#------------------------------------------------------------------------------ #$Date: 2021-09-06 13:54:02 +0300 (Mon, 06 Sep 2021) $ #$Revision: 268710 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707650.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_7707650 loop_ _publ_author_name 'Zhao, Xin-Hua' 'Shao, Dong' 'Chen, Jia-Tao' 'Liu, Min' 'Li, Tao' 'Yang, Jiong' 'Zhang, Yuan-Zhu' _publ_section_title ; Spin and valence isomerism in cyanide-bridged {FeMII} (M = Fe and Co) clusters. ; _journal_issue 28 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 9768 _journal_page_last 9774 _journal_paper_doi 10.1039/d1dt01298c _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C63 H73 B2 Co Fe2 N23, 2[CH3OH,H2O]' _chemical_formula_sum 'C65 H85 B2 Co Fe2 N23 O4' _chemical_formula_weight 1444.80 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2020-04-10 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2021-05-13 deposited with the CCDC. 2021-06-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.872(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 23.122(3) _cell_length_b 22.592(3) _cell_length_c 15.524(2) _cell_measurement_reflns_used 7047 _cell_measurement_temperature 299.99 _cell_measurement_theta_max 24.765 _cell_measurement_theta_min 2.609 _cell_volume 7577.2(17) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 299.99 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _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 0.0563 _diffrn_reflns_av_unetI/netI 0.0575 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 24213 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 24.926 _diffrn_reflns_theta_max 24.926 _diffrn_reflns_theta_min 2.609 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.654 _exptl_absorpt_correction_T_max 0.7451 _exptl_absorpt_correction_T_min 0.6229 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1219 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.8360. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'dark red' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.267 _exptl_crystal_description block _exptl_crystal_F_000 3028 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.668 _refine_diff_density_min -0.714 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 409 _refine_ls_number_reflns 6495 _refine_ls_number_restraints 69 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0851 _refine_ls_R_factor_gt 0.0612 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+5.5173P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1933 _refine_ls_wR_factor_ref 0.2128 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4431 _reflns_number_total 6495 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01298c3.cif _cod_data_source_block Fe2Co-300K _cod_depositor_comments 'Adding full bibliography for 7707647--7707650.cif.' _cod_database_code 7707650 _shelx_shelxl_version_number 2014/7 _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 0.938 _shelx_estimated_absorpt_t_min 0.891 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Shared sites {N12, C1A} 3. Restrained distances N2-C8 1.5 with sigma