# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Prasanta Ghosh' _publ_contact_author_email 'GHOSHP CHEM@YAHOO.CO.IN' _publ_section_title ; Electronic structure of the glyoxalbis(2-hydroxyanil) (gha) ligand in [CoIII(gha)(PPh3)2]+: radical vs. non-radical states ; loop_ _publ_author_name 'Prasanta Ghosh' 'Nicoleta Muresan' 'Amit Saha Roy' 'Heikki Tuononen' # Attachment 'Co_III_-cif_rev_.cif' data_29oct _database_code_depnum_ccdc_archive 'CCDC 621602' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C70 H61 Cl3 Co2 N2 O3 P3' _chemical_formula_weight 1295.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.4277(15) _cell_length_b 11.4944(11) _cell_length_c 34.924(4) _cell_angle_alpha 90.00 _cell_angle_beta 101.703(2) _cell_angle_gamma 90.00 _cell_volume 6064.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 2.05 _cell_measurement_theta_max 28.23 _exptl_crystal_description plate _exptl_crystal_colour 'Dark green' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.419 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2676 _exptl_absorpt_coefficient_mu 0.809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8952 _exptl_absorpt_correction_T_max 0.9308 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 373(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14481 _diffrn_reflns_av_R_equivalents 0.1126 _diffrn_reflns_av_sigmaI/netI 0.2099 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 28.00 _reflns_number_total 14481 _reflns_number_gt 6618 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART 5.628 (Bruker, 2003)' _computing_cell_refinement 'SAINT 6.45 ( Bruker, 2003)' _computing_data_reduction 'SAINT 6.45 ( Bruker, 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL 5.1, XP (Sheldrick, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1990)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14481 _refine_ls_number_parameters 749 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1642 _refine_ls_R_factor_gt 0.0718 _refine_ls_wR_factor_ref 0.1564 _refine_ls_wR_factor_gt 0.1306 _refine_ls_goodness_of_fit_ref 0.874 _refine_ls_restrained_S_all 0.881 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.95558(5) 0.91915(6) 0.175274(19) 0.01652(17) Uani 1 1 d . . . Co2 Co 0.67383(5) 1.15024(7) -0.09677(2) 0.0265(2) Uani 1 1 d . . . Cl1 Cl 0.78523(10) 1.05545(15) -0.05644(4) 0.0439(4) Uani 1 1 d . . . Cl2 Cl 0.56847(11) 1.03402(14) -0.12908(4) 0.0444(4) Uani 1 1 d . . . Cl3 Cl 0.72982(10) 1.26053(13) -0.13842(4) 0.0358(4) Uani 1 1 d . . . P1 P 0.96964(9) 0.72720(12) 0.19103(4) 0.0182(3) Uani 1 1 d . . . P2 P 0.91649(9) 1.11410(11) 0.16177(4) 0.0174(3) Uani 1 1 d . . . P3 P 0.60896(10) 1.27686(13) -0.05563(4) 0.0263(4) Uani 1 1 d . . . O1 O 0.9261(2) 0.9414(3) 0.22603(9) 0.0186(8) Uani 1 1 d . . . O2 O 0.8471(2) 0.8668(3) 0.14085(10) 0.0212(8) Uani 1 1 d . . . N1 N 1.0705(3) 0.9525(3) 0.20043(11) 0.0181(10) Uani 1 1 d . . . N2 N 1.0058(3) 0.9058(3) 0.13151(12) 0.0183(10) Uani 1 1 d . . . C1 C 0.9988(4) 0.9584(4) 0.25242(15) 0.0208(12) Uani 1 1 d . . . C2 C 0.9995(4) 0.9738(4) 0.29253(15) 0.0221(13) Uani 1 1 d . . . H2A H 0.9468 0.9706 0.3015 0.027 Uiso 1 1 calc R . . C3 C 1.0774(4) 0.9934(5) 0.31818(16) 0.0316(15) Uani 1 1 d . . . H3A H 1.0765 1.0068 0.3444 0.038 Uiso 1 1 