0000 Uani . . . . . . C106 C 0.7517(8) 0.5227(5) 0.4491(4) 0.0676 1.0000 Uani . . . . . . C107 C 0.7732(8) 0.5642(5) 0.4098(5) 0.0754 1.0000 Uani . . . . . . H73 H 0.8396 0.6316 0.5120 0.0500 1.0000 Uiso . . . . . . H1061 H 0.7672 0.5478 0.4776 0.0935 1.0000 Uiso . . . . . . H1062 H 0.6812 0.5146 0.4430 0.0935 1.0000 Uiso . . . . . . H1021 H 0.7797 0.4475 0.5197 0.0912 1.0000 Uiso . . . . . . H1022 H 0.6938 0.4204 0.4819 0.0912 1.0000 Uiso . . . . . . H1041 H 0.8090 0.4459 0.3884 0.1191 1.0000 Uiso . . . . . . H1042 H 0.8204 0.3791 0.4164 0.1191 1.0000 Uiso . . . . . . H261 H 0.1616 0.4477 0.2165 0.2143 1.0000 Uiso . . . . . . H262 H 0.1876 0.4144 0.2655 0.2143 1.0000 Uiso . . . . . . H263 H 0.2687 0.4314 0.2393 0.2143 1.0000 Uiso . . . . . . H271 H 0.1050 0.5022 0.2957 0.3600 1.0000 Uiso . . . . . . H272 H 0.1291 0.5766 0.2866 0.3600 1.0000 Uiso . . . . . . H273 H 0.0785 0.5313 0.2454 0.3600 1.0000 Uiso . . . . . . H281 H 0.1977 0.5582 0.2063 0.3592 1.0000 Uiso . . . . . . H282 H 0.2532 0.6015 0.2475 0.3592 1.0000 Uiso . . . . . . H283 H 0.3062 0.5438 0.2275 0.3592 1.0000 Uiso . . . . . . H312 H 0.3947 0.5598 0.2910 0.0520 1.0000 Uiso . . . . . . H314 H 0.2083 0.4530 0.3422 0.0498 1.0000 Uiso . . . . . . H211 H 0.3331 0.4616 0.4555 0.0399 1.0000 Uiso . . . . . . H212 H 0.2399 0.4343 0.4227 0.0399 1.0000 Uiso . . . . . . H112 H 0.2312 0.3254 0.3955 0.0506 1.0000 Uiso . . . . . . H114 H 0.4513 0.2038 0.4375 0.0542 1.0000 Uiso . . . . . . H181 H 0.2734 0.1001 0.3977 0.3177 1.0000 Uiso . . . . . . H182 H 0.3302 0.1324 0.4437 0.3177 1.0000 Uiso . . . . . . H183 H 0.3739 0.1327 0.3996 0.3177 1.0000 Uiso . . . . . . H171 H 0.1400 0.1619 0.3969 0.3194 1.0000 Uiso . . . . . . H172 H 0.1869 0.1980 0.4432 0.3194 1.0000 Uiso . . . . . . H173 H 0.1426 0.2399 0.3991 0.3194 1.0000 Uiso . . . . . . H161 H 0.2111 0.1673 0.3332 0.3471 1.0000 Uiso . . . . . . H162 H 0.2197 0.2451 0.3364 0.3471 1.0000 Uiso . . . . . . H163 H 0.3110 0.2016 0.3367 0.3471 1.0000 Uiso . . . . . . H981 H 0.6129 0.3295 0.4750 0.0519 1.0000 Uiso . . . . . . H982 H 0.6037 0.2588 0.4520 0.0519 1.0000 Uiso . . . . . . H972 H 0.5965 0.1635 0.4919 0.0628 1.0000 Uiso . . . . . . H974 H 0.6787 0.1698 0.6298 0.0569 1.0000 Uiso . . . . . . H941 H 0.5747 0.0095 0.5927 0.3700 1.0000 Uiso . . . . . . H942 H 0.5850 0.0754 0.6217 0.3700 1.0000 Uiso . . . . . . H943 H 0.5074 0.0703 0.5755 0.3700 1.0000 Uiso . . . . . . H931 H 0.6266 0.0026 0.5232 0.2459 1.0000 Uiso . . . . . . H932 H 0.6661 0.0655 0.5020 0.2459 1.0000 Uiso . . . . . . H933 H 0.5571 0.0610 0.5030 0.2459 1.0000 Uiso . . . . . . H921 H 0.7409 0.0140 0.5915 0.2490 1.0000 Uiso . . . . . . H922 H 0.7498 0.0792 0.6213 0.2490 1.0000 Uiso . . . . . . H923 H 0.7846 0.0787 0.5746 0.2490 1.0000 Uiso . . . . . . H871 H 0.6586 0.2768 0.6674 0.0587 1.0000 Uiso . . . . . . H872 H 0.6609 0.3422 0.6388 0.0587 1.0000 Uiso . . . . . . H831 H 0.9604 0.1813 0.8035 0.5060 1.0000 Uiso . . . . . . H832 H 0.9496 0.2579 0.7931 0.5060 1.0000 Uiso . . . . . . H833 H 0.8649 0.2093 0.7731 0.5060 1.0000 Uiso . . . . . . H821 H 0.9806 0.1053 0.7466 0.3540 1.0000 Uiso . . . . . . H822 H 0.9764 0.1282 0.6956 0.3540 1.0000 Uiso . . . . . . H823 H 0.8832 0.1287 0.7153 0.3540 1.0000 Uiso . . . . . . H811 H 1.1033 0.1793 0.7744 0.2421 1.0000 Uiso . . . . . . H812 H 1.0921 0.2561 0.7650 0.2421 1.0000 Uiso . . . . . . H813 H 1.1035 0.2075 0.7251 0.2421 1.0000 Uiso . . . . . . H862 H 0.7935 0.2317 0.7083 0.0720 1.0000 Uiso . . . . . . H864 H 1.0495 0.2887 0.6895 0.0860 1.0000 Uiso . . . . . . H761 H 1.0529 0.3424 0.6184 0.0629 1.0000 Uiso . . . . . . H762 H 0.9605 0.3769 0.5897 0.0629 1.0000 Uiso . . . . . . H752 H 1.1438 0.3954 0.6860 0.0543 1.0000 Uiso . . . . . . H754 H 1.1157 0.5921 0.6932 0.0571 1.0000 Uiso . . . . . . H701 H 1.2389 0.4810 0.8041 0.2532 1.0000 Uiso . . . . . . H702 H 1.1407 0.5140 0.7810 0.2532 1.0000 Uiso . . . . . . H703 H 1.1564 0.4375 0.7750 0.2532 1.0000 Uiso . . . . . . H711 H 1.3464 0.4449 0.7578 0.1984 1.0000 Uiso . . . . . . H712 H 1.3158 0.4488 0.7038 0.1984 1.0000 Uiso . . . . . . H713 H 1.2637 0.3992 0.7310 0.1984 1.0000 Uiso . . . . . . H721 H 1.3265 