of 0.001 4. Rigid bond restraints N12, C9, C10, C11, C12, C13 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02 N2, C7 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02 N2, C8 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02 5. Uiso/Uaniso restraints and constraints N12 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A N2 \\sim C7: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A N2 \\sim C8: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(N12) = Uanis(C1A) 6. Others Fixed Sof: N12(0.5) H13(0.5) H13A(0.5) C1A(0.5) H1A(0.5) 7.a Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B) 7.b Aromatic/amide H refined with riding coordinates: C13(H13), C13(H13A), C12(H12), C11(H11), C10(H10), C1(H1), C1A(H1A), C2(H2), C3(H3), C4(H4), C18(H18), C23(H23), C28(H28) 7.c Fitted hexagon refined as free rotating group: N12(C13,C12,C11,C10,C9) 7.d Idealised Me refined as rotating group: C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B, H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 248 electrons were found in a volume of 1890 A^3 in 1 void per unit cell. This is consistent with the presence of [CH3OH,H2O] per Asymmetric Unit which account for 224 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; a.res created by SHELXL-2014/7 TITL 100k_a.res in C2/c REM Old TITL 100K in C2/c REM SHELXT solution in C2/c REM R1 0.213, Rweak 0.007, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C64 N14 C35 Co3 CELL 0.71073 23.1221 22.5924 15.5238 90 110.872 90 ZERR 4 0.0027 0.0028 0.0021 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC B C Co Fe H N O UNIT 8 260 4 8 340 92 16 DFIX 1.5 0.001 N2 C8 DELU 0.02 0.02 N12 C9 C10 C11 C12 C13 DELU 0.02 0.02 N2 C7 DELU 0.02 0.02 N2 C8 SIMU 0.02 0.04 2 N12 C9 C10 C11 C12 C13 SIMU 0.02 0.04 2 N2 C7 SIMU 0.02 0.04 2 N2 C8 EADP N12 C1A ISOR 0.01 0.02 C8 EXYZ N12 C1A L.S. 20 0 0 PLAN 13 SIZE 0.1 0.15 0.18 TEMP 26.84 CONF BOND $H list 4 ABIN MORE -1 fmap 2 53 acta REM REM REM WGHT 0.130300 5.517300 FVAR 0.32887 CO1 3 0.500000 0.173555 0.250000 10.50000 0.04268 0.03984 = 0.04979 0.00000 -0.00024 0.00000 FE1 4 0.581260 0.326783 0.503852 11.00000 0.04049 0.04968 = 0.05773 -0.00710 0.01098 0.00503 N1 6 0.414019 0.168710 0.269232 11.00000 0.05361 0.05230 = 0.05561 0.00366 0.00598 -0.00568 N2 6 0.453023 0.102001 0.162550 11.00000 0.07552 0.05695 = 0.06497 -0.01519 0.00286 0.00245 N3 6 0.535733 0.235730 0.349670 11.00000 0.04020 0.05321 = 0.06158 -0.00731 0.00596 0.00065 N4 6 0.465313 0.282824 0.537663 11.00000 0.07449 0.12852 = 0.11825 -0.02371 0.05371 -0.02169 N5 6 0.655759 0.220038 0.607528 11.00000 0.08870 0.07959 = 0.09130 0.01527 0.03282 0.02797 N6 6 0.535385 0.395934 0.435256 11.00000 0.04024 0.05429 = 0.06491 -0.01081 0.00883 0.01194 N7 6 0.563326 0.450359 0.457339 11.00000 0.04415 0.04819 = 0.05832 -0.00738 0.01149 0.00756 N8 6 0.653864 0.356226 0.473115 11.00000 0.03846 0.04826 = 0.05301 -0.00756 0.00665 0.00386 N9 6 0.670338 0.414226 0.491667 11.00000 0.04150 0.04665 = 0.05280 -0.00438 0.01216 0.00628 N10 6 0.609591 0.374444 0.622289 11.00000 0.05361 0.05506 = 0.06194 -0.00596 0.01699 0.00578 N11 6 0.633243 