#------------------------------------------------------------------------------ #$Date: 2023-12-05 01:38:20 +0200 (Tue, 05 Dec 2023) $ #$Revision: 288022 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247825.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_7247825 loop_ _publ_author_name 'Zhang, Menglei' 'Li, Zhongkui' 'Zhu, Yanhong' 'Yan, Li' 'Zhong, Xue' 'Zhang, Yijie' 'Li, Ziyao' 'Bai, Yixiang' 'Li, Hui' _publ_section_title ; Mimic Uracil-Uracil base pairing: self-assembly and single crystal structure ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE01056B _journal_year 2023 _chemical_absolute_configuration ad _chemical_formula_moiety 'C20 H24 Co N8 O4, C29 H33 Co N10 O11 P, C9 H11 N2 O8 P, 7(H2 O)' _chemical_formula_sum 'C58 H82 Co2 N20 O30 P2' _chemical_formula_weight 1719.23 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-06-27 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-08-16 deposited with the CCDC. 2023-12-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.376(7) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.700(2) _cell_length_b 31.930(6) _cell_length_c 11.774(2) _cell_measurement_reflns_used 9993 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 24.288 _cell_measurement_theta_min 2.205 _cell_volume 4220.1(13) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_unetI/netI 0.0606 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 41264 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.331 _diffrn_reflns_theta_min 1.803 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.518 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6438 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1598 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.8639. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour pink _exptl_crystal_colour_primary pink _exptl_crystal_density_diffrn 1.353 _exptl_crystal_description block _exptl_crystal_F_000 1788 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.901 _refine_diff_density_min -0.333 _refine_diff_density_rms 0.066 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.082(19) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1042 _refine_ls_number_reflns 15105 _refine_ls_number_restraints 49 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.0635 _refine_ls_R_factor_gt 0.0534 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+2.0978P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1351 _refine_ls_wR_factor_ref 0.1402 _reflns_Friedel_coverage 0.951 _reflns_Friedel_fraction_full 0.984 _reflns_Friedel_fraction_max 0.975 _reflns_number_gt 12944 _reflns_number_total 15105 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce01056b2.cif _cod_data_source_block 3_a _cod_database_code 7247825 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_max 0.975 _shelx_estimated_absorpt_t_min 0.860 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.918(19) 0.082(19) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All O(H) groups, All O(H,H) groups 3. Restrained distances H3a-H35a 2.12 with sigma of 0.02 O3-H3b 0.85 with sigma of 0.02 O16-H28a 1.962 with sigma of 0.02 O9-H25b 1.916 with sigma of 0.02 N5-H26a 2.01 with sigma of 0.02 H24c-H25b 2.12 with sigma of 0.02 H3b-O3 0.85 with sigma of 0.02 H8a-H26b_$5 2.12 with sigma of 0.02 H27a-O28 1.938 with sigma of 0.02 H3b_$2-H27a 2.12 with sigma of 0.02 O2-H33a 2.05 with sigma of 0.02 H33b-N7_$5 2.05 with sigma of 0.02 H24d-O33 2.07 with sigma of 0.02 H6b_$9-H33a 2.12 with sigma of 0.02 H33b-H24d 2.12 with sigma of 0.02 H33a-H24d 2.09 with sigma of 0.02 H24d-H33a 2.12 with sigma of 0.02 Co2-H7a \\sim Co2-H7b with sigma of 0.02 4. Restrained planarity N18, C29, N17, C26, C27, C28 with sigma of 0.1 C57, C56, C55, N20, C58, N19 with sigma of 0.1 5. Uiso/Uaniso restraints and constraints Uanis(N7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(O28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 6.a Free rotating group: O7(H7a,H7b), O24(H24c,H24d), O25(H25a,H25b), O26(H26a,H26b), O27(H27a,H27b), O28(H28a,H28b), O33(H33a,H33b), O35(H35a,H35b) 6.b Rotating group: O1(H1a,H1b), O2(H2a,H2b), O3(H3a,H3b), O4(H4a,H4b), O6(H6a,H6b), O8(H8a,H8b) 6.c Ternary CH refined with riding coordinates: C22(H22), C23(H23), C25(H25), C51(H51), C52(H52), C54(H54) 6.d Secondary CH2 refined with riding coordinates: C21(H21a,H21b), C24(H24a,H24b), C50(H50a,H50b), C53(H53a,H53b) 6.e Aromatic/amide H refined with riding coordinates: N18(H18), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), N20(H20a), C56(H56), C57(H57) 6.f Idealised tetrahedral OH refined as rotating group: O13(H13), O21(H21) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 3_a.res in P1 New:P21 3_a.res created by SHELXL-2018/3 at 12:34:47 on 26-Aug-2022 CELL 0.71073 11.7 31.93 11.774 90 106.376 90 ZERR 2 0.002 0.006 0.002 0 0.007 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Co N O P UNIT 116 164 4 40 60 4 EQIV $1 1+X,+Y,-1+Z EQIV $2 2-X,0.5+Y,-Z EQIV $3 3-X,-0.5+Y,-Z EQIV $4 2-X,-0.5+Y,-Z EQIV $5 1+X,+Y,+Z EQIV $6 2-X,-0.5+Y,1-Z EQIV $7 +X,+Y,1+Z EQIV $8 +X,+Y,-1+Z EQIV $9 2-X,0.5+Y,1-Z EQIV $10 -1+X,+Y,+Z ISOR 0.005 0.01 N7 ISOR 0.005 0.01 O28 ISOR 0.01 0.02 O15 SADI Co2 H7a Co2 H7b DFIX 2.12 H3a H35a ISOR 0.005 0.01 O22 DFIX 0.85 O3 H3b DFIX 1.962 O16 H28a DFIX 1.916 O9 H25b DFIX 2.01 N5 H26a DFIX 2.12 H24c H25b DFIX 0.85 H3b O3 DFIX 2.12 H8a H26b_$4 DFIX 1.938 H27a O28 DFIX 2.12 H3b_$10 H27a DFIX 2.05 O2 H33a DFIX 2.05 H33b N7_$4 DFIX 2.07 H24d O33 DFIX 2.12 H6b_$8 H33a DFIX 2.12 H33b H24d DFIX 2.09 H33a H24d DFIX 2.12 H24d H33a FLAT N18 C29 N17 C26 C27 C28 FLAT C57 C56 C55 N20 C58 N19 L.S. 5 PLAN 10 SIZE 0.21 0.3 0.05 TEMP 23 CONF HTAB O1 O18_$1 HTAB O1 O26_$3 HTAB O2 O17_$1 HTAB O3 O27_$5 HTAB O3 O35 HTAB O4 O10 HTAB O4 O24 HTAB O7 O16 HTAB O7 O24_$7 HTAB O8 O26_$4 HTAB O8 O27 HTAB O13 O16_$8 HTAB N18 O23_$9 HTAB O21 O10_$10 HTAB N20 O14_$6 HTAB O24 O25 HTAB O25 O9 HTAB O25 O18_$8 HTAB O26 O9_$2 HTAB O27 N6_$2 HTAB O27 O28 HTAB O28 O16 HTAB O35 O10 HTAB O6 O33_$7 HTAB O24 O33 HTAB O33 O2 HTAB O33 N7_$4 BOND $H MORE -1 HTAB ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.077400 2.097800 BASF 0.08162 FVAR 0.14970 CO1 3 1.408202 0.213332 -0.050254 11.00000 0.02323 0.02671 = 0.02684 0.00087 0.00679 -0.00011 CO2 3 0.945671 0.209689 0.405940 11.00000 0.02759 0.04002 = 0.02408 0.00116 0.00702 0.00357 P1 6 1.027756 0.195342 0.149631 11.00000 0.02156 0.03284 = 0.02607 0.00229 0.00766 0.00000 O1 5 1.587740 0.208688 -0.044394 11.00000 0.02706 0.03974 = 0.04372 0.00212 0.01120 0.00243 AFIX 7 H1A 2 1.593810 0.202716 -0.113643 11.00000 -1.50000 H1B 2 1.619661 0.187538 -0.001790 11.00000 -1.50000 AFIX 0 O2 5 1.346483 0.209350 -0.235590 11.00000 0.03782 0.03635 = 0.02820 -0.00079 0.00968 0.00466 AFIX 7 H2A 2 1.333041 0.238170 -0.259879 11.00000 -1.50000 H2B 2 1.411786 0.203488 -0.268051 11.00000 -1.50000 AFIX 0 O3 5 1.465618 0.220341 0.133160 11.00000 0.04364 0.04025 = 0.03602 -0.00169 0.00984 -0.00836 AFIX 7 H3A 2 1.405518 0.219102 0.161550 11.00000 -1.50000 H3B 2 1.493092 0.245231 0.150730 11.00000 -1.50000 AFIX 0 O4 5 1.229083 0.217310 -0.042452 11.00000 0.03117 0.04895 = 0.04112 0.00504 0.01108 -0.00568 AFIX 7 H4A 2 1.209076 0.194526 -0.013554 11.00000 -1.50000 H4B 2 1.180825 0.218468 -0.112922 11.00000 -1.50000 AFIX 0 O5 5 1.020717 0.208214 0.270094 11.00000 0.04347 0.04698 = 0.03434 -0.00191 0.02239 -0.00327 O6 5 1.122606 0.210806 0.518015 11.00000 0.04337 0.07603 = 0.04693 0.00726 0.00522 0.00269 AFIX 7 H6A 2 1.143636 0.236376 0.547836 11.00000 -1.50000 H6B 2 1.130306 0.195616 0.583285 11.00000 -1.50000 AFIX 6 O7 5 0.889029 0.208949 0.561678 11.00000 0.06001 0.07358 = 0.03143 0.00608 0.01852 0.01762 H7A 2 0.907174 0.190729 0.616356 11.00000 -1.50000 H7B 2 0.828969 0.221570 0.572385 11.00000 -1.50000 AFIX 0 O8 5 0.768333 0.207965 0.301923 11.00000 0.02645 0.04617 = 0.03893 0.00041 0.00270 0.00465 AFIX 7 H8A 2 0.760882 0.193893 0.235985 11.00000 -1.50000 H8B 2 0.743114 0.233194 0.275890 11.00000 -1.50000 AFIX 0 O9 5 0.946184 0.158666 0.097747 11.00000 0.03974 0.03482 = 0.03737 -0.00047 0.00905 -0.00937 O10 5 1.154722 0.188343 0.146645 11.00000 0.02277 0.04072 = 0.03115 0.00732 0.00508 0.00776 O11 5 0.986696 0.235299 0.062813 11.00000 0.01702 0.04809 = 0.04096 0.01598 -0.00035 -0.00156 O12 5 0.895523 0.320881 0.018520 11.00000 0.04145 0.03583 = 0.03997 -0.00893 0.01611 -0.00152 O13 5 0.817043 0.301877 -0.254438 11.00000 0.06999 0.04121 = 0.03992 0.00190 -0.00865 -0.00389 AFIX 147 H13 2 0.758144 0.287362 -0.283090 11.00000 -1.50000 AFIX 0 O14 5 1.329054 0.409776 0.316213 11.00000 0.05757 0.03690 = 0.04760 -0.00577 -0.00540 -0.00918 O15 5 1.017946 0.424637 -0.007712 11.00000 0.07224 0.02398 = 0.07533 0.00042 -0.03005 0.00500 N1 4 1.415229 0.281543 -0.072580 11.00000 