0.5554 0.7679 0.2226 1.0000 Uiso . . . . . . H722 H 1.2301 0.5923 0.7472 0.2226 1.0000 Uiso . . . . . . H723 H 1.2964 0.5686 0.7146 0.2226 1.0000 Uiso . . . . . . H651 H 0.9541 0.6337 0.6625 0.0518 1.0000 Uiso . . . . . . H652 H 0.8916 0.5975 0.6194 0.0518 1.0000 Uiso . . . . . . H642 H 1.0943 0.6962 0.6533 0.0520 1.0000 Uiso . . . . . . H644 H 1.0742 0.7777 0.5304 0.0591 1.0000 Uiso . . . . . . H591 H 1.1557 0.8888 0.6379 0.2625 1.0000 Uiso . . . . . . H592 H 1.0754 0.8416 0.6481 0.2625 1.0000 Uiso . . . . . . H593 H 1.0681 0.8699 0.5981 0.2625 1.0000 Uiso . . . . . . H611 H 1.2751 0.8078 0.6679 0.2261 1.0000 Uiso . . . . . . H612 H 1.1931 0.7634 0.6795 0.2261 1.0000 Uiso . . . . . . H613 H 1.2624 0.7340 0.6502 0.2261 1.0000 Uiso . . . . . . H601 H 1.2681 0.8514 0.5959 0.2438 1.0000 Uiso . . . . . . H602 H 1.2576 0.7808 0.5728 0.2438 1.0000 Uiso . . . . . . H603 H 1.1824 0.8367 0.5542 0.2438 1.0000 Uiso . . . . . . H541 H 0.9948 0.7151 0.4655 0.0648 1.0000 Uiso . . . . . . H542 H 0.9179 0.6619 0.4711 0.0648 1.0000 Uiso . . . . . . H532 H 0.9576 0.8277 0.4585 0.0903 1.0000 Uiso . . . . . . H534 H 0.6879 0.8835 0.4302 0.0889 1.0000 Uiso . . . . . . H501 H 0.8731 1.0196 0.4695 0.4422 1.0000 Uiso . . . . . . H502 H 0.9038 0.9569 0.5008 0.4422 1.0000 Uiso . . . . . . H503 H 0.7950 0.9746 0.4841 0.4422 1.0000 Uiso . . . . . . H491 H 0.9609 0.9809 0.4168 0.5602 1.0000 Uiso . . . . . . H492 H 0.9922 0.9174 0.4472 0.5602 1.0000 Uiso . . . . . . H493 H 0.9430 0.9098 0.3948 0.5602 1.0000 Uiso . . . . . . H481 H 0.8018 1.0087 0.3924 0.3236 1.0000 Uiso . . . . . . H482 H 0.7206 0.9639 0.4042 0.3236 1.0000 Uiso . . . . . . H483 H 0.7801 0.9387 0.3689 0.3236 1.0000 Uiso . . . . . . H431 H 0.5709 0.8136 0.4426 0.0585 1.0000 Uiso . . . . . . H432 H 0.5943 0.7464 0.4698 0.0585 1.0000 Uiso . . . . . . H422 H 0.5609 0.8169 0.3613 0.0660 1.0000 Uiso . . . . . . H424 H 0.5163 0.6442 0.2913 0.0690 1.0000 Uiso . . . . . . H371 H 0.6043 0.7976 0.2311 0.3582 1.0000 Uiso . . . . . . H372 H 0.6664 0.7907 0.2815 0.3582 1.0000 Uiso . . . . . . H373 H 0.6279 0.7268 0.2531 0.3582 1.0000 Uiso . . . . . . H381 H 0.4974 0.8682 0.2548 0.3159 1.0000 Uiso . . . . . . H382 H 0.5546 0.8652 0.3063 0.3159 1.0000 Uiso . . . . . . H383 H 0.4449 0.8482 0.2941 0.3159 1.0000 Uiso . . . . . . H391 H 0.4416 0.7710 0.2150 0.4898 1.0000 Uiso . . . . . . H392 H 0.3908 0.7483 0.2543 0.4898 1.0000 Uiso . . . . . . H393 H 0.4636 0.7006 0.2378 0.4898 1.0000 Uiso . . . . . . H321 H 0.5800 0.5458 0.3877 0.0496 1.0000 Uiso . . . . . . H322 H 0.5620 0.5482 0.3336 0.0496 1.0000 Uiso . . . . . . H1031 H 0.7797 0.3303 0.5225 0.0998 1.0000 Uiso . . . . . . H1032 H 0.8735 0.3547 0.5084 0.0998 1.0000 Uiso . . . . . . H1033 H 0.7877 0.3273 0.4706 0.0998 1.0000 Uiso . . . . . . H1051 H 0.6767 0.3794 0.3636 0.1156 1.0000 Uiso . . . . . . H1052 H 0.6460 0.4453 0.3848 0.1156 1.0000 Uiso . . . . . . H1053 H 0.6554 0.3788 0.4133 0.1156 1.0000 Uiso . . . . . . H1071 H 0.7366 0.6058 0.4075 0.0891 1.0000 Uiso . . . . . . H1072 H 0.8393 0.5744 0.4154 0.0891 1.0000 Uiso . . . . . . H1073 H 0.7534 0.5409 0.3808 0.0891 1.0000 Uiso . . . . . . H36 H 0.7269 0.3597 0.5881 0.0500 1.0000 Uiso . . . . . . H47 H 0.4756 0.4593 0.4584 0.0500 1.0000 Uiso . . . . . . H52 H 0.6865 0.6571 0.4589 0.0500 1.0000 Uiso . . . . . . H110 H 0.8828(19) 0.469(4) 0.468(3) 0.0500 1.0000 Uiso D . . . . . H64 H 0.8731 0.4444 0.6001 0.0500 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 Co1 0.0316(7) 0.0307(7) 0.0326(6) 0.0071(5) 0.0046(5) -0.0008(5) O1 0.028(3) 0.033(4) 0.053(4) -0.002(3) -0.006(3) 0.000(2) O2 0.044(4) 0.027(3) 0.034(3) 0.006(2) 0.001(3) -0.003(3) O3 0.039(4) 0.032(3) 0.034(3) 0.010(2) -0.003(3) -0.010(3) O4 0.047(4) 0.040(3) 0.036(3) 0.015(3) -0.001(3) -0.007(3) O5 0.047(4) 0.037(4) 0.056(4) 0.013(3) -0.003(3) -0.006(3) O6 0.048(4) 0.052(4) 0.049(4) -0.002(3) 0.001(3) -0.018(3) O7 0.039(4) 0.047(4) 0.054(4) 0.004(3) -0.014(3) -0.003(3) O8 0.039(4) 0.043(4) 0.059(4) 0.007(3) -0.007(3) -0.004(3) C11 0.041(6) 0.020(5) 0.034(5) 0.006(3) -0.001(4) -0.004(4) C12 0.047(6) 0.036(5) 0.032(4) 0.006(4) -0.002(4) 0.005(5) C13 0.051(7) 0.035(5) 