#------------------------------------------------------------------------------ #$Date: 2016-03-26 11:48:58 +0000 (Sat, 26 Mar 2016) $ #$Revision: 180236 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112279.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7112279 loop_ _publ_author_name 'Giedyk, M.' 'Fedosov, S. N.' 'Gryko, D.' _publ_section_title ; An amphiphilic, catalytically active, vitamin B12 derivative. ; _journal_issue 36 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 4674 _journal_page_last 4676 _journal_paper_doi 10.1039/c4cc01064g _journal_volume 50 _journal_year 2014 _chemical_absolute_configuration syn _chemical_formula_sum 'C207 H282 Co3 N24 O61 P3' _chemical_formula_weight 4352.25 _chemical_name_systematic ; ? ; _space_group_crystal_system trigonal _space_group_IT_number 146 _space_group_name_Hall 'R 3' _space_group_name_H-M_alt 'R 3 :H' _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 39.7853(10) _cell_length_b 39.7853(10) _cell_length_c 14.0608(4) _cell_measurement_reflns_used 9857 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 67.10 _cell_measurement_theta_min 4.06 _cell_volume 19274.6(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0392 _diffrn_reflns_av_unetI/netI 0.0604 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 34653 _diffrn_reflns_point_group_measured_fraction_full 0.695 _diffrn_reflns_point_group_measured_fraction_max 0.696 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 67.636 _diffrn_reflns_theta_min 4.058 _exptl_absorpt_coefficient_mu 2.293 _exptl_absorpt_correction_T_max 0.7530 _exptl_absorpt_correction_T_min 0.6278 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour red-violet _exptl_crystal_density_diffrn 1.125 _exptl_crystal_density_meas ? _exptl_crystal_F_000 6918 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.724 _refine_diff_density_min -0.637 _refine_diff_density_rms 0.074 _refine_ls_abs_structure_details ; Absolute configuration was assigned on the basis of known confuguration of vitamin B(12), that was used as a substrate. ; _refine_ls_abs_structure_Flack -0.030(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 906 _refine_ls_number_reflns 10781 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0570 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+34.5766P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1518 _refine_ls_wR_factor_ref 0.1557 _reflns_Friedel_coverage 0.412 _reflns_Friedel_fraction_full 0.406 _reflns_Friedel_fraction_max 0.406 _reflns_number_gt 9802 _reflns_number_total 10781 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4cc01064g2.cif _cod_data_source_block shelx _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 19274.6(11) _cod_database_code 7112279 #BEGIN Tags that were not found in dictionaries: _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelxl_version_number 2013-4 _shelx_res_file ; TITL MG3_174_c_0m in R3 CELL 1.54178 39.7853 39.7853 14.0608 90.000 90.000 120.000 ZERR 3.00 0.0010 0.0010 0.0004 0.000 0.000 0.000 LATT -3 SYMM - Y, X - Y, Z SYMM - X + Y, - X, Z SFAC C H N O P CO UNIT 621 846 72 183 9 9 MERG 2 HTAB C3 O28 EQIV $1 -y+4/3, x-y+2/3, z-1/3 HTAB C10 N2L_$1 EQIV $2 -y+1, x-y, z HTAB C18 OP4_$2 HTAB C20 OP4_$2 HTAB C20 NB3 HTAB C26 O62 HTAB C42 N2L_$1 HTAB C56 OR7 EQIV $3 x, y, z+1 HTAB C69 O33_$3 HTAB N59 OP3_$2 HTAB OR7 OP5_$2 HTAB OR8 OP4 FMAP 2 PLAN 10 ACTA HTAB 2.00000 BOND $H CONF L.S. 20 TEMP -173.03 WGHT 0.096700 34.576599 FVAR 0.42810 0.46735 0.41780 O1S 4 0.666667 0.333333 0.939774 10.33333 0.02957 0.02957 = 0.02028 0.00000 0.00000 0.01478 MOLE 1 C1 1 0.562999 0.459790 0.889392 11.00000 0.02344 0.01573 = 0.01335 0.00310 0.00047 0.00477 C1L 1 0.611102 0.564312 0.881781 11.00000 0.02237 0.02194 = 0.01283 0.00182 -0.00326 0.00929 C2 1 0.517631 0.442785 0.878027 11.00000 0.02231 0.02888 = 0.02713 0.00454 0.00089 0.00658 C3 1 0.514215 0.452196 0.772969 11.00000 0.02516 0.02755 = 0.02679 0.00400 -0.00323 0.00637 AFIX 13 H3 2 0.493270 0.459063 0.768887 11.00000 -1.20000 AFIX 0 C4 1 0.552527 0.488745 0.757326 11.00000 0.02141 0.02834 = 0.01738 -0.00070 -0.00187 0.00985 C5 1 0.558928 0.516170 0.681989 11.00000 0.02359 0.02859 = 0.01939 0.00042 -0.00433 0.00824 C6 1 0.595417 0.545209 0.659485 11.00000 0.02450 0.02886 = 0.01679 0.00322 0.00015 0.01513 C7 1 0.606453 0.573913 0.576605 11.00000 0.03009 0.02868 = 0.01848 0.00445 -0.00041 0.01580 C8 1 0.651077 0.590968 0.571187 11.00000 0.02598 0.02285 = 0.01622 0.00735 0.00179 0.01225 AFIX 13 H8 2 0.664270 0.619662 0.561017 11.00000 -1.20000 AFIX 0 C9 1 0.660380 0.582448 0.669751 11.00000 0.02644 0.01995 = 0.01450 0.00261 0.00245 0.01249 C10 1 0.696414 0.602302 0.709251 11.00000 0.02523 0.01963 = 0.01668 0.00187 0.00502 0.01062 AFIX 43 H10 2 0.716187 0.622143 0.671518 11.00000 -1.20000 AFIX 0 C11 1 0.707230 0.596539 0.798944 11.00000 0.02271 0.02026 = 0.01987 -0.00049 0.00009 0.01136 C12 1 0.748868 0.618810 0.833418 11.00000 0.01969 0.02754 = 0.02286 0.00613 -0.00110 0.00940 C13 1 0.746449 0.602055 0.933543 11.00000 0.02090 0.01950 = 0.01901 -0.00025 -0.00267 0.00770 AFIX 13 H13 2 0.754902 0.623335 0.981509 11.00000 -1.20000 AFIX 0 C14 1 0.703016 0.573158 0.946800 11.00000 0.02425 0.01800 = 0.01706 0.00034 -0.00338 0.01291 C15 1 0.686776 0.552091 1.027361 11.00000 0.02207 0.01956 = 0.01538 -0.00513 -0.00354 0.00870 C16 1 0.646714 0.520469 1.030095 11.00000 0.02265 0.01463 = 0.01466 0.00196 0.00102 0.01101 C17 1 0.625711 0.494827 1.115814 11.00000 0.02651 0.02012 = 0.01350 0.00160 0.00284 0.01442 C18 1 0.589762 0.461567 1.065945 11.00000 0.02189 0.01720 = 0.01568 0.00120 0.00189 0.01071 AFIX 13 H18 2 0.599159 0.444853 1.036671 11.00000 -1.20000 AFIX 0 C19 1 0.583019 0.482073 0.982360 11.00000 0.02456 0.01718 = 0.01360 0.00076 0.00045 0.00992 AFIX 13 H19 2 0.569563 0.496024 1.005750 11.00000 -1.20000 AFIX 0 C20 1 0.576548 0.431136 0.864885 11.00000 0.03466 0.02182 = 0.01650 -0.00172 -0.00458 0.01288 AFIX 33 H20A 2 0.563863 0.417349 0.806167 11.00000 -1.50000 H20B 2 0.569739 0.412409 0.916846 11.00000 -1.50000 H20C 2 0.604753 0.445226 0.855887 11.00000 -1.50000 AFIX 0 C25 1 0.493762 0.399605 0.902564 11.00000 0.03451 0.02838 = 0.03173 0.00918 0.00048 0.00139 AFIX 137 H25A 2 0.498930 0.395591 0.968510 11.00000 -1.50000 H25B 2 0.500982 0.384783 0.859848 11.00000 -1.50000 H25C 2 0.466084 0.390782 0.895053 11.00000 -1.50000 AFIX 0 C26 1 0.504138 0.465625 0.940615 11.00000 0.02275 0.04220 = 0.03107 0.00381 0.00009 0.01208 AFIX 23 H26A 2 0.509475 0.462658 1.007936 11.00000 -1.20000 H26B 2 0.519890 0.493506 0.924382 11.00000 -1.20000 AFIX 0 C27 1 0.461739 0.453551 0.931298 11.00000 0.03161 0.06987 = 0.05837 -0.02231 -0.00707 0.02390 C30 1 0.506729 0.422141 0.694762 11.00000 0.03831 0.03668 = 0.02603 0.00078 -0.00699 0.00656 AFIX 23 H30A 2 0.517788 0.435995 0.634196 11.00000 -1.20000 H30B 2 0.520515 0.408031 0.711622 11.00000 -1.20000 AFIX 0 C31 1 0.463500 0.392489 0.679525 11.00000 0.04298 0.04433 = 0.03651 -0.00119 -0.00724 -0.00375 AFIX 23 H31A 2 0.455134 0.371792 0.728041 11.00000 -1.20000 H31B 2 0.448173 0.405596 0.689143 