0.03138 0.03155 = 0.02734 0.00245 0.00556 0.00230 N2 4 1.401089 0.144687 -0.047388 11.00000 0.03915 0.03072 = 0.03488 0.00121 0.00590 -0.00086 N3 4 0.935638 0.277276 0.403526 11.00000 0.03307 0.04664 = 0.02971 -0.00177 0.00673 0.00004 N4 4 0.941515 0.141533 0.415728 11.00000 0.03541 0.04416 = 0.03185 0.00409 0.01130 0.00385 N5 4 1.314377 0.562115 -0.146411 11.00000 0.07252 0.03515 = 0.05444 0.00456 0.01762 -0.00052 N6 4 1.353932 -0.135808 -0.148182 11.00000 0.06059 0.03448 = 0.07217 -0.00951 0.01361 0.00328 N7 4 0.846014 0.556210 0.316008 11.00000 0.08405 0.06226 = 0.09868 -0.00930 0.00651 0.00889 N8 4 0.848646 -0.137835 0.354662 11.00000 0.09717 0.04923 = 0.08000 -0.00920 0.00470 -0.00852 N9 4 1.334719 0.431281 -0.098563 11.00000 0.06143 0.03023 = 0.05444 0.00683 0.01778 0.00371 N10 4 1.402818 0.410920 -0.140392 11.00000 0.05405 0.03767 = 0.04493 0.00164 0.00983 0.00228 N11 4 1.359225 0.012491 -0.062418 11.00000 0.05904 0.06312 = 0.06530 -0.00104 0.01986 0.00586 N12 4 1.407362 -0.004935 -0.124355 11.00000 0.05657 0.04771 = 0.07294 0.00571 0.02058 -0.00408 N13 4 0.920178 0.428229 0.319994 11.00000 0.06258 0.03962 = 0.06237 0.00172 0.00841 0.00295 N14 4 0.872247 0.407119 0.380833 11.00000 0.06099 0.04485 = 0.05658 0.00321 0.01351 0.01201 N15 4 0.928900 0.011139 0.382193 11.00000 0.05340 0.05841 = 0.08922 0.00798 0.01733 0.00335 N16 4 0.854190 -0.007479 0.418250 11.00000 0.07863 0.05499 = 0.05992 0.00621 0.01560 0.01188 N17 4 1.072776 0.357646 0.052214 11.00000 0.03078 0.03327 = 0.03531 -0.00201 -0.00038 -0.00328 N18 4 1.172896 0.415685 0.151192 11.00000 0.04243 0.02388 = 0.04827 -0.01276 0.00190 -0.00580 AFIX 43 H18 2 1.182385 0.442395 0.156328 11.00000 -1.20000 AFIX 0 C1 1 1.391762 0.539538 -0.191239 11.00000 0.07284 0.03539 = 0.05885 0.00009 0.02466 -0.00037 AFIX 43 H1 2 1.439451 0.553749 -0.229708 11.00000 -1.20000 AFIX 0 C2 1 1.401319 0.496380 -0.181212 11.00000 0.06124 0.05298 = 0.05141 -0.00678 0.02132 0.00730 AFIX 43 H2 2 1.452557 0.481572 -0.214185 11.00000 -1.20000 AFIX 0 C3 1 1.332119 0.476006 -0.120511 11.00000 0.05315 0.03255 = 0.04117 0.00311 0.01546 -0.00308 C4 1 1.255304 0.497914 -0.074472 11.00000 0.07973 0.03206 = 0.07314 0.00973 0.03463 0.00129 AFIX 43 H4 2 1.208581 0.484462 -0.033489 11.00000 -1.20000 AFIX 0 C5 1 1.249456 0.541400 -0.091235 11.00000 0.06963 0.03586 = 0.08169 0.00433 0.03137 0.01302 AFIX 43 H5 2 1.196277 0.556449 -0.061382 11.00000 -1.20000 AFIX 0 C6 1 1.470049 0.299124 -0.145696 11.00000 0.04197 0.04052 = 0.04008 -0.00309 0.02386 -0.00340 AFIX 43 H6 2 1.511208 0.281771 -0.184008 11.00000 -1.20000 AFIX 0 C7 1 1.469197 0.341709 -0.167824 11.00000 0.05979 0.04430 = 0.04240 0.00246 0.02341 -0.00463 AFIX 43 H7 2 1.511409 0.352758 -0.217001 11.00000 -1.20000 AFIX 0 C8 1 1.405018 0.366979 -0.115776 11.00000 0.03465 0.03609 = 0.03621 0.00658 0.01060 0.00421 C9 1 1.350554 0.349192 -0.037354 11.00000 0.04421 0.03397 = 0.06432 -0.00556 0.02315 0.00585 AFIX 43 H9 2 1.309259 0.365853 0.002530 11.00000 -1.20000 AFIX 0 C10 1 1.358103 0.306417 -0.018848 11.00000 0.04517 0.03723 = 0.05509 0.00741 0.02555 0.00508 AFIX 43 H10 2 1.321052 0.294795 0.033999 11.00000 -1.20000 AFIX 0 C11 1 1.457621 0.122344 -0.110801 11.00000 0.04271 0.04085 = 0.04279 -0.00373 0.01927 -0.00438 AFIX 43 H11 2 1.503983 0.136457 -0.150919 11.00000 -1.20000 AFIX 0 C12 1 1.450400 0.079134 -0.119585 11.00000 0.03378 0.04749 = 0.05723 -0.01466 0.00969 0.00664 AFIX 43 H12 2 1.491450 0.064523 -0.164095 11.00000 -1.20000 AFIX 0 C13 1 1.380283 0.058077 -0.060256 11.00000 0.06514 0.02094 = 0.04964 0.00472 0.00641 0.00434 C14 1 1.321663 0.081008 0.003814 11.00000 0.08138 0.03249 = 0.08692 -0.00232 0.03233 -0.01344 AFIX 43 H14 2 1.273901 0.067638 0.043825 11.00000 -1.20000 AFIX 0 C15 1 1.333471 0.124285 0.009123 11.00000 0.06070 0.03503 = 0.04651 0.00928 0.02196 -0.00423 AFIX 43 H15 2 1.293253 0.139517 0.053194 11.00000 -1.20000 AFIX 0 C16 1 1.414156 -0.114753 -0.210410 11.00000 0.07471 0.03791 = 0.07953 -0.00748 0.03323 -0.00805 AFIX 43 H16 2 1.445720 -0.129796 -0.262141 11.00000 -1.20000 AFIX 0 C17 1 1.432458 -0.072394 -0.202959 11.00000 0.06891 0.04714 = 0.10284 0.00306 0.03678 -0.00667 AFIX 43 H17 2 1.475342 -0.058939 -0.247829 11.00000 -1.20000 AFIX 0 C18 1 1.384887 -0.050503 -0.126438 11.00000 0.03978 0.02880 = 0.07992 0.00886 0.00758 0.00040 C19 1 1.319060 -0.071133 -0.060157 11.00000 0.05375 0.03926 = 0.07797 -0.00333 0.01760 0.00861 AFIX 43 H19 2 1.284978 -0.056429 -0.009763 11.00000 -1.20000 AFIX 0 C20 1 1.306857 -0.113988 -0.072586 11.00000 0.04867 0.04196 = 0.08066 0.01094 0.02044 -0.00524 AFIX 43 H20 2 1.265341 -0.128398 -0.028135 11.00000 -1.20000 AFIX 0 C21 1 0.864660 0.246523 0.032878 11.00000 0.02805 0.04461 = 0.04448 0.01174 0.00778 0.00086 AFIX 23 H21A 2 0.842365 0.252874 0.104341 11.00000 -1.20000 H21B 2 0.816318 0.223206 -0.006447 11.00000 -1.20000 AFIX 0 C22 1 0.842008 0.283879 -0.047045 11.00000 0.02214 0.03267 = 0.05089 0.00332 0.00183 0.00022 AFIX 13 H22 2 0.755736 0.288295 -0.075582 11.00000 -1.20000 AFIX 0 C23 1 0.891487 0.281544 -0.155568 11.00000 0.05397 0.02840 = 0.02671 -0.00322 0.00489 -0.00304 AFIX 13 H23 2 0.905278 0.252408 -0.174328 11.00000 -1.20000 AFIX 0 C24 1 1.008415 0.305327 -0.114293 11.00000 0.04890 0.04098 = 0.03382 -0.00312 0.02010 -0.00009 AFIX 23 H24A 2 1.071860 0.287759 -0.067221 11.00000 -1.20000 H24B 2 1.032127 0.316871 -0.180425 11.00000 -1.20000 AFIX 0 C25 1 0.974744 0.339345 -0.040458 11.00000 0.03973 0.02517 = 0.03499 -0.00065 0.00291 -0.00660 AFIX 13 H25 2 0.932760 0.361697 -0.092859 11.00000 -1.20000 AFIX 0 C26 1 1.146087 0.332542 0.134837 11.00000 0.04285 0.01986 = 0.04225 -0.00006 0.01921 0.00075 AFIX 43 H26 2 1.134457 0.303708 0.130218 11.00000 -1.20000 AFIX 0 C27 1 1.233997 0.348331 0.222042 11.00000 0.02988 0.02509 = 0.04920 0.00231 0.00685 0.00076 AFIX 43 H27 2 1.285562 0.330282 0.274256 11.00000 -1.20000 AFIX 0 C28 1 1.250257 0.391873 0.236592 11.00000 0.03813 0.03575 = 0.03073 -0.00758 0.00237 -0.00573 C29 1 1.083537 0.401197 0.060114 11.00000 0.04363 0.02776 = 0.04644 -0.00300 0.00548 0.00438 C30 1 0.913837 0.541010 0.256163 11.00000 0.08018 0.06168 = 0.13658 0.00777 0.00878 -0.01052 AFIX 43 H30 2 0.946139 0.559182 0.211715 11.00000 -1.20000 AFIX 0 C31 1 0.940472 0.498130 0.255826 11.00000 0.05967 0.04725 = 0.12931 0.01168 0.01680 0.00582 AFIX 43 H31 2 0.989508 0.487710 0.212513 11.00000 -1.20000 AFIX 0 C32 1 0.891315 0.472470 0.321741 11.00000 0.05416 0.03919 = 0.07148 -0.00400 -0.00025 0.01088 C33 1 0.815836 0.488315 0.382278 11.00000 0.10644 0.04976 = 0.07949 -0.01940 0.01751 0.02475 AFIX 43 H33 2 0.780807 0.470773 0.425947 11.00000 -1.20000 AFIX 0 C34 1 0.793177 0.531248 0.376569 11.00000 0.13094 0.06841 = 0.10460 -0.02732 0.02364 0.02461 AFIX 43 H34 2 0.740993 0.542497 0.415176 11.00000 -1.20000 AFIX 0 C35 1 0.977934 0.300911 0.329863 11.00000 0.05814 0.04151 = 0.04548 0.00460 0.02942 0.00571 AFIX 43 H35 2 1.022392 0.287954 0.285681 11.00000 -1.20000 AFIX 0 C36 1 0.958843 0.342631 0.317036 11.00000 0.09448 0.04444 = 0.06236 -0.00238 0.05450 -0.00482 AFIX 43 H36 2 0.987815 0.357484 0.263074 11.00000 -1.20000 AFIX 0 C37 1 0.896975 0.363107 0.383239 11.00000 0.04157 0.04460 = 0.05124 -0.00158 0.01561 0.00950 C38 1 0.857464 0.340127 0.461433 11.00000 0.05748 0.05117 = 0.07161 -0.00096 0.04026 0.00269 AFIX 43 H38 2 0.815562 0.353044 0.508141 11.00000 -1.20000 AFIX 0 C39 1 0.878763 0.298668 0.471587 11.00000 0.07311 0.04946 = 0.06209 0.00488 0.03917 0.00120 AFIX 43 H39 2 0.853298 0.283880 0.528023 11.00000 -1.20000 AFIX 0 C40 1 1.018589 0.119150 0.375668 11.00000 0.03470 0.04866 = 0.03956 0.00344 0.01300 0.00837 AFIX 43 H40 2 1.078467 0.133247 0.353476 11.00000 -1.20000 AFIX 0 C41 1 1.013269 0.074938 0.365458 11.00000 0.06555 0.05389 = 0.05762 0.00752 0.01777 0.02330 AFIX 43 H41 2 1.067945 0.060263 0.336755 11.00000 -1.20000 AFIX 0 C42 1 0.926871 0.054817 0.398473 11.00000 0.04434 0.04434 = 0.04657 -0.00336 0.00491 -0.00024 C43 1 0.847000 0.077434 0.444554 11.00000 0.06657 0.04214 = 0.09198 0.01352 0.01825 -0.01008 AFIX 43 H43 2 0.788875 0.064050 0.471291 11.00000 -1.20000 AFIX 0 C44 1 0.859037 0.120814 0.448268 11.00000 0.04052 0.04703 = 0.06819 0.00007 0.02485 0.00638 AFIX 43 H44 2 0.804816 0.136222 0.475747 11.00000 -1.20000 AFIX 0 C45 1 0.920199 -0.113257 0.317080 11.00000 0.12157 0.09245 = 0.11965 -0.04260 0.05246 -0.01490 AFIX 43 H45 2 0.967465 -0.125467 0.274537 11.00000 -1.20000 AFIX 0 C46 1 0.930281 -0.071135 0.335865 11.00000 0.09727 0.05514 = 0.10744 -0.01355 0.04090 -0.01734 AFIX 43 H46 2 0.983291 -0.055464 0.307374 11.00000 -1.20000 AFIX 0 C47 1 0.860832 -0.052221 0.397583 11.00000 0.07623 0.03441 = 0.05928 -0.00964 0.01176 -0.00300 C48 1 0.785109 -0.076651 0.433767 11.00000 0.10484 0.05659 = 0.10281 0.00054 0.03698 0.01422 AFIX 