0.040(5) -0.004(4) -0.008(5) 0.013(5) C14 0.057(7) 0.030(5) 0.034(5) -0.005(4) 0.003(5) 0.009(4) C15 0.060(7) 0.029(5) 0.071(7) -0.024(5) 0.006(6) -0.002(5) C16 0.56(6) 0.31(3) 0.111(16) -0.12(2) 0.09(3) -0.34(4) C17 0.133(17) 0.173(19) 0.56(6) -0.23(3) 0.13(3) -0.115(16) C18 0.23(3) 0.055(11) 0.72(7) -0.04(2) -0.34(4) -0.020(13) C19 0.032(5) 0.046(6) 0.038(5) -0.001(4) -0.002(4) -0.004(4) C20 0.028(5) 0.034(5) 0.030(4) 0.007(4) 0.001(4) -0.004(4) C21 0.030(5) 0.034(5) 0.037(5) -0.002(4) 0.007(4) 0.002(4) C22 0.041(6) 0.028(5) 0.032(5) 0.006(4) 0.005(4) 0.002(4) C23 0.052(6) 0.032(5) 0.040(5) -0.001(4) 0.013(5) -0.010(4) C24 0.036(6) 0.045(5) 0.032(5) 0.000(4) -0.012(4) 0.006(4) C25 0.050(6) 0.078(7) 0.026(5) 0.015(5) -0.005(5) -0.016(5) C26 0.27(3) 0.20(2) 0.107(15) -0.079(14) -0.065(18) 0.068(19) C27 0.3000 0.3000 0.3000 0.0000 0.0653 0.0000 C28 0.24(3) 0.58(6) 0.22(3) 0.27(4) -0.20(3) -0.28(4) C29 0.035(6) 0.051(6) 0.034(5) 0.010(4) 0.008(4) -0.006(4) C30 0.028(5) 0.038(5) 0.036(5) 0.015(4) 0.004(4) -0.001(4) C31 0.034(5) 0.024(5) 0.033(5) 0.004(4) -0.007(4) -0.007(4) C32 0.041(6) 0.054(6) 0.032(5) 0.015(4) 0.005(4) -0.006(4) C33 0.028(5) 0.049(6) 0.049(6) 0.018(5) 0.009(4) -0.012(4) C34 0.049(6) 0.070(8) 0.037(5) 0.027(5) 0.012(5) -0.012(5) C35 0.043(7) 0.079(8) 0.047(7) 0.029(6) -0.006(5) -0.005(5) C36 0.113(11) 0.098(10) 0.043(7) 0.036(6) 0.005(7) -0.023(8) C37 0.55(7) 0.46(5) 0.23(3) 0.31(4) 0.25(4) 0.24(5) C38 0.55(6) 0.23(3) 0.117(17) 0.136(18) 0.13(3) 0.23(3) C39 0.85(10) 0.55(6) 0.21(3) 0.33(4) -0.37(5) -0.56(7) C40 0.043(6) 0.059(6) 0.059(7) 0.035(5) 0.011(5) 0.003(5) C41 0.028(5) 0.048(6) 0.058(6) 0.013(5) -0.004(5) -0.003(4) C42 0.027(5) 0.046(6) 0.026(5) 0.013(4) 0.004(4) -0.008(4) C43 0.061(7) 0.050(6) 0.047(6) 0.012(5) -0.001(5) 0.004(5) C44 0.050(6) 0.052(6) 0.040(5) -0.004(4) 0.004(5) -0.014(5) C45 0.096(10) 0.033(6) 0.069(7) 0.013(5) -0.018(7) -0.026(6) C46 0.114(12) 0.046(7) 0.074(8) 0.026(6) -0.003(8) -0.031(7) C47 0.118(13) 0.099(12) 0.152(16) 0.069(11) -0.031(12) -0.063(10) C48 0.35(4) 0.21(2) 0.38(4) 0.24(3) -0.18(4) -0.20(3) C49 0.52(7) 0.16(3) 0.94(13) 0.24(5) 0.54(9) 0.03(3) C50 0.59(7) 0.111(18) 0.31(4) -0.02(2) -0.05(5) -0.20(3) C51 0.067(8) 0.075(8) 0.053(6) 0.014(6) -0.003(6) -0.046(6) C52 0.043(7) 0.056(7) 0.040(5) 0.008(4) 0.001(5) -0.019(5) C53 0.053(7) 0.037(6) 0.032(5) 0.000(4) 0.001(5) -0.002(5) C54 0.052(6) 0.068(7) 0.039(5) -0.007(5) 0.017(5) -0.019(5) C55 0.035(5) 0.050(6) 0.042(5) 0.006(4) 0.010(4) -0.003(4) C56 0.039(6) 0.050(6) 0.052(6) 0.005(4) 0.009(5) -0.011(5) C57 0.042(6) 0.039(5) 0.051(6) -0.007(5) 0.005(5) -0.009(4) C58 0.067(8) 0.058(7) 0.076(8) -0.017(6) -0.005(7) -0.021(6) C59 0.146(16) 0.096(13) 0.32(3) -0.110(17) 0.01(2) -0.041(12) C60 0.157(17) 0.28(2) 0.136(16) -0.095(17) 0.065(14) -0.167(18) C61 0.21(2) 0.146(16) 0.30(3) 0.099(17) -0.20(2) -0.132(16) C62 0.038(6) 0.045(6) 0.045(5) -0.005(4) -0.002(5) -0.007(4) C63 0.042(6) 0.040(5) 0.040(5) -0.003(4) 0.009(4) 0.000(4) C64 0.031(5) 0.037(5) 0.046(5) -0.013(4) 0.008(4) -0.002(4) C65 0.036(5) 0.048(6) 0.040(5) -0.001(4) 0.008(4) 0.002(4) C66 0.033(5) 0.047(6) 0.038(5) 0.001(4) 0.012(4) -0.005(4) C67 0.052(6) 0.040(6) 0.038(5) -0.001(4) 0.004(5) -0.007(4) C68 0.036(6) 0.056(6) 0.037(5) 0.000(4) 0.001(5) -0.005(5) C69 0.053(8) 0.083(8) 0.070(8) 0.001(6) -0.029(7) 0.011(6) C70 0.131(17) 0.39(3) 0.043(9) -0.005(13) -0.008(10) 0.059(18) C71 0.069(11) 0.28(2) 0.143(18) -0.090(16) -0.068(12) 0.079(13) C72 0.18(2) 0.172(18) 0.34(4) 0.12(2) -0.22(2) -0.123(16) C73 0.030(5) 0.045(6) 0.056(6) 0.004(5) 0.006(5) 0.008(4) C74 0.033(5) 0.048(6) 0.055(6) -0.003(4) 0.020(5) 0.008(4) C75 0.028(5) 0.050(6) 0.035(5) 0.002(4) -0.002(4) -0.003(4) C76 0.041(6) 0.040(6) 0.072(7) -0.024(5) 0.003(5) -0.002(4) C77 0.039(6) 0.044(6) 0.071(7) -0.007(5) -0.006(6) 0.013(5) C78 0.041(6) 0.057(7) 0.101(9) 0.010(7) -0.019(7) 0.008(5) C79 0.061(9) 0.073(8) 0.106(10) 0.024(7) -0.020(8) -0.002(7) C80 0.094(13) 0.137(15) 0.20(2) 0.090(15) -0.051(15) -0.006(11) C81 0.17(2) 0.30(3) 0.26(3) 0.18(3) -0.09(2) 0.04(2) C82 0.27(3) 0.14(2) 0.56(7) 0.23(3) -0.16(4) -0.06(2) C83 0.60(8) 0.75(10) 0.12(2) 