#------------------------------------------------------------------------------ #$Date: 2025-02-11 05:41:48 +0200 (Tue, 11 Feb 2025) $ #$Revision: 297679 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573877.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1573877 loop_ _publ_author_name 'Vlahakis, Niko' 'Clauss, Arden' 'Rodriguez, Jose A.' _publ_section_title ; Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination. ; _journal_coeditor_code NF5001SUP1 _journal_issue 2 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524012132 _journal_volume 12 _journal_year 2025 _chemical_formula_sum 'C44 H28 Co N4' _chemical_formula_weight 671.43 _chemical_name_systematic Co(II)-meso-tetraphenylporphyrin _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-04-22 # Formatted by publCIF ; _cell_angle_alpha 79.530(10) _cell_angle_beta 71.780(10) _cell_angle_gamma 69.390(10) _cell_formula_units_Z 2 _cell_length_a 9.600(2) _cell_length_b 13.145(2) _cell_length_c 13.280(6) _cell_measurement_reflns_used 16550 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 0.627 _cell_measurement_theta_min 0.045 _cell_volume 1485.1(8) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.948 _diffrn_measured_fraction_theta_max 0.948 _diffrn_measurement_device_type TEM _diffrn_radiation_type Electron _diffrn_radiation_wavelength 0.01969 _diffrn_reflns_av_R_equivalents 0.1367 _diffrn_reflns_av_unetI/netI 0.1177 _diffrn_reflns_Laue_measured_fraction_full 0.948 _diffrn_reflns_Laue_measured_fraction_max 0.948 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 16550 _diffrn_reflns_point_group_measured_fraction_full 0.948 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 0.627 _diffrn_reflns_theta_max 0.627 _diffrn_reflns_theta_min 0.045 _diffrn_source FEG _exptl_absorpt_coefficient_mu 0.000 _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 1.502 _exptl_crystal_description Plate _exptl_crystal_F_000 282 _refine_diff_density_max 0.203 _refine_diff_density_min -0.184 _refine_diff_density_rms 0.045 _refine_ls_extinction_coef 4902(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.589 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 395 _refine_ls_number_reflns 4049 _refine_ls_number_restraints 462 _refine_ls_restrained_S_all 1.510 _refine_ls_R_factor_all 0.1880 _refine_ls_R_factor_gt 0.1612 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4325 _refine_ls_wR_factor_ref 0.4520 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2892 _reflns_number_total 4049 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nf5001.cif _cod_data_source_block CoIImesotetraphenylporphyrin _cod_database_code 1573877 _shelx_shelxl_version_number 2019/3 _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_res_file ; TITL cotpp_merge01_a.res in P-1 a.res created by SHELXL-2019/3 at 11:08:29 on 22-Apr-2024 REM Old TITL AVAGAAA in space group P 1 21/c 1 . REM SHELXT solution in P-1: R1 0.302, Rweak 0.077, Alpha 0.193 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C43 N4 Cl CELL 0.01969 9.6000 13.1450 13.2800 79.530 71.780 69.390 ZERR 2.000 0.0023 0.0024 0.0063 0.01 0.01 0.01 LATT 1 SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0 0 0.76 12.011 SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0 0 0.71 14.007 SFAC Co 2.032 68.195 0.571 0.378 1.916 3.142 2.330 17.663 0 0 0 0 1.5 58.693 SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0 0 0.31 1.008 UNIT 88 8 2 56 L.S. 1 ACTA RIGU 0.005 BOND LIST 4 FMAP 2 PLAN 20 WGHT 0.200000 EXTI 4902.254395 FVAR 3.06126 AFIX 66 C6 1 0.518900 0.743560 0.884929 11.00000 0.07515 0.06619 = 0.07642 -0.02964 -0.02968 -0.01067 C7 1 0.374979 0.751631 0.956237 11.00000 0.10487 0.23303 = 0.12092 -0.11384 0.01278 -0.06490 AFIX 43 H7 4 0.311939 0.717479 0.944754 11.00000 -1.20000 AFIX 65 C8 1 0.325279 0.810747 1.044706 11.00000 0.14827 0.24008 = 0.15173 -0.14144 0.00395 -0.01947 AFIX 43 H8 4 0.228986 0.816147 1.092416 11.00000 -1.20000 AFIX 65 C9 1 0.419499 0.861791 1.061869 11.00000 0.18791 0.11021 = 0.12233 -0.06420 -0.08028 0.02248 AFIX 43 H9 4 