43 H48 2 0.734431 -0.064795 0.473148 11.00000 -1.20000 AFIX 0 C49 1 0.781280 -0.119355 0.413301 11.00000 0.09348 0.05391 = 0.08963 0.00897 0.01187 -0.00727 AFIX 43 H49 2 0.729521 -0.135675 0.441756 11.00000 -1.20000 AFIX 0 P2 6 0.606986 0.211452 0.649204 11.00000 0.03145 0.03537 = 0.02640 -0.00065 0.00649 0.00030 O16 5 0.692188 0.240558 0.609751 11.00000 0.04810 0.05177 = 0.03425 -0.00764 0.01305 -0.00859 O17 5 0.488814 0.232610 0.641313 11.00000 0.03672 0.06154 = 0.03900 0.01680 0.01607 0.01360 O18 5 0.659199 0.190264 0.766556 11.00000 0.05352 0.06424 = 0.02850 0.00982 0.01273 0.00974 O19 5 0.577175 0.173335 0.556741 11.00000 0.05995 0.02735 = 0.03082 0.00084 0.00044 -0.00309 O20 5 0.538308 0.105798 0.395887 11.00000 0.04245 0.03072 = 0.03820 0.00216 0.00982 0.00578 O21 5 0.269147 0.124634 0.286222 11.00000 0.03008 0.05009 = 0.05700 0.00774 -0.01162 -0.00288 AFIX 147 H21 2 0.255642 0.142366 0.233732 11.00000 -1.50000 AFIX 0 O22 5 0.490495 -0.007655 0.483849 11.00000 0.09584 0.03462 = 0.09332 0.00058 -0.04009 -0.00971 O23 5 0.802035 0.001769 0.817560 11.00000 0.05535 0.04074 = 0.05290 0.01107 -0.01068 0.01401 N19 4 0.553896 0.058582 0.550659 11.00000 0.04720 0.02104 = 0.05398 0.01045 -0.00889 -0.00435 N20 4 0.646213 -0.001269 0.652375 11.00000 0.05089 0.02571 = 0.05783 0.01223 -0.00386 -0.00026 AFIX 43 H20A 2 0.649033 -0.028087 0.659378 11.00000 -1.20000 AFIX 0 C50 1 0.553855 0.181217 0.432219 11.00000 0.03761 0.03351 = 0.02449 0.00042 0.00897 -0.00386 AFIX 23 H50A 2 0.628256 0.182697 0.411358 11.00000 -1.20000 H50B 2 0.512676 0.207734 0.412042 11.00000 -1.20000 AFIX 0 C51 1 0.477078 0.145752 0.364263 11.00000 0.02981 0.02783 = 0.02397 0.00366 0.00575 0.00435 AFIX 13 H51 2 0.464670 0.150496 0.279408 11.00000 -1.20000 AFIX 0 C52 1 0.354782 0.140015 0.386732 11.00000 0.03749 0.03611 = 0.04814 0.00002 0.01529 0.00692 AFIX 13 H52 2 0.327847 0.166173 0.414346 11.00000 -1.20000 AFIX 0 C53 1 0.380365 0.106727 0.483979 11.00000 0.02743 0.05691 = 0.05872 0.01882 0.01038 -0.00188 AFIX 23 H53A 2 0.413357 0.119154 0.561503 11.00000 -1.20000 H53B 2 0.308835 0.091272 0.483426 11.00000 -1.20000 AFIX 0 C54 1 0.470173 0.078983 0.450867 11.00000 0.04363 0.03123 = 0.04910 0.00263 -0.00112 -0.00895 AFIX 13 H54 2 0.428545 0.057779 0.393971 11.00000 -1.20000 AFIX 0 C55 1 0.726993 0.021436 0.737400 11.00000 0.05257 0.03814 = 0.04126 0.00703 0.01598 0.00999 C56 1 0.715847 0.065646 0.727218 11.00000 0.05168 0.03231 = 0.04802 -0.00321 -0.00596 0.00377 AFIX 43 H56 2 0.764809 0.083023 0.783823 11.00000 -1.20000 AFIX 0 C57 1 0.633596 0.081844 0.634675 11.00000 0.04153 0.03238 = 0.05592 -0.00356 0.00309 0.01128 AFIX 43 H57 2 0.630254 0.110834 0.626800 11.00000 -1.20000 AFIX 0 C58 1 0.560441 0.015237 0.556162 11.00000 0.07218 0.02855 = 0.05392 0.00103 -0.00509 -0.00221 AFIX 6 O24 5 1.044269 0.185233 -0.225051 11.00000 0.04647 0.09880 = 0.04874 0.00034 0.00828 -0.00222 H24C 2 1.016728 0.176441 -0.169854 11.00000 -1.50000 H24D 2 1.065560 0.163124 -0.254005 11.00000 -1.50000 AFIX 6 O25 5 0.873383 0.149926 -0.145243 11.00000 0.05054 0.06250 = 0.04476 -0.01559 0.00297 0.00391 H25A 2 0.809809 0.163335 -0.177217 11.00000 -1.50000 H25B 2 0.895518 0.158756 -0.074453 11.00000 -1.50000 AFIX 6 O26 5 1.275015 0.651252 -0.123176 11.00000 0.03348 0.02968 = 0.04999 -0.00095 0.00909 0.00116 H26A 2 1.281690 0.625380 -0.136920 11.00000 -1.50000 H26B 2 1.209515 0.653035 -0.105476 11.00000 -1.50000 AFIX 6 O27 5 0.639744 0.279378 0.220125 11.00000 0.06245 0.02959 = 0.06871 0.00682 -0.00510 0.00149 H27A 2 0.600537 0.289421 0.264595 11.00000 -1.50000 H27B 2 0.666624 0.300717 0.192976 11.00000 -1.50000 AFIX 6 O28 5 0.581935 0.292697 0.419202 11.00000 0.11815 0.07755 = 0.06775 0.02164 0.01779 0.01480 H28A 2 0.631610 0.282463 0.479888 11.00000 -1.50000 H28B 2 0.540823 0.309659 0.447132 11.00000 -1.50000 AFIX 6 O33 5 1.193981 0.141954 -0.330095 11.00000 0.06373 0.04700 = 0.05312 -0.00472 -0.00135 -0.00726 H33A 2 1.236313 0.158196 -0.277604 11.00000 -1.50000 H33B 2 1.186535 0.119879 -0.292540 11.00000 -1.50000 AFIX 6 O35 5 1.309389 0.249025 0.246019 11.00000 0.05714 0.05653 = 0.06432 -0.00236 0.02247 -0.00124 H35A 2 1.249497 0.234358 0.210861 11.00000 -1.50000 H35B 2 1.305626 0.250848 0.317032 11.00000 -1.50000 AFIX 0 HKLF 4 1 -1 0 0 0 0 1 0 1 0 REM 3_a.res in P1 New:P21 REM wR2 = 0.1402, GooF = S = 1.021, Restrained GooF = 1.025 for all data REM R1 = 0.0534 for 12944 Fo > 4sig(Fo) and 0.0635 for all 15105 data REM 1042 parameters refined using 49 restraints END WGHT 0.0774 2.0979 REM Instructions for potential hydrogen bonds HTAB O1 O18_$1 HTAB O1 O26_$3 HTAB O2 O17_$1 HTAB O3 O35 HTAB O3 O27_$5 HTAB O4 O10 HTAB O4 O24 HTAB O6 O33_$7 HTAB O8 O26_$4 HTAB O8 O27 HTAB O13 O16_$8 HTAB N18 O23_$9 HTAB C1 O20_$2 HTAB C4 O23_$9 HTAB C6 O17_$1 HTAB C20 O12_$4 HTAB C21 O1_$10 HTAB C24 O11 HTAB C27 O35 HTAB C31 O23_$9 HTAB C35 O5 HTAB C39 O7 HTAB C40 O5 HTAB C40 O21_$5 HTAB C44 O7 HTAB O21 O10_$10 HTAB N20 O14_$6 HTAB C50 O8 HTAB C53 O19 HTAB C56 O25_$7 HTAB C57 O19 REM Highest difference peak 0.901, deepest hole -0.333, 1-sigma level 0.066 Q1 1 0.6570 0.2103 0.5966 11.00000 0.05 0.90 Q2 1 1.1420 0.1991 0.0287 11.00000 0.05 0.42 Q3 1 0.9139 0.1951 0.4817 11.00000 0.05 0.38 Q4 1 1.1791 0.2596 0.6098 11.00000 0.05 0.38 Q5 1 0.7066 0.2117 0.7585 11.00000 0.05 0.34 Q6 1 0.9191 0.2266 0.4772 11.00000 0.05 0.32 Q7 1 1.3425 0.2769 0.4858 11.00000 0.05 0.31 Q8 1 0.5886 0.1851 0.7001 11.00000 0.05 0.31 Q9 1 0.9908 0.1079 0.4413 11.00000 0.05 0.29 Q10 1 0.7408 0.1979 0.3636 11.00000 0.05 0.28 ; _shelx_res_checksum 7126 _shelx_fab_file ; -14 0 4 0.2037 -0.0033 -13 -9 0 0.0750 -0.6893 -13 -8 0 -0.8582 0.7681 -13 -7 0 -0.3454 -0.9260 -13 -6 0 -1.1379 0.2332 -13 -5 -1 0.6049 0.0398 -13 -5 0 -0.4201 0.8324 -13 -4 -1 0.1298 -1.2020 -13 -4 0 -0.3279 0.7970 -13 -3 -1 -0.0332 -0.1298 -13 -3 0 1.5400 -0.1968 -13 -2 -1 -1.2922 -0.6938 -13 -2 0 0.5676 0.0480 -13 -1 -1 0.0682 -0.0236 -13 -1 0 0.3538 -1.5542 -13 0 1 1.2215 -0.0021 -13 0 2 -0.5176 -0.0944 -13 0 3 1.7809 -0.0891 -13 0 4 0.2446 0.0262 -13 0 5 -0.6329 0.0773 -13 0 6 0.6424 -0.0047 -13 0 7 1.5271 0.1377 -13 0 8 0.1927 -0.0387 -13 1 1 0.4040 0.7223 -13 1 2 -0.1399 -0.1337 -13 1 3 -0.2566 -0.9904 -13 1 4 1.2524 0.6061 -13 1 5 -0.4247 -0.5012 -13 1 6 -0.0197 -1.0547 -13 1 7 0.3115 -0.0695 -13 1 8 0.0116 1.1698 -13 2 1 1.1191 -0.4691 -13 2 2 -0.2764 1.0423 -13 2 3 0.3974 -0.3827 -13 2 4 0.4477 0.1214 -13 2 5 0.3532 0.1377 -13 2 6 0.1419 0.0297 -13 2 7 1.5939 -0.8547 -13 2 8 0.5811 0.0926 -13 3 1 1.0307 0.1685 -13 3 2 0.5381 -0.1258 -13 3 3 -0.1509 0.1079 -13 3 4 -0.1924 -0.2028 -13 3 5 0.8920 -0.0894 -13 3 6 -0.7781 -0.2580 -13 3 7 -0.2712 -0.0252 -13 3 8 1.0201 1.3508 -13 4 1 -1.0061 0.2460 -13 4 2 0.5202 0.7738 -13 4 3 0.3849 0.2344 -13 4 4 -0.0075 0.0220 -13 4 5 0.2903 -0.1736 -13 4 6 1.4780 0.1953 -13 4 7 1.0207 -1.2773 -13 4 8 0.4839 -0.2816 -13 5 1 0.4476 -0.5680 -13 5 2 -0.9361 -0.4927 -13 5 3 0.1971 0.5842 -13 5 4 0.0000 0.1503 -13 5 5 -0.7193 -0.9320 -13 5 6 -0.7674 0.3312 -13 5 7 -0.5939 0.2328 -13 5 8 0.4620 0.2877 -13 6 1 0.1671 1.3608 -13 6 2 0.1236 -0.2170 -13 6 3 -0.3441 -0.0833 -13 6 4 0.2652 0.9114 -13 6 5 1.2549 -0.0823 -13 6 6 1.0385 0.1610 -13 6 7 1.1280 -0.9856 -13 6 8 1.0458 -0.4211 -13 7 1 0.3076 -0.6420 -13 7 2 -1.0939 0.6172 -13 7 3 0.9715 -0.5658 -13 7 4 -1.5233 -0.6611 -13 7 5 -0.2524 -0.3748 -13 7 6 -0.5242 0.0394 -13 7 7 -1.2065 -0.3897 -13 7 8 0.5402 0.7089 -13 8 1 0.6673 0.4199 -13 8 2 -0.2339 -0.3007 -13 8 3 -0.0735 0.9607 -13 8 4 0.8220 0.6682 -13 8 5 0.1220 -0.3630 -13 8 6 1.6514 1.1864 -13 8 7 0.4754 -0.7103 -13 9 1 0.2895 -1.7493 -13 9 2 0.1499 0.6397 -13 9 3 0.1425 -1.5578 -13 9 4 -0.2006 0.7048 -13 9 5 -0.3617 -0.9257 -13 9 6 0.3731 -0.2578 -13 9 7 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0.2982 1.7472 12 -9 -1 1.1306 -0.9027 12 -8 -9 -0.4307 -0.9768 12 -8 -8 1.0070 -0.1489 12 -8 -7 0.0694 1.2002 12 -8 -6 1.4539 -0.1014 12 -8 -5 1.0501 0.5579 12 -8 -4 0.6118 -0.5352 12 -8 -3 1.2338 -1.3260 12 -8 -2 -0.5751 -0.6208 12 -8 -1 0.0323 0.1019 12 -7 -9 0.5162 -0.3577 12 -7 -8 1.1714 -0.5823 12 -7 -7 0.8561 -0.0056 12 -7 -6 -1.1412 -1.3248 12 -7 -5 -0.4961 -0.1109 12 -7 -4 -1.4778 0.4846 12 -7 -3 -1.3628 0.1166 12 -7 -2 1.0762 0.3371 12 -7 -1 -0.8213 0.4962 12 -6 -9 -0.4922 0.1079 12 -6 -8 0.4500 -0.8823 12 -6 -7 1.1346 1.8970 12 -6 -6 0.2880 1.1396 12 -6 -5 2.9171 -0.2539 12 -6 -4 0.4608 0.9002 12 -6 -3 0.7543 -1.2861 12 -6 -2 -0.0642 -0.8681 12 -6 -1 0.5782 -0.3332 12 -5 -10 0.2145 -0.1488 12 -5 -9 0.2154 0.2078 12 -5 -8 0.1564 -1.1719 12 -5 -7 1.5341 -1.1303 12 -5 -6 -1.4811 -0.7515 12 -5 -5 -0.4344 -1.1079 12 -5 -4 -0.8296 -0.0627 12 -5 -3 -0.9781 0.6441 12 -5 -2 -0.1649 0.0190 12 -5 -1 0.3670 0.0743 12 -4 -10 -0.3054 -0.7704 12 -4 -9 0.0924 0.3949 12 -4 -8 -0.1677 -0.3014 