0.19(4) 0.10(3) 0.57(8) C84 0.059(8) 0.061(7) 0.053(6) 0.020(5) -0.009(6) -0.002(5) C85 0.031(6) 0.045(6) 0.053(6) 0.005(5) -0.003(5) -0.011(4) C86 0.044(6) 0.033(5) 0.054(6) -0.003(4) -0.002(5) 0.010(4) C87 0.043(6) 0.058(6) 0.047(5) 0.005(5) -0.002(5) 0.000(5) C88 0.017(5) 0.045(6) 0.065(7) 0.013(5) -0.011(5) 0.002(4) C89 0.059(7) 0.034(6) 0.068(7) 0.016(5) -0.021(6) 0.002(5) C90 0.052(7) 0.037(6) 0.089(9) 0.002(6) -0.008(6) -0.005(5) C91 0.131(12) 0.024(7) 0.119(12) 0.016(7) -0.020(10) -0.006(7) C92 0.25(3) 0.060(11) 0.44(5) -0.001(17) -0.13(3) 0.079(15) C93 0.37(4) 0.042(10) 0.22(3) -0.023(12) -0.06(3) 0.031(14) C94 0.46(6) 0.059(13) 0.59(7) 0.04(2) 0.29(6) -0.04(2) C95 0.065(7) 0.021(6) 0.071(7) 0.001(5) -0.015(6) 0.003(4) C96 0.037(6) 0.043(6) 0.048(6) 0.014(4) -0.001(5) 0.005(4) C97 0.026(5) 0.031(6) 0.058(6) 0.001(4) 0.001(5) 0.005(4) C98 0.043(6) 0.036(5) 0.051(5) 0.001(4) 0.008(5) 0.004(4) N101 0.026(4) 0.083(6) 0.055(5) -0.011(4) 0.012(4) 0.003(4) C102 0.060(7) 0.090(8) 0.057(7) 0.000(6) 0.029(6) 0.004(6) C103 0.089(10) 0.119(11) 0.064(8) 0.011(7) 0.010(7) 0.031(8) C104 0.104(11) 0.094(9) 0.074(8) -0.023(7) 0.035(8) 0.005(8) C105 0.149(15) 0.077(9) 0.080(9) -0.004(7) -0.024(10) -0.019(9) C106 0.073(8) 0.069(7) 0.062(7) -0.023(6) 0.016(6) 0.013(6) C107 0.056(7) 0.081(8) 0.095(9) -0.004(7) 0.029(7) -0.001(6) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.1245(4) 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 Co1 . O3 2_666 2.000(5) yes Co1 . O4 2_666 1.929(6) yes Co1 . O1 . 1.927(6) yes Co1 . O2 . 1.995(6) yes O1 . C97 . 1.365(9) yes O2 . C11 . 1.413(9) yes O2 . H47 . 1.140 no O3 . C31 . 1.381(9) yes O4 . C42 . 1.353(10) yes O5 . C53 . 1.384(10) yes O5 . H52 . 1.170 no O6 . C64 . 1.367(10) yes O6 . H73 . 1.036 no O7 . C75 . 1.358(10) yes O7 . H64 . 1.028 no O8 . C86 . 1.381(11) yes O8 . H36 . 1.187 no C11 . C12 . 1.399(11) yes C11 . C20 . 1.382(11) yes C12 . C13 . 1.389(12) yes C12 . C98 . 1.521(13) yes C13 . C14 . 1.395(13) yes C13 . H114 . 1.016 no C14 . C15 . 1.527(11) yes C14 . C19 . 1.381(12) yes C15 . C16 . 1.492(16) yes C15 . C17 . 1.489(16) yes C15 . C18 . 1.469(14) yes C16 . H161 . 1.011 no C16 . H162 . 0.949 no C16 . H163 . 1.058 no C17 . H171 . 1.033 no C17 . H172 . 0.976 no C17 . H173 . 1.033 no C18 . H181 . 1.010 no C18 . H182 . 1.079 no C18 . H183 . 0.985 no C19 . C20 . 1.416(11) yes C19 . H112 . 1.001 no C20 . C21 . 1.528(11) yes C21 . C22 . 1.501(12) yes C21 . H211 . 1.023 no C21 . H212 . 0.992 no C22 . C23 . 1.435(12) yes C22 . C31 . 1.409(12) yes C23 . C24 . 1.376(13) yes C23 . H314 . 1.012 no C24 . C25 . 1.511(11) yes C24 . C29 . 1.404(12) yes C25 . C26 . 1.496(14) yes C25 . C27 . 1.542(18) yes C25 . C28 . 1.472(15) yes C26 . H261 . 1.045 no C26 . H262 . 1.052 no C26 . H263 . 0.939 no C27 . H271 . 0.965 no C27 . H272 . 1.046 no C27 . H273 . 1.016 no C28 . H281 . 1.013 no C28 . H282 . 0.982 no C28 . H283 . 1.031 no C29 . C30 . 1.383(11) yes C29 . H312 . 1.017 no C30 . C31 . 1.375(12) yes C30 . C32 . 1.546(12) yes C32 . C33 . 1.493(12) yes C32 . H321 . 1.019 no C32 . H322 . 1.025 no C33 . C34 . 1.433(13) yes C33 . C42 . 1.404(13) yes C34 . C35 . 1.386(13) yes C34 . H424 . 1.040 no C35 . C36 . 1.522(13) yes C35 . C40 . 1.405(16) yes C36 . C37 . 1.534(18) yes C36 . C38 . 1.494(16) yes C36 . C39 . 1.482(16) yes C37 . H371 . 1.053 no C37 . H372 . 1.002 no C37 . H373 . 0.949 no C38 . H381 . 0.987 no C38 . H382 . 1.080 no C38 . H383 . 1.022 no C39 . H391 . 1.031 no C39 . H392 . 1.032 no C39 . H393 . 0.938 no C40 . C41 . 1.385(14) yes C40 . H422 . 1.009 no C41 . C42 . 1.408(12) yes C41 . C43 . 1.509(14) yes C43 . C44 . 1.503(14) yes C43 . H431 . 1.028 no C43 . H432 . 1.005 no C44 . C45 . 1.409(13) yes C44 . C53 . 1.420(13) yes C45 . C46 . 1.361(17) yes C45 . H534 . 1.021 no C46 . C47 . 1.530(14) yes C46 . C51 . 1.399(17) yes C47 . C48 . 1.483(16) yes C47 . C49 . 1.513(18) yes C47 . C50 . 1.508(18) yes C48 . H481 . 1.000 no C48 . H482 . 0.976 no C48 . H483 . 1.050 no C49 . H491 . 1.066 no C49 . H492 . 1.134 no C49 . H493 . 0.784 no C50 . H501 . 0.992 no C50 . H502 . 0.930 no C50 . H503 . 1.237 no C51 . C52 . 1.391(13) yes C51 . H532 . 