11.00000 -1.20000 AFIX 0 C32 1 0.454878 0.374473 0.583626 11.00000 0.06604 0.03202 = 0.04291 0.00674 -0.01204 -0.00300 C35 1 0.522943 0.511472 0.633373 11.00000 0.02530 0.04733 = 0.03765 0.01922 -0.00435 0.01157 AFIX 137 H35A 2 0.528258 0.536520 0.607404 11.00000 -1.50000 H35B 2 0.501704 0.502290 0.679551 11.00000 -1.50000 H35C 2 0.515534 0.492559 0.581639 11.00000 -1.50000 AFIX 0 C36 1 0.585174 0.555682 0.483506 11.00000 0.03026 0.03883 = 0.02133 0.00591 -0.00505 0.01506 AFIX 137 H36A 2 0.582474 0.529956 0.475963 11.00000 -1.50000 H36B 2 0.600035 0.572243 0.429988 11.00000 -1.50000 H36C 2 0.559389 0.553173 0.484953 11.00000 -1.50000 AFIX 0 C37 1 0.598668 0.606442 0.614576 11.00000 0.03525 0.04125 = 0.02611 0.00918 0.00493 0.02712 AFIX 23 H37A 2 0.570251 0.595505 0.619349 11.00000 -1.20000 H37B 2 0.609437 0.613525 0.679674 11.00000 -1.20000 AFIX 0 C38 1 0.615297 0.643098 0.555629 11.00000 0.02873 0.03648 = 0.03162 0.00821 0.00351 0.02119 C41 1 0.663927 0.572259 0.493797 11.00000 0.03296 0.02786 = 0.01611 0.00386 0.00026 0.01330 AFIX 23 H41A 2 0.648210 0.543697 0.500309 11.00000 -1.20000 H41B 2 0.658087 0.579181 0.430733 11.00000 -1.20000 AFIX 0 C42 1 0.706724 0.583991 0.496300 11.00000 0.03409 0.03133 = 0.01993 -0.00526 -0.00067 0.01635 AFIX 23 H42A 2 0.722714 0.612659 0.497130 11.00000 -1.20000 H42B 2 0.712115 0.574055 0.555506 11.00000 -1.20000 AFIX 0 C43 1 0.718034 0.568609 0.412537 11.00000 0.03619 0.03479 = 0.01845 -0.00265 0.00263 0.01740 C46 1 0.772951 0.610463 0.760429 11.00000 0.03357 0.07603 = 0.03032 0.00756 0.00522 0.03235 AFIX 33 H46A 2 0.800316 0.624209 0.779434 11.00000 -1.50000 H46B 2 0.770360 0.619400 0.697348 11.00000 -1.50000 H46C 2 0.763411 0.582500 0.758330 11.00000 -1.50000 AFIX 0 C47 1 0.763272 0.661806 0.836905 11.00000 0.03429 0.02654 = 0.05593 0.00868 -0.02181 0.00313 AFIX 33 H47A 2 0.790265 0.675589 0.858853 11.00000 -1.50000 H47B 2 0.747140 0.666773 0.880897 11.00000 -1.50000 H47C 2 0.761764 0.670981 0.773228 11.00000 -1.50000 AFIX 0 C48 1 0.770744 0.581469 0.947006 11.00000 0.02939 0.03491 = 0.03220 0.00140 -0.00324 0.01772 AFIX 23 H48A 2 0.761960 0.565635 1.005708 11.00000 -1.20000 H48B 2 0.765507 0.563588 0.892899 11.00000 -1.20000 AFIX 0 C49 1 0.814224 0.609077 0.953625 11.00000 0.03101 0.04627 = 0.04124 -0.00971 -0.00321 0.02171 AFIX 23 H49A 2 0.827887 0.596145 0.926995 11.00000 -1.20000 H49B 2 0.821103 0.632255 0.914204 11.00000 -1.20000 AFIX 0 C50 1 0.828290 0.621983 1.054021 11.00000 0.03292 0.03245 = 0.04115 -0.00803 -0.00747 0.01578 C53 1 0.710662 0.562478 1.117053 11.00000 0.02890 0.02252 = 0.01569 -0.00205 -0.00631 0.00682 AFIX 137 H53A 2 0.722750 0.546306 1.122404 11.00000 -1.50000 H53B 2 0.693871 0.557993 1.172210 11.00000 -1.50000 H53C 2 0.730895 0.589889 1.114864 11.00000 -1.50000 AFIX 0 C54 1 0.615110 0.518633 1.184383 11.00000 0.02829 0.02315 = 0.01584 -0.00005 0.00471 0.01614 AFIX 33 H54A 2 0.600807 0.528836 1.149485 11.00000 -1.50000 H54B 2 0.638915 0.540244 1.210850 11.00000 -1.50000 H54C 2 0.598908 0.501866 1.236153 11.00000 -1.50000 AFIX 0 C55 1 0.647788 0.479113 1.172251 11.00000 0.02708 0.01843 = 0.01175 -0.00065 -0.00335 0.01326 AFIX 23 H55A 2 0.629606 0.459352 1.217646 11.00000 -1.20000 H55B 2 0.668317 0.500618 1.209872 11.00000 -1.20000 AFIX 0 C56 1 0.666669 0.460843 1.111527 11.00000 0.02876 0.01941 = 0.02069 -0.00487 -0.00179 0.01483 AFIX 23 H56A 2 0.646496 0.435054 1.088299 11.00000 -1.20000 H56B 2 0.679636 0.477492 1.055666 11.00000 -1.20000 AFIX 0 C57 1 0.696030 0.456645 1.170760 11.00000 0.02501 0.02301 = 0.02028 -0.00353 0.00021 0.01281 C60 1 0.555500 0.434058 1.130783 11.00000 0.02454 0.02261 = 0.02091 0.00630 0.00182 0.01026 AFIX 23 H60A 2 0.535982 0.412895 1.090425 11.00000 -1.20000 H60B 2 0.565329 0.422069 1.176497 11.00000 -1.20000 AFIX 0 C61 1 0.534716 0.450554 1.187093 11.00000 0.02368 0.03122 = 0.02227 0.00514 0.00375 0.01008 PART 1 C64 1 0.415261 0.472351 0.984399 21.00000 0.12049 AFIX 137 H64A 2 0.396663 0.444431 0.982229 21.00000 -1.50000 H64B 2 0.411230 0.485019 0.929318 21.00000 -1.50000 H64C 2 0.411404 0.483321 1.043020 21.00000 -1.50000 AFIX 0 PART 2 C64' 1 0.410242 0.450438 1.023366 -21.00000 0.08017 AFIX 137 H64D 2 0.406380 0.465361 0.973426 -21.00000 -1.50000 H64E 2 0.404823 0.457814 1.085553 -21.00000 -1.50000 H64F 2 0.392618 0.422661 1.012730 -21.00000 -1.50000 AFIX 0 PART 0 C65 1 0.409082 0.324310 0.488126 11.00000 0.09780 0.07761 = 0.05666 -0.00328 -0.02782 -0.02731 AFIX 137 H65A 2 0.413103 0.343945 0.440442 11.00000 -1.50000 H65B 2 0.381554 0.304381 0.489901 11.00000 -1.50000 H65C 2 0.424604 0.312292 0.471417 11.00000 -1.50000 AFIX 0 C66 1 0.631565 0.670580 0.402835 11.00000 0.04050 0.03834 = 0.03333 0.01454 0.00665 0.02341 AFIX 33 H66A 2 0.630706 0.662462 0.336653 11.00000 -1.50000 H66B 2 0.658508 0.688707 0.420872 11.00000 -1.50000 H66C 2 0.616092 0.683381 0.409405 11.00000 -1.50000 AFIX 0 C67 1 0.769955 0.566744 0.335689 11.00000 0.03748 0.06651 = 0.04583 -0.02790 0.00673 0.02446 AFIX 33 H67A 2 0.797872 0.576820 0.343259 11.00000 -1.50000 H67B 2 0.765155 0.575802 0.275123 11.00000 -1.50000 H67C 2 0.756268 0.538308 0.336235 11.00000 -1.50000 AFIX 0 C68 1 0.879535 0.641025 1.161137 11.00000 0.04835 0.08661 = 0.05653 -0.01475 -0.01686 0.04234 AFIX 33 H68A 2 0.905674 0.644429 1.163801 11.00000 -1.50000 H68B 2 0.862977 0.621714 1.208433 11.00000 -1.50000 H68C 2 0.880882 0.665825 1.174790 11.00000 -1.50000 AFIX 0 C69 1 0.508670 0.451360 1.337736 11.00000 0.05886 0.07646 = 0.02720 0.00871 0.02176 0.04250 AFIX 33 H69A 2 0.506470 0.441080 1.402187 11.00000 -1.50000 H69B 2 0.482667 0.442046 1.311487 11.00000 -1.50000 H69C 2 0.522723 0.479788 1.339899 11.00000 -1.50000 AFIX 0 B2 1 0.682116 0.499972 0.814056 11.00000 0.02736 0.01878 = 0.01437 0.00215 0.00138 0.01170 AFIX 43 H102 2 0.690757 0.507930 0.877385 11.00000 -1.20000 AFIX 0 B4 1 0.622130 0.479058 0.612471 11.00000 0.03484 0.02657 = 0.02355 -0.00309 -0.00509 0.01319 AFIX 43 H104 2 0.601456 0.484125 0.622414 11.00000 -1.20000 AFIX 0 B5 1 0.626107 0.464345 0.525946 11.00000 0.05688 0.04003 = 0.01446 -0.00427 -0.00643 0.02779 B6 1 0.656332 0.456227 0.511638 11.00000 0.06409 0.04642 = 0.01544 -0.00831 -0.00542 0.03186 B7 1 0.682334 0.461867 0.584415 11.00000 0.05193 0.04358 = 0.02027 -0.00306 0.00505 0.03364 AFIX 43 H107 2 0.702527 0.456007 0.575590 11.00000 -1.20000 AFIX 0 B8 1 0.677803 0.476369 0.670544 11.00000 0.03064 0.02580 = 0.01115 0.00006 0.00054 0.01491 B9 1 0.648875 0.486140 0.683594 11.00000 0.03129 0.02120 = 0.01306 -0.00017 0.00204 0.01290 B10 1 0.597281 0.456866 0.447058 11.00000 0.07161 0.06615 = 0.02535 -0.01987 -0.02196 0.04392 AFIX 137 H11A 2 0.576202 0.460425 0.471515 11.00000 -1.50000 H11B 2 0.586591 0.430224 0.423813 11.00000 -1.50000 H11C 2 0.610396 0.475108 0.394791 11.00000 -1.50000 AFIX 0 B11 1 0.662665 0.443230 0.416219 11.00000 0.10460 0.07877 = 0.02086 -0.01906 -0.00391 0.06019 AFIX 137 H11D 2 0.684505 0.465091 0.384044 11.00000 -1.50000 H11E 2 0.639184 0.433937 0.377503 11.00000 -1.50000 H11F 2 0.668434 0.422191 0.424924 11.00000 -1.50000 AFIX 0 R1 1 0.725646 0.472431 