0.386246 0.901343 1.121062 11.00000 -1.20000 AFIX 65 C10 1 0.563421 0.853720 0.990563 11.00000 0.20157 0.07833 = 0.12788 -0.02444 -0.10019 -0.03482 AFIX 43 H10 4 0.626460 0.887873 1.002046 11.00000 -1.20000 AFIX 65 C11 1 0.613123 0.794605 0.902092 11.00000 0.12866 0.09586 = 0.10050 -0.01536 -0.04860 -0.04687 AFIX 43 H11 4 0.709416 0.789205 0.854383 11.00000 -1.20000 AFIX 66 C17 1 0.345073 0.838745 0.422358 11.00000 0.05715 0.04515 = 0.06701 -0.00628 -0.02105 -0.00363 C18 1 0.393711 0.926790 0.369321 11.00000 0.09045 0.06087 = 0.10950 0.03679 -0.03993 -0.01666 AFIX 43 H18 4 0.494055 0.925488 0.361383 11.00000 -1.20000 AFIX 65 C19 1 0.292375 1.016781 0.328148 11.00000 0.10674 0.07404 = 0.10972 0.03383 -0.04628 -0.01970 AFIX 43 H19 4 0.324918 1.075688 0.292663 11.00000 -1.20000 AFIX 65 C20 1 0.142399 1.018728 0.340012 11.00000 0.09826 0.07866 = 0.12586 -0.00907 -0.05292 0.00154 AFIX 43 H20 4 0.074598 1.078939 0.312464 11.00000 -1.20000 AFIX 65 C21 1 0.093758 0.930685 0.393049 11.00000 0.06343 0.07286 = 0.11807 -0.02837 -0.04325 0.00944 AFIX 43 H21 4 -0.006586 0.931988 0.400986 11.00000 -1.20000 AFIX 65 C22 1 0.195093 0.840693 0.434222 11.00000 0.06196 0.05837 = 0.11340 -0.01254 -0.03832 -0.00550 AFIX 43 H22 4 0.162550 0.781786 0.469708 11.00000 -1.20000 AFIX 66 C28 1 0.880614 0.370129 0.264445 11.00000 0.05262 0.06472 = 0.04187 -0.01340 -0.00789 -0.01207 C29 1 0.951666 0.419144 0.170087 11.00000 0.19372 0.10833 = 0.06343 -0.02354 0.02193 -0.08992 AFIX 43 H29 4 0.962142 0.486984 0.169375 11.00000 -1.20000 AFIX 65 C30 1 1.007062 0.366767 0.076792 11.00000 0.21943 0.13370 = 0.05054 -0.03330 0.02886 -0.07759 AFIX 43 H30 4 1.054601 0.399562 0.013661 11.00000 -1.20000 AFIX 65 C31 1 0.991405 0.265373 0.077855 11.00000 0.08907 0.08682 = 0.07213 -0.02891 -0.03517 0.00634 AFIX 43 H31 4 1.028468 0.230329 0.015435 11.00000 -1.20000 AFIX 65 C32 1 0.920352 0.216356 0.172212 11.00000 0.10852 0.06478 = 0.09519 -0.03582 -0.02515 -0.00984 AFIX 43 H32 4 0.909877 0.148516 0.172923 11.00000 -1.20000 AFIX 65 C33 1 0.864956 0.268732 0.265508 11.00000 0.07997 0.06692 = 0.06791 -0.01771 0.00045 -0.02776 AFIX 43 H33 4 0.817417 0.235936 0.328639 11.00000 -1.20000 AFIX 66 C39 1 1.051571 0.269587 0.731002 11.00000 0.05273 0.05026 = 0.06537 0.00493 -0.02986 -0.00746 C40 1 1.173494 0.288178 0.751692 11.00000 0.06209 0.05727 = 0.10033 0.00221 -0.04461 -0.00904 AFIX 43 H40 4 1.189678 0.355524 0.731086 11.00000 -1.20000 AFIX 65 C41 1 1.271229 0.206114 0.803181 11.00000 0.08561 0.08266 = 0.08977 0.00886 -0.05496 -0.01558 AFIX 43 H41 4 1.352803 0.218553 0.817024 11.00000 -1.20000 AFIX 65 C42 1 1.247041 0.105458 0.833980 11.00000 0.07313 0.05548 = 0.06882 -0.01118 -0.02627 0.01068 AFIX 43 H42 4 1.312432 0.050552 0.868430 11.00000 -1.20000 AFIX 65 C43 1 1.125118 0.086865 0.813290 11.00000 0.12335 0.04185 = 0.15816 0.00941 -0.08651 -0.00769 AFIX 43 H43 4 1.108936 0.019520 0.833897 11.00000 -1.20000 AFIX 65 C44 1 1.027383 0.168929 0.761801 11.00000 0.08264 0.04513 = 0.13524 0.00784 -0.06637 -0.00902 AFIX 43 H44 4 0.945809 0.156489 0.747959 11.00000 -1.20000 AFIX 0 C38 1 0.947455 0.356711 0.683150 11.00000 0.06466 0.04451 = 0.05750 -0.00228 -0.03388 -0.00190 N2 2 0.550558 0.689840 0.619009 11.00000 0.05588 0.03389 = 0.05719 -0.01041 -0.01383 -0.00651 C16 1 0.445131 0.750195 0.467058 11.00000 0.04675 0.04253 = 0.05425 -0.00265 -0.01546 -0.00894 C26 1 0.685039 0.502506 0.373564 11.00000 0.04827 0.03766 = 0.04508 -0.00019 -0.01493 -0.00619 C1 1 0.831004 0.431628 0.747087 11.00000 0.07450 0.04870 = 0.04274 -0.00646 -0.02401 -0.00434 C15 1 0.469657 0.768357 0.558849 11.00000 0.05296 0.04589 = 0.06332 -0.00903 -0.01556 -0.01096 N3 2 0.632175 0.573167 0.452232 11.00000 0.04510 0.03560 = 0.04617 0.00004 -0.00949 -0.00620 N1 2 0.733875 0.519099 0.712728 11.00000 0.05579 0.04251 = 0.05237 -0.00834 -0.01765 -0.00991 C27 1 0.821996 0.422518 0.360101 11.00000 0.05400 0.03828 = 0.05187 -0.01701 -0.01303 -0.00381 N4 2 0.858827 0.428144 0.527703 11.00000 0.04440 0.04792 = 0.04346 -0.00536 -0.00861 -0.00976 C34 1 0.908309 0.393165 0.429801 