1.004 no C52 . C53 . 1.386(13) yes C52 . C54 . 1.492(14) yes C54 . C55 . 1.513(13) yes C54 . H541 . 1.028 no C54 . H542 . 1.016 no C55 . C56 . 1.384(12) yes C55 . C64 . 1.392(12) yes C56 . C57 . 1.374(13) yes C56 . H644 . 1.012 no C57 . C58 . 1.523(11) yes C57 . C62 . 1.391(13) yes C58 . C59 . 1.524(15) yes C58 . C60 . 1.520(15) yes C58 . C61 . 1.512(14) yes C59 . H591 . 0.984 no C59 . H592 . 0.977 no C59 . H593 . 1.038 no C60 . H601 . 1.011 no C60 . H602 . 1.031 no C60 . H603 . 1.003 no C61 . H611 . 1.015 no C61 . H612 . 1.008 no C61 . H613 . 0.988 no C62 . C63 . 1.397(12) yes C62 . H642 . 1.014 no C63 . C64 . 1.417(12) yes C63 . C65 . 1.516(13) yes C65 . C66 . 1.536(12) yes C65 . H651 . 1.015 no C65 . H652 . 1.007 no C66 . C67 . 1.386(12) yes C66 . C75 . 1.401(12) yes C67 . C68 . 1.402(12) yes C67 . H754 . 1.024 no C68 . C69 . 1.539(11) yes C68 . C73 . 1.349(12) yes C69 . C70 . 1.543(15) yes C69 . C71 . 1.522(14) yes C69 . C72 . 1.502(13) yes C70 . H701 . 0.990 no C70 . H702 . 0.971 no C70 . H703 . 1.047 no C71 . H711 . 1.018 no C71 . H712 . 1.022 no C71 . H713 . 0.970 no C72 . H721 . 1.050 no C72 . H722 . 1.036 no C72 . H723 . 0.950 no C73 . C74 . 1.404(13) yes C73 . H752 . 1.023 no C74 . C75 . 1.419(12) yes C74 . C76 . 1.513(12) yes C76 . C77 . 1.514(15) yes C76 . H761 . 1.021 no C76 . H762 . 0.993 no C77 . C78 . 1.383(15) yes C77 . C86 . 1.416(13) yes C78 . C79 . 1.383(18) yes C78 . H864 . 1.034 no C79 . C80 . 1.494(15) yes C79 . C84 . 1.414(16) yes C80 . C81 . 1.513(17) yes C80 . C82 . 1.518(17) yes C80 . C83 . 1.511(18) yes C81 . H811 . 1.019 no C81 . H812 . 1.044 no C81 . H813 . 0.910 no C82 . H821 . 0.998 no C82 . H822 . 1.170 no C82 . H823 . 0.976 no C83 . H831 . 1.119 no C83 . H832 . 0.783 no C83 . H833 . 1.195 no C84 . C85 . 1.399(13) yes C84 . H862 . 1.028 no C85 . C86 . 1.382(14) yes C85 . C87 . 1.500(13) yes C87 . C88 . 1.510(14) yes C87 . H871 . 1.016 no C87 . H872 . 1.020 no C88 . C89 . 1.402(12) yes C88 . C97 . 1.397(13) yes C89 . C90 . 1.370(16) yes C89 . H974 . 1.016 no C90 . C91 . 1.527(12) yes C90 . C95 . 1.418(16) yes C91 . C92 . 1.529(15) yes C91 . C93 . 1.530(16) yes C91 . C94 . 1.531(18) yes C92 . H921 . 0.999 no C92 . H922 . 1.005 no C92 . H923 . 1.034 no C93 . H931 . 1.052 no C93 . H932 . 0.982 no C93 . H933 . 0.983 no C94 . H941 . 1.028 no C94 . H942 . 1.027 no C94 . H943 . 0.951 no C95 . C96 . 1.410(12) yes C95 . H972 . 1.031 no C96 . C97 . 1.407(13) yes C96 . C98 . 1.508(13) yes C98 . H981 . 0.992 no C98 . H982 . 1.032 no N101 . C102 . 1.545(14) yes N101 . C104 . 1.508(15) yes N101 . C106 . 1.519(13) yes N101 . H110 . 1.23(2) no C102 . C103 . 1.558(16) yes C102 . H1021 . 1.015 no C102 . H1022 . 1.025 no C103 . H1031 . 1.002 no C103 . H1032 . 0.993 no C103 . H1033 . 1.035 no C104 . C105 . 1.463(19) yes C104 . H1041 . 1.047 no C104 . H1042 . 1.017 no C105 . H1051 . 1.025 no C105 . H1052 . 1.022 no C105 . H1053 . 1.031 no C106 . C107 . 1.580(18) yes C106 . H1061 . 1.006 no C106 . H1062 . 1.039 no C107 . H1071 . 1.021 no C107 . H1072 . 0.984 no C107 . H1073 . 1.002 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 O3 2_666 Co1 . O4 2_666 106.2(2) yes O3 2_666 Co1 . O1 . 111.0(2) yes O4 2_666 Co1 . O1 . 116.0(2) yes O3 2_666 Co1 . O2 . 106.3(2) yes O4 2_666 Co1 . O2 . 110.6(2) yes O1 . Co1 . O2 . 106.4(3) yes Co1 . O1 . C97 . 118.2(5) yes Co1 . O2 . C11 . 111.5(4) yes Co1 . O2 . H47 . 121.1 no C11 . O2 . H47 . 114.6 no Co1 2_666 O3 . C31 . 112.1(4) yes Co1 2_666 O4 . C42 . 116.0(5) yes C53 . O5 . H52 . 118.8 no C64 . O6 . H73 . 114.6 no C75 . O7 . H64 . 103.0 no C86 . O8 . H36 . 105.7 no O2 . C11 . C12 . 118.6(7) yes O2 . C11 . C20 . 119.5(7) yes C12 . C11 . C20 . 121.9(7) yes C11 . C12 . C13 . 117.4(8) yes C11 . C12 . C98 . 122.2(8) yes C13 . C12 . C98 . 120.4(7) yes C12 . C13 . C14 . 122.9(8) yes C12 . C13 . H114 . 118.4 no C14 . C13 . H114 . 118.6 no C13 . C14 . C15 . 122.7(7) yes C13 . C14 . C19 . 117.8(8) yes C15 . C14 . C19 . 119.6(8) yes C14 . C15 . C16 . 108.3(8) yes C14 . C15 . C17 . 112.7(8) yes C16 . C15 . C17 . 107.9(2) yes C14 . C15 . C18 . 112.0(8) yes C16 . C15 . C18 . 107.9(2) yes C17 . C15 . C18 . 