0.780881 11.00000 0.02735 0.02977 = 0.02254 0.00131 0.00149 0.01853 AFIX 13 H201 2 0.735025 0.465536 0.722101 11.00000 -1.20000 AFIX 0 R2 1 0.707273 0.437351 0.847964 11.00000 0.02269 0.02206 = 0.01778 -0.00063 -0.00229 0.01128 AFIX 13 H202 2 0.695724 0.412213 0.812535 11.00000 -1.20000 AFIX 0 R3 1 0.743235 0.444956 0.905183 11.00000 0.02366 0.02161 = 0.02004 0.00250 0.00208 0.01243 AFIX 13 H203 2 0.758795 0.435912 0.868605 11.00000 -1.20000 AFIX 0 R4 1 0.765766 0.488825 0.914750 11.00000 0.02522 0.02441 = 0.02625 0.00157 0.00029 0.01235 AFIX 13 H204 2 0.756131 0.496937 0.970982 11.00000 -1.20000 AFIX 0 R5 1 0.809539 0.506367 0.921285 11.00000 0.02514 0.03080 = 0.04840 0.00415 -0.00626 0.00914 AFIX 23 H20D 2 0.818266 0.495293 0.870375 11.00000 -1.20000 H20E 2 0.822219 0.534725 0.910764 11.00000 -1.20000 AFIX 0 PR1 1 0.712844 0.414612 1.256150 11.00000 0.03210 0.03843 = 0.02109 0.00031 -0.00096 0.02444 AFIX 23 H40A 2 0.698438 0.388209 1.283713 11.00000 -1.20000 H40B 2 0.721585 0.433443 1.309295 11.00000 -1.20000 AFIX 0 PR2 1 0.748434 0.419089 1.203090 11.00000 0.02722 0.03372 = 0.02283 -0.00356 -0.00479 0.01987 AFIX 13 H402 2 0.762535 0.445128 1.171826 11.00000 -1.20000 AFIX 0 PR3 1 0.775442 0.414354 1.272127 11.00000 0.04246 0.06238 = 0.03530 -0.00654 -0.00699 0.03920 AFIX 33 H40C 2 0.798138 0.417272 1.237550 11.00000 -1.50000 H40D 2 0.761595 0.388538 1.301261 11.00000 -1.50000 H40E 2 0.783913 0.434215 1.321847 11.00000 -1.50000 AFIX 0 N2L 3 0.597983 0.582808 0.909101 11.00000 0.03459 0.03460 = 0.02446 -0.00550 -0.00416 0.02101 N21 3 0.578622 0.492190 0.816941 11.00000 0.02164 0.02197 = 0.01380 0.00129 0.00043 0.01081 N22 3 0.628544 0.553159 0.710216 11.00000 0.02273 0.02223 = 0.01883 0.00124 0.00194 0.01134 N23 3 0.683489 0.571179 0.862928 11.00000 0.02134 0.01782 = 0.01466 0.00033 -0.00002 0.01018 N24 3 0.623769 0.511018 0.956514 11.00000 0.01816 0.01573 = 0.01893 -0.00104 -0.00133 0.01068 N59 3 0.687185 0.420697 1.196307 11.00000 0.02825 0.02658 = 0.02338 -0.00216 -0.00156 0.01810 AFIX 43 H59 2 0.665444 0.400651 1.176190 11.00000 -1.20000 AFIX 0 NB1 3 0.698258 0.485252 0.754606 11.00000 0.02769 0.02824 = 0.01562 0.00176 0.00281 0.01847 NB3 3 0.653295 0.502103 0.775103 11.00000 0.02292 0.01591 = 0.01068 -0.00180 0.00086 0.00879 O28 4 0.439333 0.436621 0.871038 11.00000 0.03237 0.11914 = 0.05397 -0.01012 -0.00743 0.03349 PART 1 O29 4 0.454460 0.478689 0.982372 31.00000 0.09324 PART 2 O29' 4 0.449650 0.458463 1.021006 -31.00000 0.06999 PART 0 O33 4 0.474475 0.387380 0.515423 11.00000 0.10611 0.06040 = 0.03735 0.00080 -0.00937 -0.01292 O34 4 0.420800 0.342376 0.580019 11.00000 0.08473 0.06139 = 0.04910 -0.00168 -0.01539 -0.01603 O39 4 0.626125 0.674693 0.590512 11.00000 0.07255 0.03773 = 0.03825 0.00796 0.00390 0.03082 O40 4 0.615943 0.636999 0.464039 11.00000 0.04726 0.03626 = 0.02630 0.01083 0.00427 0.02192 O44 4 0.696117 0.548309 0.351170 11.00000 0.04627 0.06671 = 0.02577 -0.01905 -0.00704 0.02998 O45 4 0.755956 0.580552 0.413560 11.00000 0.03744 0.05971 = 0.03928 -0.02391 0.00188 0.02236 O51 4 0.809754 0.627809 1.114139 11.00000 0.03961 0.05724 = 0.04460 -0.01860 -0.00568 0.03093 O52 4 0.863620 0.628073 1.068487 11.00000 0.03635 0.06612 = 0.04527 -0.01536 -0.01156 0.02997 O58 4 0.725792 0.485451 1.198611 11.00000 0.02867 0.02950 = 0.03648 -0.00850 -0.00697 0.01459 O62 4 0.522749 0.470693 1.158265 11.00000 0.04524 0.04716 = 0.02698 0.01030 0.00992 0.03155 O63 4 0.529816 0.438157 1.277409 11.00000 0.04141 0.04726 = 0.02018 0.01041 0.01071 0.02272 OR6 4 0.757711 0.502968 0.829307 11.00000 0.02221 0.02498 = 0.03586 0.00836 0.00137 0.01078 OR7 4 0.679880 0.439842 0.906006 11.00000 0.02095 0.02371 = 0.02180 0.00304 0.00421 0.01211 AFIX 147 H207 2 0.662797 0.417453 0.922776 11.00000 -1.50000 AFIX 0 OR8 4 0.821372 0.499264 1.010999 11.00000 0.03081 0.03791 = 0.04492 -0.00798 -0.00978 0.01720 AFIX 147 H208 2 0.812783 0.475342 1.017465 11.00000 -1.20000 AFIX 0 OP2 4 0.732403 0.425921 0.995710 11.00000 0.02562 0.02344 = 0.01922 0.00035 0.00204 0.01566 OP3 4 0.734348 0.388721 1.131773 11.00000 0.02786 0.02834 = 0.02296 0.00079 -0.00157 0.01946 OP4 4 0.793279 0.422930 1.025464 11.00000 0.02779 0.03461 = 0.02711 -0.00265 -0.00034 0.02077 OP5 4 0.730810 0.362278 0.971909 11.00000 0.03329 0.02660 = 0.03407 -0.00440 -0.00273 0.01988 P1 5 0.750370 0.399348 1.026153 11.00000 0.02565 0.02473 = 0.02121 -0.00136 -0.00118 0.01787 CO1 6 0.629998 0.533095 0.833412 11.00000 0.02125 0.01785 = 0.01293 0.00130 0.00025 0.00978 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM MG3_174_c_0m in R3 REM R1 = 0.0570 for 9802 Fo > 4sig(Fo) and 0.0614 for all 10781 data REM 906 parameters refined using 1 restraints END WGHT 0.0967 34.5332 REM Instructions for potential hydrogen bonds HTAB C3 O28 HTAB C10 N2L_$1 HTAB C18 OP4_$2 HTAB C20 OP4_$2 HTAB C20 NB3 HTAB C26 O62 HTAB C42 N2L_$1 HTAB C56 OR7 HTAB C69 O33_$3 HTAB N59 OP3_$2 HTAB OR7 OP5_$2 HTAB OR8 OP4 REM Highest difference peak 0.724, deepest hole -0.637, 1-sigma level 0.074 Q1 1 0.6667 0.3333 0.7525 10.33333 0.05 0.72 Q2 1 0.8012 0.5385 1.1417 11.00000 0.05 0.61 Q3 1 0.4483 0.4366 1.0254 11.00000 0.05 0.56 Q4 1 0.4508 0.3023 0.3006 11.00000 0.05 0.46 Q5 1 0.4656 0.4965 0.9337 11.00000 0.05 0.45 Q6 1 0.4395 0.4251 0.9939 11.00000 0.05 0.43 Q7 1 0.6511 0.5583 0.8319 11.00000 0.05 0.40 Q8 1 0.4474 0.3534 1.1963 11.00000 0.05 0.39 Q9 1 0.6667 0.3333 0.5945 10.33333 0.05 0.38 Q10 1 0.7001 0.3718 0.5514 11.00000 0.05 0.38 ; _shelx_res_checksum 48420 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1S O 0.6667 0.3333 0.9398(4) 0.0265(13) Uani 1 3 d S T P . . C1 C 0.56300(14) 0.45979(13) 0.8894(3) 0.0197(9) Uani 1 1 d . . . . . C1L C 0.61110(13) 0.56431(13) 0.8818(3) 0.0198(9) Uani 1 1 d . . . . . C2 C 0.51763(15) 0.44279(15) 0.8780(4) 0.0289(11) Uani 1 1 d . . . . . C3 C 0.51422(15) 0.45220(15) 0.7730(4) 0.0295(11) Uani 1 1 d . . . . . H3 H 0.4933 0.4591 0.7689 0.035 Uiso 1 1 calc R U . . . C4 C 0.55253(14) 0.48875(15) 0.7573(4) 0.0235(10) Uani 1 1 d . . . . . C5 C 0.55893(15) 0.51617(15) 0.6820(4) 0.0260(10) Uani 1 1 d . . . . . C6 C 0.59542(14) 0.54521(15) 0.6595(4) 0.0226(10) Uani 1 1 d . . . . . C7 C 0.60645(15) 0.57391(15) 0.5766(4) 0.0253(10) Uani 1 1 d . . . . . C8 C 0.65108(14) 0.59097(14) 0.5712(3) 0.0217(10) Uani 1 1 d . . . . . H8 H 0.6643 0.6197 0.5610 0.026 Uiso 1 1 calc R U . . . C9 C 0.66038(14) 0.58245(13) 0.6698(3) 0.0199(9) Uani 1 1 d . . . . . C10 C 0.69641(14) 0.60230(13) 0.7093(3) 0.0208(9) Uani 1 1 d . . . . . H10 H 0.7162 0.6221 0.6715 0.025 Uiso 1 1 calc R U . . . C11 C 0.70723(14) 0.59654(13) 0.7989(4) 0.0207(9) Uani 1 1 d . . . . . C12 C 0.74887(14) 0.61881(15) 0.8334(4) 0.0244(10) Uani 1 1 d . . . . . C13 C 0.74645(14) 0.60206(13) 0.9335(4) 0.0209(9) Uani 1 1 d . . . . . H13 H 0.7549 0.6233 0.9815 0.025 Uiso 1 1 calc R U . . . C14 C 0.70302(13) 0.57316(13) 0.9468(3) 0.0187(9) Uani 1 1 d . . . . . C15 C 0.68678(14) 0.55209(13) 1.0274(3) 0.0198(9) Uani 1 1 d . . . . . C16 C 0.64671(13) 0.52047(12) 1.0301(3) 0.0166(9) Uani 1 1 d . . . . . C17 C 0.62571(14) 0.49483(13) 1.1158(3) 