calc R . . C4 C 1.1598(4) 0.9938(4) 0.30616(16) 0.0270(14) Uani 1 1 d . . . H4A H 1.2121 1.0045 0.3244 0.032 Uiso 1 1 calc R . . C5 C 1.1617(4) 0.9783(4) 0.26720(14) 0.0203(12) Uani 1 1 d . . . H5A H 1.2151 0.9770 0.2588 0.024 Uiso 1 1 calc R . . C6 C 1.0810(3) 0.9644(4) 0.24048(14) 0.0178(12) Uani 1 1 d . . . C7 C 1.1279(3) 0.9498(4) 0.17762(14) 0.0175(12) Uani 1 1 d . . . H7A H 1.1880 0.9627 0.1869 0.021 Uiso 1 1 calc R . . C8 C 1.0919(3) 0.9257(4) 0.13779(14) 0.0207(12) Uani 1 1 d . . . H8A H 1.1250 0.9241 0.1183 0.025 Uiso 1 1 calc R . . C9 C 0.9449(4) 0.8851(4) 0.09715(15) 0.0218(13) Uani 1 1 d . . . C10 C 0.9612(4) 0.8882(4) 0.05936(15) 0.0296(14) Uani 1 1 d . . . H10A H 1.0184 0.8988 0.0552 0.035 Uiso 1 1 calc R . . C11 C 0.8911(4) 0.8754(5) 0.02825(16) 0.0354(16) Uani 1 1 d . . . H11A H 0.9004 0.8791 0.0028 0.042 Uiso 1 1 calc R . . C12 C 0.8062(4) 0.8568(5) 0.03501(17) 0.0352(15) Uani 1 1 d . . . H12A H 0.7591 0.8497 0.0138 0.042 Uiso 1 1 calc R . . C13 C 0.7901(4) 0.8488(4) 0.07203(15) 0.0267(14) Uani 1 1 d . . . H13A H 0.7333 0.8329 0.0758 0.032 Uiso 1 1 calc R . . C14 C 0.8604(4) 0.8651(4) 0.10433(15) 0.0236(13) Uani 1 1 d . . . C15 C 0.9727(3) 0.6329(4) 0.14942(14) 0.0183(12) Uani 1 1 d . . . C16 C 1.0469(4) 0.6299(5) 0.13222(17) 0.0380(16) Uani 1 1 d . . . H16A H 1.0953 0.6774 0.1418 0.046 Uiso 1 1 calc R . . C17 C 1.0487(4) 0.5564(5) 0.10084(18) 0.0465(18) Uani 1 1 d . . . H17A H 1.0992 0.5522 0.0902 0.056 Uiso 1 1 calc R . . C18 C 0.9759(5) 0.4896(5) 0.08552(17) 0.0422(17) Uani 1 1 d . . . H18A H 0.9766 0.4418 0.0641 0.051 Uiso 1 1 calc R . . C19 C 0.9027(4) 0.4938(5) 0.10184(16) 0.0368(16) Uani 1 1 d . . . H19A H 0.8535 0.4488 0.0915 0.044 Uiso 1 1 calc R . . C20 C 0.9014(4) 0.5646(4) 0.13369(16) 0.0315(15) Uani 1 1 d . . . H20A H 0.8513 0.5660 0.1447 0.038 Uiso 1 1 calc R . . C21 C 1.0658(4) 0.6987(4) 0.22927(15) 0.0210(13) Uani 1 1 d . . . C22 C 1.1515(4) 0.7014(4) 0.22242(17) 0.0279(14) Uani 1 1 d . . . H22A H 1.1603 0.7078 0.1969 0.033 Uiso 1 1 calc R . . C23 C 1.2232(4) 0.6948(4) 0.25283(19) 0.0315(15) Uani 1 1 d . . . H23A H 1.2799 0.6987 0.2477 0.038 Uiso 1 1 calc R . . C24 C 1.2126(4) 0.6827(5) 0.29061(18) 0.0346(15) Uani 1 1 d . . . H24A H 1.2617 0.6774 0.3110 0.041 Uiso 1 1 calc R . . C25 C 1.1284(4) 0.6784(5) 0.29803(17) 0.0359(16) Uani 1 1 d . . . H25A H 1.1205 0.6702 0.3236 0.043 Uiso 1 1 calc R . . C26 C 1.0555(4) 0.6864(4) 0.26775(16) 0.0260(13) Uani 1 1 d . . . H26A H 0.9990 0.6835 0.2731 0.031 Uiso 1 1 calc R . . C27 C 0.8759(3) 0.6708(4) 0.20993(14) 0.0170(12) Uani 1 1 d . . . C28 C 0.8012(3) 0.7363(4) 0.21076(14) 0.0193(12) Uani 1 1 d . . . H28A H 0.7973 0.8127 0.2017 0.023 Uiso 1 1 calc R . . C29 C 0.7322(4) 0.6876(4) 0.22505(14) 0.0237(13) Uani 1 1 d . . . H29A H 0.6812 0.7309 0.2250 0.028 Uiso 1 1 calc R . . C30 C 0.7382(4) 0.5749(4) 0.23955(13) 0.0209(12) Uani 1 1 d . . . H30A H 0.6920 0.5431 0.2496 0.025 Uiso 1 1 calc R . . C31 C 0.8134(4) 0.5103(5) 0.23902(15) 0.0264(14) Uani 1 1 d . . . H31A H 0.8179 0.4346 0.2487 0.032 Uiso 1 1 calc R . . C32 C 0.8823(3) 0.5581(4) 0.22413(15) 0.0234(13) Uani 1 1 d . . . H32A H 0.9327 0.5143 0.2237 0.028 Uiso 1 1 calc R . . C33 C 0.9839(3) 1.2201(4) 0.19387(14) 0.0161(11) Uani 1 1 d . . . C34 C 0.9799(3) 1.2174(4) 0.23349(14) 