0.429894 0.619740 11.00000 0.04791 0.05619 = 0.05500 -0.01267 0.00811 0.00451 PART 8 AFIX 66 N12 6 0.434462 -0.008824 0.016494 10.50000 0.23057 0.18621 = 0.27263 -0.13088 0.09784 -0.01353 PART 0 C13 2 0.398532 -0.043286 -0.057358 11.00000 0.22393 0.22026 = 0.25056 -0.13821 0.09670 -0.03775 PART 8 AFIX 43 H13 5 0.398881 -0.084292 -0.051939 10.50000 -1.20000 AFIX 43 PART 9 H13A 5 0.398881 -0.084292 -0.051939 10.50000 -1.20000 AFIX 65 PART 0 C12 2 0.362082 -0.016461 -0.139309 11.00000 0.18895 0.27608 = 0.27356 -0.16911 0.07502 -0.00190 AFIX 43 H12 5 0.338042 -0.039519 -0.188721 11.00000 -1.20000 AFIX 65 C11 2 0.361560 0.044826 -0.147409 11.00000 0.15361 0.28112 = 0.22975 -0.14486 0.04405 -0.01359 AFIX 43 H11 5 0.337172 0.062774 -0.202240 11.00000 -1.20000 AFIX 65 C10 2 0.397490 0.079289 -0.073558 11.00000 0.13343 0.25752 = 0.16001 -0.10564 0.02870 -0.00565 AFIX 43 H10 5 0.397141 0.120295 -0.078978 11.00000 -1.20000 AFIX 65 C9 2 0.433941 0.052465 0.008394 11.00000 0.15409 0.18142 = 0.18466 -0.09904 0.03776 -0.00644 AFIX 0 C1 2 0.399321 0.193883 0.334844 11.00000 0.06639 0.06312 = 0.06965 0.00925 0.01366 -0.00673 AFIX 43 H1 5 0.430467 0.212874 0.382133 11.00000 -1.20000 AFIX 0 PART 9 C1A 2 0.434462 -0.008824 0.016494 10.50000 0.23057 0.18621 = 0.27263 -0.13088 0.09784 -0.01353 AFIX 43 H1A 5 0.458851 -0.026771 0.071325 10.50000 -1.20000 AFIX 0 PART 0 C2 2 0.340784 0.193824 0.337755 11.00000 0.07623 0.09684 = 0.09852 -0.00347 0.03594 -0.01053 AFIX 43 H2 5 0.332662 0.211805 0.386137 11.00000 -1.20000 AFIX 0 C3 2 0.294064 0.166361 0.266963 11.00000 0.06506 0.10718 = 0.12580 0.01146 0.03141 -0.01968 AFIX 43 H3 5 0.253561 0.166444 0.265757 11.00000 -1.20000 AFIX 0 C4 2 0.308494 0.139521 0.199874 11.00000 0.05772 0.07839 = 0.09580 0.00980 0.00766 -0.02276 AFIX 43 H4 5 0.278093 0.119672 0.152687 11.00000 -1.20000 AFIX 0 C5 2 0.368388 0.141485 0.201184 11.00000 0.05690 0.04901 = 0.06588 0.00450 0.00199 -0.00718 C6 2 0.386594 0.117226 0.126733 11.00000 0.06089 0.06499 = 0.08001 -0.01215 -0.00707 -0.01457 AFIX 23 H6A 5 0.378512 0.146182 0.077701 11.00000 -1.20000 H6B 5 0.362317 0.082130 0.101444 11.00000 -1.20000 AFIX 0 C7 2 0.466181 0.047723 0.218248 11.00000 0.10862 0.04656 = 0.12647 -0.00630 -0.00738 -0.00190 AFIX 23 H7A 5 0.457823 0.013356 0.178211 11.00000 -1.20000 H7B 5 0.439702 0.045773 0.254578 11.00000 -1.20000 AFIX 0 C8 2 0.474447 0.094862 0.082700 11.00000 0.12603 0.15137 = 0.16106 -0.03826 0.02556 -0.00337 AFIX 23 H8A 5 0.516637 0.080179 0.105286 11.00000 -1.20000 H8B 5 0.474601 0.133335 0.055045 11.00000 -1.20000 AFIX 0 C14 2 0.553532 0.272467 0.403662 11.00000 0.03584 0.05132 = 0.06136 -0.00403 0.00918 0.00254 C15 2 0.509369 0.299749 0.527689 11.00000 0.05949 0.06774 = 0.08082 -0.01191 0.02397 0.00190 C16 2 0.628310 0.259809 0.570245 11.00000 0.05525 0.05527 = 0.05852 -0.00504 0.01689 0.00756 C17 2 0.480909 0.405654 0.364088 11.00000 0.04116 0.06778 = 0.05900 -0.00887 0.00881 0.01399 C18 2 0.475143 0.464742 0.344774 11.00000 0.04962 0.07550 = 0.06185 0.00575 0.01136 0.02377 AFIX 43 H18 5 0.441808 0.483073 0.300160 11.00000 -1.20000 AFIX 0 C19 2 0.527027 0.492117 0.402618 11.00000 