0.0188(9) Uani 1 1 d . . . . . C18 C 0.58976(13) 0.46157(13) 1.0659(3) 0.0178(9) Uani 1 1 d . . . . . H18 H 0.5992 0.4449 1.0367 0.021 Uiso 1 1 calc R U . . . C19 C 0.58302(13) 0.48207(13) 0.9824(3) 0.0187(9) Uani 1 1 d . . . . . H19 H 0.5696 0.4960 1.0058 0.022 Uiso 1 1 calc R U . . . C20 C 0.57655(15) 0.43114(14) 0.8649(4) 0.0249(10) Uani 1 1 d . . . . . H20A H 0.5639 0.4173 0.8062 0.037 Uiso 1 1 calc R U . . . H20B H 0.5697 0.4124 0.9168 0.037 Uiso 1 1 calc R U . . . H20C H 0.6048 0.4452 0.8559 0.037 Uiso 1 1 calc R U . . . C25 C 0.49376(18) 0.39960(17) 0.9026(5) 0.0379(13) Uani 1 1 d . . . . . H25A H 0.4989 0.3956 0.9685 0.057 Uiso 1 1 calc R U . . . H25B H 0.5010 0.3848 0.8598 0.057 Uiso 1 1 calc R U . . . H25C H 0.4661 0.3908 0.8951 0.057 Uiso 1 1 calc R U . . . C26 C 0.50414(15) 0.46563(18) 0.9406(4) 0.0339(12) Uani 1 1 d . . . . . H26A H 0.5095 0.4627 1.0079 0.041 Uiso 1 1 calc R U . . . H26B H 0.5199 0.4935 0.9244 0.041 Uiso 1 1 calc R U . . . C27 C 0.4617(2) 0.4536(2) 0.9313(6) 0.0539(19) Uani 1 1 d . . . . . C30 C 0.50673(18) 0.42214(18) 0.6948(4) 0.0391(13) Uani 1 1 d . . . . . H30A H 0.5178 0.4360 0.6342 0.047 Uiso 1 1 calc R U . . . H30B H 0.5205 0.4080 0.7116 0.047 Uiso 1 1 calc R U . . . C31 C 0.4635(2) 0.3925(2) 0.6795(5) 0.0526(18) Uani 1 1 d . . . . . H31A H 0.4551 0.3718 0.7280 0.063 Uiso 1 1 calc R U . . . H31B H 0.4482 0.4056 0.6891 0.063 Uiso 1 1 calc R U . . . C32 C 0.4549(3) 0.3745(2) 0.5836(6) 0.059(2) Uani 1 1 d . . . . . C35 C 0.52294(16) 0.51147(19) 0.6334(5) 0.0397(14) Uani 1 1 d . . . . . H35A H 0.5283 0.5365 0.6074 0.060 Uiso 1 1 calc R U . . . H35B H 0.5017 0.5023 0.6796 0.060 Uiso 1 1 calc R U . . . H35C H 0.5155 0.4926 0.5816 0.060 Uiso 1 1 calc R U . . . C36 C 0.58517(16) 0.55568(17) 0.4835(4) 0.0311(11) Uani 1 1 d . . . . . H36A H 0.5825 0.5300 0.4760 0.047 Uiso 1 1 calc R U . . . H36B H 0.6000 0.5722 0.4300 0.047 Uiso 1 1 calc R U . . . H36C H 0.5594 0.5532 0.4850 0.047 Uiso 1 1 calc R U . . . C37 C 0.59867(16) 0.60644(17) 0.6146(4) 0.0306(11) Uani 1 1 d . . . . . H37A H 0.5703 0.5955 0.6193 0.037 Uiso 1 1 calc R U . . . H37B H 0.6094 0.6135 0.6797 0.037 Uiso 1 1 calc R U . . . C38 C 0.61530(15) 0.64310(17) 0.5556(4) 0.0301(11) Uani 1 1 d . . . . . C41 C 0.66393(15) 0.57226(15) 0.4938(4) 0.0265(10) Uani 1 1 d . . . . . H41A H 0.6482 0.5437 0.5003 0.032 Uiso 1 1 calc R U . . . H41B H 0.6581 0.5792 0.4307 0.032 Uiso 1 1 calc R U . . . C42 C 0.70672(16) 0.58399(16) 0.4963(4) 0.0285(11) Uani 1 1 d . . . . . H42A H 0.7227 0.6127 0.4971 0.034 Uiso 1 1 calc R U . . . H42B H 0.7121 0.5741 0.5555 0.034 Uiso 1 1 calc R U . . . C43 C 0.71803(17) 0.56861(16) 0.4125(4) 0.0300(11) Uani 1 1 d . . . . . C46 C 0.77295(18) 0.6105(2) 0.7604(5) 0.0444(16) Uani 1 1 d . . . . . H46A H 0.8003 0.6242 0.7794 0.067 Uiso 1 1 calc R U . . . H46B H 0.7704 0.6194 0.6973 0.067 Uiso 1 1 calc R U . . . H46C H 0.7634 0.5825 0.7583 0.067 Uiso 1 1 calc R U . . . C47 C 0.76327(18) 0.66181(17) 0.8369(5) 0.0443(16) Uani 1 1 d . . . . . H47A H 0.7903 0.6756 0.8589 0.066 Uiso 1 1 calc R U . . . H47B H 0.7471 0.6668 0.8809 0.066 Uiso 1 1 calc R U . . . H47C H 0.7618 0.6710 0.7732 0.066 Uiso 1 1 calc R U . . . C48 C 0.77074(16) 0.58147(17) 0.9470(4) 0.0314(11) Uani 1 1 d . . . . . H48A H 0.7620 0.5656 1.0057 0.038 Uiso 1 1 calc R U . . . H48B H 0.7655 0.5636 0.8929 0.038 Uiso 1 1 calc R U . . . C49 C 0.81422(17) 0.60908(19) 0.9536(5) 0.0384(13) Uani 1 1 d . . . . . H49A H 0.8279 0.5961 0.9270 0.046 Uiso 1 1 calc R U . . . H49B H 0.8211 0.6323 0.9142 0.046 Uiso 1 1 calc R U . . . C50 C 0.82829(17) 0.62198(17) 1.0540(5) 0.0358(13) Uani 1 1 d . . . . . C53 C 0.71066(15) 0.56248(14) 1.1171(4) 0.0251(10) Uani 1 1 d . . . . . H53A H 0.7227 0.5463 1.1224 0.038 Uiso 1 1 calc R U . . . H53B H 0.6939 0.5580 1.1722 0.038 Uiso 1 1 calc R U . . . H53C H 0.7309 0.5899 1.1149 0.038 Uiso 1 1 calc R U . . . C54 C 0.61511(14) 0.51863(14) 1.1844(3) 0.0210(9) Uani 1 1 d . . . . . H54A H 0.6008 0.5288 1.1495 0.031 Uiso 1 1 calc R U . . . H54B H 0.6389 0.5402 1.2108 0.031 Uiso 1 1 calc R U . . . H54C H 0.5989 0.5019 1.2362 0.031 Uiso 1 1 calc R U . . . C55 C 0.64779(14) 0.47911(13) 1.1723(3) 0.0183(9) Uani 1 1 d . . . . . H55A H 0.6296 0.4594 1.2176 0.022 Uiso 1 1 calc R U . . . H55B H 0.6683 0.5006 1.2099 0.022 Uiso 1 1 calc R U . . . C56 C 0.66667(14) 0.46084(14) 1.1115(4) 0.0217(9) Uani 1 1 d . . . . . H56A H 0.6465 0.4351 1.0883 0.026 Uiso 1 1 calc R U . . . H56B H 0.6796 0.4775 1.0557 0.026 Uiso 1 1 calc R U . . . C57 C 0.69603(14) 0.45665(14) 1.1708(4) 0.0224(10) Uani 1 1 d . . . . . C60 C 0.55550(14) 0.43406(14) 1.1308(4) 0.0234(10) Uani 1 1 d . . . . . H60A H 0.5360 0.4129 1.0904 0.028 Uiso 1 1 calc R U . . . H60B H 0.5653 0.4221 1.1765 0.028 Uiso 1 1 calc R U . . . C61 C 0.53472(14) 0.45055(15) 1.1871(4) 0.0273(11) Uani 1 1 d . . . . . C64 C 0.4153(11) 0.4724(14) 0.984(3) 0.120(15) Uiso 0.47(5) 1 d . . P A 1 H64A H 0.3967 0.4444 0.9822 0.181 Uiso 0.47(5) 1 calc R U P A 1 H64B H 0.4112 0.4850 0.9293 0.181 Uiso 0.47(5) 1 calc R U P A 1 H64C H 0.4114 0.4833 1.0430 0.181 Uiso 0.47(5) 1 calc R U P A 1 C64' C 0.4102(6) 0.4504(7) 1.0234(18) 0.080(8) Uiso 0.53(5) 1 d . . P A 2 H64D H 0.4064 0.4654 0.9734 0.120 Uiso 0.53(5) 1 calc R U P A 2 H64E H 0.4048 0.4578 1.0856 0.120 Uiso 0.53(5) 1 calc R U P A 2 H64F H 0.3926 0.4227 1.0127 0.120 Uiso 0.53(5) 1 calc R U P A 2 C65 C 0.4091(4) 0.3243(3) 0.4881(8) 0.109(5) Uani 1 1 d . . . . . H65A H 0.4131 0.3439 0.4404 0.163 Uiso 1 1 calc R U . . . H65B H 0.3816 0.3044 0.4899 0.163 Uiso 1 1 calc R U . . . H65C H 0.4246 0.3123 0.4714 0.163 Uiso 1 1 calc R U . . . C66 C 0.63156(18) 0.67058(18) 0.4028(4) 0.0357(12) Uani 1 1 d . . . . . H66A H 0.6307 0.6625 0.3367 0.054 Uiso 1 1 calc R U . . . H66B H 0.6585 0.6887 0.4209 0.054 Uiso 1 1 calc R U . . . H66C H 0.6161 0.6834 0.4094 0.054 Uiso 1 1 calc R U . . . C67 C 0.7700(2) 0.5667(2) 0.3357(5) 0.0506(18) Uani 1 1 d . . . . . H67A H 0.7979 0.5768 0.3433 0.076 Uiso 1 1 calc R U . . . H67B H 0.7652 0.5758 0.2751 0.076 Uiso 1 1 calc R U . . . H67C H 0.7563 0.5383 0.3362 0.076 Uiso 1 1 calc R U . . . C68 C 0.8795(2) 0.6410(3) 1.1611(6) 0.060(2) Uani 1 1 d . . . . . H68A H 0.9057 0.6444 1.1638 0.090 Uiso 1 1 calc R U . . . H68B H 0.8630 0.6217 1.2084 0.090 Uiso 1 1 calc R U . . . H68C H 0.8809 0.6658 1.1748 0.090 Uiso 1 1 calc R U . . . C69 C 0.5087(2) 0.4514(3) 1.3377(5) 0.0503(17) Uani 1 1 d . . . . . H69A H 0.5065 0.4411 1.4022 0.075 Uiso 1 1 calc R U . . . H69B H 0.4827 0.4420 1.3115 0.075 Uiso 1 1 calc R U . . . H69C H 0.5227 0.4798 1.3399 0.075 Uiso 1 1 calc R U . . . B2 C 0.68212(14) 0.49997(13) 0.8141(3) 0.0201(9) Uani 1 1 d . . . . . H102 H 0.6908 0.5079 0.8774 0.024 Uiso 1 1 calc R U . . . B4 C 0.62213(17) 0.47906(15) 0.6125(4) 0.0293(11) Uani 1 1 d . . . . . H104 H 0.6015 0.4841 0.6224 0.035 Uiso 1 1 calc R U . . . B5 C 0.6261(2) 0.46434(18) 0.5259(4) 0.0355(13) Uani 1 1 d . . . . . B6 C 0.6563(2) 0.45623(19) 0.5116(4) 0.0401(14) Uani 1 1 d . . . . . B7 C 0.68233(19) 0.46187(18) 0.5844(4) 0.0343(12) Uani 1 1 d . . . . . H107 H 0.7025 0.4560 0.5756 0.041 Uiso 