107.9(2) yes C15 . C16 . H161 . 110.1 no C15 . C16 . H162 . 113.4 no H161 . C16 . H162 . 112.8 no C15 . C16 . H163 . 107.0 no H161 . C16 . H163 . 104.2 no H162 . C16 . H163 . 108.8 no C15 . C17 . H171 . 110.4 no C15 . C17 . H172 . 114.5 no H171 . C17 . H172 . 108.7 no C15 . C17 . H173 . 109.7 no H171 . C17 . H173 . 104.4 no H172 . C17 . H173 . 108.7 no C15 . C18 . H181 . 113.7 no C15 . C18 . H182 . 109.7 no H181 . C18 . H182 . 102.8 no C15 . C18 . H183 . 115.1 no H181 . C18 . H183 . 109.9 no H182 . C18 . H183 . 104.5 no C14 . C19 . C20 . 121.6(8) yes C14 . C19 . H112 . 120.1 no C20 . C19 . H112 . 118.2 no C19 . C20 . C11 . 118.3(7) yes C19 . C20 . C21 . 119.9(7) yes C11 . C20 . C21 . 121.7(7) yes C20 . C21 . C22 . 113.2(7) yes C20 . C21 . H211 . 107.3 no C22 . C21 . H211 . 108.6 no C20 . C21 . H212 . 109.0 no C22 . C21 . H212 . 110.4 no H211 . C21 . H212 . 108.3 no C21 . C22 . C23 . 120.3(7) yes C21 . C22 . C31 . 122.7(7) yes C23 . C22 . C31 . 117.0(7) yes C22 . C23 . C24 . 122.3(8) yes C22 . C23 . H314 . 119.5 no C24 . C23 . H314 . 118.3 no C23 . C24 . C25 . 121.4(8) yes C23 . C24 . C29 . 117.1(7) yes C25 . C24 . C29 . 121.4(8) yes C24 . C25 . C26 . 109.0(9) yes C24 . C25 . C27 . 109.5(12) yes C26 . C25 . C27 . 107.9(2) yes C24 . C25 . C28 . 114.4(8) yes C26 . C25 . C28 . 107.9(2) yes C27 . C25 . C28 . 107.9(2) yes C25 . C26 . H261 . 109.5 no C25 . C26 . H262 . 108.9 no H261 . C26 . H262 . 102.3 no C25 . C26 . H263 . 114.6 no H261 . C26 . H263 . 110.7 no H262 . C26 . H263 . 110.1 no C25 . C27 . H271 . 113.5 no C25 . C27 . H272 . 108.0 no H271 . C27 . H272 . 108.5 no C25 . C27 . H273 . 110.6 no H271 . C27 . H273 . 111.0 no H272 . C27 . H273 . 104.7 no C25 . C28 . H281 . 111.3 no C25 . C28 . H282 . 112.4 no H281 . C28 . H282 . 109.9 no C25 . C28 . H283 . 108.4 no H281 . C28 . H283 . 106.1 no H282 . C28 . H283 . 108.5 no C24 . C29 . C30 . 122.9(8) yes C24 . C29 . H312 . 119.5 no C30 . C29 . H312 . 117.6 no C29 . C30 . C31 . 118.9(7) yes C29 . C30 . C32 . 119.9(7) yes C31 . C30 . C32 . 121.2(7) yes C22 . C31 . O3 . 117.5(7) yes C22 . C31 . C30 . 121.6(7) yes O3 . C31 . C30 . 120.9(7) yes C30 . C32 . C33 . 116.4(7) yes C30 . C32 . H321 . 108.5 no C33 . C32 . H321 . 108.3 no C30 . C32 . H322 . 108.6 no C33 . C32 . H322 . 108.5 no H321 . C32 . H322 . 106.1 no C32 . C33 . C34 . 118.2(9) yes C32 . C33 . C42 . 122.1(7) yes C34 . C33 . C42 . 119.5(8) yes C33 . C34 . C35 . 120.5(9) yes C33 . C34 . H424 . 118.9 no C35 . C34 . H424 . 120.6 no C34 . C35 . C36 . 120.8(10) yes C34 . C35 . C40 . 119.2(8) yes C36 . C35 . C40 . 119.9(9) yes C35 . C36 . C37 . 109.9(10) yes C35 . C36 . C38 . 113.2(10) yes C37 . C36 . C38 . 107.9(2) yes C35 . C36 . C39 . 109.9(9) yes C37 . C36 . C39 . 107.9(2) yes C38 . C36 . C39 . 107.9(2) yes C36 . C37 . H371 . 106.9 no C36 . C37 . H372 . 110.5 no H371 . C37 . H372 . 105.3 no C36 . C37 . H373 . 110.9 no H371 . C37 . H373 . 109.2 no H372 . C37 . H373 . 113.7 no C36 . C38 . H381 . 116.4 no C36 . C38 . H382 . 111.0 no H381 . C38 . H382 . 104.3 no C36 . C38 . H383 . 113.1 no H381 . C38 . H383 . 108.7 no H382 . C38 . H383 . 101.9 no C36 . C39 . H391 . 108.4 no C36 . C39 . H392 . 107.5 no H391 . C39 . H392 . 104.7 no C36 . C39 . H393 . 112.0 no H391 . C39 . H393 . 112.0 no H392 . C39 . H393 . 111.9 no C35 . C40 . C41 . 121.0(9) yes C35 . C40 . H422 . 119.0 no C41 . C40 . H422 . 119.9 no C40 . C41 . C42 . 120.8(9) yes C40 . C41 . C43 . 119.8(8) yes C42 . C41 . C43 . 119.3(8) yes C41 . C42 . C33 . 119.0(7) yes C41 . C42 . O4 . 120.0(7) yes C33 . C42 . O4 . 121.0(7) yes C41 . C43 . C44 . 109.8(9) yes C41 . C43 . H431 . 108.6 no C44 . C43 . H431 . 109.2 no C41 . C43 . H432 . 110.4 no C44 . C43 . H432 . 111.8 no H431 . C43 . H432 . 106.9 no C43 . C44 . C45 . 120.1(9) yes C43 . C44 . C53 . 121.7(8) yes C45 . C44 . C53 . 118.1(9) yes C44 . C45 . C46 . 122.9(10) yes C44 . C45 . H534 . 119.6 no C46 . C45 . H534 . 117.6 no C45 . C46 . C47 . 121.7(12) yes C45 . C46 . C51 . 116.8(9) yes C47 . C46 . C51 . 121.5(13) yes C46 . C47 . C48 . 112.0(11) yes C46 . C47 . C49 . 111.3(14) yes C48 . C47 . C49 . 107.9(2) yes C46 . C47 . C50 . 109.6(12) yes C48 . C47 . C50 . 