0.05382 0.05910 = 0.05939 0.00251 0.02523 0.01611 C20 2 0.436010 0.357107 0.318028 11.00000 0.05335 0.08543 = 0.09736 -0.02590 -0.00562 0.01169 AFIX 137 H20A 5 0.452406 0.333859 0.280267 11.00000 -1.50000 H20B 5 0.397236 0.374185 0.280287 11.00000 -1.50000 H20C 5 0.429734 0.332298 0.364137 11.00000 -1.50000 AFIX 0 C21 2 0.543417 0.556153 0.411124 11.00000 0.07207 0.06649 = 0.08422 0.01007 0.03208 0.01909 AFIX 137 H21A 5 0.540994 0.571384 0.467471 11.00000 -1.50000 H21B 5 0.515048 0.577324 0.359790 11.00000 -1.50000 H21C 5 0.584773 0.561026 0.411592 11.00000 -1.50000 AFIX 0 C22 2 0.693329 0.333174 0.435710 11.00000 0.03755 0.05881 = 0.04392 -0.00690 0.00537 0.00743 C23 2 0.735185 0.375822 0.432837 11.00000 0.04208 0.06767 = 0.05367 -0.00141 0.01176 0.00631 AFIX 43 H23 5 0.767689 0.371186 0.411394 11.00000 -1.20000 AFIX 0 C24 2 0.719331 0.426651 0.468011 11.00000 0.04149 0.05490 = 0.04937 0.00304 0.00281 0.00425 C25 2 0.689148 0.270892 0.402062 11.00000 0.04097 0.06967 = 0.06570 -0.01804 0.01340 0.00803 AFIX 137 H25A 5 0.684927 0.244633 0.448085 11.00000 -1.50000 H25B 5 0.726013 0.261102 0.390177 11.00000 -1.50000 H25C 5 0.653814 0.266866 0.346275 11.00000 -1.50000 AFIX 0 C26 2 0.749515 0.485936 0.483472 11.00000 0.06137 0.05933 = 0.07995 0.00505 0.01545 -0.00258 AFIX 137 H26A 5 0.719488 0.515606 0.452928 11.00000 -1.50000 H26B 5 0.782271 0.486254 0.459072 11.00000 -1.50000 H26C 5 0.766237 0.494153 0.548378 11.00000 -1.50000 AFIX 0 C27 2 0.617919 0.363102 0.710339 11.00000 0.06150 0.07825 = 0.05379 -0.00096 0.02387 0.01463 C28 2 0.648309 0.411518 0.763298 11.00000 0.06305 0.08962 = 0.05408 -0.01136 0.01509 0.01284 AFIX 43 H28 5 0.659935 0.415422 0.826869 11.00000 -1.20000 AFIX 0 C29 2 0.657676 0.451706 0.704786 11.00000 0.04623 0.07556 = 0.06122 -0.02228 0.00830 0.00774 C30 2 0.596761 0.308021 0.743285 11.00000 0.10411 0.10036 = 0.07469 0.00345 0.03782 0.00262 AFIX 137 H30A 5 0.575227 0.283301 0.691461 11.00000 -1.50000 H30B 5 0.569480 0.318222 0.775309 11.00000 -1.50000 H30C 5 0.631967 0.287111 0.784274 11.00000 -1.50000 AFIX 0 C31 2 0.688625 0.510330 0.724886 11.00000 0.07092 0.08800 = 0.08039 -0.02987 0.01076 -0.00527 AFIX 137 H31A 5 0.732032 0.505587 0.736647 11.00000 -1.50000 H31B 5 0.683020 0.527251 0.778099 11.00000 -1.50000 H31C 5 0.670833 0.536057 0.672910 11.00000 -1.50000 AFIX 0 B1 1 0.630510 0.454229 0.527245 11.00000 0.04343 0.05188 = 0.06095 -0.01004 0.00951 0.00575 H1B 5 0.649540 0.500147 0.530835 11.00000 0.03722 HKLF 4 REM 100k_a.res in C2/c REM R1 = 0.0612 for 4431 Fo > 4sig(Fo) and 0.0851 for all 6495 data REM 409 parameters refined using 69 restraints END WGHT 0.1301 5.5399 REM Highest difference peak 0.668, deepest hole -0.714, 1-sigma level 0.070 Q1 1 0.4593 0.1216 -0.0279 11.00000 0.05 0.67 Q2 1 0.5102 0.0790 0.0099 11.00000 0.05 0.46 Q3 1 0.6034 0.2973 0.5429 11.00000 0.05 0.31 Q4 1 0.5000 0.4794 0.2500 10.50000 0.05 0.29 Q5 1 0.6206 0.3991 0.6184 11.00000 0.05 0.28 Q6 1 0.6663 0.4773 0.7439 11.00000 0.05 0.23 Q7 1 0.4779 0.1397 0.1937 11.00000 0.05 0.22 Q8 1 0.4178 0.1021 0.1200 11.00000 0.05 0.22 Q9 1 0.6399 0.3846 0.7621 11.00000 0.05 0.21 Q10 1 