1 1 calc R U . . . B8 C 0.67780(15) 0.47637(14) 0.6705(3) 0.0222(9) Uani 1 1 d . . . . . B9 C 0.64887(15) 0.48614(13) 0.6836(3) 0.0220(10) Uani 1 1 d . . . . . B10 C 0.5973(2) 0.4569(2) 0.4471(5) 0.0502(17) Uani 1 1 d . . . . . H11A H 0.5762 0.4604 0.4715 0.075 Uiso 1 1 calc R U . . . H11B H 0.5866 0.4302 0.4238 0.075 Uiso 1 1 calc R U . . . H11C H 0.6104 0.4751 0.3948 0.075 Uiso 1 1 calc R U . . . B11 C 0.6627(3) 0.4432(3) 0.4162(5) 0.062(2) Uani 1 1 d . . . . . H11D H 0.6845 0.4651 0.3840 0.093 Uiso 1 1 calc R U . . . H11E H 0.6392 0.4339 0.3775 0.093 Uiso 1 1 calc R U . . . H11F H 0.6684 0.4222 0.4249 0.093 Uiso 1 1 calc R U . . . R1 C 0.72565(15) 0.47243(15) 0.7809(4) 0.0247(10) Uani 1 1 d . . . . . H201 H 0.7350 0.4655 0.7221 0.030 Uiso 1 1 calc R U . . . R2 C 0.70727(14) 0.43735(14) 0.8480(3) 0.0208(9) Uani 1 1 d . . . . . H202 H 0.6957 0.4122 0.8125 0.025 Uiso 1 1 calc R U . . . R3 C 0.74324(14) 0.44496(13) 0.9052(4) 0.0213(9) Uani 1 1 d . . . . . H203 H 0.7588 0.4359 0.8686 0.026 Uiso 1 1 calc R U . . . R4 C 0.76577(14) 0.48882(14) 0.9148(4) 0.0253(10) Uani 1 1 d . . . . . H204 H 0.7561 0.4969 0.9710 0.030 Uiso 1 1 calc R U . . . R5 C 0.80954(16) 0.50637(17) 0.9213(5) 0.0369(13) Uani 1 1 d . . . . . H20D H 0.8183 0.4953 0.8704 0.044 Uiso 1 1 calc R U . . . H20E H 0.8222 0.5347 0.9108 0.044 Uiso 1 1 calc R U . . . PR1 C 0.71284(15) 0.41461(16) 1.2561(4) 0.0275(11) Uani 1 1 d . . . . . H40A H 0.6984 0.3882 1.2837 0.033 Uiso 1 1 calc R U . . . H40B H 0.7216 0.4334 1.3093 0.033 Uiso 1 1 calc R U . . . PR2 C 0.74843(15) 0.41909(16) 1.2031(4) 0.0259(10) Uani 1 1 d . . . . . H402 H 0.7625 0.4451 1.1718 0.031 Uiso 1 1 calc R U . . . PR3 C 0.77544(19) 0.4144(2) 1.2721(5) 0.0409(14) Uani 1 1 d . . . . . H40C H 0.7981 0.4173 1.2376 0.061 Uiso 1 1 calc R U . . . H40D H 0.7616 0.3885 1.3013 0.061 Uiso 1 1 calc R U . . . H40E H 0.7839 0.4342 1.3218 0.061 Uiso 1 1 calc R U . . . N2L N 0.59798(13) 0.58281(14) 0.9091(3) 0.0296(9) Uani 1 1 d . . . . . N21 N 0.57862(11) 0.49219(11) 0.8169(3) 0.0192(8) Uani 1 1 d . . . . . N22 N 0.62854(12) 0.55316(12) 0.7102(3) 0.0212(8) Uani 1 1 d . . . . . N23 N 0.68349(11) 0.57118(11) 0.8629(3) 0.0178(7) Uani 1 1 d . . . . . N24 N 0.62377(11) 0.51102(10) 0.9565(3) 0.0166(7) Uani 1 1 d . . . . . N59 N 0.68718(12) 0.42070(12) 1.1963(3) 0.0241(9) Uani 1 1 d . . . . . H59 H 0.6654 0.4007 1.1762 0.029 Uiso 1 1 calc R U . . . NB1 N 0.69826(12) 0.48525(12) 0.7546(3) 0.0219(8) Uani 1 1 d . . . . . NB3 N 0.65329(11) 0.50210(11) 0.7751(3) 0.0169(7) Uani 1 1 d . . . . . O28 O 0.43933(15) 0.4366(2) 0.8710(4) 0.0704(18) Uani 1 1 d . . . . . O29 O 0.4545(6) 0.4787(7) 0.9824(17) 0.093(8) Uiso 0.42(3) 1 d . . P A 1 O29' O 0.4497(3) 0.4585(4) 1.0210(9) 0.070(5) Uiso 0.58(3) 1 d . . P A 2 O33 O 0.4745(2) 0.38738(19) 0.5154(4) 0.092(3) Uani 1 1 d . . . . . O34 O 0.4208(2) 0.34238(19) 0.5800(5) 0.088(3) Uani 1 1 d . . . . . O39 O 0.62612(16) 0.67469(13) 0.5905(3) 0.0481(11) Uani 1 1 d . . . . . O40 O 0.61594(13) 0.63700(12) 0.4640(3) 0.0361(9) Uani 1 1 d . . . . . O44 O 0.69612(14) 0.54831(15) 0.3512(3) 0.0455(11) Uani 1 1 d . . . . . O45 O 0.75596(13) 0.58055(15) 0.4136(3) 0.0463(11) Uani 1 1 d . . . . . O51 O 0.80975(13) 0.62781(15) 1.1141(3) 0.0442(11) Uani 1 1 d . . . . . O52 O 0.86362(13) 0.62807(16) 1.0685(4) 0.0473(11) Uani 1 1 d . . . . . O58 O 0.72579(11) 0.48545(11) 1.1986(3) 0.0315(8) Uani 1 1 d . . . . . O62 O 0.52275(12) 0.47069(13) 1.1583(3) 0.0360(9) Uani 1 1 d . . . . . O63 O 0.52982(12) 0.43816(13) 1.2774(3) 0.0360(9) Uani 1 1 d . . . . . OR6 O 0.75771(10) 0.50297(10) 0.8293(3) 0.0281(8) Uani 1 1 d . . . . . OR7 O 0.67988(9) 0.43984(10) 0.9060(2) 0.0217(7) Uani 1 1 d . . . . . H207 H 0.6628 0.4175 0.9228 0.033 Uiso 1 1 calc R U . . . OR8 O 0.82137(12) 0.49926(12) 1.0110(3) 0.0379(9) Uani 1 1 d . . . . . H208 H 0.8128 0.4753 1.0175 0.045 Uiso 1 1 calc R U . . . OP2 O 0.73240(10) 0.42592(9) 0.9957(2) 0.0212(7) Uani 1 1 d . . . . . OP3 O 0.73435(10) 0.38872(10) 1.1318(3) 0.0240(7) Uani 1 1 d . . . . . OP4 O 0.79328(11) 0.42293(11) 1.0255(3) 0.0275(8) Uani 1 1 d . . . . . OP5 O 0.73081(11) 0.36228(10) 0.9719(3) 0.0291(8) Uani 1 1 d . . . . . P1 P 0.75037(3) 0.39935(3) 1.02615(9) 0.0215(3) Uani 1 1 d . . . . . Co1 Co 0.63000(2) 0.53309(2) 0.83341(5) 0.01734(18) Uani 1 1 d . . . . . 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 O1S 0.0296(18) 0.0296(18) 0.020(3) 0.000 0.000 0.0148(9) C1 0.023(2) 0.016(2) 0.013(2) 0.0031(18) 0.0005(18) 0.0048(18) C1L 0.022(2) 0.022(2) 0.013(2) 0.0018(18) -0.0033(18) 0.0093(19) C2 0.022(2) 0.029(3) 0.027(3) 0.005(2) 0.001(2) 0.007(2) C3 0.025(2) 0.028(2) 0.027(3) 0.004(2) -0.003(2) 0.006(2) C4 0.021(2) 0.028(2) 0.017(2) -0.0007(19) -0.0019(19) 0.010(2) C5 0.024(2) 0.029(2) 0.019(2) 0.000(2) -0.004(2) 0.008(2) C6 0.025(2) 0.029(2) 0.017(2) 0.003(2) 0.0002(19) 0.015(2) C7 0.030(3) 0.029(2) 0.018(2) 0.004(2) 0.000(2) 0.016(2) C8 0.026(2) 0.023(2) 0.016(2) 0.0074(18) 0.0018(19) 0.0122(19) C9 0.026(2) 0.020(2) 0.014(2) 0.0026(18) 0.0024(18) 0.0125(19) C10 0.025(2) 0.020(2) 0.017(2) 0.0019(18) 0.0050(19) 0.0106(19) C11 0.023(2) 0.020(2) 0.020(2) -0.0005(18) 0.0001(19) 0.0114(18) C12 0.020(2) 0.028(2) 0.023(3) 0.006(2) -0.0011(19) 0.0094(19) C13 0.021(2) 0.020(2) 0.019(2) -0.0003(18) -0.0027(18) 0.0077(18) C14 0.024(2) 0.018(2) 0.017(2) 0.0003(18) -0.0034(19) 0.0129(18) C15 0.022(2) 0.020(2) 0.015(2) -0.0051(18) -0.0035(18) 0.0087(18) C16 0.023(2) 0.0146(19) 0.015(2) 0.0020(17) 0.0010(18) 0.0110(17) C17 0.027(2) 0.020(2) 0.013(2) 0.0016(18) 0.0028(18) 0.0144(19) C18 0.022(2) 0.0172(19) 0.016(2) 0.0012(17) 0.0019(18) 0.0107(18) C19 0.025(2) 0.017(2) 0.014(2) 0.0008(17) 0.0004(18) 0.0099(18) C20 0.035(3) 0.022(2) 0.017(2) -0.0017(19) -0.005(2) 0.013(2) C25 0.035(3) 0.028(3) 0.032(3) 0.009(2) 0.000(2) 0.001(2) C26 0.023(2) 0.042(3) 0.031(3) 0.004(2) 0.000(2) 0.012(2) C27 0.032(3) 0.070(5) 0.058(5) -0.022(4) -0.007(3) 0.024(3) C30 0.038(3) 0.037(3) 0.026(3) 0.001(2) -0.007(2) 0.007(2) C31 0.043(4) 0.044(4) 0.037(3) -0.001(3) -0.007(3) -0.004(3) C32 0.066(5) 0.032(3) 0.043(4) 0.007(3) -0.012(4) -0.003(3) C35 0.025(3) 0.047(3) 0.038(3) 0.019(3) -0.004(2) 0.012(2) C36 0.030(3) 0.039(3) 0.021(3) 0.006(2) -0.005(2) 0.015(2) C37 0.035(3) 0.041(3) 0.026(3) 0.009(2) 0.005(2) 0.027(2) C38 0.029(2) 0.036(3) 0.032(3) 0.008(2) 0.004(2) 0.021(2) C41 0.033(3) 0.028(2) 0.016(2) 0.004(2) 0.000(2) 0.013(2) C42 0.034(3) 0.031(3) 0.020(3) -0.005(2) -0.001(2) 0.016(2) C43 0.036(3) 0.035(3) 0.018(3) -0.003(2) 0.003(2) 0.017(2) C46 0.034(3) 0.076(5) 0.030(3) 0.008(3) 0.005(3) 0.032(3) C47 0.034(3) 0.027(3) 0.056(4) 0.009(3) -0.022(3) 0.003(2) C48 0.029(3) 0.035(3) 0.032(3) 0.001(2) -0.003(2) 0.018(2) C49 0.031(3) 0.046(3) 0.041(3) -0.010(3) -0.003(3) 0.022(3) C50 0.033(3) 0.032(3) 0.041(3) -0.008(3) -0.007(3) 0.016(2) C53 0.029(2) 0.023(2) 0.016(2) -0.0021(19) -0.006(2) 0.0068(19) C54 0.028(2) 0.023(2) 0.016(2) 0.0000(18) 0.0047(19) 0.0161(19) C55 0.027(2) 0.018(2) 0.012(2) -0.0007(17) -0.0033(18) 0.0133(18) C56 0.029(2) 0.019(2) 0.021(2) -0.0049(18) -0.002(2) 0.0148(19) C57 0.025(2) 0.023(2) 