0.0202(12) Uani 1 1 d . . . H34A H 0.9435 1.1634 0.2423 0.024 Uiso 1 1 calc R . . C35 C 1.0296(4) 1.2941(4) 0.25989(16) 0.0254(13) Uani 1 1 d . . . H35A H 1.0263 1.2914 0.2862 0.030 Uiso 1 1 calc R . . C36 C 1.0839(3) 1.3743(5) 0.24716(16) 0.0263(13) Uani 1 1 d . . . H36A H 1.1180 1.4251 0.2648 0.032 Uiso 1 1 calc R . . C37 C 1.0871(3) 1.3785(5) 0.20789(17) 0.0292(14) Uani 1 1 d . . . H37A H 1.1231 1.4333 0.1993 0.035 Uiso 1 1 calc R . . C38 C 1.0379(3) 1.3031(4) 0.18111(16) 0.0228(13) Uani 1 1 d . . . H38A H 1.0407 1.3075 0.1548 0.027 Uiso 1 1 calc R . . C39 C 0.8043(3) 1.1489(4) 0.16676(13) 0.0194(12) Uani 1 1 d . . . C40 C 0.7365(4) 1.0658(5) 0.15894(15) 0.0282(14) Uani 1 1 d . . . H40A H 0.7493 0.9897 0.1529 0.034 Uiso 1 1 calc R . . C41 C 0.6511(4) 1.0967(5) 0.16018(15) 0.0288(14) Uani 1 1 d . . . H41A H 0.6066 1.0410 0.1549 0.035 Uiso 1 1 calc R . . C42 C 0.6302(4) 1.2079(5) 0.16908(15) 0.0287(14) Uani 1 1 d . . . H42A H 0.5719 1.2279 0.1692 0.034 Uiso 1 1 calc R . . C43 C 0.6966(4) 1.2903(5) 0.17783(15) 0.0291(14) Uani 1 1 d . . . H43A H 0.6832 1.3651 0.1849 0.035 Uiso 1 1 calc R . . C44 C 0.7831(4) 1.2620(4) 0.17606(15) 0.0250(13) Uani 1 1 d . . . H44A H 0.8270 1.3185 0.1811 0.030 Uiso 1 1 calc R . . C45 C 0.9197(4) 1.1560(4) 0.11196(15) 0.0204(12) Uani 1 1 d . . . C46 C 1.0021(4) 1.1628(4) 0.10015(15) 0.0279(14) Uani 1 1 d . . . H46A H 1.0545 1.1499 0.1182 0.033 Uiso 1 1 calc R . . C47 C 1.0043(4) 1.1887(5) 0.06160(17) 0.0332(15) Uani 1 1 d . . . H47A H 1.0585 1.1937 0.0540 0.040 Uiso 1 1 calc R . . C48 C 0.9278(5) 1.2069(5) 0.03457(17) 0.0404(17) Uani 1 1 d . . . H48A H 0.9304 1.2235 0.0088 0.048 Uiso 1 1 calc R . . C49 C 0.8477(4) 1.2007(5) 0.04543(16) 0.0359(16) Uani 1 1 d . . . H49A H 0.7961 1.2127 0.0269 0.043 Uiso 1 1 calc R . . C50 C 0.8424(4) 1.1766(4) 0.08410(15) 0.0269(14) Uani 1 1 d . . . H50A H 0.7876 1.1743 0.0913 0.032 Uiso 1 1 calc R . . C51 C 0.5122(4) 1.3555(5) -0.08173(15) 0.0265(14) Uani 1 1 d . . . C52 C 0.5016(4) 1.4733(5) -0.07980(16) 0.0354(15) Uani 1 1 d . . . H52A H 0.5474 1.5178 -0.0656 0.043 Uiso 1 1 calc R . . C53 C 0.4239(4) 1.5288(6) -0.09863(19) 0.0463(18) Uani 1 1 d . . . H53A H 0.4181 1.6092 -0.0973 0.056 Uiso 1 1 calc R . . C54 C 0.3561(5) 1.4616(7) -0.11931(19) 0.052(2) Uani 1 1 d . . . H54A H 0.3035 1.4965 -0.1317 0.062 Uiso 1 1 calc R . . C55 C 0.3664(4) 1.3441(6) -0.12151(18) 0.0450(18) Uani 1 1 d . . . H55A H 0.3204 1.2997 -0.1356 0.054 Uiso 1 1 calc R . . C56 C 0.4438(4) 1.2890(6) -0.10324(17) 0.0400(16) Uani 1 1 d . . . H56A H 0.4500 1.2089 -0.1053 0.048 Uiso 1 1 calc R . . C57 C 0.5676(4) 1.2089(5) -0.01537(16) 0.0289(14) Uani 1 1 d . . . C58 C 0.4926(4) 1.2490(5) -0.00366(16) 0.0359(15) Uani 1 1 d . . . H58A H 0.4596 1.3092 -0.0173 0.043 Uiso 1 1 calc R . . C59 C 0.4663(5) 1.1989(6) 0.02862(18) 0.0463(18) Uani 1 1 d . . . H59A H 0.4156 1.2248 0.0365 0.056 Uiso 1 1 calc R . . C60 C 0.5169(5) 1.1095(6) 0.04875(18) 0.0458(18) Uani 1 1 d . . . H60A H 0.5008 1.0772 0.0707 0.055 Uiso 1 1 calc R . . C61 C 0.5897(4) 1.0690(6) 0.03673(17) 0.0431(17) Uani 1 1 d . . . H61A H 0.6224 1.0088 0.0504 0.052 Uiso 1 1 calc R . . C62 C 0.6158(4) 1.1162(5) 0.00441(16) 0.0323(15) Uani 1 1 d . . . H62A H 0.6647 1.0866 -0.0041 0.039 Uiso 1 1 calc R . . C63 C 0.6831(4) 