0.7399 0.4564 0.4714 11.00000 0.05 0.20 Q11 1 0.5030 0.4753 0.3517 11.00000 0.05 0.20 Q12 1 0.3220 0.1220 0.2561 11.00000 0.05 0.20 Q13 1 0.5049 0.3995 0.3952 11.00000 0.05 0.19 ; _shelx_res_checksum 13533 _shelx_hkl_file ; 4 0 0 2590.04 150.28 6 0 0 360.76 24.40 6 0 0 305.47 19.90 8 0 0 42.90 8.80 8 0 0 30.10 4.40 10 0 0 94.09 14.90 10 0 0 88.69 8.90 12 0 0 420.96 34.10 12 0 0 425.46 27.60 14 0 0 182.38 15.30 14 0 0 172.78 22.20 16 0 0 8.90 11.50 16 0 0 4.60 6.00 18 0 0 309.17 33.60 18 0 0 297.57 24.30 20 0 0 5.60 7.70 20 0 0 4.90 13.20 22 0 0 52.99 18.40 24 0 0 123.59 17.90 24 0 0 149.79 28.10 -3 -1 0 1775.32 98.19 3 -1 0 1644.94 99.89 3 1 0 1598.34 97.59 3 1 0 1784.02 98.09 5 -1 0 638.94 39.70 -5 -1 0 564.84 34.90 5 1 0 591.14 35.50 7 -1 0 120.09 8.20 -7 -1 0 129.09 8.40 7 -1 0 96.19 13.70 7 1 0 142.39 10.00 7 1 0 113.89 12.20 9 -1 0 950.30 64.99 9 -1 0 991.30 58.39 9 1 0 972.20 63.09 9 1 0 1083.99 59.79 11 -1 0 132.79 10.40 11 -1 0 108.19 17.60 11 1 0 119.69 11.70 11 1 0 127.29 16.10 13 -1 0 156.98 20.90 13 -1 0 141.89 12.90 13 1 0 172.88 20.00 13 1 0 171.88 14.60 15 -1 0 139.09 23.50 15 -1 0 156.48 14.10 15 1 0 137.89 15.10 15 1 0 173.18 22.10 17 -1 0 98.39 13.70 17 -1 0 126.69 24.50 17 1 0 123.79 15.00 17 1 0 135.89 22.60 19 -1 0 254.57 22.50 19 -1 0 265.67 34.20 19 1 0 294.77 31.80 19 1 0 263.47 23.40 21 -1 0 84.39 23.20 21 -1 0 143.09 16.80 21 1 0 82.79 20.70 21 1 0 138.39 17.40 23 -1 0 11.90 8.80 23 -1 0 9.00 15.10 23 1 0 2.40 9.60 23 1 0 -3.70 14.10 25 -1 0 5.50 9.50 25 -1 0 -13.50 15.40 25 1 0 -3.40 14.30 25 1 0 -3.10 10.00 -2 -2 0 334.07 19.80 2 2 0 312.67 19.80 4 -2 0 490.05 35.50 4 2 0 549.25 31.40 6 -2 0 66.19 12.30 -6 -2 0 100.39 8.10 6 2 0 90.89 8.60 6 2 0 98.59 9.30 8 -2 0 289.67 28.50 8 -2 0 325.27 21.60 -8 -2 0 408.96 23.20 8 2 0 404.66 26.10 8 2 0 412.46 24.40 10 -2 0 2581.94 145.89 -10 -2 0 2465.45 145.99 10 -2 0 2654.53 155.18 10 2 0 2570.04 150.58 10 2 0 2481.45 147.89 12 -2 0 1354.46 84.09 12 -2 0 1253.47 73.59 12 2 0 1239.48 75.59 12 2 0 1203.58 78.69 14 -2 0 286.37 18.90 14 -2 0 261.67 29.00 14 2 0 251.17 25.10 14 2 0 250.57 20.90 16 -2 0 0.40 5.00 16 -2 0 -6.60 11.20 16 2 0 -5.80 8.90 16 2 0 5.00 6.70 18 -2 0 0.20 13.50 18 -2 0 5.70 6.60 18 2 0 -1.30 11.20 18 2 0 2.30 7.80 20 -2 0 55.29 20.10 20 -2 0 57.09 10.70 20 2 0 56.39 16.80 20 2 0 41.30 11.70 22 -2 0 123.19 26.70 22 -2 0 119.19 15.90 22 2 0 97.99 16.10 22 2 0 92.49 20.80 24 -2 0 120.29 27.00 24 -2 0 117.09 16.30 24 2 0 85.49 20.80 24 2 0 112.19 17.50 -1 -3 0 42.90 4.80 1 -3 0 36.40 3.60 1 3 0 33.50 4.60 -1 3 0 35.60 3.40 -3 -3 0 57.19 7.50 3 3 0 54.09 7.30 7 -3 0 4906.21 291.07 7 3 0 5055.99 285.27 9 -3 0 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36.20 -17 -11 0 552.34 41.40 17 11 0 610.64 45.10 -19 -11 0 614.04 44.90 19 -11 0 654.93 41.20 19 11 0 683.03 50.39 21 -11 0 103.39 13.80 -21 -11 0 79.89 13.30 21 11 0 79.49 19.10 -23 -11 0 14.30 6.70 -23 -11 0 25.90 7.40 23 -11 0 2.80 8.50 23 11 0 4.00 12.90 0 -12 0 1747.33 111.59 0 -12 0 1768.32 106.29 0 12 0 1799.12 105.09 -2 -12 0 141.19 15.70 2 -12 0 147.39 14.80 -2 -12 0 102.99 17.10 2 12 0 126.89 14.50 -2 12 0 158.38 13.20 -4 -12 