11.00000 0.04560 0.04623 = 0.04910 -0.00290 -0.01183 -0.00065 C37 1 0.966407 0.361583 0.578384 11.00000 0.05063 0.05420 = 0.05355 -0.00530 -0.02043 -0.00247 C25 1 0.595554 0.536796 0.307516 11.00000 0.07202 0.04612 = 0.06495 -0.01453 -0.03256 -0.00475 AFIX 43 H25 4 0.608358 0.500799 0.249502 11.00000 -1.20000 AFIX 0 C23 1 0.515177 0.653812 0.423699 11.00000 0.04511 0.04386 = 0.04818 -0.00472 -0.01410 -0.00775 C4 1 0.663304 0.578745 0.793424 11.00000 0.07095 0.04955 = 0.05530 -0.00972 -0.02298 -0.01736 C5 1 0.567353 0.684830 0.794973 11.00000 0.06592 0.05224 = 0.06554 -0.01732 -0.02322 -0.00407 C24 1 0.485628 0.629407 0.335937 11.00000 0.06782 0.04700 = 0.07597 -0.01371 -0.04496 0.01005 AFIX 43 H24 4 0.406473 0.669271 0.304497 11.00000 -1.20000 AFIX 0 C12 1 0.526296 0.733468 0.704099 11.00000 0.06728 0.04066 = 0.05831 -0.01319 -0.01284 -0.00661 C36 1 1.083544 0.292110 0.511185 11.00000 0.04244 0.05827 = 0.05150 0.00391 -0.00589 -0.00215 AFIX 43 H36 4 1.168736 0.239389 0.528733 11.00000 -1.20000 AFIX 0 C14 1 0.398112 0.864128 0.607398 11.00000 0.06959 0.03907 = 0.07607 -0.00820 -0.03043 0.00991 AFIX 43 H14 4 0.337960 0.929303 0.580462 11.00000 -1.20000 AFIX 0 C13 1 0.431471 0.845770 0.700867 11.00000 0.06346 0.04197 = 0.07433 -0.01623 -0.02166 -0.00127 AFIX 43 H13 4 0.400316 0.894680 0.752251 11.00000 -1.20000 AFIX 0 C2 1 0.807844 0.428933 0.856429 11.00000 0.09043 0.04891 = 0.04611 -0.01229 -0.03441 0.00757 AFIX 43 H2 4 0.859055 0.372407 0.898188 11.00000 -1.20000 AFIX 0 C35 1 1.056069 0.312111 0.414687 11.00000 0.05236 0.05717 = 0.05113 -0.01145 -0.00857 0.00263 AFIX 43 H35 4 1.119495 0.280094 0.352313 11.00000 -1.20000 AFIX 0 C3 1 0.701585 0.519665 0.890275 11.00000 0.10028 0.06621 = 0.05769 -0.02350 -0.03789 0.02082 AFIX 43 H3 4 0.660576 0.541138 0.959293 11.00000 -1.20000 AFIX 0 CO1 3 0.693375 0.552749 0.577937 11.00000 0.04715 0.03993 = 0.05378 -0.00618 -0.01551 -0.00727 HKLF 4 REM cotpp_merge01_a.res in P-1 REM wR2 = 0.4520, GooF = S = 1.589, Restrained GooF = 1.510 for all data REM R1 = 0.1612 for 2892 Fo > 4sig(Fo) and 0.1880 for all 4049 data REM 395 parameters refined using 462 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.203, deepest hole -0.184, 1-sigma level 0.045 Q1 1 0.7155 0.5336 0.6325 11.00000 0.05 0.20 Q2 1 0.9199 0.3589 0.2204 11.00000 0.05 0.17 Q3 1 1.0166 0.2776 0.6509 11.00000 0.05 0.17 Q4 1 0.9717 0.3398 0.0939 11.00000 0.05 0.17 Q5 1 0.8038 0.4614 0.6801 11.00000 0.05 0.15 Q6 1 0.4471 0.7756 0.9295 11.00000 0.05 0.15 Q7 1 0.4889 0.7622 0.6506 11.00000 0.05 0.15 Q8 1 1.1989 0.2350 0.7365 11.00000 0.05 0.15 Q9 1 0.4008 0.8202 0.4987 11.00000 0.05 0.15 Q10 1 0.4951 0.7349 0.4969 11.00000 0.05 0.14 Q11 1 1.2722 0.2235 0.2940 11.00000 0.05 0.14 Q12 1 0.9219 0.3771 0.6161 11.00000 0.05 0.14 Q13 1 0.5655 0.6600 0.4956 11.00000 0.05 0.14 Q14 1 0.6658 0.5703 0.5283 11.00000 0.05 0.14 Q15 1 0.1610 0.9785 0.3593 11.00000 0.05 0.14 Q16 1 0.4560 0.6365 0.2340 11.00000 0.05 0.13 Q17 1 0.5506 0.5570 0.2841 11.00000 0.05 0.13 Q18 1 1.0098 0.2474 0.1420 11.00000 0.05 0.13 Q19 1 0.3781 0.8215 1.0042 11.00000 0.05 0.13 Q20 1 1.2505 0.1787 0.8053 11.00000 0.05 0.13 ; _shelx_res_checksum 76867 _shelx_hkl_file ; 0 0 1 1294.95 270.29 0 0 1 1795.33 190.66 0 0 -1 1533.93 320.16 0 0 -1 2062.78 218.96 0 0 2 908.45 189.80 0 0 2 1101.70 120.01 0 0 -2 919.67 192.21 0 0 -2 992.13 108.53 0 0 3 813.03 170.04 0 0 3 709.51 81.54 0 0 -3 815.36 170.56 0 0 -3 701.05 79.27 0 0 4 691.82 144.94 0 0 4 498.91 62.47 0 0 -4 656.62 137.61 0 0 -4 600.72 70.28 0 0 5 561.03 117.85 0 0 5 524.71 68.21 0 0 -5 536.53 112.76 0 0 -5 600.03 72.73 0 0 6 795.52 166.85 0 0 6 841.77 106.55 0 0 -6 775.67 162.79 0 0 -6 710.46 87.39 0 0 7 347.60 73.79 0 0 7 403.76 64.92 0 0 -7 320.59 68.33 0 0 -7 367.26 54.71 0 0 8 160.12 35.23 0 0 8 214.48 51.48 0 0 -8 152.53 33.95 0 0 -8 158.22 38.22 0 0 9 31.08 9.84 0 0 9 46.29 34.50 0 0 -9 25.52 9.16 0 0 -9 32.96 27.09 0 0 10 12.86 7.40 0 0 10 30.34 33.00 0 0 -10 12.20 7.46 0 0 -10 17.01 23.59 0 0 11 12.86 7.00 0 0 11 46.22 41.34 0 0 -11 29.83 10.15 0 0 -11 6.16 