107.9(2) yes C49 . C47 . C50 . 107.9(2) yes C47 . C48 . H481 . 110.8 no C47 . C48 . H482 . 115.6 no H481 . C48 . H482 . 111.4 no C47 . C48 . H483 . 105.4 no H481 . C48 . H483 . 105.6 no H482 . C48 . H483 . 107.3 no C47 . C49 . H491 . 102.1 no C47 . C49 . H492 . 99.0 no H491 . C49 . H492 . 95.8 no C47 . C49 . H493 . 116.7 no H491 . C49 . H493 . 123.2 no H492 . C49 . H493 . 115.5 no C47 . C50 . H501 . 116.2 no C47 . C50 . H502 . 121.3 no H501 . C50 . H502 . 116.3 no C47 . C50 . H503 . 104.4 no H501 . C50 . H503 . 93.5 no H502 . C50 . H503 . 96.8 no C46 . C51 . C52 . 123.9(10) yes C46 . C51 . H532 . 117.7 no C52 . C51 . H532 . 118.4 no C51 . C52 . C53 . 117.8(9) yes C51 . C52 . C54 . 121.0(9) yes C53 . C52 . C54 . 121.1(8) yes C44 . C53 . C52 . 120.5(8) yes C44 . C53 . O5 . 120.4(8) yes C52 . C53 . O5 . 119.1(8) yes C52 . C54 . C55 . 113.6(8) yes C52 . C54 . H541 . 108.7 no C55 . C54 . H541 . 108.3 no C52 . C54 . H542 . 110.4 no C55 . C54 . H542 . 109.5 no H541 . C54 . H542 . 106.1 no C54 . C55 . C56 . 120.9(8) yes C54 . C55 . C64 . 120.6(8) yes C56 . C55 . C64 . 118.5(8) yes C55 . C56 . C57 . 123.7(8) yes C55 . C56 . H644 . 117.5 no C57 . C56 . H644 . 118.8 no C56 . C57 . C58 . 120.8(8) yes C56 . C57 . C62 . 116.5(7) yes C58 . C57 . C62 . 122.6(8) yes C57 . C58 . C59 . 108.1(8) yes C57 . C58 . C60 . 112.9(8) yes C59 . C58 . C60 . 107.9(2) yes C57 . C58 . C61 . 111.8(8) yes C59 . C58 . C61 . 108.0(2) yes C60 . C58 . C61 . 108.0(2) yes C58 . C59 . H591 . 110.2 no C58 . C59 . H592 . 110.2 no H591 . C59 . H592 . 112.8 no C58 . C59 . H593 . 107.4 no H591 . C59 . H593 . 107.7 no H592 . C59 . H593 . 108.3 no C58 . C60 . H601 . 111.6 no C58 . C60 . H602 . 110.9 no H601 . C60 . H602 . 106.3 no C58 . C60 . H603 . 112.6 no H601 . C60 . H603 . 108.4 no H602 . C60 . H603 . 106.8 no C58 . C61 . H611 . 109.3 no C58 . C61 . H612 . 109.3 no H611 . C61 . H612 . 107.6 no C58 . C61 . H613 . 111.5 no H611 . C61 . H613 . 109.2 no H612 . C61 . H613 . 109.8 no C57 . C62 . C63 . 123.5(8) yes C57 . C62 . H642 . 118.1 no C63 . C62 . H642 . 118.3 no C62 . C63 . C64 . 117.1(8) yes C62 . C63 . C65 . 121.4(8) yes C64 . C63 . C65 . 121.3(7) yes C63 . C64 . C55 . 120.7(7) yes C63 . C64 . O6 . 117.6(8) yes C55 . C64 . O6 . 121.7(8) yes C63 . C65 . C66 . 116.6(7) yes C63 . C65 . H651 . 107.4 no C66 . C65 . H651 . 108.1 no C63 . C65 . H652 . 108.3 no C66 . C65 . H652 . 108.4 no H651 . C65 . H652 . 107.7 no C65 . C66 . C67 . 120.2(7) yes C65 . C66 . C75 . 120.3(8) yes C67 . C66 . C75 . 119.3(8) yes C66 . C67 . C68 . 121.7(8) yes C66 . C67 . H754 . 118.2 no C68 . C67 . H754 . 120.0 no C67 . C68 . C69 . 120.7(8) yes C67 . C68 . C73 . 118.6(9) yes C69 . C68 . C73 . 120.7(8) yes C68 . C69 . C70 . 107.9(9) yes C68 . C69 . C71 . 112.0(8) yes C70 . C69 . C71 . 107.8(2) yes C68 . C69 . C72 . 113.1(8) yes C70 . C69 . C72 . 107.9(2) yes C71 . C69 . C72 . 107.9(2) yes C69 . C70 . H701 . 111.0 no C69 . C70 . H702 . 111.4 no H701 . C70 . H702 . 112.8 no C69 . C70 . H703 . 106.7 no H701 . C70 . H703 . 106.6 no H702 . C70 . H703 . 108.0 no C69 . C71 . H711 . 109.6 no C69 . C71 . H712 . 108.4 no H711 . C71 . H712 . 106.4 no C69 . C71 . H713 . 111.6 no H711 . C71 . H713 . 110.5 no H712 . C71 . H713 . 110.2 no C69 . C72 . H721 . 109.2 no C69 . C72 . H722 . 109.4 no H721 . C72 . H722 . 103.0 no C69 . C72 . H723 . 114.7 no H721 . C72 . H723 . 109.3 no H722 . C72 . H723 . 110.5 no C68 . C73 . C74 . 122.5(8) yes C68 . C73 . H752 . 119.2 no C74 . C73 . H752 . 118.3 no C73 . C74 . C75 . 118.4(8) yes C73 . C74 . C76 . 121.2(8) yes C75 . C74 . C76 . 120.3(8) yes C74 . C75 . C66 . 119.5(8) yes C74 . C75 . O7 . 120.9(8) yes C66 . C75 . O7 . 119.6(8) yes C74 . C76 . C77 . 114.5(9) yes C74 . C76 . H761 . 107.8 no C77 . C76 . H761 . 108.0 no C74 . C76 . H762 . 108.6 no C77 . C76 . H762 . 109.4 no H761 . C76 . H762 . 108.4 no C76 . C77 . C78 . 121.6(9) yes C76 . C77 . C86 . 120.8(9) yes C78 . C77 . C86 . 117.5(11) yes C77 . C78 . C79 . 124.3(10) yes C77 . C78 . H864 . 118.4 no C79 . C78 . H864 . 117.1 no C78 . C79 . C80 . 122.0(12) yes C78 . C79 . C84 . 115.8(10) yes C80 . C79 . C84 . 121.9(13) yes C79 . C80 . C81 . 