12 -4 -7 0.9151 0.4612 12 -4 -6 1.1688 1.3953 12 -4 -5 1.0718 0.3587 12 -4 -4 1.5641 -0.1308 12 -4 -3 0.4440 -1.1642 12 -4 -2 -0.2128 -0.2867 12 -4 -1 0.7869 -1.0238 12 -3 -10 -0.0330 -0.1641 12 -3 -9 0.1044 -1.1580 12 -3 -8 0.2975 -0.1927 12 -3 -7 0.5876 -1.2071 12 -3 -6 0.3642 -1.1755 12 -3 -5 -0.7155 -0.2347 12 -3 -4 -0.4796 0.1508 12 -3 -3 0.2696 0.1525 12 -3 -2 0.0662 -0.6132 12 -3 -1 -0.5262 0.4796 12 -2 -10 -0.8414 0.4693 12 -2 -9 0.7745 -0.3544 12 -2 -8 0.5181 -0.7827 12 -2 -7 0.7461 0.5106 12 -2 -6 0.8974 0.7985 12 -2 -5 2.0384 -0.6397 12 -2 -4 0.0931 0.0360 12 -2 -3 0.4754 -0.3043 12 -2 -2 1.0687 -0.7049 12 -2 -1 0.3392 -1.3684 12 -1 -10 0.2525 -0.8402 12 -1 -9 -0.9901 0.0363 12 -1 -8 0.8251 -0.9911 12 -1 -7 0.6902 -0.7424 12 -1 -6 -0.7795 -0.0274 12 -1 -5 0.4595 0.1247 12 -1 -4 0.1397 0.2463 12 -1 -3 0.1860 -0.3064 12 -1 -2 -1.1777 0.8189 12 -1 -1 1.3069 -0.9458 12 0 0 2.1196 0.0451 12 0 1 0.5865 0.0450 12 0 2 -0.7556 -0.0150 12 0 3 -1.1416 0.0696 12 1 0 -0.6276 -1.0126 12 1 1 1.0804 1.1491 12 1 2 0.5423 -0.1434 12 1 3 0.0125 0.0994 12 2 0 0.1549 -0.7601 12 2 1 -0.2085 -0.8214 12 2 2 -0.5542 0.4204 12 2 3 -0.0340 0.8840 12 3 0 -1.4249 0.9830 12 3 1 1.4621 -0.2563 12 3 2 0.5489 -0.6232 12 3 3 0.4394 -0.1774 12 4 0 -0.3742 0.1864 12 4 1 -1.5710 -0.4019 12 4 2 -0.4602 0.5950 12 4 3 0.1805 0.1695 12 5 0 0.2941 1.8695 12 5 1 0.2158 -0.2756 12 5 2 0.8274 -0.3046 12 5 3 -0.2841 -0.8944 12 6 0 -0.5825 0.3366 12 6 1 -1.6322 0.0334 12 6 2 -0.5163 0.1540 12 6 3 0.2265 1.5533 12 7 0 -0.1318 1.3716 12 7 1 -0.0723 1.1833 12 7 2 0.9330 -1.3839 12 7 3 -0.3825 -0.3284 12 8 0 0.7898 -0.1168 12 8 1 -1.5330 0.2982 12 8 2 -1.6164 0.7471 12 9 0 0.0415 1.5332 12 9 1 1.3571 1.5042 12 9 2 -0.3748 -0.4014 12 10 0 0.0977 -1.7367 12 10 1 -0.5840 0.1860 12 10 2 -0.6677 1.3929 12 11 0 -0.1487 1.3707 12 11 1 0.9878 0.2093 12 11 2 0.1901 0.4915 12 12 0 -0.4104 -0.6483 12 12 1 -0.3843 0.1634 12 12 2 -0.2797 0.6915 12 13 0 0.6578 0.1708 12 13 1 -0.4810 0.4664 12 14 0 -0.0038 -0.0523 12 14 1 0.4309 0.2753 12 15 0 -0.9904 -0.9072 12 15 1 -0.0199 0.6021 12 16 0 0.1481 0.1806 12 17 0 -0.2928 0.3522 13 -14 -4 0.1103 -0.7201 13 -14 -3 -0.1373 0.0621 13 -13 -5 -0.1622 0.3167 13 -13 -4 -0.1944 -0.4347 13 -13 -3 0.8593 -0.5383 13 -13 -2 0.8719 0.3936 13 -12 -6 0.6599 -0.0176 13 -12 -5 0.0055 0.3512 13 -12 -4 -0.3971 -0.2866 13 -12 -3 -0.0515 -0.1950 13 -12 -2 0.4644 0.3341 13 -12 -1 -0.2686 0.9584 13 -11 -6 0.0025 -0.0126 13 -11 -5 0.3279 -0.2845 13 -11 -4 0.3094 0.3164 13 -11 -3 0.1090 0.1298 13 -11 -2 1.3779 -0.0917 13 -11 -1 -0.6152 1.2352 13 -10 -7 -0.0813 -0.1491 13 -10 -6 1.0704 -0.1673 13 -10 -5 -0.0948 -0.5500 13 -10 -4 0.1404 -0.3098 13 -10 -3 0.2459 -0.2775 13 -10 -2 -0.2043 0.0156 13 -10 -1 1.1260 0.6062 13 -9 -7 -0.9150 -1.0907 13 -9 -6 0.3731 0.2578 13 -9 -5 -0.3617 0.9257 13 -9 -4 -0.2006 -0.7048 13 -9 -3 0.1425 1.5578 13 -9 -2 0.1499 -0.6397 13 -9 -1 0.2895 1.7493 13 -8 -7 0.4754 0.7103 13 -8 -6 1.6514 -1.1864 13 -8 -5 0.1220 0.3630 13 -8 -4 0.8220 -0.6682 13 -8 -3 -0.0735 -0.9607 13 -8 -2 -0.2339 0.3007 13 -8 -1 0.6673 -0.4199 13 -7 -8 0.5402 -0.7089 13 -7 -7 -1.2065 0.3897 13 -7 -6 -0.5242 -0.0394 13 -7 -5 -0.2524 0.3748 13 -7 -4 -1.5233 0.6611 13 -7 -3 0.9715 0.5658 13 -7 -2 -1.0939 -0.6172 13 -7 -1 0.3076 0.6420 13 -6 -8 1.0458 0.4211 13 -6 -7 1.1280 0.9856 13 -6 -6 1.0385 -0.1610 13 -6 -5 1.2549 0.0823 13 -6 -4 0.2652 -0.9114 13 -6 -3 -0.3441 0.0833 13 -6 -2 0.1236 0.2170 13 -6 -1 0.1671 -1.3608 13 -5 -8 0.4620 -0.2877 13 -5 -7 -0.5939 -0.2328 13 -5 -6 -0.7674 -0.3312 13 -5 -5 -0.7193 0.9320 13 -5 -4 0.0000 -0.1503 13 -5 -3 0.1971 -0.5842 13 -5 -2 -0.9361 0.4927 13 -5 -1 0.4476 0.5680 13 -4 -8 0.4839 0.2816 13 -4 -7 1.0207 1.2773 13 -4 -6 1.4780 -0.1953 13 -4 -5 0.2903 0.1736 13 -4 -4 -0.0075 -0.0220 13 -4 -3 0.3849 -0.2344 13 -4 -2 0.5202 -0.7738 13 -4 -1 -1.0061 -0.2460 13 -3 -8 1.0201 -1.3508 13 -3 -7 -0.2712 0.0252 13 -3 -6 -0.7781 0.2580 13 -3 -5 0.8920 0.0894 13 -3 -4 -0.1924 0.2028 13 -3 -3 -0.1509 -0.1079 13 -3 -2 0.5381 0.1258 13 -3 -1 1.0307 -0.1685 13 -2 -8 0.5811 -0.0926 13 -2 -7 1.5939 0.8547 13 -2 -6 0.1419 -0.0297 13 -2 -5 0.3532 -0.1377 13 -2 -4 0.4477 -0.1214 13 -2 -3 0.3974 0.3827 13 -2 -2 -0.2764 -1.0423 13 -2 -1 1.1191 0.4691 13 -1 -8 0.0116 -1.1698 13 -1 -7 0.3115 0.0695 13 -1 -6 -0.0197 1.0547 13 -1 -5 -0.4247 0.5012 13 -1 -4 1.2524 -0.6061 13 -1 -3 -0.2566 0.9904 13 -1 -2 -0.1399 0.1337 13 -1 -1 0.4040 -0.7223 13 0 0 0.6568 0.0578 13 0 1 -0.7080 0.0597 13 1 0 0.3538 1.5542 13 1 1 0.0682 0.0236 13 2 0 0.5676 -0.0480 13 2 1 -1.2922 0.6938 13 3 0 1.5400 0.1968 13 3 1 -0.0332 0.1298 13 4 0 -0.3279 -0.7970 13 4 1 0.1298 1.2020 13 5 0 -0.4201 -0.8324 13 5 1 0.6049 -0.0398 13 6 0 -1.1379 -0.2332 13 7 0 -0.3454 0.9260 13 8 0 -0.8582 -0.7681 13 9 0 0.0750 0.6893 14 -1 -4 -0.0921 0.7230 0 0 0 0.0 0.0 ; _shelx_fab_checksum 78417 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 Co1 Co 1.40820(7) 0.21333(3) -0.05025(7) 0.02565(18) Uani 1 1 d . . . . . Co2 Co 0.94567(7) 0.20969(3) 0.40594(7) 0.0306(2) Uani 1 1 d D . . . . P1 P 1.02776(14) 0.19534(5) 0.14963(14) 0.0266(3) Uani 1 1 d . . . . . O1 O 1.5877(3) 0.20869(16) -0.0444(4) 0.0366(10) Uani 1 1 d . . . . . H1A H 1.593810 0.202716 -0.113643 0.055 Uiso 1 1 d R U . . . H1B H 1.619661 0.187538 -0.001790 0.055 Uiso 1 1 d R U . . . O2 O 1.3465(4) 0.20935(16) -0.2356(3) 0.0340(9) Uani 1 1 d D . . . . H2A H 1.333041 0.238170 -0.259879 0.051 Uiso 1 1 d R U . . . H2B H 1.411786 0.203488 -0.268051 0.051 Uiso 1 1 d R U . . . O3 O 1.4656(4) 0.22034(15) 0.1332(4) 0.0403(11) Uani 1 1 d D . . . . H3A H 1.405518 0.219102 0.161550 0.060 Uiso 1 1 d DR U . . . H3B H 1.493092 0.245231 0.150730 0.060 Uiso 1 1 d DR U . . . O4 O 1.2291(4) 0.21731(16) -0.0425(4) 0.0402(11) Uani 1 1 d . . . . . H4A H 1.209076 0.194526 -0.013554 0.060 Uiso 1 1 d R U . . . H4B H 1.180825 0.218468 -0.112922 0.060 Uiso 1 1 d R U . . . O5 O 1.0207(4) 0.20821(17) 0.2701(4) 0.0393(10) Uani 1 1 d . . . . . O6 O 1.1226(4) 0.2108(2) 0.5180(4) 0.0570(13) Uani 1 1 d . . . . . H6A H 1.143636 0.236376 0.547836 0.085 Uiso 1 1 d R U . . . H6B H 1.130306 0.195616 0.583285 0.085 Uiso 1 1 d R U . . . O7 O 0.8890(5) 0.2089(2) 0.5617(4) 0.0539(13) Uani 1 1 d G . . . . H7A H 0.907174 0.190729 0.616356 0.081 Uiso 1 1 d DG U . . . H7B H 0.828969 0.221570 0.572385 0.081 Uiso 1 1 d DG U . . . O8 O 0.7683(4) 0.20796(17) 0.3019(4) 0.0385(10) Uani 1 1 d . . . . . H8A H 0.760882 0.193893 0.235985 0.058 Uiso 1 1 d DR U . . . H8B H 0.743114 0.233194 0.275890 0.058 Uiso 1 1 d R U . . . O9 O 0.9462(4) 0.15867(14) 0.0977(4) 0.0377(11) Uani 1 1 d D . . . . O10 O 1.1547(4) 0.18834(15) 0.1466(4) 0.0321(10) Uani 1 1 d . . . . . O11 O 0.9867(4) 0.23530(15) 0.0628(4) 0.0371(11) Uani 1 1 d . . . . . O12 O 0.8955(4) 0.32088(15) 0.0185(4) 0.0381(11) Uani 1 1 d . . . . . O13 O 0.8170(6) 0.30188(17) -0.2544(5) 0.0553(15) Uani 1 1 d . . . . . H13 H 0.758144 0.287362 -0.283090 0.083 Uiso 1 1 calc R U . . . O14 O 1.3291(5) 0.40978(16) 0.3162(5) 0.0515(14) Uani 1 1 d . . . . . O15 O 1.0179(6) 0.42464(16) -0.0077(6) 0.0676(19) Uani 1 1 d . U . . . N1 N 1.4152(5) 0.28154(18) -0.0726(5) 0.0306(13) Uani 1 1 d . . . . . N2 N 1.4011(5) 0.14469(18) -0.0474(5) 0.0358(14) Uani 1 1 d . . . . . N3 N 0.9356(5) 0.2773(2) 0.4035(5) 0.0369(15) Uani 1 1 d . . . . . N4 N 0.9415(5) 0.1415(2) 0.4157(5) 0.0368(15) Uani 1 1 d . . . . . N5 N 1.3144(7) 0.5621(2) -0.1464(7) 0.0541(18) Uani 1 1 d D . . . . N6 N 1.3539(7) -0.1358(2) -0.1482(7) 0.0568(19) Uani 1 1 d . . . . . N7 N 0.8460(10) 0.5562(3) 0.3160(10) 0.086(3) Uani 1 1 d . U . . . N8 N 0.8486(10) -0.1378(3) 0.3547(9) 0.080(3) Uani 1 1 d . . . . . N9 N 1.3347(6) 0.4313(2) -0.0986(6) 0.0484(16) Uani 1 1 d . . . . . N10 N 1.4028(6) 0.4109(2) -0.1404(6) 0.0464(16) Uani 1 1 d . . . . . N11 N 1.3592(7) 0.0125(3) -0.0624(7) 0.0620(19) Uani 1 1 d . . . . . N12 N 1.4074(7) -0.0049(2) -0.1244(7) 0.0586(19) Uani 1 1 d . . . . . N13 N 0.9202(7) 0.4282(2) 0.3200(7) 0.0567(18) Uani 1 1 d . . . . . N14 N 0.8722(7) 0.4071(2) 0.3808(7) 0.0548(18) Uani 1 1 d . . . . . N15 N 0.9289(7) 0.0111(3) 0.3822(8) 0.068(2) Uani 1 1 d . . . . . N16 N 0.8542(8) -0.0075(2) 0.4182(7) 0.065(2) Uani 1 1 d . . . . . N17 N 1.0728(5) 0.35765(18) 0.0522(5) 0.0351(13) Uani 1 1 d . . . . . N18 N 1.1729(5) 0.41568(18) 0.1512(5) 0.0404(14) Uani 1 1 d . . . . . H18 H 1.182385 0.442395 0.156328 0.048 Uiso 1 1 calc R U . . . C1 C 1.3918(9) 0.5395(3) -0.1912(8) 0.054(2) Uani 1 1 d . . . . . H1 H 1.439451 0.553749 -0.229708 0.065 Uiso 1 1 calc R U . . . C2 C 1.4013(8) 0.4964(3) -0.1812(8) 0.054(2) Uani 1 1 d . . . . . H2 H 1.452557 0.481572 -0.214185 0.065 Uiso 1 1 calc R U . . . C3 C 1.3321(7) 0.4760(2) -0.1205(7) 0.0418(18) Uani 1 1 d . . . . . C4 C 1.2553(9) 0.4979(2) -0.0745(9) 0.059(2) Uani 1 1 d . . . . . H4 H 1.208581 