0 288.07 24.90 -4 -12 0 273.87 24.90 4 -12 0 311.07 32.40 4 -12 0 315.57 22.80 4 12 0 321.27 27.00 -6 -12 0 18.10 8.20 6 -12 0 12.60 12.90 -6 -12 0 32.00 8.10 6 12 0 8.30 8.40 -8 -12 0 188.18 20.40 8 -12 0 219.28 16.30 -8 -12 0 193.08 14.10 8 -12 0 203.68 29.50 8 12 0 204.98 21.30 10 -12 0 795.62 66.49 -10 -12 0 839.72 55.09 10 -12 0 808.22 49.90 10 12 0 814.02 55.29 12 -12 0 1100.59 86.69 -12 -12 0 1102.69 73.09 12 12 0 1194.78 74.39 14 -12 0 612.24 59.89 -14 -12 0 584.64 43.80 14 12 0 590.44 45.10 16 -12 0 9.10 6.20 16 -12 0 21.20 18.80 -16 -12 0 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0.7755 -0.0717 16 4 3 0.5989 -0.0112 16 4 4 2.1712 -0.2238 16 4 5 0.1392 -0.1776 16 4 6 -1.2109 -0.0509 16 4 7 -0.0728 -0.1249 16 4 8 -0.9916 -0.1300 16 4 9 0.3650 -0.0860 16 6 0 0.4560 -0.1363 16 6 1 -1.3252 0.0204 16 6 2 -0.3389 -0.0296 16 6 3 0.1278 0.2046 16 6 4 -2.0279 0.0932 16 6 5 1.8192 -0.1153 16 6 6 1.6824 -0.0256 16 6 7 -0.7843 0.0887 16 6 8 -1.5544 -0.0145 16 6 9 -0.9250 -0.1156 16 8 0 -2.1106 0.0491 16 8 1 0.8263 -0.0258 16 8 2 -3.1601 0.0567 16 8 3 0.1571 0.0346 16 8 4 -0.5841 0.0317 16 8 5 -1.1468 -0.0313 16 8 6 1.1707 0.1118 16 8 7 3.9430 0.0417 16 8 8 0.2635 0.1021 16 8 9 -0.5724 0.0800 16 10 0 -2.3995 0.1204 16 10 1 0.9238 -0.0539 16 10 2 1.1584 -0.0066 16 10 3 -0.9384 -0.0089 16 10 4 -0.2079 0.0872 16 10 5 -0.0133 -0.1034 16 10 6 -1.4356 0.0427 16 10 7 -0.2417 0.1236 16 10 8 2.3148 -0.0052 16 12 0 4.1631 -0.0549 16 12 1 -1.5535 0.0177 16 12 2 1.7650 -0.0512 16 12 3 2.2118 0.0627 16 12 4 0.5600 -0.0300 16 12 5 -0.6963 -0.0563 16 12 6 1.4901 -0.1591 16 12 7 -1.9184 0.1375 16 14 0 -1.0288 0.1026 16 14 1 0.9236 0.0617 16 14 2 -0.9278 -0.1241 16 14 3 -2.7967 0.0025 16 14 4 0.9797 0.0146 16 14 5 -0.6157 -0.0528 16 14 6 -1.5828 0.0325 16 16 0 -2.7488 -0.0567 16 16 1 -1.6941 0.0551 16 16 2 0.5204 -0.0761 16 16 3 1.1827 -0.1191 16 16 4 -1.8997 -0.0075 16 16 5 1.2992 -0.3486 16 18 0 4.2191 0.0371 16 18 1 0.3894 0.0329 16 18 2 -1.8931 -0.1000 16 18 3 2.6199 -0.0834 16 20 0 -0.6987 0.0536 16 20 1 0.1033 0.2547 17 1 0 0.6364 0.2102 17 1 1 -2.2402 0.0483 17 1 2 -0.3561 -0.4317 17 1 3 -0.4827 -0.3367 17 1 4 0.6656 0.6539 17 1 5 0.8533 0.0001 17 1 6 -0.1471 -0.3260 17 1 7 0.4675 -0.2353 17 1 8 0.1028 0.5712 17 1 9 -1.3416 0.1320 17 3 0 -0.6263 0.3138 17 3 1 1.3865 0.0139 17 3 2 -0.4782 0.1859 17 3 3 -0.8835 -0.1571 17 3 4 -0.5559 0.0500 17 3 5 0.3433 0.1510 17 3 6 -0.6242 0.0919 17 3 7 0.2256 -0.1093 17 3 8 0.3462 0.0769 17 3 9 1.0199 0.1070 17 5 0 -0.2476 -0.0607 17 5 1 0.6440 0.0865 17 5 2 0.7193 -0.2333 17 5 3 2.5043 -0.1175 17 5 4 -0.3072 -0.0787 17 5 5 -0.5000 0.1903 17 5 6 -0.6087 -0.2164 17 5 7 -0.2627 -0.0011 17 5 8 -0.0584 -0.1568 17 7 0 -0.6744 0.0196 17 7 1 0.2425 0.0424 17 7 2 0.1477 0.1167 17 7 3 -0.8008 -0.0312 17 7 4 1.9853 0.0057 17 7 5 -0.3573 0.0693 17 7 6 -2.1396 0.0148 17 7 7 -1.4394 -0.1844 17 7 8 -0.3527 -0.0993 17 9 0 0.6883 -0.0319 17 9 1 -1.2940 0.0193 17 9 2 -0.4876 -0.0162 17 9 3 -0.0404 -0.1061 17 9 4 0.5345 -0.0425 17 9 5 1.5697 0.1485 17 9 6 1.3629 0.0676 17 9 7 -1.1328 0.0543 17 11 0 0.7729 0.0248 17 11 1 -1.1113 -0.0122 17 11 2 -0.7978 0.0363 