0.020(2) -0.0035(19) 0.0002(19) 0.013(2) C60 0.025(2) 0.023(2) 0.021(2) 0.0063(19) 0.0018(19) 0.0103(19) C61 0.024(2) 0.031(3) 0.022(3) 0.005(2) 0.004(2) 0.010(2) C65 0.098(8) 0.078(7) 0.057(6) -0.003(5) -0.028(6) -0.027(6) C66 0.040(3) 0.038(3) 0.033(3) 0.015(2) 0.007(2) 0.023(3) C67 0.037(3) 0.067(4) 0.046(4) -0.028(3) 0.007(3) 0.024(3) C68 0.048(4) 0.087(6) 0.057(5) -0.015(4) -0.017(4) 0.042(4) C69 0.059(4) 0.076(5) 0.027(3) 0.009(3) 0.022(3) 0.043(4) B2 0.027(2) 0.019(2) 0.014(2) 0.0021(18) 0.0014(18) 0.0117(18) B4 0.035(3) 0.027(2) 0.024(3) -0.003(2) -0.005(2) 0.013(2) B5 0.057(4) 0.040(3) 0.014(2) -0.004(2) -0.006(2) 0.028(3) B6 0.064(4) 0.046(3) 0.015(3) -0.008(2) -0.005(3) 0.032(3) B7 0.052(3) 0.044(3) 0.020(3) -0.003(2) 0.005(2) 0.034(3) B8 0.031(2) 0.026(2) 0.011(2) 0.0001(18) 0.0005(19) 0.015(2) B9 0.031(2) 0.021(2) 0.013(2) -0.0002(18) 0.0020(19) 0.0129(19) B10 0.072(5) 0.066(4) 0.025(3) -0.020(3) -0.022(3) 0.044(4) B11 0.105(7) 0.079(5) 0.021(3) -0.019(3) -0.004(4) 0.060(5) R1 0.027(2) 0.030(2) 0.023(2) 0.001(2) 0.001(2) 0.019(2) R2 0.023(2) 0.022(2) 0.018(2) -0.0006(19) -0.0023(19) 0.0113(18) R3 0.024(2) 0.022(2) 0.020(2) 0.0025(19) 0.0021(19) 0.0124(19) R4 0.025(2) 0.024(2) 0.026(3) 0.002(2) 0.000(2) 0.012(2) R5 0.025(3) 0.031(3) 0.048(4) 0.004(3) -0.006(2) 0.009(2) PR1 0.032(3) 0.038(3) 0.021(2) 0.000(2) -0.001(2) 0.024(2) PR2 0.027(2) 0.034(3) 0.023(2) -0.004(2) -0.005(2) 0.020(2) PR3 0.042(3) 0.062(4) 0.035(3) -0.007(3) -0.007(3) 0.039(3) N2L 0.035(2) 0.035(2) 0.024(2) -0.0055(19) -0.0042(19) 0.021(2) N21 0.0216(18) 0.0220(19) 0.0138(19) 0.0013(16) 0.0004(15) 0.0108(16) N22 0.0227(19) 0.0222(18) 0.019(2) 0.0012(16) 0.0019(16) 0.0113(16) N23 0.0213(18) 0.0178(17) 0.0147(19) 0.0003(15) 0.0000(15) 0.0102(15) N24 0.0182(17) 0.0157(16) 0.0189(19) -0.0010(15) -0.0013(15) 0.0107(15) N59 0.028(2) 0.027(2) 0.023(2) -0.0022(17) -0.0016(17) 0.0181(17) NB1 0.028(2) 0.028(2) 0.016(2) 0.0018(16) 0.0028(16) 0.0185(17) NB3 0.0229(18) 0.0159(17) 0.0107(18) -0.0018(14) 0.0009(15) 0.0088(15) O28 0.032(2) 0.119(5) 0.054(3) -0.010(3) -0.007(2) 0.033(3) O33 0.106(5) 0.060(4) 0.037(3) 0.001(3) -0.009(3) -0.013(4) O34 0.085(4) 0.061(4) 0.049(3) -0.002(3) -0.015(3) -0.016(3) O39 0.073(3) 0.038(2) 0.038(2) 0.008(2) 0.004(2) 0.031(2) O40 0.047(2) 0.036(2) 0.026(2) 0.0108(17) 0.0043(18) 0.0219(18) O44 0.046(2) 0.067(3) 0.026(2) -0.019(2) -0.0070(19) 0.030(2) O45 0.037(2) 0.060(3) 0.039(2) -0.024(2) 0.0019(19) 0.022(2) O51 0.040(2) 0.057(3) 0.045(3) -0.019(2) -0.006(2) 0.031(2) O52 0.036(2) 0.066(3) 0.045(3) -0.015(2) -0.012(2) 0.030(2) O58 0.0287(18) 0.0295(18) 0.036(2) -0.0085(16) -0.0070(16) 0.0146(16) O62 0.045(2) 0.047(2) 0.027(2) 0.0103(18) 0.0099(17) 0.032(2) O63 0.041(2) 0.047(2) 0.0202(19) 0.0104(17) 0.0107(17) 0.0227(19) OR6 0.0222(16) 0.0250(17) 0.036(2) 0.0084(15) 0.0014(15) 0.0108(14) OR7 0.0210(15) 0.0237(16) 0.0218(17) 0.0030(14) 0.0042(13) 0.0121(13) OR8 0.0308(19) 0.038(2) 0.045(2) -0.0080(19) -0.0098(18) 0.0172(17) OP2 0.0256(16) 0.0234(15) 0.0192(17) 0.0003(13) 0.0020(13) 0.0157(14) OP3 0.0279(17) 0.0283(17) 0.0230(18) 0.0008(14) -0.0016(14) 0.0195(14) OP4 0.0278(18) 0.0346(18) 0.0271(19) -0.0027(15) -0.0003(15) 0.0208(15) OP5 0.0333(18) 0.0266(17) 0.034(2) -0.0044(16) -0.0027(16) 0.0199(16) P1 0.0257(6) 0.0247(6) 0.0212(6) -0.0014(5) -0.0012(5) 0.0179(5) Co1 0.0212(4) 0.0179(3) 0.0129(3) 0.0013(3) 0.0002(3) 0.0098(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N21 C1 C20 109.7(4) N21 C1 C19 101.8(3) C20 C1 C19 110.1(4) N21 C1 C2 101.0(4) C20 C1 C2 114.2(4) C19 C1 C2 118.4(4) N2L C1L Co1 177.0(4) C25 C2 C26 109.2(5) C25 C2 C3 114.0(5) C26 C2 C3 107.7(5) C25 C2 C1 113.0(5) C26 C2 C1 110.4(4) C3 C2 C1 102.2(4) C4 C3 C30 110.8(5) C4 C3 C2 101.8(4) C30 C3 C2 120.0(5) C4 C3 H3 107.9 C30 C3 H3 107.9 C2 C3 H3 107.9 N21 C4 C5 124.6(4) N21 C4 C3 112.4(4) C5 C4 C3 123.1(4) C6 C5 C4 121.2(5) C6 C5 C35 122.7(5) C4 C5 C35 116.0(4) C5 C6 N22 124.1(5) C5 C6 C7 126.4(5) N22 C6 C7 109.6(4) C36 C7 C6 114.4(4) C36 C7 C8 113.9(4) C6 C7 C8 101.6(4) C36 C7 C37 113.1(4) C6 C7 C37 104.8(4) C8 C7 C37 108.1(4) C9 C8 C41 111.1(4) C9 C8 C7 102.2(4) C41 C8 C7 113.9(4) C9 C8 H8 109.8 C41 C8 H8 109.8 C7 C8 H8 109.8 N22 C9 C10 126.3(4) N22 C9 C8 110.5(4) C10 C9 C8 123.2(4) C9 C10 C11 126.7(5) C9 C10 H10 116.6 C11 C10 H10 116.6 N23 C11 C10 125.4(4) N23 C11 C12 112.4(4) C10 C11 C12 122.2(4) C47 C12 C11 111.0(4) C47 C12 C13 111.5(5) C11 C12 C13 103.1(4) C47 C12 C46 109.8(5) C11 C12 C46 106.0(4) C13 C12 C46 115.1(4) C14 C13 C12 103.8(4) C14 C13 C48 110.7(4) C12 C13 C48 114.7(4) C14 C13 H13 109.2 C12 C13 H13 109.2 C48 C13 H13 109.2 C15 C14 N23 126.1(4) C15 C14 C13 124.8(4) N23 C14 C13 109.1(4) C14 C15 C16 122.0(4) C14 C15 C53 119.1(4) C16 C15 C53 118.9(4) N24 C16 C15 122.3(4) N24 C16 C17 111.3(4) C15 C16 C17 126.5(4) C16 C17 C55 116.6(4) C16 C17 C18 100.2(4) C55 C17 C18 111.1(4) C16 C17 C54 107.9(4) C55 C17 C54 108.3(4) C18 C17 C54 112.7(4) C19 C18 C60 120.2(4) C19 C18 C17 103.0(3) C60 C18 C17 116.6(4) C19 C18 H18 105.2 C60 C18 H18 105.2 C17 C18 H18 105.2 N24 C19 C18 100.7(4) N24 C19 C1 106.5(4) C18 C19 C1 121.2(4) N24 C19 H19 109.2 C18 C19 H19 109.2 C1 C19 H19 109.2 C1 C20 H20A 109.5 C1 C20 H20B 109.5 H20A C20 H20B 109.5 C1 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C2 C25 H25A 109.5 C2 C25 H25B 109.5 H25A C25 H25B 109.5 C2 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C27 C26 C2 115.2(5) C27 C26 H26A 108.5 C2 C26 H26A 108.5 C27 C26 H26B 108.5 C2 C26 H26B 108.5 H26A C26 H26B 107.5 O28 C27 O29 114.9(12) O28 C27 O29' 121.2(8) O28 C27 C26 130.9(7) O29 C27 C26 109.3(11) O29' C27 C26 106.5(7) C31 C30 C3 113.8(6) C31 C30 H30A 108.8 C3 C30 H30A 108.8 C31 C30 H30B 108.8 C3 C30 H30B 108.8 H30A C30 H30B 107.7 C32 C31 C30 113.4(6) C32 C31 H31A 108.9 C30 C31 H31A 108.9 C32 C31 H31B 108.9 C30 C31 H31B 108.9 H31A C31 H31B 107.7 O33 C32 O34 121.7(8) O33 C32 C31 125.8(7) O34 C32 C31 112.3(7) C5 C35 H35A 109.5 C5 C35 H35B 109.5 H35A C35 H35B 109.5 C5 C35 H35C 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C7 C36 H36A 109.5 C7 C36 H36B 109.5 H36A C36 H36B 109.5 C7 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C38 C37 C7 116.0(5) C38 C37 H37A 108.3 C7 C37 H37A 108.3 C38 C37 H37B 108.3 C7 C37 H37B 108.3 H37A C37 H37B 107.4 O39 C38 O40 124.0(5) O39 C38 C37 122.4(5) O40 C38 C37 113.5(5) C42 C41 C8 115.1(4) C42 C41 H41A 108.5 C8 C41 H41A 108.5 C42 C41 H41B 108.5 C8 C41 H41B 108.5 H41A C41 H41B 107.5 C43 C42 C41 112.0(5) C43 C42 H42A 109.2 C41 C42 H42A 109.2 C43 C42 H42B 109.2 C41 C42 H42B 109.2 H42A C42 H42B 107.9 O44 C43 O45 123.8(5) O44 C43 C42 124.9(5) O45 C43 C42 111.3(5) C12 C46 H46A 109.5 C12 C46 H46B 109.5 H46A C46 H46B 109.5 C12 C46 H46C 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 C12 C47 H47A 109.5 C12 C47 H47B 109.5 H47A C47 H47B 109.5 C12 C47 H47C 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 C49 C48 C13 114.1(5) C49 C48 H48A 108.7 C13 C48 H48A 108.7 C49 C48 H48B 108.7 C13 C48 H48B 108.7 H48A C48 H48B 107.6 C50 C49 C48 113.4(5) C50 C49 H49A 108.9 C48 C49 H49A 108.9 C50 C49 H49B 108.9 C48 C49 H49B 108.9 H49A C49 H49B 107.7 