0.484462 -0.033489 0.071 Uiso 1 1 calc R U . . . C5 C 1.2495(9) 0.5414(3) -0.0912(9) 0.060(2) Uani 1 1 d . . . . . H5 H 1.196277 0.556449 -0.061382 0.072 Uiso 1 1 calc R U . . . C6 C 1.4700(7) 0.2991(2) -0.1457(7) 0.0383(17) Uani 1 1 d . . . . . H6 H 1.511208 0.281771 -0.184008 0.046 Uiso 1 1 calc R U . . . C7 C 1.4692(8) 0.3417(2) -0.1678(7) 0.0470(19) Uani 1 1 d . . . . . H7 H 1.511409 0.352758 -0.217001 0.056 Uiso 1 1 calc R U . . . C8 C 1.4050(6) 0.3670(2) -0.1158(6) 0.0355(16) Uani 1 1 d . . . . . C9 C 1.3506(7) 0.3492(2) -0.0374(8) 0.0459(19) Uani 1 1 d . . . . . H9 H 1.309259 0.365853 0.002530 0.055 Uiso 1 1 calc R U . . . C10 C 1.3581(7) 0.3064(2) -0.0188(7) 0.0435(19) Uani 1 1 d . . . . . H10 H 1.321052 0.294795 0.033999 0.052 Uiso 1 1 calc R U . . . C11 C 1.4576(7) 0.1223(2) -0.1108(7) 0.0406(18) Uani 1 1 d . . . . . H11 H 1.503983 0.136457 -0.150919 0.049 Uiso 1 1 calc R U . . . C12 C 1.4504(7) 0.0791(3) -0.1196(8) 0.0468(19) Uani 1 1 d . . . . . H12 H 1.491450 0.064523 -0.164095 0.056 Uiso 1 1 calc R U . . . C13 C 1.3803(8) 0.0581(2) -0.0603(7) 0.047(2) Uani 1 1 d . . . . . C14 C 1.3217(9) 0.0810(3) 0.0038(10) 0.065(3) Uani 1 1 d . . . . . H14 H 1.273901 0.067638 0.043825 0.078 Uiso 1 1 calc R U . . . C15 C 1.3335(8) 0.1243(2) 0.0091(7) 0.0460(19) Uani 1 1 d . . . . . H15 H 1.293253 0.139517 0.053194 0.055 Uiso 1 1 calc R U . . . C16 C 1.4142(9) -0.1148(3) -0.2104(10) 0.062(3) Uani 1 1 d . . . . . H16 H 1.445720 -0.129796 -0.262141 0.074 Uiso 1 1 calc R U . . . C17 C 1.4325(10) -0.0724(3) -0.2030(11) 0.070(3) Uani 1 1 d . . . . . H17 H 1.475342 -0.058939 -0.247829 0.084 Uiso 1 1 calc R U . . . C18 C 1.3849(7) -0.0505(2) -0.1264(9) 0.051(2) Uani 1 1 d . . . . . C19 C 1.3191(8) -0.0711(3) -0.0602(9) 0.057(2) Uani 1 1 d . . . . . H19 H 1.284978 -0.056429 -0.009763 0.069 Uiso 1 1 calc R U . . . C20 C 1.3069(8) -0.1140(3) -0.0726(9) 0.057(2) Uani 1 1 d . . . . . H20 H 1.265341 -0.128398 -0.028135 0.068 Uiso 1 1 calc R U . . . C21 C 0.8647(6) 0.2465(2) 0.0329(7) 0.0395(16) Uani 1 1 d . . . . . H21A H 0.842365 0.252874 0.104341 0.047 Uiso 1 1 calc R U . . . H21B H 0.816318 0.223206 -0.006447 0.047 Uiso 1 1 calc R U . . . C22 C 0.8420(6) 0.2839(2) -0.0470(7) 0.0370(16) Uani 1 1 d . . . . . H22 H 0.755736 0.288295 -0.075582 0.044 Uiso 1 1 calc R U . . . C23 C 0.8915(7) 0.2815(2) -0.1556(6) 0.0377(17) Uani 1 1 d . . . . . H23 H 0.905278 0.252408 -0.174328 0.045 Uiso 1 1 calc R U . . . C24 C 1.0084(7) 0.3053(2) -0.1143(6) 0.0395(16) Uani 1 1 d . . . . . H24A H 1.071860 0.287759 -0.067221 0.047 Uiso 1 1 calc R U . . . H24B H 1.032127 0.316871 -0.180425 0.047 Uiso 1 1 calc R U . . . C25 C 0.9747(6) 0.3393(2) -0.0405(6) 0.0349(15) Uani 1 1 d . . . . . H25 H 0.932760 0.361697 -0.092859 0.042 Uiso 1 1 calc R U . . . C26 C 1.1461(6) 0.3325(2) 0.1348(6) 0.0335(15) Uani 1 1 d . . . . . H26 H 1.134457 0.303708 0.130218 0.040 Uiso 1 1 calc R U . . . C27 C 1.2340(6) 0.3483(2) 0.2220(7) 0.0356(15) Uani 1 1 d . . . . . H27 H 1.285562 0.330282 0.274256 0.043 Uiso 1 1 calc R U . . . C28 C 1.2503(6) 0.3919(2) 0.2366(6) 0.0364(16) Uani 1 1 d . . . . . C29 C 1.0835(7) 0.4012(2) 0.0601(7) 0.0407(17) Uani 1 1 d . . . . . C30 C 0.9138(12) 0.5410(4) 0.2562(14) 0.097(4) Uani 1 1 d . . . . . H30 H 0.946139 0.559182 0.211715 0.117 Uiso 1 1 calc R U . . . C31 C 0.9405(9) 0.4981(3) 0.2558(12) 0.081(3) Uani 1 1 d . . . . . H31 H 0.989508 0.487710 0.212513 0.097 Uiso 1 1 calc R U . . . C32 C 0.8913(8) 0.4725(3) 0.3217(9) 0.059(2) Uani 1 1 d . . . . . C33 C 0.8158(11) 0.4883(3) 0.3823(10) 0.080(3) Uani 1 1 d . . . . . H33 H 0.780807 0.470773 0.425947 0.096 Uiso 1 1 calc R U . . . C34 C 0.7932(14) 0.5312(4) 0.3766(13) 0.103(5) Uani 1 1 d . . . . . H34 H 0.740993 0.542497 0.415176 0.124 Uiso 1 1 calc R U . . . C35 C 0.9779(7) 0.3009(2) 0.3299(7) 0.0454(19) Uani 1 1 d . . . . . H35 H 1.022392 0.287954 0.285681 0.054 Uiso 1 1 calc R U . . . C36 C 0.9588(9) 0.3426(3) 0.3170(8) 0.060(3) Uani 1 1 d . . . . . H36 H 0.987815 0.357484 0.263074 0.073 Uiso 1 1 calc R U . . . C37 C 0.8970(7) 0.3631(3) 0.3832(8) 0.0453(19) Uani 1 1 d . . . . . C38 C 0.8575(8) 0.3401(3) 0.4614(9) 0.056(2) Uani 1 1 d . . . . . H38 H 0.815562 0.353044 0.508141 0.067 Uiso 1 1 calc R U . . . C39 C 0.8788(9) 0.2987(3) 0.4716(9) 0.057(2) Uani 1 1 d . . . . . H39 H 0.853298 0.283880 0.528023 0.069 Uiso 1 1 calc R U . . . C40 C 1.0186(7) 0.1192(2) 0.3757(7) 0.0405(17) Uani 1 1 d . . . . . H40 H 1.078467 0.133247 0.353476 0.049 Uiso 1 1 calc R U . . . C41 C 1.0133(9) 0.0749(3) 0.3655(8) 0.059(2) Uani 1 1 d . . . . . H41 H 1.067945 0.060263 0.336755 0.071 Uiso 1 1 calc R U . . . C42 C 0.9269(8) 0.0548(3) 0.3985(7) 0.047(2) Uani 1 1 d . . . . . C43 C 0.8470(10) 0.0774(3) 0.4446(10) 0.068(3) Uani 1 1 d . . . . . H43 H 0.788875 0.064050 0.471291 0.081 Uiso 1 1 calc R U . . . C44 C 0.8590(8) 0.1208(3) 0.4483(8) 0.050(2) Uani 1 1 d . . . . . H44 H 0.804816 0.136222 0.475747 0.060 Uiso 1 1 calc R U . . . C45 C 0.9202(14) -0.1133(4) 0.3171(14) 0.107(5) Uani 1 1 d . . . . . H45 H 0.967465 -0.125467 0.274537 0.129 Uiso 1 1 calc R U . . . C46 C 0.9303(12) -0.0711(3) 0.3359(11) 0.084(3) Uani 1 1 d . . . . . H46 H 0.983291 -0.055464 0.307374 0.101 Uiso 1 1 calc R U . . . C47 C 0.8608(9) -0.0522(3) 0.3976(9) 0.058(2) Uani 1 1 d . . . . . C48 C 0.7851(12) -0.0767(3) 0.4338(12) 0.087(3) Uani 1 1 d . . . . . H48 H 0.734431 -0.064795 0.473148 0.104 Uiso 1 1 calc R U . . . C49 C 0.7813(12) -0.1194(3) 0.4133(11) 0.082(3) Uani 1 1 d . . . . . H49 H 0.729521 -0.135675 0.441756 0.098 Uiso 1 1 calc R U . . . P2 P 0.60699(13) 0.21145(6) 0.64920(13) 0.0314(3) Uani 1 1 d . . . . . O16 O 0.6922(4) 0.24056(17) 0.6098(4) 0.0444(12) Uani 1 1 d D . . . . O17 O 0.4888(4) 0.23261(17) 0.6413(4) 0.0446(12) Uani 1 1 d . . . . . O18 O 0.6592(5) 0.19026(18) 0.7666(4) 0.0485(13) Uani 1 1 d . . . . . O19 O 0.5772(5) 0.17334(14) 0.5567(4) 0.0419(12) Uani 1 1 d . . . . . O20 O 0.5383(4) 0.10580(14) 0.3959(4) 0.0374(11) Uani 1 1 d . . . . . O21 O 0.2691(4) 0.12463(17) 0.2862(5) 0.0506(14) Uani 1 1 d . . . . . H21 H 0.255642 0.142366 0.233732 0.076 Uiso 1 1 calc R U . . . O22 O 0.4905(7) -0.00766(19) 0.4838(7) 0.088(2) Uani 1 1 d . U . . . O23 O 0.8020(5) 0.00177(17) 0.8176(5) 0.0550(15) Uani 1 1 d . . . . . N19 N 0.5539(6) 0.05858(18) 0.5507(6) 0.0455(16) Uani 1 1 d . . . . . N20 N 0.6462(6) -0.00127(19) 0.6524(6) 0.0487(17) Uani 1 1 d . . . . . H20A H 0.649033 -0.028087 0.659378 0.058 Uiso 1 1 calc R U . . . C50 C 0.5539(6) 0.1812(2) 0.4322(5) 0.0318(14) Uani 1 1 d . . . . . H50A H 0.628256 0.182697 0.411358 0.038 Uiso 1 1 calc R U . . . H50B H 0.512676 0.207734 0.412042 0.038 Uiso 1 1 calc R U . . . C51 C 0.4771(6) 0.14575(19) 0.3643(5) 0.0276(13) Uani 1 1 d . . . . . H51 H 0.464670 0.150496 0.279408 0.033 Uiso 1 1 calc R U . . . C52 C 0.3548(6) 0.1400(2) 0.3867(7) 0.0399(17) Uani 1 1 d . . . . . H52 H 0.327847 0.166173 0.414346 0.048 Uiso 1 1 calc R U . . . C53 C 0.3804(6) 0.1067(3) 0.4840(7) 0.0480(19) Uani 1 1 d . . . . . H53A H 0.413357 0.119154 0.561503 0.058 Uiso 1 1 calc R U . . . H53B H 0.308835 0.091272 0.483426 0.058 Uiso 1 1 calc R U . . . C54 C 0.4702(7) 0.0790(2) 0.4509(7) 0.0442(18) Uani 1 1 d . . . . . H54 H 0.428545 0.057779 0.393971 0.053 Uiso 1 1 calc R U . . . C55 C 0.7270(7) 0.0214(2) 0.7374(7) 0.0434(18) Uani 1 1 d . . . . . C56 C 0.7158(7) 0.0656(2) 0.7272(7) 0.0481(19) Uani 1 1 d . . . . . H56 H 0.764809 0.083023 0.783823 0.058 Uiso 1 1 calc R U . . . C57 C 0.6336(7) 0.0818(2) 0.6347(7) 0.0455(18) Uani 1 1 d . . . . . H57 H 0.630254 0.110834 0.626800 0.055 Uiso 1 1 calc R U . . . C58 C 0.5604(8) 0.0152(2) 0.5562(8) 0.056(2) Uani 1 1 d . . . . . O24 O 1.0443(6) 0.1852(2) -0.2251(5) 0.0657(17) Uani 1 1 d G . . . . H24C H 1.016728 0.176441 -0.169854 0.099 Uiso 1 1 d DG U . . . H24D H 1.065560 0.163124 -0.254005 0.099 Uiso 1 1 d DG U . . . O25 O 0.8734(5) 0.1499(2) -0.1452(5) 0.0547(15) Uani 1 1 d G . . . . H25A H 0.809809 0.163335 -0.177217 0.082 Uiso 1 1 d G U . . . H25B H 0.895518 0.158756 -0.074453 0.082 Uiso 1 1 d DG U . . . O26 O 1.2750(4) 0.65125(14) -0.1232(4) 0.0383(11) Uani 1 1 d G . . . . H26A H 1.281690 0.625380 -0.136920 0.057 Uiso 1 1 d DG U . . . H26B H 1.209515 0.653035 -0.105476 0.057 Uiso 1 1 d G U . . . O27 O 0.6397(6) 0.27938(16) 0.2201(6) 0.0584(16) Uani 1 1 d G . . . . H27A H 0.600537 0.289421 0.264595 0.088 Uiso 1 1 d DG U . . . H27B H 0.666624 0.300717 0.192976 0.088 Uiso 1 1 d G U . . . O28 O 0.5819(9) 0.2927(3) 0.4192(7) 0.090(2) Uani 1 1 d DG U . . . H28A H 0.631610 0.282463 0.479888 0.134 Uiso 1 1 d DG U . . . H28B H 0.540823 0.309659 0.447132 0.134 Uiso 1 1 d G U . . . O33 O 1.1940(5) 0.14195(18) -0.3301(5) 0.0583(15) Uani 1 1 d DG . . . . H33A H 1.236313 0.158196 -0.277604 0.087 Uiso 1 1 d DG U . . . H33B H 1.186535 0.119879 -0.292540 0.087 Uiso 1 1 d DG U . . . O35 O 1.3094(6) 0.24903(19) 0.2460(6) 0.0582(15) Uani 1 1 d G . . . . H35A H 1.249497 0.234358 0.210861 0.087 Uiso 1 1 d DG U . . . H35B H 1.305626 0.250848 0.317032 0.087 Uiso 1 1 d G U . . . 