1.3899(5) -0.03064(16) 0.0278(14) Uani 1 1 d . . . C64 C 0.7622(4) 1.4098(6) -0.04071(18) 0.054(2) Uani 1 1 d . . . H64A H 0.7780 1.3663 -0.0607 0.065 Uiso 1 1 calc R . . C65 C 0.8196(5) 1.4932(7) -0.0220(2) 0.068(2) Uani 1 1 d . . . H65A H 0.8733 1.5054 -0.0295 0.081 Uiso 1 1 calc R . . C66 C 0.7984(5) 1.5584(6) 0.00757(19) 0.0489(18) Uani 1 1 d . . . H66A H 0.8362 1.6168 0.0195 0.059 Uiso 1 1 calc R . . C67 C 0.7221(4) 1.5365(5) 0.01909(18) 0.0409(17) Uani 1 1 d . . . H67A H 0.7076 1.5792 0.0395 0.049 Uiso 1 1 calc R . . C68 C 0.6651(4) 1.4522(5) 0.00115(16) 0.0341(15) Uani 1 1 d . . . H68A H 0.6138 1.4363 0.0103 0.041 Uiso 1 1 calc R . . O3 O 0.2147(3) 1.1548(5) 0.11457(16) 0.0886(18) Uani 1 1 d D . . H3B H 0.1708 1.1485 0.1243 0.133 Uiso 1 1 calc R . . C69 C 0.3087(8) 1.2897(11) 0.0928(3) 0.173(6) Uani 1 1 d D . . H69A H 0.3138 1.3682 0.0841 0.260 Uiso 1 1 calc R . . H69B H 0.3074 1.2372 0.0713 0.260 Uiso 1 1 calc R . . H69C H 0.3585 1.2717 0.1133 0.260 Uiso 1 1 calc R . . C70 C 0.2298(7) 1.2778(8) 0.1070(3) 0.178(6) Uani 1 1 d D . . H70A H 0.1803 1.3081 0.0880 0.213 Uiso 1 1 calc R . . H70B H 0.2343 1.3221 0.1310 0.213 Uiso 1 1 calc R . . 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 0.0177(4) 0.0138(4) 0.0191(4) -0.0026(3) 0.0064(3) -0.0004(3) Co2 0.0253(5) 0.0313(5) 0.0239(4) 0.0007(4) 0.0074(4) -0.0050(4) Cl1 0.0401(10) 0.0628(12) 0.0291(9) 0.0096(8) 0.0079(8) 0.0101(9) Cl2 0.0424(10) 0.0502(11) 0.0426(10) -0.0143(8) 0.0133(8) -0.0215(9) Cl3 0.0321(9) 0.0358(9) 0.0441(9) 0.0118(7) 0.0184(8) 0.0030(7) P1 0.0189(8) 0.0142(8) 0.0227(8) -0.0011(6) 0.0074(6) -0.0009(6) P2 0.0191(8) 0.0143(8) 0.0195(7) -0.0004(6) 0.0053(6) 0.0022(6) P3 0.0234(9) 0.0312(9) 0.0247(8) 0.0004(7) 0.0057(7) -0.0035(7) O1 0.017(2) 0.012(2) 0.026(2) -0.0008(15) 0.0022(17) 0.0019(16) O2 0.020(2) 0.018(2) 0.026(2) -0.0068(16) 0.0061(18) -0.0028(16) N1 0.021(3) 0.015(2) 0.021(2) -0.0050(19) 0.010(2) -0.004(2) N2 0.025(3) 0.009(2) 0.022(2) -0.0016(19) 0.007(2) -0.002(2) C1 0.027(3) 0.013(3) 0.024(3) -0.002(2) 0.007(3) -0.002(2) C2 0.017(3) 0.016(3) 0.035(3) -0.005(2) 0.007(3) 0.002(2) C3 0.047(4) 0.022(3) 0.028(3) -0.008(3) 0.012(3) -0.001(3) C4 0.022(3) 0.025(3) 0.030(3) -0.003(3) -0.004(3) -0.004(3) C5 0.021(3) 0.015(3) 0.024(3) 0.000(2) 0.005(3) -0.001(2) C6 0.022(3) 0.013(3) 0.018(3) -0.001(2) 0.005(2) -0.002(2) C7 0.017(3) 0.006(3) 0.027(3) 0.000(2) 0.001(3) -0.006(2) C8 0.021(3) 0.023(3) 0.022(3) -0.003(2) 0.013(3) -0.006(3) C9 0.027(3) 0.018(3) 0.021(3) -0.004(2) 0.007(3) 0.003(2) C10 0.040(4) 0.025(3) 0.028(3) -0.003(3) 0.016(3) 0.001(3) C11 0.052(4) 0.036(4) 0.019(3) -0.008(3) 0.009(3) 0.000(3) C12 0.036(4) 0.034(4) 0.030(4) -0.006(3) -0.006(3) 0.000(3) C13 0.026(3) 0.027(3) 0.027(3) -0.008(3) 0.006(3) 0.000(3) C14 0.038(4) 0.011(3) 0.024(3) -0.003(2) 0.010(3) 0.000(3) C15 0.013(3) 0.021(3) 0.022(3) -0.004(2) 0.008(2) 0.000(2) C16 0.039(4) 0.029(4) 0.050(4) -0.016(3) 0.017(3) -0.011(3) C17 0.045(4) 0.051(5) 0.050(4) -0.023(4) 0.026(4) -0.002(4) C18 0.061(5) 0.035(4) 0.034(4) -0.014(3) 0.018(4) 0.004(4) C19 0.045(4) 0.030(4) 0.029(4) -0.003(3) -0.006(3) -0.008(3) C20 0.043(4) 0.018(3) 0.036(4) 0.005(3) 0.012(3) 0.004(3) C21 0.027(3) 0.011(3) 0.027(3) -0.003(2) 0.010(3) -0.005(2) C22 0.022(3) 0.022(3) 0.039(4) 