25.66 0 0 12 14.15 27.85 0 0 -12 26.90 18.98 0 0 13 -0.57 6.60 0 0 13 30.29 24.56 0 0 -13 0.98 6.30 0 0 -13 -2.86 14.80 0 -1 -14 10.28 7.03 0 -1 -14 5.77 13.57 0 1 14 0.49 6.90 0 1 14 3.76 18.43 0 -1 -13 13.10 15.43 0 1 13 -16.94 17.50 0 -1 -12 15.37 19.47 0 1 12 28.44 22.77 0 -1 -11 14.61 25.04 0 1 11 42.89 26.49 0 -1 -10 9.44 23.52 0 1 10 37.87 23.47 0 -1 -9 85.98 29.45 0 1 9 40.34 22.77 0 -1 -8 83.79 25.36 0 1 8 82.23 25.39 0 -1 -7 9.12 17.22 0 1 7 2.21 17.09 0 -1 -6 301.78 42.70 0 1 6 279.35 40.84 0 -1 -5 745.74 86.96 0 1 5 703.98 82.74 0 -1 -4 1247.51 137.00 0 1 4 1379.50 151.40 0 -1 -3 10.97 9.99 0 1 3 8.41 9.79 0 -1 -2 256.74 29.97 0 1 2 247.61 28.79 0 -1 -1 998.17 106.03 0 1 1 1012.84 107.41 0 -1 0 2757.28 425.67 0 1 0 2714.14 418.94 0 -1 1 1775.49 370.54 0 1 -1 1618.48 337.76 0 -1 2 1396.75 291.69 0 1 -2 1343.27 280.64 0 -1 3 1796.19 375.11 0 1 -3 1630.55 340.61 0 -1 4 659.46 138.39 0 1 -4 854.19 179.01 0 -1 6 1454.56 304.46 0 1 -6 1200.05 251.40 0 -1 7 1489.06 311.88 0 1 -7 1480.44 309.89 0 -1 8 162.62 35.71 0 1 -8 199.29 43.43 0 -1 9 347.08 74.17 0 1 -9 277.54 59.76 0 -1 10 5.78 6.50 0 1 -10 0.13 6.61 0 -1 11 1.80 6.15 0 1 -11 4.56 5.76 0 -1 12 3.71 6.55 0 -1 12 -3.00 18.41 0 1 -12 7.78 6.15 0 1 -12 10.24 13.63 0 -1 13 2.44 6.82 0 -1 13 -13.04 18.84 0 1 -13 1.58 5.79 0 1 -13 22.82 13.61 0 -2 -13 17.28 16.00 0 2 13 3.14 15.08 0 -2 -12 -1.99 15.30 0 2 12 14.49 16.46 0 -2 -11 9.84 16.79 0 2 11 30.38 17.95 0 -2 -10 45.90 20.17 0 2 10 29.95 18.06 0 -2 -9 51.17 19.47 0 2 9 26.77 17.27 0 -2 -8 137.69 26.49 0 2 8 195.67 32.51 0 -2 -7 61.42 18.14 0 2 7 66.85 20.29 0 -2 -6 3618.27 386.93 0 2 6 3563.93 382.01 0 -2 -5 967.11 107.32 0 2 5 944.69 105.43 0 -2 -4 3594.11 382.19 0 2 4 3960.78 420.84 0 -2 -3 3222.28 341.90 0 2 3 3270.60 347.17 0 -2 -2 277.62 30.96 0 2 2 284.09 31.69 0 -2 -1 77.69 16.87 0 -2 -1 29.56 7.94 0 2 1 86.70 18.67 0 2 1 27.60 7.45 0 -2 0 1671.96 259.07 0 2 0 1652.99 256.14 0 -2 1 2972.96 389.17 0 -2 1 2840.10 420.75 0 -2 1 6487.71 1001.62 0 2 -1 3064.41 453.89 0 2 -1 6259.94 966.25 0 -2 2 2361.29 492.87 0 -2 4 147.01 31.74 0 2 -4 130.62 28.35 0 -2 5 58.51 13.88 0 2 -5 44.56 10.97 0 -2 6 602.79 126.82 0 2 -6 558.61 117.50 0 -2 7 268.13 57.43 0 2 -7 326.11 69.56 0 -2 8 84.53 19.58 0 2 -8 60.81 15.22 0 -2 9 216.20 46.98 0 2 -9 189.97 41.71 0 -2 10 -0.26 5.36 0 2 -10 0.69 6.37 0 -2 11 9.24 6.23 0 2 -11 -1.79 4.98 0 -2 12 95.33 23.05 0 2 -12 79.22 19.24 0 -2 13 -1.20 6.45 0 2 -13 0.04 5.23 0 -3 -13 -1.60 12.62 0 3 13 2.08 13.27 0 -3 -12 12.75 15.68 0 3 12 7.37 15.65 0 -3 -11 -3.52 14.42 0 3 11 -2.91 13.67 0 -3 -10 33.25 13.35 0 3 10 33.18 14.44 0 -3 -9 41.76 14.95 0 3 9 58.17 16.84 0 -3 -8 32.94 12.35 0 3 8 30.66 13.35 0 -3 -7 122.42 20.99 0 3 7 121.99 21.35 0 -3 -6 283.40 35.97 0 3 6 356.39 44.28 0 -3 -5 1033.55 113.36 0 3 5 1041.31 114.49 0 -3 -4 151.49 19.09 0 3 4 185.83 23.12 0 -3 -3 1691.80 180.22 0 3 3 1822.08 194.03 0 -3 -2 31.75 15.58 0 -3 -2 17.32 6.12 0 3 2 19.94 14.23 0 3 2 9.52 5.76 0 -3 -1 25.75 12.54 0 -3 -1 25.61 9.73 0 3 1 32.97 13.24 0 3 1 26.29 10.72 0 -3 0 1383.81 215.42 0 3 0 1358.80 211.63 0 -3 1 3318.04 491.58 0 -3 1 4057.40 627.03 0 3 -1 3268.01 484.16 0 3 -1 3708.86 573.19 0 -3 2 1419.19 186.00 0 -3 2 1418.32 210.94 0 -3 2 1163.81 243.38 0 3 -2 1455.42 216.29 0 3 -2 1072.37 224.40 0 3 -2 1231.98 161.50 0 -3 3 754.89 158.13 0 3 -3 821.58 172.02 0 -3 4 425.07 89.38 0 3 -4 455.17 95.68 0 -3 6 190.49 41.26 0 3 -6 188.42 40.65 0 -3 7 404.96 85.90 0 3 -7 338.97 71.97 0 -3 8 39.37 10.80 0 3 -8 41.19 11.18 0 -3 9 16.76 7.85 0 3 -9 10.89 6.88 0 -3 10 12.20 6.21 0 3 -10 7.23 6.22 0 -3 11 16.81 7.37 0 3 -11 15.82 7.05 0 -3 12 69.03 17.42 0 3 -12 52.53 13.85 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6.43 10.37 -10 -6 -6 1.39 6.76 -10 -6 -6 -3.24 3.66 -10 -6 -6 36.51 21.05 10 6 6 -1.36 10.22 10 6 6 7.80 9.31 10 6 6 4.14 4.09 10 6 6 7.18 8.38 -10 -6 -5 23.62 8.80 -10 -6 -5 25.94 13.09 -10 -6 -5 -1.51 19.07 10 6 5 7.77 10.74 10 6 5 25.31 12.24 10 6 5 -13.83 10.17 10 6 5 21.18 6.80 -10 -6 -4 6.63 9.31 -10 -6 -4 5.02 5.92 -10 -6 -4 6.21 18.50 -10 -6 -4 1.90 4.77 10 6 4 -6.42 9.51 10 6 4 0.71 8.97 10 6 4 0.82 8.44 10 6 4 3.06 3.57 10 6 4 0.71 7.54 -10 -6 -3 4.39 6.35 -10 -6 -3 6.88 7.11 -10 -6 -3 -0.54 8.49 -10 -6 -3 7.82 5.90 -10 -6 -3 6.23 14.53 10 6 3 19.15 9.82 10 6 3 -1.36 8.35 10 6 3 10.17 9.56 10 6 3 -5.23 7.82 10 6 3 4.71 3.47 -10 -6 -2 -1.44 7.72 -10 -6 -2 13.58 9.94 -10 -6 -2 12.16 7.17 -10 -6 -2 12.12 7.14 -10 -6 -2 -3.01 15.43 10 6 2 17.90 9.59 10 6 2 2.40 10.09 10 6 2 -9.32 7.79 10 6 2 12.11 4.69 10 6 2 -2.43 11.14 -10 -6 -1 18.19 8.06 -10 -6 -1 4.16 7.93 -10 -6 -1 0.63 16.20 -10 -6 -1 2.01 7.27 -10 -6 -1 -0.60 8.79 10 6 1 4.87 9.52 10 6 1 2.43 9.10 10 6 1 -0.76 12.85 10 6 1 -0.83 7.93 10 6 1 2.09 3.36 -10 -6 0 5.79 10.93 -10 -6 0 -1.13 5.88 -10 -6 0 28.14 10.13 10 6 0 3.23 8.93 10 6 0 2.40 14.62 10 6 0 0.79 9.89 -10 -7 -8 14.55 11.10 -10 -7 -8 8.32 6.98 -10 -7 -8 8.88 10.98 -10 -7 -8 15.87 18.69 10 7 8 12.00 4.89 10 7 8 16.18 11.05 10 7 8 2.37 13.07 10 7 8 -1.92 6.25 -10 -7 -7 5.31 11.00 -10 -7 -7 11.67 7.64 -10 -7 -7 -3.38 9.08 -10 -7 -7 31.13 20.49 10 7 7 17.75 5.98 10 7 7 3.10 10.99 10 7 7 19.58 16.06 10 7 7 1.77 7.00 -10 -7 -6 1.02 7.31 -10 -7 -6 12.78 11.57 -10 -7 -6 2.07 18.38 -10 -7 -6 4.29 2.56 10 7 6 15.79 10.50 10 7 6 1.38 10.01 10 7 6 1.04 4.64 10 7 6 44.73 20.55 10 7 6 13.09 5.34 -10 -7 -5 13.29 17.32 -10 -7 -5 10.06 6.58 -10 -7 -5 6.73 3.64 -10 -7 -5 0.97 8.91 10 7 5 4.42 9.34 10 7 5 8.69 11.73 10 7 5 -2.36 6.17 10 7 5 -7.43 14.24 10 7 5 5.55 4.33 -10 -7 -4 6.12 10.28 -10 -7 -4 3.77 10.47 -10 -7 -4 0.80 5.25 -10 -7 -4 6.25 4.66 -10 -7 -4 -4.39 16.62 10 7 4 18.55 10.79 10 7 4 4.94 10.89 10 7 4 3.24 13.17 10 7 4 3.60 3.74 10 7 4 9.51 6.90 -10 -7 -3 13.58 7.43 -10 -7 -3 2.17 8.54 -10 -7 -3 10.30 13.22 -10 -7 -3 -3.19 5.11 -10 -7 -3 -1.50 9.44 10 7 3 2.38 8.95 10 7 3 -1.11 10.12 10 7 3 -5.70 7.75 10 7 3 6.77 9.77 10 7 3 3.53 3.37 -10 -7 -2 5.43 10.13 -10 -7 -2 -7.57 8.71 -10 -7 -2 6.01 14.91 -10 -7 -2 3.51 7.43 10 7 2 6.23 8.55 10 7 2 12.16 4.44 10 7 2 7.40 10.72 10 7 2 -12.44 11.58 -10 -7 -1 5.47 5.50 -10 -7 -1 1.78 7.66 -10 -7 -1 8.58 10.31 -10 -7 -1 -1.02 9.46 -10 -7 -1 13.00 16.62 10 7 1 -1.82 7.88 10 7 1 -3.81 7.30 10 7 1 -0.67 14.08 10 7 1 5.54 13.27 10 7 1 -0.26 2.93 -10 -8 -8 13.29 10.68 -10 -8 -8 10.52 6.97 -10 -8 -8 -0.03 16.37 10 8 8 6.23 9.79 10 8 8 6.39 4.23 10 8 8 24.37 10.53 -10 -8 -7 6.37 9.33 -10 -8 -7 -0.73 5.54 -10 -8 -7 18.30 10.15 -10 -8 -7 24.18 17.77 10 8 7 5.99 3.89 10 8 7 2.66 10.20 10 8 7 -13.03 18.76 10 8 7 -5.08 7.26 -10 -8 -6 9.40 9.99 -10 -8 -6 0.17 4.65 -10 -8 -6 -5.22 17.09 10 8 6 5.79 3.56 10 8 6 14.78 11.65 10 8 6 -6.68 17.71 10 8 6 11.46 8.83 -10 -8 -5 8.43 6.79 -10 -8 -5 11.86 9.71 -10 -8 -5 27.07 16.03 -10 -8 -5 13.21 4.42 10 8 5 0.99 8.66 10 8 5 -0.47 11.49 10 8 5 0.90 6.62 10 8 5 45.95 16.88 10 8 5 33.71 8.27 -10 -8 -4 1.74 11.30 -10 -8 -4 10.22 10.74 -10 -8 -4 3.11 5.97 -10 -8 -4 -16.81 15.56 -10 -8 -4 -2.61 5.26 10 8 4 8.65 9.56 10 8 4 -10.71 7.87 10 8 4 -2.28 14.00 10 8 4 17.41 5.66 -10 -8 -3 0.21 5.47 -10 -8 -3 5.80 16.60 -10 -8 -3 -3.05 9.56 -10 -8 -3 3.34 7.17 -10 -8 -3 2.67 12.01 10 8 3 -3.65 7.98 10 8 3 -3.59 11.32 10 8 3 8.22 9.52 10 8 3 18.52 10.37 10 8 3 5.40 3.68 -10 -8 -2 9.49 10.51 -10 -8 -2 -6.04 9.13 -10 -8 -2 6.35 6.64 -10 -8 -2 2.25 8.17 -10 -8 -2 -9.41 13.91 10 8 2 8.46 9.71 10 8 2 1.02 10.01 10 8 2 8.83 13.01 10 8 2 2.78 3.04 10 8 2 4.12 11.92 -10 -8 -1 -3.59 7.59 -10 -8 -1 14.99 10.73 -10 -8 -1 6.46 6.62 -10 -8 -1 0.53 10.00 -10 -8 -1 15.02 12.54 10 8 1 5.89 10.06 10 8 1 13.53 11.49 10 8 1 25.30 12.71 10 8 1 5.05 3.16 10 8 1 -9.89 14.57 -10 -9 -7 37.59 14.05 -10 -9 -7 37.70 10.99 -10 -9 -7 25.65 3.55 10 9 7 15.30 12.29 10 9 7 18.15 6.34 10 9 7 55.93 13.74 -10 -9 -6 29.53 13.06 -10 -9 -6 36.48 11.13 -10 -9 -6 27.76 17.43 10 9 6 16.58 13.82 10 9 6 29.90 10.99 10 9 6 26.60 7.31 10 9 6 10.21 18.14 -10 -9 -5 2.05 14.54 -10 -9 -5 12.00 7.43 -10 -9 -5 7.92 15.20 -10 -9 -5 -3.12 8.99 10 9 5 -3.52 13.70 10 9 5 -9.25 7.94 10 9 5 -9.14 14.38 10 9 5 17.83 5.46 -10 -9 -4 3.92 13.79 -10 -9 -4 3.57 5.55 -10 -9 -4 1.33 14.08 -10 -9 -4 -0.22 7.97 10 