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 0.0232(4) 0.0267(4) 0.0268(4) 0.0009(4) 0.0068(3) -0.0001(4) Co2 0.0276(4) 0.0400(5) 0.0241(4) 0.0012(4) 0.0070(3) 0.0036(4) P1 0.0216(8) 0.0328(8) 0.0261(8) 0.0023(7) 0.0077(6) 0.0000(6) O1 0.027(2) 0.040(2) 0.044(2) 0.002(2) 0.0112(18) 0.002(2) O2 0.038(2) 0.036(2) 0.028(2) -0.001(2) 0.0097(17) 0.005(2) O3 0.044(3) 0.040(3) 0.036(2) -0.002(2) 0.010(2) -0.008(2) O4 0.031(2) 0.049(3) 0.041(3) 0.005(2) 0.0111(19) -0.006(2) O5 0.043(2) 0.047(3) 0.034(2) -0.002(3) 0.0224(19) -0.003(2) O6 0.043(3) 0.076(4) 0.047(3) 0.007(3) 0.005(2) 0.003(3) O7 0.060(3) 0.074(4) 0.031(2) 0.006(3) 0.019(2) 0.018(3) O8 0.026(2) 0.046(3) 0.039(2) 0.000(3) 0.0027(17) 0.005(2) O9 0.040(3) 0.035(2) 0.037(3) 0.000(2) 0.009(2) -0.009(2) O10 0.023(2) 0.041(3) 0.031(2) 0.007(2) 0.0051(18) 0.0078(18) O11 0.017(2) 0.048(3) 0.041(3) 0.016(2) -0.0003(19) -0.0016(19) O12 0.041(3) 0.036(2) 0.040(3) -0.009(2) 0.016(2) -0.002(2) O13 0.070(4) 0.041(3) 0.040(3) 0.002(3) -0.009(3) -0.004(3) O14 0.058(3) 0.037(3) 0.048(3) -0.006(3) -0.005(3) -0.009(3) O15 0.072(4) 0.024(3) 0.075(4) 0.000(3) -0.030(3) 0.005(3) N1 0.031(3) 0.032(3) 0.027(3) 0.002(2) 0.006(2) 0.002(2) N2 0.039(3) 0.031(3) 0.035(3) 0.001(3) 0.006(3) -0.001(3) N3 0.033(3) 0.047(4) 0.030(3) -0.002(3) 0.007(3) 0.000(3) N4 0.035(4) 0.044(4) 0.032(3) 0.004(3) 0.011(3) 0.004(3) N5 0.073(5) 0.035(4) 0.054(4) 0.005(3) 0.018(4) -0.001(3) N6 0.061(5) 0.034(4) 0.072(5) -0.010(4) 0.014(4) 0.003(3) N7 0.084(5) 0.062(5) 0.099(6) -0.009(4) 0.007(5) 0.009(4) N8 0.097(7) 0.049(5) 0.080(6) -0.009(5) 0.005(5) -0.009(5) N9 0.061(4) 0.030(3) 0.054(4) 0.007(3) 0.018(3) 0.004(3) N10 0.054(4) 0.038(4) 0.045(4) 0.002(3) 0.010(3) 0.002(3) N11 0.059(5) 0.063(5) 0.065(5) -0.001(4) 0.020(4) 0.006(4) N12 0.057(5) 0.048(4) 0.073(5) 0.006(4) 0.021(4) -0.004(4) N13 0.063(5) 0.040(4) 0.062(5) 0.002(4) 0.008(4) 0.003(3) N14 0.061(5) 0.045(4) 0.057(4) 0.003(4) 0.014(4) 0.012(3) N15 0.053(5) 0.058(5) 0.089(6) 0.008(4) 0.017(4) 0.003(4) N16 0.079(6) 0.055(5) 0.060(5) 0.006(4) 0.016(4) 0.012(4) N17 0.031(3) 0.033(3) 0.035(3) -0.002(3) 0.000(2) -0.003(2) N18 0.042(4) 0.024(3) 0.048(4) -0.013(3) 0.002(3) -0.006(2) C1 0.073(6) 0.035(4) 0.059(5) 0.000(4) 0.025(5) 0.000(4) C2 0.061(6) 0.053(5) 0.051(5) -0.007(4) 0.021(4) 0.007(4) C3 0.053(5) 0.033(4) 0.041(4) 0.003(3) 0.015(4) -0.003(3) C4 0.080(6) 0.032(4) 0.073(6) 0.010(4) 0.035(5) 0.001(4) C5 0.070(6) 0.036(4) 0.082(7) 0.004(4) 0.031(5) 0.013(4) C6 0.042(4) 0.041(4) 0.040(4) -0.003(3) 0.024(3) -0.003(3) C7 0.060(5) 0.044(4) 0.042(5) 0.002(4) 0.023(4) -0.005(4) C8 0.035(4) 0.036(4) 0.036(4) 0.007(3) 0.011(3) 0.004(3) C9 0.044(5) 0.034(4) 0.064(5) -0.006(4) 0.023(4) 0.006(3) C10 0.045(5) 0.037(4) 0.055(5) 0.007(4) 0.026(4) 0.005(3) C11 0.043(4) 0.041(4) 0.043(4) -0.004(3) 0.019(3) -0.004(3) C12 0.034(4) 0.047(5) 0.057(5) -0.015(4) 0.010(4) 0.007(3) C13 0.065(6) 0.021(4) 0.050(5) 0.005(3) 0.006(4) 0.004(3) C14 0.081(7) 0.032(4) 0.087(7) -0.002(5) 0.032(6) -0.013(4) C15 0.061(5) 0.035(4) 0.047(4) 0.009(3) 0.022(4) -0.004(4) C16 0.075(7) 0.038(5) 0.080(7) -0.007(4) 0.033(5) -0.008(4) C17 0.069(6) 0.047(5) 0.103(8) 0.003(5) 0.037(6) -0.007(5) C18 0.040(4) 0.029(4) 0.080(6) 0.009(4) 0.008(4) 0.000(3) C19 0.054(5) 0.039(4) 0.078(6) -0.003(4) 0.018(5) 0.009(4) C20 0.049(5) 0.042(5) 0.081(6) 0.011(4) 0.020(5) -0.005(4) C21 0.028(4) 0.045(4) 0.044(4) 0.012(3) 0.008(3) 0.001(3) C22 0.022(3) 0.033(4) 0.051(4) 0.003(3) 0.002(3) 0.000(3) C23 0.054(5) 0.028(3) 0.027(4) -0.003(3) 0.005(3) -0.003(3) C24 0.049(4) 0.041(4) 0.034(4) -0.003(3) 0.020(3) 0.000(3) C25 0.040(4) 0.025(3) 0.035(4) -0.001(3) 0.003(3) -0.007(3) C26 0.043(4) 0.020(3) 0.042(4) 0.000(3) 0.019(3) 0.001(3) C27 0.030(4) 0.025(3) 0.049(4) 0.002(3) 0.007(3) 0.001(3) C28 0.038(4) 0.036(4) 0.031(4) -0.008(3) 0.002(3) -0.006(3) C29 0.044(4) 0.028(4) 0.046(4) -0.003(3) 0.005(3) 0.004(3) C30 0.080(8) 0.062(7) 0.137(12) 0.008(8) 0.009(8) -0.011(6) C31 0.060(6) 0.047(5) 0.129(10) 0.012(6) 0.017(6) 0.006(5) C32 0.054(5) 0.039(4) 0.071(6) -0.004(4) 0.000(4) 0.011(4) C33 0.106(9) 0.050(6) 0.079(7) -0.019(5) 0.018(6) 0.025(6) C34 0.131(12) 0.068(8) 0.105(10) -0.027(7) 0.024(9) 0.025(8) C35 0.058(5) 0.042(4) 0.045(5) 0.005(4) 0.029(4) 0.006(4) C36 0.094(7) 0.044(5) 0.062(6) -0.002(4) 0.055(5) -0.005(5) C37 0.042(4) 0.045(5) 0.051(5) -0.002(4) 0.016(4) 0.010(3) C38 0.057(6) 0.051(5) 0.072(6) -0.001(4) 0.040(5) 0.003(4) C39 0.073(6) 0.049(5) 0.062(6) 0.005(4) 0.039(5) 0.001(4) C40 0.035(4) 0.049(4) 0.040(4) 0.003(3) 0.013(3) 0.008(3) C41 0.066(6) 0.054(5) 0.058(6) 0.008(4) 0.018(5) 0.023(5) C42 0.044(5) 0.044(5) 0.047(5) -0.003(4) 0.005(4) 0.000(4) C43 0.067(6) 0.042(5) 0.092(8) 0.014(5) 0.018(6) -0.010(4) C44 0.041(5) 0.047(5) 0.068(6) 0.000(4) 0.025(4) 0.006(4) C45 0.122(12) 0.092(10) 0.120(11) -0.043(8) 0.052(9) -0.015(8) C46 0.097(9) 0.055(6) 0.107(9) -0.014(6) 0.041(8) -0.017(6) C47 0.076(6) 0.034(4) 0.059(5) -0.010(4) 0.012(5) -0.003(4) C48 0.105(9) 0.057(6) 0.103(9) 0.001(6) 0.037(8) 0.014(6) C49 0.093(9) 0.054(6) 0.090(8) 0.009(6) 0.012(7) -0.007(6) P2 0.0315(8) 0.0354(8) 0.0264(7) -0.0006(9) 0.0065(6) 0.0003(8) O16 0.048(3) 0.052(3) 0.034(3) -0.008(2) 0.013(2) -0.009(2) O17 0.037(3) 0.062(3) 0.039(3) 0.017(2) 0.016(2) 0.014(2) O18 0.054(3) 0.064(3) 0.028(2) 0.010(2) 0.013(2) 0.010(3) O19 0.060(3) 0.027(2) 0.031(3) 0.001(2) 0.000(2) -0.003(2) O20 0.042(3) 0.031(2) 0.038(3) 0.002(2) 0.010(2) 0.006(2) O21 0.030(3) 0.050(3) 0.057(3) 0.008(3) -0.012(2) -0.003(2) O22 0.096(5) 0.035(3) 0.093(5) 0.001(3) -0.040(4) -0.010(3) O23 0.055(4) 0.041(3) 0.053(3) 0.011(3) -0.011(3) 0.014(3) N19 0.047(4) 0.021(3) 0.054(4) 0.010(3) -0.009(3) -0.004(3) N20 0.051(4) 0.026(3) 0.058(4) 0.012(3) -0.004(3) 0.000(3) C50 0.038(4) 0.034(3) 0.024(3) 0.000(3) 0.009(3) -0.004(3) C51 0.030(3) 0.028(3) 0.024(3) 0.004(3) 0.006(3) 0.004(2) C52 0.037(4) 0.036(4) 0.048(4) 0.000(3) 0.015(3) 0.007(3) C53 0.027(4) 0.057(5) 0.059(5) 0.019(4) 0.010(3) -0.002(3) C54 0.044(4) 0.031(4) 0.049(5) 0.003(3) -0.001(3) -0.009(3) C55 0.053(5) 0.038(4) 0.041(4) 0.007(3) 0.016(4) 0.010(3) C56 0.052(5) 0.032(4) 0.048(5) -0.003(3) -0.006(4) 0.004(3) C57 0.042(4) 0.032(4) 0.056(5) -0.004(4) 0.003(4) 0.011(3) C58 0.072(6) 0.029(4) 0.054(5) 0.001(4) -0.005(4) -0.002(4) O24 0.046(3) 0.099(5) 0.049(3) 0.000(3) 0.008(3) -0.002(3) O25 0.051(4) 0.062(4) 0.045(3) -0.016(3) 0.003(3) 0.004(3) O26 0.033(3) 0.030(2) 0.050(3) -0.001(2) 0.009(2) 0.001(2) O27 0.062(4) 0.030(3) 0.069(4) 0.007(3) -0.005(3) 0.001(3) O28 0.118(6) 0.078(5) 0.068(4) 0.022(4) 0.018(4) 0.015(4) O33 0.064(4) 0.047(3) 0.053(3) -0.005(3) -0.001(3) -0.007(3) O35 0.057(4) 0.057(4) 0.064(4) -0.002(3) 0.022(3) -0.001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Co Co 0.3494 0.9721 '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' 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 O1 Co1 O2 94.48(17) . . ? O1 Co1 O4 175.76(18) . . ? O1 Co1 N1 90.2(2) . . ? O1 Co1 N2 88.3(2) . . ? O2 Co1 O4 89.67(17) . . ? O2 Co1 N1 87.1(2) . . ? O2 Co1 N2 87.3(2) . . ? O3 Co1 O1 86.91(18) . . ? O3 Co1 O2 177.1(2) . . ? O3 Co1 O4 89.00(18) . . ? O3 Co1 N1 90.3(2) . . ? O3 Co1 N2 95.4(2) . . ? O4 Co1 N1 90.9(2) . . ? O4 Co1 N2 91.0(2) . . ? N2 Co1 N1 174.0(2) . . ? O5 Co2 O6 85.84(19) . . ? O5 Co2 O7 172.7(2) . . ? O5 Co2 O8 96.66(18) . . ? O5 Co2 N3 92.7(2) . . ? O5 Co2 N4 92.3(2) . . ? O6 Co2 N3 91.8(3) . . ? O6 Co2 N4 90.9(3) . . ? O7 Co2 O6 87.1(2) . . ? O7 Co2 N3 89.6(2) . . ? O7 Co2 N4 85.8(2) . . ? O8 Co2 O6 177.43(19) . . ? O8 Co2 O7 90.3(2) . . ? O8 Co2 N3 88.7(2) . . ? O8 Co2 N4 88.4(2) . . ? N3 Co2 N4 174.5(2) . . ? O5 P1 O9 113.2(3) . . ? O5 P1 O10 112.2(3) . . ? O5 P1 O11 107.2(3) . . ? O9 P1 O11 108.1(3) . . ? O10 P1 O9 112.6(3) . . ? O10 P1 O11 102.7(2) . . ? Co1 O1 H1A 109.6 . . ? Co1 O1 H1B 110.0 . . ? H1A O1 H1B 103.9 . . ? Co1 O2 H2A 103.3 . . ? Co1 O2 H2B 110.2 . . ? H2A O2 H2B 98.6 . . ? Co1 O3 H3A 109.7 . . ? Co1 O3 H3B 109.7 . . ? H3A O3 H3B 103.9 . . ? Co1 O4 H4A 110.3 . . ? Co1 O4 H4B 110.3 . . ? H4A O4 H4B 103.8 . . ? P1 O5 Co2 154.4(3) . . ? Co2 O6 H6A 111.8 . . ? Co2 O6 H6B 111.8 . . ? H6A O6 H6B 102.0 . . ? Co2 O7 H7A 126.3 . . ? Co2 O7 H7B 126.6 . . ? H7A O7 H7B 104.6 . . ? Co2 O8 H8A 111.4 . . ? Co2 O8 H8B 111.0 . . ? H8A O8 H8B 102.7 . . ? C21 O11 P1 117.0(4) . . ? C25 O12 C22 108.5(5) . . ? C23 O13 H13 109.5 . . ? C6 N1 Co1 122.4(5) . . ? C10 N1 Co1 120.1(5) . . ? C10 N1 C6 117.4(6) . . ? C11 N2 Co1 119.9(5) . . ? C11 N2 C15 118.3(7) . . ? C15 N2 Co1 121.6(5) . . ? C35 N3 Co2 122.7(5) . . ? C35 N3 C39 115.3(7) . . ? C39 N3 Co2 