17 11 3 -1.7244 -0.0045 17 11 4 0.6036 -0.0136 17 11 5 0.1158 0.0533 17 11 6 1.1541 0.0330 17 11 7 -0.5596 0.2519 17 13 0 -0.6746 0.0181 17 13 1 1.3923 0.0129 17 13 2 0.9310 0.0370 17 13 3 -0.1289 0.0172 17 13 4 -0.5654 0.0438 17 13 5 1.6282 0.0338 17 13 6 1.6629 0.0715 17 15 0 1.3934 -0.0527 17 15 1 1.3138 0.0337 17 15 2 -0.8365 0.0378 17 15 3 0.6594 -0.1223 17 15 4 -1.7387 0.1267 17 15 5 -3.1808 0.1670 17 17 0 -0.8461 -0.1164 17 17 1 0.1264 -0.1504 17 17 2 -0.0425 0.0052 17 17 3 0.2157 -0.1570 17 19 0 -0.8272 -0.0655 17 19 1 -0.9047 -0.1573 18 0 0 1.0007 0.2891 18 0 2 0.3825 0.9878 18 0 4 -0.9462 -0.1273 18 0 6 -0.4062 0.7320 18 0 8 3.4372 -0.1796 18 2 0 -1.1826 -0.1511 18 2 1 -0.0505 -0.3194 18 2 2 -0.9804 0.0354 18 2 3 -1.1289 0.4021 18 2 4 0.2191 -0.1814 18 2 5 -0.0763 -0.0715 18 2 6 0.3927 0.1869 18 2 7 -1.8438 0.4470 18 2 8 -1.3024 -0.1684 18 4 0 0.8992 -0.1850 18 4 1 -0.1208 0.1402 18 4 2 0.5100 -0.1125 18 4 3 -0.4478 0.1458 18 4 4 -2.3384 -0.3039 18 4 5 -0.5304 -0.0669 18 4 6 1.2568 -0.0791 18 4 7 1.6488 0.1966 18 4 8 0.0920 -0.1798 18 6 0 0.5298 -0.0880 18 6 1 0.4353 -0.0952 18 6 2 1.5195 -0.0562 18 6 3 0.7975 0.1568 18 6 4 2.2321 0.0825 18 6 5 -1.1541 -0.2197 18 6 6 -0.8724 -0.0347 18 6 7 0.9526 0.0483 18 8 0 -0.4676 0.0189 18 8 1 1.0074 -0.0159 18 8 2 -0.2063 0.0793 18 8 3 -0.7829 0.0818 18 8 4 -1.2071 0.0587 18 8 5 0.8777 -0.0337 18 8 6 -0.5198 -0.1265 18 8 7 -2.1452 0.0207 18 10 0 -0.1324 0.1042 18 10 1 -1.2875 -0.0869 18 10 2 2.0832 -0.0273 18 10 3 1.0291 -0.0177 18 10 4 -1.7562 0.1398 18 10 5 -1.9143 -0.0803 18 10 6 1.2374 -0.0498 18 12 0 -1.0849 -0.0379 18 12 1 -0.4067 -0.0496 18 12 2 -1.9918 -0.0299 18 12 3 1.9891 0.0333 18 12 4 1.8093 -0.0389 18 12 5 -1.5545 0.0236 18 14 0 -1.1569 -0.0167 18 14 1 0.2104 0.0758 18 14 2 0.3927 0.0765 18 14 3 -0.7858 0.0712 18 14 4 3.0329 0.0244 18 16 0 1.5951 0.0035 18 16 1 -1.4965 -0.0605 18 16 2 -0.1287 0.0717 18 16 3 -1.3266 0.4205 18 18 0 1.5118 -0.0057 18 18 1 0.8751 -0.0275 19 1 0 0.6652 0.2610 19 1 1 1.3722 0.3302 19 1 2 0.3990 -0.4913 19 1 3 -0.5715 -0.0664 19 1 4 1.1560 0.3575 19 1 5 0.1188 0.1800 19 1 6 1.7063 -0.4582 19 1 7 3.4353 -0.1477 19 3 0 -1.4649 0.0500 19 3 1 -1.5037 0.1987 19 3 2 -0.5716 0.0590 19 3 3 0.6327 0.0166 19 3 4 -0.0945 0.0966 19 3 5 0.1501 0.2146 19 3 6 -2.0682 0.1098 19 3 7 -0.1956 0.0955 19 5 0 -0.3788 -0.0287 19 5 1 -0.5292 0.0536 19 5 2 -1.0522 -0.1349 19 5 3 -2.9281 -0.2744 19 5 4 -0.0921 -0.0158 19 5 5 0.4827 0.0749 19 5 6 1.0107 -0.0615 19 5 7 -1.2249 -0.0692 19 7 0 1.2090 0.0769 19 7 1 0.3996 -0.0368 19 7 2 -0.0194 0.1273 19 7 3 2.1649 -0.0999 19 7 4 -1.3493 -0.0576 19 7 5 0.0725 0.0012 19 7 6 1.9722 0.0331 19 9 0 2.0796 0.0123 19 9 1 0.6606 0.0749 19 9 2 -0.9475 0.0500 19 9 3 -0.0879 -0.0807 19 9 4 1.2067 0.0325 19 9 5 -0.5151 -0.0461 19 9 6 -0.9773 0.0976 19 11 0 -0.7792 0.0284 19 11 1 2.0302 0.0369 19 11 2 0.3749 -0.0274 19 11 3 -1.4733 0.0090 19 11 4 -0.7503 -0.1224 19 11 5 1.1309 -0.0963 19 13 0 -1.0948 -0.0941 19 13 1 -1.9237 0.1202 19 13 2 1.1956 0.0098 19 13 3 -0.5346 -0.1272 19 13 4 -2.1458 -0.0333 19 15 0 0.9032 0.1115 19 15 1 0.1740 -0.0105 19 15 2 -0.2933 0.0096 19 15 3 3.0057 