9 4 7.21 13.97 10 9 4 1.78 8.94 10 9 4 5.02 11.69 10 9 4 3.17 2.75 -10 -9 -3 -0.57 9.00 -10 -9 -3 5.82 5.54 -10 -9 -3 3.17 12.70 -10 -9 -3 -4.38 11.78 10 9 3 -0.74 11.04 10 9 3 -1.88 9.08 10 9 3 0.88 2.37 10 9 3 -1.82 9.04 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 93438 _publcif_funding_html ; ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 C6 C 0.5189(8) 0.7436(7) 0.8849(6) 0.070(3) Uani 1 1 d G . . . . C7 C 0.3750(9) 0.7516(9) 0.9562(8) 0.147(7) Uani 1 1 d G . . . . H7 H 0.311939 0.717479 0.944754 0.176 Uiso 1 1 calc R U . . . C8 C 0.3253(10) 0.8107(10) 1.0447(8) 0.185(9) Uani 1 1 d G . . . . H8 H 0.228986 0.816147 1.092416 0.222 Uiso 1 1 calc R U . . . C9 C 0.4195(13) 0.8618(8) 1.0619(7) 0.143(6) Uani 1 1 d G . . . . H9 H 0.386246 0.901343 1.121062 0.171 Uiso 1 1 calc R U . . . C10 C 0.5634(12) 0.8537(7) 0.9906(8) 0.123(5) Uani 1 1 d G . . . . H10 H 0.626460 0.887873 1.002046 0.147 Uiso 1 1 calc R U . . . C11 C 0.6131(9) 0.7946(7) 0.9021(7) 0.100(4) Uani 1 1 d G . . . . H11 H 0.709416 0.789205 0.854383 0.120 Uiso 1 1 calc R U . . . C17 C 0.3451(6) 0.8387(4) 0.4224(6) 0.059(2) Uani 1 1 d G . . . . C18 C 0.3937(6) 0.9268(5) 0.3693(7) 0.092(4) Uani 1 1 d G . . . . H18 H 0.494055 0.925488 0.361383 0.110 Uiso 1 1 calc R U . . . C19 C 0.2924(9) 1.0168(5) 0.3281(7) 0.101(4) Uani 1 1 d G . . . . H19 H 0.324918 1.075688 0.292663 0.121 Uiso 1 1 calc R U . . . C20 C 0.1424(8) 1.0187(5) 0.3400(7) 0.104(4) Uani 1 1 d G . . . . H20 H 0.074598 1.078939 0.312464 0.124 Uiso 1 1 calc R U . . . C21 C 0.0938(6) 0.9307(6) 0.3930(7) 0.086(3) Uani 1 1 d G . . . . H21 H -0.006586 0.931988 0.400986 0.103 Uiso 1 1 calc R U . . . C22 C 0.1951(6) 0.8407(5) 0.4342(6) 0.077(3) Uani 1 1 d G . . . . H22 H 0.162550 0.781786 0.469708 0.093 Uiso 1 1 calc R U . . . C28 C 0.8806(7) 0.3701(5) 0.2644(5) 0.055(2) Uani 1 1 d G . . . . C29 C 0.9517(10) 0.4191(5) 0.1701(6) 0.122(5) Uani 1 1 d G . . . . H29 H 0.962142 0.486984 0.169375 0.146 Uiso 1 1 calc R U . . . C30 C 1.0071(10) 0.3668(7) 0.0768(5) 0.141(7) Uani 1 1 d G . . . . H30 H 1.054601 0.399562 0.013661 0.169 Uiso 1 1 calc R U . . . C31 C 0.9914(8) 0.2654(6) 0.0779(5) 0.086(3) Uani 1 1 d G . . . . H31 H 1.028468 0.230329 0.015435 0.103 Uiso 1 1 calc R U . . . C32 C 0.9204(9) 0.2164(5) 0.1722(6) 0.091(3) Uani 1 1 d G . . . . H32 H 0.909877 0.148516 0.172923 0.109 Uiso 1 1 calc R U . . . C33 C 0.8650(8) 0.2687(5) 0.2655(5) 0.074(3) Uani 1 1 d G . . . . H33 H 0.817417 0.235936 0.328639 0.088 Uiso 1 1 calc R U . . . C39 C 1.0516(6) 0.2696(4) 0.7310(6) 0.056(2) Uani 1 1 d G . . . . C40 C 1.1735(7) 0.2882(4) 0.7517(6) 0.072(3) Uani 1 1 d G . . . . H40 H 1.189678 0.355524 0.731086 0.086 Uiso 1 1 calc R U . . . C41 C 1.2712(6) 0.2061(5) 0.8032(6) 0.084(3) Uani 1 1 d G . . . . H41 H 1.352803 0.218553 0.817024 0.100 Uiso 1 1 calc R U . . . C42 C 1.2470(7) 0.1055(5) 0.8340(6) 0.072(3) Uani 1 1 d G . . . . H42 H 1.312432 0.050552 0.868430 0.086 Uiso 1 1 calc R U . . . C43 C 1.1251(8) 0.0869(4) 0.8133(7) 0.103(4) Uani 1 1 d G . . . . H43 H 1.108936 0.019520 0.833897 0.124 Uiso 1 1 calc R U . . . C44 C 1.0274(7) 0.1689(5) 0.7618(7) 0.084(4) Uani 1 1 d G . . . . H44 H 0.945809 0.156489 0.747959 0.101 Uiso 1 1 calc R U . . . C38 C 0.9475(10) 0.3567(7) 0.6831(8) 0.056(2) Uani 1 1 d . . . . . N2 N 0.5506(8) 0.6898(6) 0.6190(7) 0.0506(18) Uani 1 1 d . . . . . C16 C 0.4451(9) 0.7502(7) 0.4671(7) 0.0490(19) Uani 1 1 d . . . . . C26 C 0.6850(9) 0.5025(6) 0.3736(7) 0.0456(19) Uani 1 1 d . . . . . C1 C 0.8310(10) 0.4316(7) 0.7471(7) 0.057(2) Uani 1 1 d . . . . . C15 C 0.4697(9) 0.7684(7) 0.5588(8) 0.055(2) Uani 1 1 d . . . . . N3 N 0.6322(8) 0.5732(6) 0.4522(6) 0.0453(17) Uani 1 1 d . . . . . N1 N 0.7339(8) 0.5191(6) 0.7127(7) 0.0504(18) Uani 1 1 d . . . . . C27 C 0.8220(9) 0.4225(7) 0.3601(7) 0.050(2) Uani 1 1 d . . . . . N4 N 0.8588(8) 0.4281(6) 0.5277(6) 0.0472(17) Uani 1 1 d . . . . . C34 C 0.9083(9) 0.3932(7) 0.4298(7) 0.051(2) Uani 1 1 d . . . . . C37 C 0.9664(9) 0.3616(7) 0.5784(8) 0.055(2) Uani 1 1 d . . . . . C25 C 0.5956(10) 0.5368(7) 0.3075(8) 