121.8(5) . . ? C40 N4 Co2 119.2(5) . . ? C44 N4 Co2 123.2(5) . . ? C44 N4 C40 117.3(7) . . ? C5 N5 C1 117.6(7) . . ? C16 N6 C20 118.3(7) . . ? C30 N7 C34 121.0(11) . . ? C45 N8 C49 116.1(10) . . ? N10 N9 C3 115.6(7) . . ? N9 N10 C8 114.4(6) . . ? N12 N11 C13 111.7(8) . . ? N11 N12 C18 111.2(8) . . ? N14 N13 C32 112.3(8) . . ? N13 N14 C37 115.3(7) . . ? N16 N15 C42 113.0(8) . . ? N15 N16 C47 109.9(8) . . ? C26 N17 C25 120.1(6) . . ? C26 N17 C29 120.8(6) . . ? C29 N17 C25 118.9(6) . . ? C28 N18 H18 116.8 . . ? C29 N18 H18 116.8 . . ? C29 N18 C28 126.4(6) . . ? N5 C1 H1 118.8 . . ? N5 C1 C2 122.4(8) . . ? C2 C1 H1 118.8 . . ? C1 C2 H2 121.1 . . ? C3 C2 C1 117.8(8) . . ? C3 C2 H2 121.1 . . ? C2 C3 N9 124.7(7) . . ? C4 C3 N9 114.6(7) . . ? C4 C3 C2 120.7(7) . . ? C3 C4 H4 121.2 . . ? C3 C4 C5 117.6(8) . . ? C5 C4 H4 121.2 . . ? N5 C5 C4 123.9(8) . . ? N5 C5 H5 118.0 . . ? C4 C5 H5 118.0 . . ? N1 C6 H6 118.1 . . ? N1 C6 C7 123.8(7) . . ? C7 C6 H6 118.1 . . ? C6 C7 H7 120.9 . . ? C8 C7 C6 118.3(7) . . ? C8 C7 H7 120.9 . . ? C7 C8 N10 118.1(6) . . ? C7 C8 C9 118.3(7) . . ? C9 C8 N10 123.5(7) . . ? C8 C9 H9 120.3 . . ? C10 C9 C8 119.3(7) . . ? C10 C9 H9 120.3 . . ? N1 C10 C9 122.8(7) . . ? N1 C10 H10 118.6 . . ? C9 C10 H10 118.6 . . ? N2 C11 H11 118.5 . . ? N2 C11 C12 123.0(7) . . ? C12 C11 H11 118.5 . . ? C11 C12 H12 120.8 . . ? C11 C12 C13 118.4(7) . . ? C13 C12 H12 120.8 . . ? C12 C13 N11 126.0(8) . . ? C14 C13 N11 115.5(8) . . ? C14 C13 C12 118.5(7) . . ? C13 C14 H14 120.0 . . ? C13 C14 C15 119.9(9) . . ? C15 C14 H14 120.0 . . ? N2 C15 C14 121.8(8) . . ? N2 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? N6 C16 H16 117.9 . . ? N6 C16 C17 124.1(9) . . ? C17 C16 H16 117.9 . . ? C16 C17 H17 121.3 . . ? C16 C17 C18 117.3(9) . . ? C18 C17 H17 121.3 . . ? C17 C18 N12 114.1(8) . . ? C17 C18 C19 120.8(8) . . ? C19 C18 N12 125.1(8) . . ? C18 C19 H19 121.2 . . ? C20 C19 C18 117.6(8) . . ? C20 C19 H19 121.2 . . ? N6 C20 C19 121.8(8) . . ? N6 C20 H20 119.1 . . ? C19 C20 H20 119.1 . . ? O11 C21 H21A 109.6 . . ? O11 C21 H21B 109.6 . . ? O11 C21 C22 110.2(5) . . ? H21A C21 H21B 108.1 . . ? C22 C21 H21A 109.6 . . ? C22 C21 H21B 109.6 . . ? O12 C22 C21 109.9(6) . . ? O12 C22 H22 108.2 . . ? O12 C22 C23 105.8(5) . . ? C21 C22 H22 108.2 . . ? C21 C22 C23 116.1(6) . . ? C23 C22 H22 108.2 . . ? O13 C23 C22 112.0(6) . . ? O13 C23 H23 110.8 . . ? O13 C23 C24 109.1(6) . . ? C22 C23 H23 110.8 . . ? C24 C23 C22 103.0(5) . . ? C24 C23 H23 110.8 . . ? C23 C24 H24A 111.6 . . ? C23 C24 H24B 111.6 . . ? H24A C24 H24B 109.4 . . ? C25 C24 C23 100.7(6) . . ? C25 C24 H24A 111.6 . . ? C25 C24 H24B 111.6 . . ? O12 C25 N17 106.3(5) . . ? O12 C25 C24 107.0(5) . . ? O12 C25 H25 109.1 . . ? N17 C25 C24 116.1(6) . . ? N17 C25 H25 109.1 . . ? C24 C25 H25 109.1 . . ? N17 C26 H26 119.3 . . ? C27 C26 N17 121.5(6) . . ? C27 C26 H26 119.3 . . ? C26 C27 H27 119.4 . . ? C26 C27 C28 121.1(6) . . ? C28 C27 H27 119.4 . . ? O14 C28 N18 119.2(6) . . ? O14 C28 C27 126.0(7) . . ? N18 C28 C27 114.7(6) . . ? O15 C29 N17 123.2(7) . . ? O15 C29 N18 121.4(7) . . ? N18 C29 N17 115.4(6) . . ? N7 C30 H30 118.7 . . ? N7 C30 C31 122.5(13) . . ? C31 C30 H30 118.7 . . ? C30 C31 H31 121.5 . . ? C32 C31 C30 117.1(12) . . ? C32 C31 H31 121.5 . . ? C31 C32 N13 116.1(9) . . ? C31 C32 C33 120.6(9) . . ? C33 C32 N13 123.3(10) . . ? C32 C33 H33 120.8 . . ? C32 C33 C34 118.5(13) . . ? C34 C33 H33 120.8 . . ? N7 C34 C33 120.2(13) . . ? N7 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? N3 C35 H35 118.5 . . ? N3 C35 C36 123.1(7) . . ? C36 C35 H35 118.5 . . ? C35 C36 H36 119.9 . . ? C35 C36 C37 120.2(8) . . ? C37 C36 H36 119.9 . . ? C36 C37 N14 126.3(8) . . ? C38 C37 N14 116.0(7) . . ? C38 C37 C36 117.6(8) . . ? C37 C38 H38 119.9 . . ? C39 C38 C37 120.2(8) . . ? C39 C38 H38 119.9 . . ? N3 C39 H39 118.3 . . ? C38 C39 N3 123.4(8) . . ? C38 C39 H39 118.3 . . ? N4 C40 H40 118.5 . . ? N4 C40 C41 123.0(8) . . ? C41 C40 H40 118.5 . . ? C40 C41 H41 121.0 . . ? C42 C41 C40 118.1(8) . . ? C42 C41 H41 121.0 . . ? C41 C42 N15 113.0(8) . . ? C41 C42 C43 120.1(8) . . ? C43 C42 N15 126.9(8) . . ? C42 C43 H43 121.6 . . ? C44 C43 C42 116.8(9) . . ? C44 C43 H43 121.6 . . ? N4 C44 C43 124.6(8) . . ? N4 C44 H44 117.7 . . ? C43 C44 H44 117.7 . . ? N8 C45 H45 117.6 . . ? N8 C45 C46 124.7(13) . . ? C46 C45 H45 117.6 . . ? C45 C46 H46 120.6 . . ? C45 C46 C47 118.9(11) . . ? C47 C46 H46 120.6 . . ? C46 C47 N16 126.0(9) . . ? C48 C47 N16 116.6(9) . . ? C48 C47 C46 117.1(9) . . ? C47 C48 H48 119.6 . . ? C47 C48 C49 120.8(11) . . ? C49 C48 H48 119.6 . . ? N8 C49 C48 122.4(11) . . ? N8 C49 H49 118.8 . . ? C48 C49 H49 118.8 . . ? O16 P2 O19 106.9(3) . . ? O17 P2 O16 111.8(3) . . ? O17 P2 O19 106.0(3) . . ? O18 P2 O16 115.0(3) . . ? O18 P2 O17 112.5(3) . . ? O18 P2 O19 103.7(3) . . ? C50 O19 P2 120.2(4) . . ? C54 O20 C51 109.9(5) . . ? C52 O21 H21 109.5 . . ? C57 N19 C54 120.4(6) . . ? C57 N19 C58 119.3(6) . . ? C58 N19 C54 120.0(6) . . ? C55 N20 H20A 117.1 . . ? C55 N20 C58 125.8(6) . . ? C58 N20 H20A 117.1 . . ? O19 C50 H50A 110.0 . . ? O19 C50 H50B 110.0 . . ? O19 C50 C51 108.7(5) . . ? H50A C50 H50B 108.3 . . ? C51 C50 H50A 110.0 . . ? C51 C50 H50B 110.0 . . ? O20 C51 C50 110.0(5) . . ? O20 C51 H51 108.4 . . ? O20 C51 C52 105.4(5) . . ? C50 C51 H51 108.4 . . ? C50 C51 C52 115.9(5) . . ? C52 C51 H51 108.4 . . ? O21 C52 C51 111.9(6) . . ? O21 C52 H52 110.9 . . ? O21 C52 C53 109.3(6) . . ? C51 C52 H52 110.9 . . ? C53 C52 C51 102.5(5) . . ? C53 C52 H52 110.9 . . ? C52 C53 H53A 111.2 . . ? C52 C53 H53B 111.2 . . ? H53A C53 H53B 109.2 . . ? C54 C53 C52 102.6(6) . . ? C54 C53 H53A 111.2 . . ? C54 C53 H53B 111.2 . . ? O20 C54 N19 107.3(6) . . ? O20 C54 C53 106.3(6) . . ? O20 C54 H54 109.5 . . ? N19 C54 C53 114.5(7) . . ? N19 C54 H54 109.5 . . ? C53 C54 H54 109.5 . . ? O23 C55 N20 118.3(7) . . ? O23 C55 C56 125.9(7) . . ? N20 C55 C56 115.8(7) . . ? C55 C56 H56 120.6 . . ? C57 C56 C55 118.8(7) . . ? C57 C56 H56 120.6 . . ? N19 C57 H57 117.8 . . ? C56 C57 N19 124.4(7) . . ? C56 C57 H57 117.8 . . ? O22 C58 N19 122.6(8) . . ? O22 C58 N20 121.5(7) . . ? N19 C58 N20 115.8(7) . . ? H24C O24 H24D 104.4 . . ? H25A O25 H25B 104.8 . . ? H26A O26 H26B 104.4 . . ? H27A O27 H27B 104.5 . . ? H28A O28 H28B 104.3 . . ? H33A O33 H33B 104.6 . . ? H35A O35 H35B 104.6 . . ? 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 O1 2.087(4) . ? Co1 O2 2.100(4) . ? Co1 O3 2.085(4) . ? Co1 O4 2.127(4) . ? Co1 N1 2.198(6) . ? Co1 N2 2.194(6) . ? Co2 O5 2.031(4) . ? Co2 O6 2.118(5) . ? Co2 O7 2.118(5) . ? Co2 O8 2.092(4) . ? Co2 N3 2.161(7) . ? Co2 N4 2.181(7) . ? P1 O5 1.501(4) . ? P1 O9 1.525(5) . ? P1 O10 1.512(4) . ? P1 O11 1.621(5) . ? O1 H1A 0.8596 . ? O1 H1B 0.8611 . ? O2 H2A 0.9633 . ? O2 H2B 0.9641 . ? O3 H3A 0.8604 . ? O3 H3B 0.8604 . ? O4 H4A 0.8630 . ? O4 H4B 0.8628 . ? O6 H6A 0.8954 . ? O6 H6B 0.8916 . ? O7 H7A 0.8491 . ? O7 H7B 0.8497 . ? O8 H8A 0.8798 . ? O8 H8B 0.8826 . ? O11 C21 1.417(8) . ? O12 C22 1.453(8) . ? O12 C25 1.432(8) . ? O13 H13 0.8200 . ? O13 C23 1.401(9) . ? O14 C28 1.252(8) . ? O15 C29 1.201(9) . ? N1 C6 1.334(9) . ? N1 C10 1.310(9) . ? N2 C11 1.335(9) . ? N2 C15 1.338(10) . ? N3 C35 1.345(9) . ? N3 C39 1.361(11) . ? N4 C40 1.337(9) . ? N4 C44 1.313(10) . ? N5 C1 1.374(12) . ? N5 C5 1.309(12) . ? N6 C16 1.333(12) . ? N6 C20 1.363(12) . ? N7 C30 1.295(17) . ? N7 C34 1.332(18) . ? N8 C45 1.312(16) . ? N8 C49 1.324(15) . ? N9 N10 1.233(9) . ? N9 C3 1.450(9) . ? N10 C8 1.431(9) . ? N11 N12 1.179(10) . ? N11 C13 1.475(11) . ? N12 C18 1.478(10) . ? N13 N14 1.228(10) . ? N13 C32 1.454(11) . ? N14 C37 1.433(11) . ? N15 N16 1.228(11) . ? N15 C42 1.409(11) . ? N16 C47 1.455(11) . ? N17 C25 1.464(8) . ? N17 C26 1.362(9) . ? N17 C29 1.397(9) . ? N18 H18 0.8600 . ? N18 C28 1.377(9) . ? N18 C29 1.351(9) . ? C1 H1 0.9300 . ? C1 C2 1.385(12) . ? C2 H2 0.9300 . ? C2 C3 1.384(12) . ? C3 C4 1.366(12) . ? C4 H4 0.9300 . ? C4 C5 1.401(11) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C6 C7 1.384(11) . ? C7 H7 0.9300 . ? C7 C8 1.360(11) . ? C8 C9 1.383(11) . ? C9 H9 0.9300 . ? C9 C10 1.382(11) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C11 C12 1.384(11) . ? C12 H12 0.9300 . ? C12 C13 1.391(12) . ? C13 C14 1.366(13) . ? C14 H14 0.9300 . ? C14 C15 1.388(11) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C16 C17 1.368(12) . ? C17 H17 0.9300 . ? C17 C18 1.376(13) . ? C18 C19 1.405(13) . ? C19 H19 0.9300 . ? C19 C20 1.379(12) . ? C20 H20 0.9300 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 C22 1.496(10) . ? C22 H22 0.9800 . ? C22 C23 1.546(10) . ? C23 H23 0.9800 . ? C23 C24 1.520(10) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.511(10) . ? C25 H25 0.9800 . ? C26 H26 0.9300 . ? C26 C27 1.331(10) . ? C27 H27 0.9300 . ? C27 C28 1.407(10) . ? C30 H30 0.9300 . ? C30 C31 1.404(15) . ? C31 