0.000(3) 0.005(3) -0.003(3) C23 0.019(3) 0.015(3) 0.060(4) -0.005(3) 0.007(3) 0.000(3) C24 0.029(4) 0.020(3) 0.048(4) -0.006(3) -0.008(3) 0.001(3) C25 0.049(4) 0.025(4) 0.030(4) 0.000(3) -0.001(3) -0.002(3) C26 0.022(3) 0.021(3) 0.033(4) 0.001(3) 0.002(3) 0.004(3) C27 0.016(3) 0.010(3) 0.023(3) 0.002(2) 0.000(2) -0.004(2) C28 0.016(3) 0.016(3) 0.025(3) -0.006(2) 0.005(2) 0.001(2) C29 0.023(3) 0.022(3) 0.029(3) -0.006(2) 0.010(3) -0.001(3) C30 0.027(3) 0.023(3) 0.015(3) -0.003(2) 0.008(2) -0.007(3) C31 0.029(4) 0.024(3) 0.024(3) 0.001(3) 0.001(3) -0.005(3) C32 0.014(3) 0.017(3) 0.039(3) 0.002(3) 0.005(3) -0.001(2) C33 0.015(3) 0.011(3) 0.021(3) 0.000(2) 0.001(2) 0.007(2) C34 0.027(3) 0.013(3) 0.021(3) -0.004(2) 0.004(3) 0.000(2) C35 0.031(3) 0.021(3) 0.023(3) -0.002(3) 0.004(3) 0.013(3) C36 0.017(3) 0.020(3) 0.037(4) -0.009(3) -0.004(3) 0.004(3) C37 0.016(3) 0.019(3) 0.053(4) -0.001(3) 0.007(3) -0.001(2) C38 0.021(3) 0.015(3) 0.033(3) 0.002(3) 0.008(3) 0.005(2) C39 0.024(3) 0.021(3) 0.013(3) 0.000(2) 0.003(2) 0.004(3) C40 0.028(3) 0.026(3) 0.033(3) -0.004(3) 0.011(3) -0.005(3) C41 0.019(3) 0.037(4) 0.030(3) 0.003(3) 0.004(3) -0.001(3) C42 0.021(3) 0.038(4) 0.026(3) 0.006(3) 0.005(3) 0.008(3) C43 0.031(4) 0.025(3) 0.031(3) -0.002(3) 0.007(3) 0.011(3) C44 0.024(3) 0.018(3) 0.033(3) 0.001(3) 0.005(3) -0.002(3) C45 0.023(3) 0.012(3) 0.028(3) -0.003(2) 0.009(3) 0.002(2) C46 0.042(4) 0.019(3) 0.024(3) 0.000(2) 0.009(3) 0.002(3) C47 0.050(4) 0.022(3) 0.034(4) 0.003(3) 0.023(3) 0.000(3) C48 0.072(5) 0.033(4) 0.018(3) -0.002(3) 0.010(4) 0.000(4) C49 0.055(5) 0.029(4) 0.018(3) 0.001(3) -0.005(3) -0.004(3) C50 0.035(4) 0.019(3) 0.025(3) -0.002(2) 0.002(3) -0.001(3) C51 0.018(3) 0.034(4) 0.030(3) 0.007(3) 0.009(3) -0.004(3) C52 0.031(4) 0.044(4) 0.030(4) 0.010(3) 0.001(3) 0.001(3) C53 0.040(4) 0.046(4) 0.055(5) 0.021(4) 0.018(4) 0.010(4) C54 0.039(4) 0.066(5) 0.047(5) 0.029(4) 0.001(4) 0.004(4) C55 0.027(4) 0.065(5) 0.040(4) 0.009(4) 0.001(3) -0.006(4) C56 0.039(4) 0.043(4) 0.037(4) 0.002(3) 0.005(3) -0.005(3) C57 0.029(4) 0.025(3) 0.034(3) -0.003(3) 0.010(3) -0.004(3) C58 0.035(4) 0.042(4) 0.032(4) 0.001(3) 0.009(3) -0.003(3) C59 0.047(5) 0.060(5) 0.038(4) -0.006(4) 0.025(4) -0.013(4) C60 0.052(5) 0.057(5) 0.030(4) 0.004(3) 0.012(4) -0.018(4) C61 0.047(4) 0.045(4) 0.036(4) 0.004(3) 0.007(3) -0.004(4) C62 0.027(4) 0.035(4) 0.034(4) 0.001(3) 0.006(3) -0.007(3) C63 0.030(4) 0.022(3) 0.029(3) -0.001(3) 0.002(3) 0.003(3) C64 0.059(5) 0.067(5) 0.048(4) -0.027(4) 0.035(4) -0.039(4) C65 0.066(6) 0.090(6) 0.055(5) -0.023(4) 0.030(5) -0.039(5) C66 0.057(5) 0.043(5) 0.048(4) -0.009(3) 0.013(4) -0.009(4) C67 0.039(4) 0.042(4) 0.039(4) -0.004(3) 0.003(3) 0.007(3) C68 0.028(4) 0.043(4) 0.032(4) -0.008(3) 0.008(3) 0.001(3) O3 0.070(4) 0.067(4) 0.116(5) 0.035(4) -0.012(4) -0.021(3) C69 0.168(13) 0.240(16) 0.131(10) 0.086(10) 0.074(10) 0.022(12) C70 0.143(12) 0.215(16) 0.149(12) 0.110(11) -0.033(10) -0.048(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 1.852(4) . ? Co1 N2 1.855(4) . ? Co1 O1 1.934(3) . ? Co1 O2 1.948(3) . ? Co1 P1 2.2737(15) . ? Co1 P2 2.3435(15) . ? Co2 Cl2 2.2262(17) . ? Co2 Cl3 2.2313(15) . ? Co2 Cl1 2.2677(17) . ? Co2 P3 2.4016(16) . ? P1 C21 1.814(6) . ? P1 C15 1.821(5) . ? P1 C27 1.826(5) . ? P2 C45 