0.060(2) Uani 1 1 d . . . . . H25 H 0.608358 0.500799 0.249502 0.072 Uiso 1 1 calc R U . . . C23 C 0.5152(8) 0.6538(7) 0.4237(7) 0.0470(19) Uani 1 1 d . . . . . C4 C 0.6633(10) 0.5787(8) 0.7934(8) 0.057(2) Uani 1 1 d . . . . . C5 C 0.5674(10) 0.6848(8) 0.7950(8) 0.062(2) Uani 1 1 d . . . . . C24 C 0.4856(11) 0.6294(7) 0.3359(8) 0.064(3) Uani 1 1 d . . . . . H24 H 0.406473 0.669271 0.304497 0.077 Uiso 1 1 calc R U . . . C12 C 0.5263(10) 0.7335(7) 0.7041(8) 0.058(2) Uani 1 1 d . . . . . C36 C 1.0835(9) 0.2921(7) 0.5112(7) 0.057(2) Uani 1 1 d . . . . . H36 H 1.168736 0.239389 0.528733 0.069 Uiso 1 1 calc R U . . . C14 C 0.3981(11) 0.8641(7) 0.6074(8) 0.066(3) Uani 1 1 d . . . . . H14 H 0.337960 0.929303 0.580462 0.079 Uiso 1 1 calc R U . . . C13 C 0.4315(10) 0.8458(7) 0.7009(8) 0.062(2) Uani 1 1 d . . . . . H13 H 0.400316 0.894680 0.752251 0.074 Uiso 1 1 calc R U . . . C2 C 0.8078(11) 0.4289(8) 0.8564(7) 0.065(3) Uani 1 1 d . . . . . H2 H 0.859055 0.372407 0.898188 0.078 Uiso 1 1 calc R U . . . C35 C 1.0561(9) 0.3121(7) 0.4147(8) 0.059(2) Uani 1 1 d . . . . . H35 H 1.119495 0.280094 0.352313 0.071 Uiso 1 1 calc R U . . . C3 C 0.7016(12) 0.5197(8) 0.8903(9) 0.081(3) Uani 1 1 d . . . . . H3 H 0.660576 0.541138 0.959293 0.098 Uiso 1 1 calc R U . . . Co1 Co 0.6934(3) 0.5527(2) 0.5779(2) 0.0480(9) 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 C6 0.075(5) 0.066(7) 0.076(6) -0.030(5) -0.030(5) -0.011(5) C7 0.105(9) 0.23(2) 0.121(12) -0.114(13) 0.013(8) -0.065(11) C8 0.148(13) 0.24(2) 0.152(16) -0.141(17) 0.004(11) -0.019(13) C9 0.188(14) 0.110(12) 0.122(12) -0.064(10) -0.080(9) 0.022(10) C10 0.202(13) 0.078(9) 0.128(12) -0.024(8) -0.100(10) -0.035(10) C11 0.129(9) 0.096(9) 0.100(9) -0.015(7) -0.049(7) -0.047(8) C17 0.057(4) 0.045(5) 0.067(6) -0.006(4) -0.021(4) -0.004(4) C18 0.090(7) 0.061(7) 0.110(10) 0.037(6) -0.040(7) -0.017(5) C19 0.107(8) 0.074(8) 0.110(11) 0.034(7) -0.046(8) -0.020(6) C20 0.098(7) 0.079(8) 0.126(12) -0.009(7) -0.053(8) 0.002(6) C21 0.063(6) 0.073(7) 0.118(11) -0.028(6) -0.043(6) 0.009(5) C22 0.062(5) 0.058(6) 0.113(10) -0.013(6) -0.038(6) -0.006(4) C28 0.053(5) 0.065(5) 0.042(5) -0.013(4) -0.008(4) -0.012(4) C29 0.194(14) 0.108(10) 0.063(7) -0.024(6) 0.022(8) -0.090(10) C30 0.219(17) 0.134(11) 0.051(7) -0.033(7) 0.029(9) -0.078(12) C31 0.089(7) 0.087(8) 0.072(7) -0.029(6) -0.035(6) 0.006(6) C32 0.109(8) 0.065(7) 0.095(8) -0.036(6) -0.025(7) -0.010(6) C33 0.080(6) 0.067(6) 0.068(6) -0.018(5) 0.000(5) -0.028(5) C39 0.053(4) 0.050(5) 0.065(6) 0.005(4) -0.030(4) -0.007(4) C40 0.062(5) 0.057(6) 0.100(9) 0.002(5) -0.045(6) -0.009(4) C41 0.086(7) 0.083(7) 0.090(9) 0.009(6) -0.055(6) -0.016(5) C42 0.073(6) 0.055(6) 0.069(7) -0.011(5) -0.026(5) 0.011(4) C43 0.123(9) 0.042(6) 0.158(13) 0.009(6) -0.087(9) -0.008(6) C44 0.083(7) 0.045(5) 0.135(11) 0.008(6) -0.066(7) -0.009(5) C38 0.065(5) 0.045(5) 0.057(5) -0.002(4) -0.034(4) -0.002(4) N2 0.056(4) 0.034(4) 0.057(5) -0.010(3) -0.014(4) -0.007(3) C16 0.047(4) 0.043(4) 0.054(5) -0.003(3) -0.015(4) -0.009(3) C26 0.048(4) 0.038(4) 0.045(5) 0.000(3) -0.015(4) -0.006(3) C1 0.074(5) 0.049(5) 0.043(5) -0.006(4) -0.024(4) -0.004(4) C15 0.053(5) 0.046(5) 0.063(5) -0.009(4) -0.016(4) -0.011(4) N3 0.045(4) 0.036(4) 0.046(4) 0.000(3) -0.009(3) -0.006(3) N1 0.056(4) 0.043(4) 0.052(4) -0.008(3) -0.018(3) -0.010(3) C27 0.054(4) 0.038(5) 0.052(5) -0.017(4) -0.013(4) -0.004(3) N4 0.044(4) 0.048(4) 0.043(4) -0.005(3) -0.009(3) -0.010(3) C34 0.046(4) 0.046(5) 0.049(5) -0.003(4) -0.012(4) -0.001(3) C37 0.051(4) 0.054(5) 0.054(4) -0.005(4) -0.020(4) -0.002(4) C25 0.072(5) 0.046(5) 0.065(6) -0.015(4) -0.033(5) -0.005(4) C23 0.045(4) 0.044(4) 0.048(5) -0.005(3) -0.014(4) -0.008(3) C4 0.071(5) 0.050(5) 0.055(5) -0.010(4) -0.023(4) -0.017(4) C5 0.066(5) 0.052(5) 0.066(5) -0.017(4) -0.023(4) -0.004(4) C24 0.068(5) 0.047(5) 0.076(7) -0.014(4) -0.045(5) 0.010(4) C12 0.067(5) 0.041(5) 0.058(5) -0.013(4) -0.013(4) -0.007(4) C36 0.042(4) 0.058(6) 0.051(5) 0.004(4) -0.006(4) -0.002(4) C14 0.070(6) 0.039(5) 0.076(6) -0.008(4) -0.030(5) 0.010(4) C13 0.063(5) 0.042(5) 0.074(6) -0.016(4) -0.022(5) -0.001(4) C2 0.090(6) 0.049(5) 0.046(5) -0.012(4) -0.034(5) 0.008(4) C35 0.052(4) 0.057(6) 0.051(5) -0.011(4) -0.009(4) 0.003(4) C3 0.100(7) 0.066(7) 0.058(6) -0.024(5) -0.038(6) 0.021(5) Co1 0.0471(15) 0.0399(17) 0.0538(19) -0.0062(13) -0.0155(13) -0.0073(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.0000 0.0000 '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' 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 C7 C6 C11 120.0 . . ? C7 C6 C5 119.6(6) . . ? C11 C6 C5 120.4(7) . . ? C6 C7 C8 120.0 . . ? C9 C8 C7 120.0 . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C6 120.0 . . ? C18 C17 C22 120.0 . . ? C18 C17 C16 119.9(5) . . ? C22 C17 C16 120.0(5) . . ? C19 C18 C17 120.0 . . ? C18 C19 C20 120.0 . . ? C19 C20 C21 120.0 . . ? C22 C21 C20 120.0 . . ? C21 C22 C17 120.0 . . ? C29 C28 C33 120.0 . . ? C29 C28 C27 120.9(6) . . ? C33 C28 C27 119.1(6) . . ? C30 C29 C28 120.0 . . ? C29 C30 C31 120.0 . . ? C30 C31 C32 120.0 . . ? C33 C32 C31 120.0 . . ? C32 C33 C28 120.0 . . ? C40 C39 C44 120.0 . . ? C40 C39 C38 119.2(5) . . ? C44 C39 C38 120.7(5) . . ? C41 C40 C39 120.0 . . ? C40 C41 C42 120.0 . . ? C43 C42 C41 120.0 . . ? C42 C43 C44 120.0 . . ? C43 C44 C39 120.0 . . ? C37 C38 C1 122.6(8) . . ? C37 C38 C39 119.0(8) . . ? C1 C38 C39 118.3(8) . . ? C12 N2 C15 105.4(8) . . ? C12 N2 Co1 126.8(7) . . ? C15 N2 Co1 127.3(7) . . ? C23 C16 C15 121.9(8) . . ? C23 C16 C17 122.6(8) . . ? C15 C16 C17 115.5(8) . . ? C25 C26 C27 127.1(9) . . ? C25 C26 N3 110.0(7) . . ? C27 C26 N3 122.0(7) . . ? N1 C1 C38 124.6(8) . . ? N1 C1 C2 111.1(8) . . ? C38 C1 C2 124.1(8) . . ? N2 C15 C14 111.4(8) . . ? N2 C15 C16 124.1(8) . . ? C14 C15 C16 124.0(8) . . ? C23 N3 C26 103.5(7) . . ? C23 N3 Co1 128.2(6) . . ? C26 N3 Co1 127.9(5) . . ? C4 N1 C1 105.5(8) . . ? C4 N1 Co1 125.8(7) . . ? C1 N1 Co1 128.7(7) . . ? C26 C27 C34 124.0(8) . . ? C26 C27 C28 117.3(8) . . ? C34 C27 C28 118.6(7) . . ? C34 N4 C37 104.7(7) . . ? C34 N4 Co1 127.5(6) . . ? C37 N4 Co1 127.4(7) . . ? N4 C34 C27 124.2(7) . . ? N4 C34 C35 110.8(8) . . ? C27 C34 C35 124.7(9) . . ? C38 C37 C36 124.8(8) . . ? C38 C37 N4 123.9(8) . . ? C36 C37 N4 110.8(8) . . ? C24 C25 C26 110.4(9) . . ? N3 C23 C16 124.6(8) . . ? N3 C23 C24 111.3(8) . . ? C16 C23 C24 123.8(8) . . ? N1 C4 C5 128.5(9) . . ? N1 C4 C3 111.3(9) . . ? C5 C4 C3 120.2(9) . . ? C12 C5 C4 117.7(9) . . ? C12 C5 C6 120.7(9) . . ? C4 C5 C6 121.5(9) . . ? C25 C24 C23 104.5(7) . . ? N2 C12 C5 128.4(9) . . ? N2 C12 C13 111.9(9) . . ? C5 C12 C13 119.5(9) . . ? C35 C36 C37 108.8(8) . . ? C13 C14 C15 106.8(8) . . ? C14 C13 C12 104.5(8) . . ? C3 C2 C1 108.3(8) . . ? C36 C35 C34 104.5(8) . . ? C2 C3 C4 103.1(9) . . ? N3 Co1 N4 90.2(3) . . ? N3 Co1 N2 90.5(3) . . ? N4 Co1 N2 170.9(4) . . ? N3 Co1 N1 171.1(3) . . ? N4 Co1 N1 89.9(3) . . ? N2 Co1 N1 90.8(4) . . ? 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 C6 C7 1.3900 . ? C6 C11 1.3900 . ? C6 C5 1.405(11) . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C17 C18 1.3900 . ? C17 C22 1.3900 . ? C17 C16 1.396(9) . ? C18 C19 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C28 C29 1.3900 . ? C28 C33 1.3900 . ? C28 C27 1.415(10) . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C39 C40 1.3900 . ? C39 C44 1.3900 . ? C39 C38 1.429(9) . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C38 C37 1.338(13) . ? C38 C1 1.370(12) . ? N2 C12 1.279(12) . ? N2 C15 1.353(12) . ? N2 Co1 1.891(8) . ? C16 C23 1.346(11) . ? C16 C15 1.387(12) . ? C26 C25 1.329(11) . ? C26 C27 1.347(11) . ? C26 N3 1.379(11) . ? C1 N1 1.312(11) . ? C1 C2 1.394(13) . ? C15 C14 1.372(12) . ? N3 C23 1.346(10) . ? N3 Co1 1.882(8) . ? N1 C4 1.304(12) . ? N1 Co1 1.891(8) . ? C27 C34 1.348(12) . ? N4 C34 1.343(12) . ? N4 C37 1.367(11) . ? N4 Co1 1.885(8) . ? C34 C35 1.422(11) . ? C37 C36 1.357(12) . ? C25 C24 1.323(11) . ? C23 C24 1.396(12) . ? C4 C5 1.374(13) . ? C4 C3 1.457(14) . ? C5 C12 1.364(14) . ? C12 C13 1.437(12) . ? C36 C35 1.349(13) . ? C14 C13 1.337(13) . ? C2 C3 1.310(12) . ? loop_ _publcif_info_cif.paper_type ?