O51 C50 O52 123.4(6) O51 C50 C49 123.8(5) O52 C50 C49 112.7(5) C15 C53 H53A 109.5 C15 C53 H53B 109.5 H53A C53 H53B 109.5 C15 C53 H53C 109.5 H53A C53 H53C 109.5 H53B C53 H53C 109.5 C17 C54 H54A 109.5 C17 C54 H54B 109.5 H54A C54 H54B 109.5 C17 C54 H54C 109.5 H54A C54 H54C 109.5 H54B C54 H54C 109.5 C17 C55 C56 114.9(4) C17 C55 H55A 108.5 C56 C55 H55A 108.5 C17 C55 H55B 108.5 C56 C55 H55B 108.5 H55A C55 H55B 107.5 C57 C56 C55 109.5(4) C57 C56 H56A 109.8 C55 C56 H56A 109.8 C57 C56 H56B 109.8 C55 C56 H56B 109.8 H56A C56 H56B 108.2 O58 C57 N59 121.7(5) O58 C57 C56 120.7(4) N59 C57 C56 117.5(4) C61 C60 C18 118.8(4) C61 C60 H60A 107.6 C18 C60 H60A 107.6 C61 C60 H60B 107.6 C18 C60 H60B 107.6 H60A C60 H60B 107.1 O62 C61 O63 122.5(5) O62 C61 C60 127.2(5) O63 C61 C60 110.3(4) O29 C64 H64A 109.5 O29 C64 H64B 109.5 H64A C64 H64B 109.5 O29 C64 H64C 109.5 H64A C64 H64C 109.5 H64B C64 H64C 109.5 O29' C64' H64D 109.5 O29' C64' H64E 109.5 H64D C64' H64E 109.5 O29' C64' H64F 109.5 H64D C64' H64F 109.5 H64E C64' H64F 109.5 O34 C65 H65A 109.5 O34 C65 H65B 109.5 H65A C65 H65B 109.5 O34 C65 H65C 109.5 H65A C65 H65C 109.5 H65B C65 H65C 109.5 O40 C66 H66A 109.5 O40 C66 H66B 109.5 H66A C66 H66B 109.5 O40 C66 H66C 109.5 H66A C66 H66C 109.5 H66B C66 H66C 109.5 O45 C67 H67A 109.5 O45 C67 H67B 109.5 H67A C67 H67B 109.5 O45 C67 H67C 109.5 H67A C67 H67C 109.5 H67B C67 H67C 109.5 O52 C68 H68A 109.5 O52 C68 H68B 109.5 H68A C68 H68B 109.5 O52 C68 H68C 109.5 H68A C68 H68C 109.5 H68B C68 H68C 109.5 O63 C69 H69A 109.5 O63 C69 H69B 109.5 H69A C69 H69B 109.5 O63 C69 H69C 109.5 H69A C69 H69C 109.5 H69B C69 H69C 109.5 NB3 B2 NB1 112.9(4) NB3 B2 H102 123.5 NB1 B2 H102 123.5 B9 B4 B5 118.7(5) B9 B4 H104 120.7 B5 B4 H104 120.7 B4 B5 B6 120.7(5) B4 B5 B10 119.2(6) B6 B5 B10 120.0(5) B7 B6 B5 120.6(5) B7 B6 B11 118.2(6) B5 B6 B11 121.1(6) B6 B7 B8 117.8(5) B6 B7 H107 121.1 B8 B7 H107 121.1 NB1 B8 B7 132.1(5) NB1 B8 B9 106.2(4) B7 B8 B9 121.6(5) B4 B9 B8 120.3(5) B4 B9 NB3 131.6(5) B8 B9 NB3 108.1(4) B5 B10 H11A 109.5 B5 B10 H11B 109.5 H11A B10 H11B 109.5 B5 B10 H11C 109.5 H11A B10 H11C 109.5 H11B B10 H11C 109.5 B6 B11 H11D 109.5 B6 B11 H11E 109.5 H11D B11 H11E 109.5 B6 B11 H11F 109.5 H11D B11 H11F 109.5 H11E B11 H11F 109.5 OR6 R1 NB1 109.3(4) OR6 R1 R2 107.4(4) NB1 R1 R2 111.9(4) OR6 R1 H201 109.4 NB1 R1 H201 109.4 R2 R1 H201 109.4 OR7 R2 R1 109.1(4) OR7 R2 R3 111.2(4) R1 R2 R3 99.8(4) OR7 R2 H202 112.0 R1 R2 H202 112.0 R3 R2 H202 112.0 OP2 R3 R4 112.2(4) OP2 R3 R2 110.9(4) R4 R3 R2 103.3(4) OP2 R3 H203 110.1 R4 R3 H203 110.1 R2 R3 H203 110.1 OR6 R4 R3 105.0(4) OR6 R4 R5 107.5(4) R3 R4 R5 114.5(4) OR6 R4 H204 109.9 R3 R4 H204 109.9 R5 R4 H204 109.9 OR8 R5 R4 112.3(5) OR8 R5 H20D 109.2 R4 R5 H20D 109.2 OR8 R5 H20E 109.1 R4 R5 H20E 109.2 H20D R5 H20E 107.9 N59 PR1 PR2 112.9(4) N59 PR1 H40A 109.0 PR2 PR1 H40A 109.0 N59 PR1 H40B 109.0 PR2 PR1 H40B 109.0 H40A PR1 H40B 107.8 OP3 PR2 PR3 109.8(4) OP3 PR2 PR1 106.9(4) PR3 PR2 PR1 110.0(5) OP3 PR2 H402 110.0 PR3 PR2 H402 110.0 PR1 PR2 H402 110.0 PR2 PR3 H40C 109.5 PR2 PR3 H40D 109.5 H40C PR3 H40D 109.5 PR2 PR3 H40E 109.5 H40C PR3 H40E 109.5 H40D PR3 H40E 109.5 C4 N21 C1 112.5(4) C4 N21 Co1 129.8(3) C1 N21 Co1 117.4(3) C9 N22 C6 110.8(4) C9 N22 Co1 122.0(3) C6 N22 Co1 126.2(3) C11 N23 C14 111.4(4) C11 N23 Co1 122.2(3) C14 N23 Co1 126.0(3) C16 N24 C19 111.3(4) C16 N24 Co1 132.7(3) C19 N24 Co1 114.8(3) C57 N59 PR1 120.6(4) C57 N59 H59 119.7 PR1 N59 H59 119.7 B2 NB1 B8 107.1(4) B2 NB1 R1 126.3(4) B8 NB1 R1 125.1(4) B2 NB3 B9 105.6(4) B2 NB3 Co1 123.0(3) B9 NB3 Co1 130.2(3) C27 O29 C64 119(2) C27 O29' C64' 113.8(13) C32 O34 C65 116.0(8) C38 O40 C66 116.9(5) C43 O45 C67 115.8(5) C50 O52 C68 116.6(5) C61 O63 C69 114.9(5) R1 OR6 R4 110.4(4) R2 OR7 H207 109.5 R5 OR8 H208 109.5 R3 OP2 P1 118.1(3) PR2 OP3 P1 119.2(3) OP4 P1 OP5 119.4(2) OP4 P1 OP3 110.9(2) OP5 P1 OP3 105.9(2) OP4 P1 OP2 109.5(2) OP5 P1 OP2 109.4(2) OP3 P1 OP2 99.99(18) C1L Co1 N21 89.75(19) C1L Co1 N24 88.45(18) N21 Co1 N24 83.01(17) C1L Co1 N22 86.93(18) N21 Co1 N22 90.17(17) N24 Co1 N22 171.78(17) C1L Co1 N23 92.96(18) N21 Co1 N23 172.69(17) N24 Co1 N23 90.27(16) N22 Co1 N23 96.75(17) C1L Co1 NB3 176.11(19) N21 Co1 NB3 93.03(16) N24 Co1 NB3 94.59(15) N22 Co1 NB3 90.34(16) N23 Co1 NB3 84.61(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N21 1.511(6) C1 C20 1.524(7) C1 C19 1.557(6) C1 C2 1.587(7) C1L N2L 1.160(7) C1L Co1 1.872(5) C2 C25 1.530(7) C2 C26 1.541(9) C2 C3 1.546(8) C3 C4 1.507(7) C3 C30 1.540(9) C3 H3 1.0000 C4 N21 1.287(7) C4 C5 1.449(7) C5 C6 1.366(7) C5 C35 1.511(7) C6 N22 1.389(7) C6 C7 1.534(7) C7 C36 1.530(7) C7 C8 1.554(7) C7 C37 1.567(7) C8 C9 1.516(6) C8 C41 1.543(7) C8 H8 1.0000 C9 N22 1.345(6) C9 C10 1.362(7) C10 C11 1.388(7) C10 H10 0.9500 C11 N23 1.329(6) C11 C12 1.515(7) C12 C47 1.509(8) C12 C13 1.540(7) C12 C46 1.549(8) C13 C14 1.535(6) C13 C48 1.560(7) C13 H13 1.0000 C14 C15 1.364(7) C14 N23 1.393(6) C15 C16 1.456(6) C15 C53 1.507(7) C16 N24 1.305(6) C16 C17 1.529(6) C17 C55 1.530(6) C17 C18 1.548(6) C17 C54 1.550(6) C18 C19 1.529(6) C18 C60 1.548(6) C18 H18 1.0000 C19 N24 1.490(6) C19 H19 1.0000 C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 C27 1.511(8) C26 H26A 0.9900 C26 H26B 0.9900 C27 O28 1.169(10) C27 O29 1.37(2) C27 O29' 1.398(15) C30 C31 1.538(9) C30 H30A 0.9900 C30 H30B 0.9900 C31 C32 1.485(11) C31 H31A 0.9900 C31 H31B 0.9900 C32 O33 1.179(11) C32 O34 1.319(9) C35 H35A 0.9800 C35 H35B 0.9800 C35 H35C 0.9800 C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C37 C38 1.512(8) C37 H37A 0.9900 C37 H37B 0.9900 C38 O39 1.210(8) C38 O40 1.313(8) C41 C42 1.524(8) C41 H41A 0.9900 C41 H41B 0.9900 C42 C43 1.497(7) C42 H42A 0.9900 C42 H42B 0.9900 C43 O44 1.205(7) C43 O45 1.336(8) C46 H46A 0.9800 C46 H46B 0.9800 C46 H46C 0.9800 C47 H47A 0.9800 C47 H47B 0.9800 C47 H47C 0.9800 C48 C49 1.519(8) C48 H48A 0.9900 C48 H48B 0.9900 C49 C50 1.511(9) C49 H49A 0.9900 C49 H49B 0.9900 C50 O51 1.218(8) C50 O52 1.317(8) C53 H53A 0.9800 C53 H53B 0.9800 C53 H53C 0.9800 C54 H54A 0.9800 C54 H54B 0.9800 C54 H54C 0.9800 C55 C56 1.539(6) C55 H55A 0.9900 C55 H55B 0.9900 C56 C57 1.510(7) C56 H56A 0.9900 C56 H56B 0.9900 C57 O58 1.230(6) C57 N59 1.340(7) C60 C61 1.511(7) C60 H60A 0.9900 C60 H60B 0.9900 C61 O62 1.189(7) C61 O63 1.341(7) C64 O29 1.45(4) C64 H64A 0.9800 C64 H64B 0.9800 C64 H64C 0.9800 C64' O29' 1.44(2) C64' H64D 0.9800 C64' H64E 0.9800 C64' H64F 0.9800 C65 O34 1.438(12) C65 H65A 0.9800 C65 H65B 0.9800 C65 H65C 0.9800 C66 O40 1.443(7) C66 H66A 0.9800 C66 H66B 0.9800 C66 H66C 0.9800 C67 O45 1.455(7) C67 H67A 0.9800 C67 H67B 0.9800 C67 H67C 0.9800 C68 O52 1.427(9) C68 H68A 0.9800 C68 H68B 0.9800 C68 H68C 0.9800 C69 O63 1.465(8) C69 H69A 0.9800 C69 H69B 0.9800 C69 H69C 0.9800 B2 NB3 1.311(6) B2 NB1 1.353(7) B2 H102 0.9500 B4 B9 1.383(8) B4 B5 1.393(8) B4 H104 0.9500 B5 B6 1.407(10) B5 B10 1.514(9) B6 B7 1.391(9) B6 B11 1.504(8) B7 B8 1.391(7) B7 H107 0.9500 B8 NB1 1.377(7) B8 B9 1.399(7) B9 NB3 1.406(6) B10 H11A 0.9800 B10 H11B 0.9800 B10 H11C 0.9800 B11 H11D 0.9800 B11 H11E 0.9800 B11 H11F 0.9800 R1 OR6 1.420(7) R1 NB1 1.463(6) R1 R2 1.534(7) R1 H201 