1.816(5) . ? P2 C39 1.819(5) . ? P2 C33 1.831(5) . ? P3 C51 1.824(6) . ? P3 C63 1.831(6) . ? P3 C57 1.832(5) . ? O1 C1 1.314(6) . ? O2 C14 1.333(5) . ? N1 C7 1.306(5) . ? N1 C6 1.382(6) . ? N2 C8 1.321(6) . ? N2 C9 1.386(6) . ? C1 C2 1.410(7) . ? C1 C6 1.414(7) . ? C2 C3 1.364(7) . ? C2 H2A 0.9300 . ? C3 C4 1.417(7) . ? C3 H3A 0.9300 . ? C4 C5 1.379(6) . ? C4 H4A 0.9300 . ? C5 C6 1.406(7) . ? C5 H5A 0.9300 . ? C7 C8 1.417(6) . ? C7 H7A 0.9300 . ? C8 H8A 0.9300 . ? C9 C10 1.393(7) . ? C9 C14 1.396(7) . ? C10 C11 1.377(7) . ? C10 H10A 0.9300 . ? C11 C12 1.395(7) . ? C11 H11A 0.9300 . ? C12 C13 1.368(7) . ? C12 H12A 0.9300 . ? C13 C14 1.410(7) . ? C13 H13A 0.9300 . ? C15 C20 1.373(7) . ? C15 C16 1.397(7) . ? C16 C17 1.389(7) . ? C16 H16A 0.9300 . ? C17 C18 1.376(8) . ? C17 H17A 0.9300 . ? C18 C19 1.365(7) . ? C18 H18A 0.9300 . ? C19 C20 1.382(7) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C21 C22 1.391(7) . ? C21 C26 1.392(7) . ? C22 C23 1.371(7) . ? C22 H22A 0.9300 . ? C23 C24 1.369(7) . ? C23 H23A 0.9300 . ? C24 C25 1.376(7) . ? C24 H24A 0.9300 . ? C25 C26 1.382(7) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C28 1.382(6) . ? C27 C32 1.384(6) . ? C28 C29 1.382(6) . ? C28 H28A 0.9300 . ? C29 C30 1.387(7) . ? C29 H29A 0.9300 . ? C30 C31 1.381(7) . ? C30 H30A 0.9300 . ? C31 C32 1.387(6) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 C38 1.397(6) . ? C33 C34 1.398(6) . ? C34 C35 1.389(7) . ? C34 H34A 0.9300 . ? C35 C36 1.378(7) . ? C35 H35A 0.9300 . ? C36 C37 1.383(7) . ? C36 H36A 0.9300 . ? C37 C38 1.384(7) . ? C37 H37A 0.9300 . ? C38 H38A 0.9300 . ? C39 C44 1.395(7) . ? C39 C40 1.402(7) . ? C40 C41 1.373(7) . ? C40 H40A 0.9300 . ? C41 C42 1.369(7) . ? C41 H41A 0.9300 . ? C42 C43 1.383(7) . ? C42 H42A 0.9300 . ? C43 C44 1.386(7) . ? C43 H43A 0.9300 . ? C44 H44A 0.9300 . ? C45 C50 1.398(7) . ? C45 C46 1.415(7) . ? C46 C47 1.386(7) . ? C46 H46A 0.9300 . ? C47 C48 1.369(8) . ? C47 H47A 0.9300 . ? C48 C49 1.366(8) . ? C48 H48A 0.9300 . ? C49 C50 1.397(7) . ? C49 H49A 0.9300 . ? C50 H50A 0.9300 . ? C51 C52 1.367(7) . ? C51 C56 1.392(7) . ? C52 C53 1.399(8) . ? C52 H52A 0.9300 . ? C53 C54 1.380(9) . ? C53 H53A 0.9300 . ? C54 C55 1.365(9) . ? C54 H54A 0.9300 . ? C55 C56 1.387(8) . ? C55 H55A 0.9300 . ? C56 H56A 0.9300 . ? C57 C58 1.383(7) . ? C57 C62 1.399(7) . ? C58 C59 1.397(7) . ? C58 H58A 0.9300 . ? C59 C60 1.391(8) . ? C59 H59A 0.9300 . ? C60 C61 1.358(8) . ? C60 H60A 0.9300 . ? C61 C62 1.384(7) . ? C61 H61A 0.9300 . ? C62 H62A 0.9300 . ? C63 C64 1.356(7) . ? C63 C68 1.396(7) . ? C64 C65 1.377(8) . ? C64 H64A 0.9300 . ? C65 C66 1.367(8) . ? C65 H65A 0.9300 . ? C66 C67 1.344(8) . ? C66 H66A 0.9300 . ? C67 C68 1.371(8) . ? C67 H67A 0.9300 . ? C68 H68A 0.9300 . ? O3 C70 1.465(8) . ? O3 H3B 0.8200 . ? C69 C70 1.412(8) . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 H70A 0.9700 . ? C70 H70B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Co1 N2 83.58(18) . . ? N1 Co1 O1 85.31(16) . . ? N2 Co1 O1 168.88(17) . . ? N1 Co1 O2 167.69(15) . . ? N2 Co1 O2 85.20(16) . . ? O1 Co1 O2 105.91(14) . . ? N1 Co1 P1 92.94(13) . . ? N2 Co1 P1 94.81(12) . . ? O1 Co1 P1 86.27(10) . . ? O2 Co1 P1 82.96(10) . . ? N1 Co1 P2 94.58(13) . . ? N2 Co1 P2 92.68(13) . . ? O1 Co1 P2 87.67(10) . . ? O2 Co1 P2 90.99(10) . . ? P1 Co1 P2 169.93(6) . . ? Cl2 Co2 Cl3 110.48(7) . . ? Cl2 Co2 Cl1 114.20(7) . . ? Cl3 Co2 Cl1 109.45(6) . . ? Cl2 Co2 P3 108.48(6) . . ? Cl3 Co2 P3 108.00(6) . . ? Cl1 Co2 P3 105.95(6) . . ? C21 P1 C15 109.3(2) . . ? C21 P1 C27 105.0(2) . . ? C15 P1 C27 103.2(2) . . ? C21 P1 Co1 112.15(16) . . ? C15 P1 Co1 113.66(17) . . ? C27 P1 Co1 112.84(17) . . ? C45 P2 C39 104.2(2) . . ? C45 P2 C33 106.7(2) . . ? C39 P2 C33 103.2(2) . . ? C45 P2 Co1 113.00(16) . . ? C39 P2 Co1 113.72(17) . . ? C33 P2 Co1 114.98(16) . . ? C51 P3 C63 104.8(3) . . ? C51 P3 C57 102.6(3) . . ? C63 P3 C57 102.6(3) . . ? C51 P3 Co2 113.56(18) . . ? C63 P3 Co2 114.78(19) . . ? C57 P3 Co2 116.94(19) . . ? C1 O1 Co1 109.7(3) . . ? C14 O2 Co1 108.4(3) . . ? C7 N1 C6 131.7(4) . . ? C7 N1 Co1 114.1(3) . . ? C6 N1 Co1 113.9(3) . . ? C8 N2 C9 131.0(4) . . ? C8 N2 Co1 115.0(4) . . ? C9 N2 Co1 113.8(3) . . ? O1 C1 C2 123.3(5) . . ? O1 C1 C6 119.3(4) . . ? C2 C1 C6 117.4(5) . . ? C3 C2 C1 120.1(5) . . ? C3 C2 H2A 120.0 . . ? C1 C2 H2A 120.0 . . ? C2 C3 C4 122.0(5) . . ? C2 C3 H3A 119.0 . . ? C4 C3 H3A 119.0 . . ? C5 C4 C3 119.5(5) . . ? C5 C4 H4A 120.3 . . ? C3 C4 H4A 120.3 . . ? C4 C5 C6 118.5(5) . . ? C4 C5 H5A 120.8 . . ? C6 C5 H5A 120.8 . . ? N1 C6 C5 126.1(5) . . ? N1 C6 C1 111.5(5) . . ? C5 C6 C1 122.4(5) . . ? N1 C7 C8 115.1(4) . . ? N1 C7 H7A 122.5 . . ? C8 C7 H7A 122.5 . . ? N2 C8 C7 112.2(4) . . ? N2 C8 H8A 123.9 . . ? C7 C8 H8A 123.9 . . ? N2 C9 C10 126.5(5) . . ? N2 C9 C14 111.5(4) . . ? C10 C9 C14 121.9(5) . . ? C11 C10 C9 118.8(5) . . ? C11 C10 H10A 120.6 . . ? C9 C10 H10A 120.6 . . ? C10 C11 C12 119.8(5) . . ? C10 C11 H11A 120.1 . . ? C12 C11 H11A 120.1 . . ? C13 C12 C11 121.8(6) . . ? C13 C12 H12A 119.1 . . ? C11 C12 H12A 119.1 . . ? C12 C13 C14 119.3(5) . . ? C12 C13 H13A 120.4 . . ? C14 C13 H13A 120.4 . . ? O2 C14 C9 120.0(5) . . ? O2 C14 C13 121.6(5) . . ? C9 C14 C13 118.3(5) . . ? C20 C15 C16 118.3(5) . . ? C20 C15 P1 120.7(4) . . ? C16 C15 P1 120.9(4) . . ? C17 C16 C15 120.2(6) . . ? C17 C16 H16A 119.9 . . ? C15 C16 H16A 119.9 . . ? C18 C17 C16 120.1(6) . . ? C18 C17 H17A 120.0 . . ? C16 C17 H17A 120.0 . . ? C19 C18 C17 119.8(5) . . ? C19 C18 H18A 120.1 . . ? C17 C18 H18A 120.1 . . ? C18 C19 C20 120.4(6) . . ? C18 C19 H19A 119.8 . . ? C20 C19 H19A 119.8 . . ? C15 C20 C19 121.1(6) . . ? C15 C20 H20A 119.4 . . ? C19 C20 H20A 119.4 . . ? C22 C21 C26 117.8(5) . . ? C22 C21 P1 122.2(4) . . ? C26 C21 P1 119.5(4) . . ? C23 C22 C21 120.7(5) . . ? C23 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? C24 C23 C22 121.2(6) . . ? C24 C23 H23A 119.4 . . ? C22 C23 H23A 119.4 . . ? C23 C24 C25 119.1(6) . . ? C23 C24 H24A 120.4 . . ? C25 C24 H24A 120.4 . . ? C24 C25 C26 120.4(6) . . ? C24 C25 H25A 119.8 . . ? C26 C25 H25A 119.8 . . ? C25 C26 C21 120.8(5) . . ? C25 C26 H26A 119.6 . . ? C21 C26 H26A 119.6 . . ? C28 C27 C32 120.1(5) . . ? C28 C27 P1 122.6(4) . . ? C32 C27 P1 117.3(4) . . ? C27 C28 C29 119.6(5) . . ? C27 C28 H28A 120.2 . . ? C29 C28 H28A 120.2 . . ? C28 C29 C30 120.7(5) . . ? C28 C29 H29A 119.6 . . ? C30 C29 H29A 119.6 . . ? C31 C30 C29 119.5(5) . . ? C31 C30 H30A 120.3 . . ? C29 C30 H30A 120.3 . . ? C30 C31 C32 120.1(5) . . ? C30 C31 H31A 120.0 . . ? C32 C31 H31A 120.0 . . ? C27 C32 C31 120.1(5) . . ? C27 