114.3(12) yes C79 . C80 . C82 . 111.2(12) yes C81 . C80 . C82 . 107.9(2) yes C79 . C80 . C83 . 107.5(14) yes C81 . C80 . C83 . 107.9(2) yes C82 . C80 . C83 . 107.9(2) yes C80 . C81 . H811 . 107.3 no C80 . C81 . H812 . 101.8 no H811 . C81 . H812 . 104.7 no C80 . C81 . H813 . 112.9 no H811 . C81 . H813 . 115.6 no H812 . C81 . H813 . 113.3 no C80 . C82 . H821 . 117.1 no C80 . C82 . H822 . 106.0 no H821 . C82 . H822 . 97.4 no C80 . C82 . H823 . 120.9 no H821 . C82 . H823 . 111.6 no H822 . C82 . H823 . 98.7 no C80 . C83 . H831 . 105.9 no C80 . C83 . H832 . 124.7 no H831 . C83 . H832 . 117.3 no C80 . C83 . H833 . 103.2 no H831 . C83 . H833 . 89.7 no H832 . C83 . H833 . 109.5 no C79 . C84 . C85 . 122.8(11) yes C79 . C84 . H862 . 118.4 no C85 . C84 . H862 . 118.8 no C84 . C85 . C86 . 118.2(8) yes C84 . C85 . C87 . 119.5(9) yes C86 . C85 . C87 . 122.1(8) yes C77 . C86 . C85 . 121.3(8) yes C77 . C86 . O8 . 116.7(9) yes C85 . C86 . O8 . 121.9(8) yes C85 . C87 . C88 . 110.6(8) yes C85 . C87 . H871 . 109.5 no C88 . C87 . H871 . 111.0 no C85 . C87 . H872 . 109.1 no C88 . C87 . H872 . 109.9 no H871 . C87 . H872 . 106.7 no C87 . C88 . C89 . 120.0(8) yes C87 . C88 . C97 . 121.3(8) yes C89 . C88 . C97 . 118.6(9) yes C88 . C89 . C90 . 122.9(9) yes C88 . C89 . H974 . 118.7 no C90 . C89 . H974 . 118.4 no C89 . C90 . C91 . 120.4(10) yes C89 . C90 . C95 . 118.1(8) yes C91 . C90 . C95 . 121.4(10) yes C90 . C91 . C92 . 111.3(9) yes C90 . C91 . C93 . 112.4(10) yes C92 . C91 . C93 . 108.0(2) yes C90 . C91 . C94 . 109.2(11) yes C92 . C91 . C94 . 107.9(2) yes C93 . C91 . C94 . 107.9(2) yes C91 . C92 . H921 . 112.8 no C91 . C92 . H922 . 111.5 no H921 . C92 . H922 . 109.1 no C91 . C92 . H923 . 109.8 no H921 . C92 . H923 . 106.9 no H922 . C92 . H923 . 106.4 no C91 . C93 . H931 . 108.3 no C91 . C93 . H932 . 111.7 no H931 . C93 . H932 . 106.7 no C91 . C93 . H933 . 110.8 no H931 . C93 . H933 . 106.7 no H932 . C93 . H933 . 112.4 no C91 . C94 . H941 . 109.0 no C91 . C94 . H942 . 108.1 no H941 . C94 . H942 . 105.2 no C91 . C94 . H943 . 111.9 no H941 . C94 . H943 . 111.1 no H942 . C94 . H943 . 111.2 no C90 . C95 . C96 . 120.8(9) yes C90 . C95 . H972 . 120.4 no C96 . C95 . H972 . 118.8 no C95 . C96 . C97 . 118.8(8) yes C95 . C96 . C98 . 118.2(8) yes C97 . C96 . C98 . 122.8(8) yes C96 . C97 . C88 . 120.7(8) yes C96 . C97 . O1 . 120.0(8) yes C88 . C97 . O1 . 119.3(8) yes C12 . C98 . C96 . 117.0(8) yes C12 . C98 . H981 . 107.6 no C96 . C98 . H981 . 110.6 no C12 . C98 . H982 . 105.2 no C96 . C98 . H982 . 108.4 no H981 . C98 . H982 . 107.6 no C102 . N101 . C104 . 111.0(9) yes C102 . N101 . C106 . 106.1(8) yes C104 . N101 . C106 . 113.1(9) yes C102 . N101 . H110 . 109(4) no C104 . N101 . H110 . 111(4) no C106 . N101 . H110 . 107(4) no N101 . C102 . C103 . 112.8(9) yes N101 . C102 . H1021 . 110.0 no C103 . C102 . H1021 . 108.7 no N101 . C102 . H1022 . 108.4 no C103 . C102 . H1022 . 110.4 no H1021 . C102 . H1022 . 106.3 no C102 . C103 . H1031 . 112.1 no C102 . C103 . H1032 . 111.6 no H1031 . C103 . H1032 . 109.8 no C102 . C103 . H1033 . 109.2 no H1031 . C103 . H1033 . 106.6 no H1032 . C103 . H1033 . 107.2 no N101 . C104 . C105 . 115.7(11) yes N101 . C104 . H1041 . 107.8 no C105 . C104 . H1041 . 108.0 no N101 . C104 . H1042 . 109.8 no C105 . C104 . H1042 . 110.4 no H1041 . C104 . H1042 . 104.6 no C104 . C105 . H1051 . 113.7 no C104 . C105 . H1052 . 113.4 no H1051 . C105 . H1052 . 105.8 no C104 . C105 . H1053 . 112.6 no H1051 . C105 . H1053 . 105.2 no H1052 . C105 . H1053 . 105.4 no N101 . C106 . C107 . 113.4(9) yes N101 . C106 . H1061 . 111.0 no C107 . C106 . H1061 . 109.8 no N101 . C106 . H1062 . 108.0 no C107 . C106 . H1062 . 108.4 no H1061 . C106 . H1062 . 105.9 no C106 . C107 . H1071 . 109.0 no C106 . C107 . H1072 . 110.1 no H1071 . C107 . H1072 . 109.0 no C106 . C107 . H1073 . 110.4 no H1071 . C107 . H1073 . 107.6 no H1072 . C107 . H1073 . 110.6 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag O6 . H73 . O5 . 155 1.04 1.78 2.751(2) yes O8 . H36 . O1 . 159 1.19 1.51 2.655(2) yes O2 . H47 . O3 . 165 1.14 1.29 2.405(2) yes O5 . H52 . O4 . 165 1.17 1.51 2.659(2) yes O7 . H64 . O8 . 168 1.03 1.75 2.763(2) yes