H31 0.9300 . ? C31 C32 1.362(15) . ? C32 C33 1.378(15) . ? C33 H33 0.9300 . ? C33 C34 1.394(16) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C35 C36 1.352(11) . ? C36 H36 0.9300 . ? C36 C37 1.370(11) . ? C37 C38 1.356(12) . ? C38 H38 0.9300 . ? C38 C39 1.346(12) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C40 C41 1.417(12) . ? C41 H41 0.9300 . ? C41 C42 1.344(13) . ? C42 C43 1.405(14) . ? C43 H43 0.9300 . ? C43 C44 1.392(12) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C45 C46 1.363(16) . ? C46 H46 0.9300 . ? C46 C47 1.373(15) . ? C47 C48 1.337(15) . ? C48 H48 0.9300 . ? C48 C49 1.383(15) . ? C49 H49 0.9300 . ? P2 O16 1.528(5) . ? P2 O17 1.518(5) . ? P2 O18 1.505(5) . ? P2 O19 1.604(5) . ? O19 C50 1.436(8) . ? O20 C51 1.459(7) . ? O20 C54 1.442(9) . ? O21 H21 0.8200 . ? O21 C52 1.406(9) . ? O22 C58 1.239(10) . ? O23 C55 1.260(9) . ? N19 C54 1.454(9) . ? N19 C57 1.371(10) . ? N19 C58 1.387(9) . ? N20 H20A 0.8600 . ? N20 C55 1.374(10) . ? N20 C58 1.388(10) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 C51 1.525(9) . ? C51 H51 0.9800 . ? C51 C52 1.538(9) . ? C52 H52 0.9800 . ? C52 C53 1.529(11) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 C54 1.507(11) . ? C54 H54 0.9800 . ? C55 C56 1.420(10) . ? C56 H56 0.9300 . ? C56 C57 1.338(11) . ? C57 H57 0.9300 . ? O24 H24C 0.8503 . ? O24 H24D 0.8512 . ? O25 H25A 0.8488 . ? O25 H25B 0.8483 . ? O26 H26A 0.8496 . ? O26 H26B 0.8509 . ? O27 H27A 0.8502 . ? O27 H27B 0.8497 . ? O28 H28A 0.8491 . ? O28 H28B 0.8497 . ? O33 H33A 0.8507 . ? O33 H33B 0.8495 . ? O35 H35A 0.8474 . ? O35 H35B 0.8516 . ? 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 _geom_hbond_publ_flag O1 H1A O18 0.86 1.83 2.655(6) 160.9 1_654 yes O1 H1B O26 0.86 2.00 2.837(7) 163.4 2_845 yes O2 H2B O17 0.96 1.83 2.605(6) 135.0 1_654 yes O3 H3A O35 0.86 1.95 2.705(7) 145.9 . yes O3 H3B O27 0.86 2.00 2.752(8) 145.1 1_655 yes O4 H4A O10 0.86 2.16 2.768(6) 126.9 . yes O4 H4B O24 0.86 2.06 2.779(8) 140.7 . yes O6 H6B O33 0.89 2.03 2.808(9) 145.9 1_556 yes O7 H7A O24 0.85 2.10 2.758(8) 134.2 1_556 yes O7 H7B O16 0.85 1.88 2.716(7) 169.7 . yes O8 H8A O26 0.88 1.87 2.714(7) 161.3 2_745 yes O8 H8B O27 0.88 1.90 2.752(7) 160.9 . yes O13 H13 O16 0.82 1.97 2.685(7) 145.6 1_554 yes N18 H18 O23 0.86 1.92 2.778(8) 174.0 2_756 yes O21 H21 O10 0.82 1.98 2.719(7) 149.6 1_455 yes N20 H20A O14 0.86 2.01 2.868(8) 174.9 2_746 yes O24 H24C O25 0.85 1.97 2.685(9) 140.8 . yes O24 H24D O33 0.85 2.07 2.780(9) 140.8 . yes O25 H25A O18 0.85 1.90 2.748(8) 172.5 1_554 yes O25 H25B O9 0.85 1.95 2.759(8) 160.5 . yes O26 H26B O9 0.85 1.86 2.698(7) 169.0 2_755 yes O27 H27A O28 0.85 1.90 2.651(11) 147.1 . yes O27 H27B N6 0.85 2.09 2.845(9) 147.5 2_755 yes O28 H28A O16 0.85 2.00 2.799(9) 155.4 . yes O33 H33A O2 0.85 2.05 2.817(7) 149.0 . yes O33 H33B N7 0.85 2.07 2.790(11) 141.9 2_745 yes O35 H35A O10 0.85 1.87 2.684(8) 161.3 . yes 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 N1 C6 C7 175.4(6) . . . . ? Co1 N1 C10 C9 -174.2(6) . . . . ? Co1 N2 C11 C12 -175.5(6) . . . . ? Co1 N2 C15 C14 175.1(7) . . . . ? Co2 N3 C35 C36 171.4(7) . . . . ? Co2 N3 C39 C38 -171.2(8) . . . . ? Co2 N4 C40 C41 -172.3(6) . . . . ? Co2 N4 C44 C43 173.5(8) . . . . ? P1 O11 C21 C22 179.8(5) . . . . ? O5 P1 O11 C21 -70.2(5) . . . . ? O9 P1 O5 Co2 -15.7(9) . . . . ? O9 P1 O11 C21 52.1(6) . . . . ? O10 P1 O5 Co2 -144.6(7) . . . . ? O10 P1 O11 C21 171.4(5) . . . . ? O11 P1 O5 Co2 103.4(8) . . . . ? O11 C21 C22 O12 -70.3(7) . . . . ? O11 C21 C22 C23 49.7(8) . . . . ? O12 C22 C23 O13 -92.3(6) . . . . ? O12 C22 C23 C24 24.7(7) . . . . ? O13 C23 C24 C25 82.7(7) . . . . ? N1 C6 C7 C8 -2.7(13) . . . . ? N2 C11 C12 C13 0.5(13) . . . . ? N3 C35 C36 C37 2.0(15) . . . . ? N4 C40 C41 C42 -0.4(13) . . . . ? N5 C1 C2 C3 -1.9(14) . . . . ? N6 C16 C17 C18 -0.2(17) . . . . ? N7 C30 C31 C32 0.2(19) . . . . ? N8 C45 C46 C47 -1(2) . . . . ? N9 N10 C8 C7 174.0(7) . . . . ? N9 N10 C8 C9 -9.5(11) . . . . ? N9 C3 C4 C5 179.2(8) . . . . ? N10 N9 C3 C2 -1.5(12) . . . . ? N10 N9 C3 C4 179.4(8) . . . . ? N10 C8 C9 C10 -179.6(8) . . . . ? N11 N12 C18 C17 176.1(9) . . . . ? N11 N12 C18 C19 -2.4(13) . . . . ? N11 C13 C14 C15 -178.5(9) . . . . ? N12 N11 C13 C12 -1.8(13) . . . . ? N12 N11 C13 C14 176.2(9) . . . . ? N12 C18 C19 C20 -179.9(8) . . . . ? N13 N14 C37 C36 -6.2(14) . . . . ? N13 N14 C37 C38 171.9(9) . . . . ? N13 C32 C33 C34 -179.2(10) . . . . ? N14 N13 C32 C31 -179.7(9) . . . . ? N14 N13 C32 C33 -1.8(13) . . . . ? N14 C37 C38 C39 -178.6(9) . . . . ? N15 N16 C47 C46 -6.6(15) . . . . ? N15 N16 C47 C48 179.3(10) . . . . ? N15 C42 C43 C44 -177.6(9) . . . . ? N16 N15 C42 C41 176.3(9) . . . . ? N16 N15 C42 C43 -3.2(14) . . . . ? N16 C47 C48 C49 177.2(10) . . . . ? N17 C26 C27 C28 3.9(11) . . . . ? C1 N5 C5 C4 0.7(15) . . . . ? C1 C2 C3 N9 -177.7(8) . . . . ? C1 C2 C3 C4 1.4(14) . . . . ? C2 C3 C4 C5 0.1(14) . . . . ? C3 N9 N10 C8 179.0(6) . . . . ? C3 C4 C5 N5 -1.2(16) . . . . ? C5 N5 C1 C2 0.9(14) . . . . ? C6 N1 C10 C9 1.6(12) . . . . ? C6 C7 C8 N10 -179.0(7) . . . . ? C6 C7 C8 C9 4.2(12) . . . . ? C7 C8 C9 C10 -3.1(12) . . . . ? C8 C9 C10 N1 0.1(13) . . . . ? C10 N1 C6 C7 -0.3(12) . . . . ? C11 N2 C15 C14 0.4(12) . . . . ? C11 C12 C13 N11 178.0(8) . . . . ? C11 C12 C13 C14 0.1(13) . . . . ? C12 C13 C14 C15 -0.4(14) . . . . ? C13 N11 N12 C18 -179.6(7) . . . . ? C13 C14 C15 N2 0.2(15) . . . . ? C15 N2 C11 C12 -0.7(12) . . . . ? C16 N6 C20 C19 0.6(14) . . . . ? C16 C17 C18 N12 -179.4(9) . . . . ? C16 C17 C18 C19 -0.8(15) . . . . ? C17 C18 C19 C20 1.6(14) . . . . ? C18 C19 C20 N6 -1.6(14) . . . . ? C20 N6 C16 C17 0.3(16) . . . . ? C21 C22 C23 O13 145.4(6) . . . . ? C21 C22 C23 C24 -97.5(7) . . . . ? C22 O12 C25 N17 -146.8(5) . . . . ? C22 O12 C25 C24 -22.2(7) . . . . ? C22 C23 C24 C25 -36.4(7) . . . . ? C23 C24 C25 O12 36.8(7) . . . . ? C23 C24 C25 N17 155.3(6) . . . . ? C25 O12 C22 C21 124.2(6) . . . . ? C25 O12 C22 C23 -1.9(7) . . . . ? C25 N17 C26 C27 -178.2(6) . . . . ? C25 N17 C29 O15 -2.1(11) . . . . ? C25 N17 C29 N18 177.1(6) . . . . ? C26 N17 C25 O12 63.8(8) . . . . ? C26 N17 C25 C24 -55.0(8) . . . . ? C26 N17 C29 O15 -176.8(8) . . . . ? C26 N17 C29 N18 2.4(9) . . . . ? C26 C27 C28 O14 179.1(7) . . . . ? C26 C27 C28 N18 -3.1(10) . . . . ? C28 N18 C29 O15 177.4(8) . . . . ? C28 N18 C29 N17 -1.9(10) . . . . ? C29 N17 C25 O12 -110.9(6) . . . . ? C29 N17 C25 C24 130.2(7) . . . . ? C29 N17 C26 C27 -3.5(10) . . . . ? C29 N18 C28 O14 -179.9(7) . . . . ? C29 N18 C28 C27 2.2(10) . . . . ? C30 N7 C34 C33 4(2) . . . . ? C30 C31 C32 N13 180.0(10) . . . . ? C30 C31 C32 C33 2.1(17) . . . . ? C31 C32 C33 C34 -1.4(17) . . . . ? C32 N13 N14 C37 -180.0(7) . . . . ? C32 C33 C34 N7 -1.6(19) . . . . ? C34 N7 C30 C31 -3(2) . . . . ? C35 N3 C39 C38 4.7(14) . . . . ? C35 C36 C37 N14 178.6(9) . . . . ? C35 C36 C37 C38 0.6(15) . . . . ? C36 C37 C38 C39 -0.4(15) . . . . ? C37 C38 C39 N3 -2.4(16) . . . . ? C39 N3 C35 C36 -4.5(13) . . . . ? C40 N4 C44 C43 0.4(13) . . . . ? C40 C41 C42 N15 178.8(8) . . . . ? C40 C41 C42 C43 -1.7(13) . . . . ? C41 C42 C43 C44 3.0(15) . . . . ? C42 N15 N16 C47 179.5(8) . . . . ? C42 C43 C44 N4 -2.4(16) . . . . ? C44 N4 C40 C41 1.1(12) . . . . ? C45 N8 C49 C48 0.3(19) . . . . ? C45 C46 C47 N16 -175.4(12) . . . . ? C45 C46 C47 C48 -1.3(19) . . . . ? C46 C47 C48 C49 2.5(18) . . . . ? C47 C48 C49 N8 -2(2) . . . . ? C49 N8 C45 C46 1(2) . . . . ? P2 O19 C50 C51 -154.9(4) . . . . ? O16 P2 O19 C50 -42.4(6) . . . . ? O17 P2 O19 C50 77.0(5) . . . . ? O18 P2 O19 C50 -164.3(5) . . . . ? O19 C50 C51 O20 -58.8(6) . . . . ? O19 C50 C51 C52 60.6(7) . . . . ? O20 C51 C52 O21 -89.5(6) . . . . ? O20 C51 C52 C53 27.5(7) . . . . ? O21 C52 C53 C54 83.0(7) . . . . ? O23 C55 C56 C57 178.0(8) . . . . ? N20 C55 C56 C57 -3.3(10) . . . . ? C50 C51 C52 O21 148.7(6) . . . . ? C50 C51 C52 C53 -94.4(7) . . . . ? C51 O20 C54 N19 -138.0(6) . . . . ? C51 O20 C54 C53 -15.1(7) . . . . ? C51 C52 C53 C54 -35.9(7) . . . . ? C52 C53 C54 O20 32.0(8) . . . . ? C52 C53 C54 N19 150.2(6) . . . . ? C54 O20 C51 C50 117.5(6) . . . . ? C54 O20 C51 C52 -8.2(7) . . . . ? C54 N19 C57 C56 -177.9(8) . . . . ? C54 N19 C58 O22 -6.2(15) . . . . ? C54 N19 C58 N20 177.6(8) . . . . ? C55 N20 C58 O22 -179.6(9) . . . . ? C55 N20 C58 N19 -3.3(13) . . . . ? C55 C56 C57 N19 3.5(12) . . . . ? C57 N19 C54 O20 52.8(9) . . . . ? C57 N19 C54 C53 -64.9(9) . . . . ? C57 N19 C58 O22 179.2(10) . . . . ? C57 N19 C58 N20 3.0(13) . . . . ? C58 N19 C54 O20 -121.7(8) . . . . ? C58 N19 C54 C53 120.6(9) . . . . ? C58 N19 C57 C56 -3.4(13) . . . . ? C58 N20 C55 O23 -177.8(8) . . . . ? C58 N20 C55 C56 3.4(12) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.918(19) 2 0.082(19) loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.320 -0.064 0.275 273.6 74.8 ? 2 -0.320 0.436 0.725 273.6 74.8 ?