C32 H32A 120.0 . . ? C31 C32 H32A 120.0 . . ? C38 C33 C34 118.7(5) . . ? C38 C33 P2 124.1(4) . . ? C34 C33 P2 117.2(4) . . ? C35 C34 C33 120.9(5) . . ? C35 C34 H34A 119.6 . . ? C33 C34 H34A 119.6 . . ? C36 C35 C34 120.0(5) . . ? C36 C35 H35A 120.0 . . ? C34 C35 H35A 120.0 . . ? C35 C36 C37 119.3(5) . . ? C35 C36 H36A 120.4 . . ? C37 C36 H36A 120.4 . . ? C36 C37 C38 121.6(5) . . ? C36 C37 H37A 119.2 . . ? C38 C37 H37A 119.2 . . ? C37 C38 C33 119.5(5) . . ? C37 C38 H38A 120.2 . . ? C33 C38 H38A 120.2 . . ? C44 C39 C40 118.6(5) . . ? C44 C39 P2 120.0(4) . . ? C40 C39 P2 121.2(4) . . ? C41 C40 C39 120.0(5) . . ? C41 C40 H40A 120.0 . . ? C39 C40 H40A 120.0 . . ? C42 C41 C40 121.3(6) . . ? C42 C41 H41A 119.3 . . ? C40 C41 H41A 119.3 . . ? C41 C42 C43 119.5(5) . . ? C41 C42 H42A 120.3 . . ? C43 C42 H42A 120.3 . . ? C42 C43 C44 120.4(5) . . ? C42 C43 H43A 119.8 . . ? C44 C43 H43A 119.8 . . ? C43 C44 C39 120.2(5) . . ? C43 C44 H44A 119.9 . . ? C39 C44 H44A 119.9 . . ? C50 C45 C46 118.5(5) . . ? C50 C45 P2 121.8(4) . . ? C46 C45 P2 119.6(4) . . ? C47 C46 C45 119.7(6) . . ? C47 C46 H46A 120.2 . . ? C45 C46 H46A 120.2 . . ? C48 C47 C46 121.0(6) . . ? C48 C47 H47A 119.5 . . ? C46 C47 H47A 119.5 . . ? C49 C48 C47 120.1(5) . . ? C49 C48 H48A 119.9 . . ? C47 C48 H48A 119.9 . . ? C48 C49 C50 120.8(6) . . ? C48 C49 H49A 119.6 . . ? C50 C49 H49A 119.6 . . ? C49 C50 C45 119.8(5) . . ? C49 C50 H50A 120.1 . . ? C45 C50 H50A 120.1 . . ? C52 C51 C56 119.0(6) . . ? C52 C51 P3 124.0(5) . . ? C56 C51 P3 116.8(5) . . ? C51 C52 C53 121.9(6) . . ? C51 C52 H52A 119.1 . . ? C53 C52 H52A 119.1 . . ? C54 C53 C52 118.5(7) . . ? C54 C53 H53A 120.8 . . ? C52 C53 H53A 120.8 . . ? C55 C54 C53 119.9(7) . . ? C55 C54 H54A 120.0 . . ? C53 C54 H54A 120.0 . . ? C54 C55 C56 121.7(7) . . ? C54 C55 H55A 119.2 . . ? C56 C55 H55A 119.2 . . ? C55 C56 C51 119.0(6) . . ? C55 C56 H56A 120.5 . . ? C51 C56 H56A 120.5 . . ? C58 C57 C62 120.0(5) . . ? C58 C57 P3 121.9(5) . . ? C62 C57 P3 118.1(4) . . ? C57 C58 C59 119.9(6) . . ? C57 C58 H58A 120.1 . . ? C59 C58 H58A 120.1 . . ? C60 C59 C58 119.2(6) . . ? C60 C59 H59A 120.4 . . ? C58 C59 H59A 120.4 . . ? C61 C60 C59 120.7(6) . . ? C61 C60 H60A 119.6 . . ? C59 C60 H60A 119.6 . . ? C60 C61 C62 120.9(6) . . ? C60 C61 H61A 119.6 . . ? C62 C61 H61A 119.6 . . ? C61 C62 C57 119.2(6) . . ? C61 C62 H62A 120.4 . . ? C57 C62 H62A 120.4 . . ? C64 C63 C68 117.0(6) . . ? C64 C63 P3 120.3(4) . . ? C68 C63 P3 122.5(4) . . ? C63 C64 C65 121.3(6) . . ? C63 C64 H64A 119.4 . . ? C65 C64 H64A 119.4 . . ? C66 C65 C64 120.8(7) . . ? C66 C65 H65A 119.6 . . ? C64 C65 H65A 119.6 . . ? C67 C66 C65 118.8(7) . . ? C67 C66 H66A 120.6 . . ? C65 C66 H66A 120.6 . . ? C66 C67 C68 121.0(6) . . ? C66 C67 H67A 119.5 . . ? C68 C67 H67A 119.5 . . ? C67 C68 C63 120.9(6) . . ? C67 C68 H68A 119.5 . . ? C63 C68 H68A 119.5 . . ? C70 O3 H3B 109.5 . . ? C70 C69 H69A 109.5 . . ? C70 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C70 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C69 C70 O3 109.6(10) . . ? C69 C70 H70A 109.7 . . ? O3 C70 H70A 109.7 . . ? C69 C70 H70B 109.7 . . ? O3 C70 H70B 109.7 . . ? H70A C70 H70B 108.2 . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.914 _refine_diff_density_min -0.548 _refine_diff_density_rms 0.107