1.0000 R2 OR7 1.404(6) R2 R3 1.534(7) R2 H202 1.0000 R3 OP2 1.433(6) R3 R4 1.518(7) R3 H203 1.0000 R4 OR6 1.429(7) R4 R5 1.521(7) R4 H204 1.0000 R5 OR8 1.423(8) R5 H20D 0.9900 R5 H20E 0.9900 PR1 N59 1.434(7) PR1 PR2 1.530(7) PR1 H40A 0.9900 PR1 H40B 0.9900 PR2 OP3 1.450(6) PR2 PR3 1.528(7) PR2 H402 1.0000 PR3 H40C 0.9800 PR3 H40D 0.9800 PR3 H40E 0.9800 N21 Co1 1.885(4) N22 Co1 1.920(4) N23 Co1 1.942(4) N24 Co1 1.900(4) N59 H59 0.8800 NB3 Co1 2.048(4) OR7 H207 0.8400 OR8 H208 0.8400 OP2 P1 1.602(3) OP3 P1 1.588(4) OP4 P1 1.481(4) OP5 P1 1.488(4) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C3 H3 O28 1.00 2.36 3.052(8) 125.9 . C10 H10 N2L 0.95 2.46 3.370(6) 159.3 8_654 C18 H18 OP4 1.00 2.64 3.452(6) 138.2 2_655 C20 H20B OP4 0.98 2.39 3.316(6) 157.7 2_655 C20 H20C NB3 0.98 2.40 3.204(6) 138.7 . C26 H26A O62 0.99 2.16 3.131(7) 165.4 . C42 H42A N2L 0.99 2.64 3.558(7) 154.0 8_654 C56 H56B OR7 0.99 2.59 3.125(6) 114.2 . C69 H69A O33 0.98 2.45 3.333(10) 149.8 1_556 N59 H59 OP3 0.88 2.26 3.138(6) 174.7 2_655 OR7 H207 OP5 0.84 1.82 2.639(5) 163.7 2_655 OR8 H208 OP4 0.84 1.83 2.668(6) 177.2 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion N21 C1 C2 C25 151.6(5) C20 C1 C2 C25 34.0(6) C19 C1 C2 C25 -98.3(5) N21 C1 C2 C26 -85.7(5) C20 C1 C2 C26 156.6(4) C19 C1 C2 C26 24.3(6) N21 C1 C2 C3 28.6(5) C20 C1 C2 C3 -89.0(5) C19 C1 C2 C3 138.7(4) C25 C2 C3 C4 -152.6(5) C26 C2 C3 C4 86.0(5) C1 C2 C3 C4 -30.3(5) C25 C2 C3 C30 -30.0(7) C26 C2 C3 C30 -151.4(5) C1 C2 C3 C30 92.3(5) C30 C3 C4 N21 -106.5(5) C2 C3 C4 N21 22.3(6) C30 C3 C4 C5 72.3(7) C2 C3 C4 C5 -158.9(5) N21 C4 C5 C6 10.3(8) C3 C4 C5 C6 -168.4(5) N21 C4 C5 C35 -167.5(5) C3 C4 C5 C35 13.8(8) C4 C5 C6 N22 -5.7(8) C35 C5 C6 N22 171.9(5) C4 C5 C6 C7 174.7(5) C35 C5 C6 C7 -7.7(9) C5 C6 C7 C36 -41.5(7) N22 C6 C7 C36 138.8(5) C5 C6 C7 C8 -164.7(5) N22 C6 C7 C8 15.6(5) C5 C6 C7 C37 82.9(6) N22 C6 C7 C37 -96.8(5) C36 C7 C8 C9 -144.7(4) C6 C7 C8 C9 -21.2(5) C37 C7 C8 C9 88.7(4) C36 C7 C8 C41 -24.8(6) C6 C7 C8 C41 98.7(5) C37 C7 C8 C41 -151.4(4) C41 C8 C9 N22 -99.9(5) C7 C8 C9 N22 22.0(5) C41 C8 C9 C10 80.0(6) C7 C8 C9 C10 -158.1(5) N22 C9 C10 C11 -0.8(8) C8 C9 C10 C11 179.5(4) C9 C10 C11 N23 -2.4(8) C9 C10 C11 C12 176.2(5) N23 C11 C12 C47 -119.5(5) C10 C11 C12 C47 61.7(7) N23 C11 C12 C13 0.0(5) C10 C11 C12 C13 -178.8(4) N23 C11 C12 C46 121.3(5) C10 C11 C12 C46 -57.5(6) C47 C12 C13 C14 116.6(5) C11 C12 C13 C14 -2.5(5) C46 C12 C13 C14 -117.4(5) C47 C12 C13 C48 -122.5(5) C11 C12 C13 C48 118.4(4) C46 C12 C13 C48 3.5(6) C12 C13 C14 C15 -177.7(4) C48 C13 C14 C15 58.8(6) C12 C13 C14 N23 4.2(5) C48 C13 C14 N23 -119.3(4) N23 C14 C15 C16 8.5(7) C13 C14 C15 C16 -169.2(4) N23 C14 C15 C53 -169.9(4) C13 C14 C15 C53 12.4(7) C14 C15 C16 N24 -1.6(7) C53 C15 C16 N24 176.8(4) C14 C15 C16 C17 179.5(4) C53 C15 C16 C17 -2.1(7) N24 C16 C17 C55 135.4(4) C15 C16 C17 C55 -45.6(6) N24 C16 C17 C18 15.5(5) C15 C16 C17 C18 -165.5(4) N24 C16 C17 C54 -102.6(4) C15 C16 C17 C54 76.4(5) C16 C17 C18 C19 -31.4(4) C55 C17 C18 C19 -155.2(4) C54 C17 C18 C19 83.0(4) C16 C17 C18 C60 -165.3(4) C55 C17 C18 C60 70.9(5) C54 C17 C18 C60 -50.9(5) C60 C18 C19 N24 167.7(4) C17 C18 C19 N24 35.9(4) C60 C18 C19 C1 -75.3(6) C17 C18 C19 C1 152.8(4) N21 C1 C19 N24 -41.1(4) C20 C1 C19 N24 75.2(4) C2 C1 C19 N24 -150.7(4) N21 C1 C19 C18 -155.2(4) C20 C1 C19 C18 -38.8(6) C2 C1 C19 C18 95.2(5) C25 C2 C26 C27 -58.6(7) C3 C2 C26 C27 65.7(7) C1 C2 C26 C27 176.6(6) C2 C26 C27 O28 -20.2(13) C2 C26 C27 O29 -173.5(13) C2 C26 C27 O29' 146.3(8) C4 C3 C30 C31 -155.8(5) C2 C3 C30 C31 86.1(7) C3 C30 C31 C32 156.8(6) C30 C31 C32 O33 -20.9(15) C30 C31 C32 O34 162.7(8) C36 C7 C37 C38 -67.9(6) C6 C7 C37 C38 167.0(5) C8 C7 C37 C38 59.2(6) C7 C37 C38 O39 -148.4(6) C7 C37 C38 O40 33.0(7) C9 C8 C41 C42 -56.5(6) C7 C8 C41 C42 -171.3(4) C8 C41 C42 C43 -173.1(4) C41 C42 C43 O44 -2.2(8) C41 C42 C43 O45 177.3(5) C14 C13 C48 C49 -169.1(5) C12 C13 C48 C49 73.9(6) C13 C48 C49 C50 89.6(6) C48 C49 C50 O51 -35.6(9) C48 C49 C50 O52 147.5(6) C16 C17 C55 C56 -47.9(5) C18 C17 C55 C56 65.9(5) C54 C17 C55 C56 -169.8(4) C17 C55 C56 C57 164.6(4) C55 C56 C57 O58 -67.0(6) C55 C56 C57 N59 109.0(5) C19 C18 C60 C61 -62.4(6) C17 C18 C60 C61 63.3(6) C18 C60 C61 O62 48.8(8) C18 C60 C61 O63 -133.5(5) B9 B4 B5 B6 1.0(9) B9 B4 B5 B10 -179.3(6) B4 B5 B6 B7 1.5(10) B10 B5 B6 B7 -178.1(6) B4 B5 B6 B11 -175.3(7) B10 B5 B6 B11 5.1(10) B5 B6 B7 B8 -1.1(10) B11 B6 B7 B8 175.8(6) B6 B7 B8 NB1 -179.6(6) B6 B7 B8 B9 -1.8(8) B5 B4 B9 B8 -4.0(8) B5 B4 B9 NB3 177.0(5) NB1 B8 B9 B4 -177.3(4) B7 B8 B9 B4 4.5(8) NB1 B8 B9 NB3 2.0(5) B7 B8 B9 NB3 -176.3(5) OR6 R1 R2 OR7 87.5(4) NB1 R1 R2 OR7 -32.5(5) OR6 R1 R2 R3 -29.1(5) NB1 R1 R2 R3 -149.1(4) OR7 R2 R3 OP2 42.0(5) R1 R2 R3 OP2 157.0(4) OR7 R2 R3 R4 -78.4(5) R1 R2 R3 R4 36.6(5) OP2 R3 R4 OR6 -152.0(4) R2 R3 R4 OR6 -32.5(5) OP2 R3 R4 R5 90.3(5) R2 R3 R4 R5 -150.2(5) OR6 R4 R5 OR8 170.6(4) R3 R4 R5 OR8 -73.2(6) N59 PR1 PR2 OP3 -63.8(5) N59 PR1 PR2 PR3 177.0(5) C5 C4 N21 C1 178.0(5) C3 C4 N21 C1 -3.2(6) C5 C4 N21 Co1 5.0(8) C3 C4 N21 Co1 -176.2(4) C20 C1 N21 C4 104.1(5) C19 C1 N21 C4 -139.2(4) C2 C1 N21 C4 -16.8(5) C20 C1 N21 Co1 -81.9(4) C19 C1 N21 Co1 34.7(4) C2 C1 N21 Co1 157.2(3) C10 C9 N22 C6 167.3(5) C8 C9 N22 C6 -12.9(5) C10 C9 N22 Co1 -2.4(7) C8 C9 N22 Co1 177.4(3) C5 C6 N22 C9 177.9(5) C7 C6 N22 C9 -2.4(6) C5 C6 N22 Co1 -12.9(7) C7 C6 N22 Co1 166.8(3) C10 C11 N23 C14 -178.4(4) C12 C11 N23 C14 2.8(5) C10 C11 N23 Co1 7.9(6) C12 C11 N23 Co1 -170.9(3) C15 C14 N23 C11 177.4(4) C13 C14 N23 C11 -4.5(5) C15 C14 N23 Co1 -9.2(7) C13 C14 N23 Co1 168.9(3) C15 C16 N24 C19 -171.2(4) C17 C16 N24 C19 7.9(5) C15 C16 N24 Co1 -4.5(7) C17 C16 N24 Co1 174.6(3) C18 C19 N24 C16 -28.0(4) C1 C19 N24 C16 -155.4(4) C18 C19 N24 Co1 162.7(3) C1 C19 N24 Co1 35.4(4) O58 C57 N59 PR1 -1.2(7) C56 C57 N59 PR1 -177.1(4) PR2 PR1 N59 C57 -76.4(6) NB3 B2 NB1 B8 -1.2(5) NB3 B2 NB1 R1 -167.8(4) B7 B8 NB1 B2 177.5(6) B9 B8 NB1 B2 -0.5(5) B7 B8 NB1 R1 -15.7(9) B9 B8 NB1 R1 166.3(4) OR6 R1 NB1 B2 -54.3(6) R2 R1 NB1 B2 64.6(6) OR6 R1 NB1 B8 141.5(5) R2 R1 NB1 B8 -99.7(5) NB1 B2 NB3 B9 2.4(5) NB1 B2 NB3 Co1 -166.7(3) B4 B9 NB3 B2 176.4(5) B8 B9 NB3 B2 -2.7(5) B4 B9 NB3 Co1 -15.6(8) B8 B9 NB3 Co1 165.3(3) O28 C27 O29 C64 23(3) O29' C27 O29 C64 -87(3) C26 C27 O29 C64 -179(3) O28 C27 O29' C64' -16(2) O29 C27 O29' C64' 76(2) C26 C27 O29' C64' 176.4(14) O33 C32 O34 C65 -0.2(17) C31 C32 O34 C65 176.3(11) O39 C38 O40 C66 1.6(8) C37 C38 O40 C66 -179.7(5) O44 C43 O45 C67 -1.4(10) C42 C43 O45 C67 179.2(6) O51 C50 O52 C68 2.0(10) C49 C50 O52 C68 178.9(6) O62 C61 O63 C69 -0.1(8) C60 C61 O63 C69 -177.9(5) NB1 R1 OR6 R4 131.6(4) R2 R1 OR6 R4 10.0(5) R3 R4 OR6 R1 14.2(5) R5 R4 OR6 R1 136.6(4) R4 R3 OP2 P1 -115.8(4) R2 R3 OP2 P1 129.3(3) PR3 PR2 OP3 P1 -107.6(5) PR1 PR2 OP3 P1 133.1(4) PR2 OP3 P1 OP4 48.5(4) PR2 OP3 P1 OP5 179.4(3) PR2 OP3 P1 OP2 -67.0(3) R3 OP2 P1 OP4 57.7(4) R3 OP2 P1 OP5 -74.8(4) R3 OP2 P1 OP3 174.2(3) C4 N21 Co1 C1L 70.2(5) C1 N21 Co1 C1L -102.5(3) C4 N21 Co1 N24 158.7(5) C1 N21 Co1 N24 -14.1(3) C4 N21 Co1 N22 -16.7(5) C1 N21 Co1 N22 170.5(3) C4 N21 Co1 NB3 -107.1(5) C1 N21 Co1 NB3 80.2(3)