0.0698 19 17 0 -0.8790 0.0646 19 17 1 0.9125 0.2932 20 0 0 -1.4002 -0.2402 20 0 2 1.2744 0.6024 20 0 4 -0.8756 -0.2796 20 0 6 -2.7986 0.5096 20 2 0 1.1237 -0.1257 20 2 1 -0.3659 -0.3341 20 2 2 0.3239 0.0795 20 2 3 1.9288 0.3626 20 2 4 0.6930 -0.1782 20 2 5 0.8875 -0.1012 20 2 6 1.2009 -0.0318 20 4 0 -0.7779 -0.0619 20 4 1 -0.0553 0.1040 20 4 2 -0.4783 -0.0394 20 4 3 -0.4190 0.1209 20 4 4 1.4157 -0.0608 20 4 5 -0.8492 0.1259 20 4 6 -0.4463 -0.1105 20 6 0 -0.3020 0.0006 20 6 1 0.8261 -0.1800 20 6 2 -1.1958 -0.0258 20 6 3 -0.3769 -0.0127 20 6 4 -1.1574 -0.0578 20 6 5 0.3558 -0.0515 20 6 6 -1.2596 -0.0056 20 8 0 -1.1026 -0.0278 20 8 1 -1.2864 -0.0173 20 8 2 1.3611 -0.0051 20 8 3 0.3554 0.0710 20 8 4 0.8088 0.0806 20 8 5 0.8588 -0.0914 20 10 0 1.2382 -0.0038 20 10 1 -0.9073 -0.1214 20 10 2 -1.1590 -0.0156 20 10 3 -0.7918 0.0519 20 10 4 1.2396 0.1293 20 12 0 0.9892 -0.0440 20 12 1 1.8365 -0.0483 20 12 2 1.6252 -0.1147 20 12 3 -1.1141 -0.0722 20 14 0 -1.3283 0.0879 20 14 1 -0.5696 -0.0536 20 14 2 -0.9520 -0.1332 20 16 0 -0.3912 -0.0101 21 1 0 -0.2454 0.3110 21 1 1 -0.1147 0.3479 21 1 2 -0.4444 -0.5753 21 1 3 -0.6252 0.1690 21 1 4 -0.5138 0.1316 21 1 5 -0.8573 0.2591 21 3 0 0.8379 -0.1744 21 3 1 1.4958 0.2885 21 3 2 1.5647 0.0030 21 3 3 0.3173 0.0730 21 3 4 0.4253 0.1418 21 3 5 1.5423 0.2917 21 5 0 -0.8430 0.0924 21 5 1 -1.3046 0.0168 21 5 2 0.5221 0.0480 21 5 3 0.8630 -0.1937 21 5 4 -1.2092 0.0722 21 5 5 0.9039 0.0179 21 7 0 0.8607 0.0589 21 7 1 -1.2526 -0.0100 21 7 2 -0.2480 0.0585 21 7 3 -0.5301 -0.1375 21 7 4 -1.7656 -0.0050 21 9 0 -0.6597 0.0253 21 9 1 0.5732 0.0140 21 9 2 0.7430 0.0989 21 9 3 0.8015 -0.0005 21 9 4 0.9498 -0.0154 21 11 0 -1.3122 -0.1018 21 11 1 -1.6900 0.1057 21 11 2 -0.7497 0.0333 21 11 3 1.3405 0.2728 21 13 0 2.6331 -0.1276 21 13 1 1.8578 -0.0990 21 15 0 -0.5563 -0.0713 22 0 0 1.4203 -0.6571 22 0 2 -0.3050 0.1571 22 2 0 -0.8109 -0.1539 22 2 1 -0.8270 -0.2361 22 2 2 -0.4718 0.1164 22 2 3 -0.6563 0.0520 22 2 4 -1.6286 -0.1577 22 4 0 2.8403 0.0523 22 4 1 0.2679 -0.0870 22 4 2 -0.2243 0.2614 22 4 3 2.0613 0.1478 22 4 4 0.8104 0.1022 22 6 0 -0.3391 0.0982 22 6 1 2.1993 -0.1334 22 6 2 -1.4417 -0.1275 22 6 3 0.4744 0.0147 22 8 0 -1.3848 0.0340 22 8 1 0.9806 0.0567 22 8 2 -0.1670 -0.0372 22 8 3 -2.9913 -0.0947 22 10 0 -1.0760 0.0521 22 10 1 0.2277 0.0943 22 10 2 0.5968 -0.0703 22 12 0 -0.8811 0.0414 22 12 1 -0.4553 0.0459 23 1 0 0.3995 0.3932 23 1 1 0.6617 0.2020 23 1 2 -0.3342 -0.4983 23 1 3 0.2156 -0.1497 23 3 0 -1.8470 -0.1939 23 3 1 0.8856 0.0754 23 3 2 -0.8950 0.0461 23 3 3 -1.9196 -0.0832 23 5 0 -2.2891 0.1379 23 5 1 0.1653 0.0392 23 5 2 1.6173 0.0407 23 5 3 -0.6023 0.0722 23 7 0 1.5933 -0.0636 23 7 1 -2.0169 -0.0941 23 7 2 1.5563 -0.0099 23 9 0 1.6037 0.0457 23 9 1 -0.0180 -0.0032 23 11 0 0.5592 -0.0767 24 0 0 -1.3103 -0.7631 24 0 2 0.2627 -0.0689 24 2 0 -0.0027 -0.0592 24 2 1 -0.6141 -0.2636 24 2 2 0.7731 0.0773 24 4 0 0.9797 0.1314 24 4 1 -1.1918 -0.0235 24 6 0 1.4292 -0.0850 24 6 1 0.0512 -0.0534 24 8 0 -0.9092 -0.0126 25 1 0 0.5369 0.2398 25 3 0 0.3896 0.2128 0 0 0 0.0 0.0 ; _shelx_fab_checksum 77077 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.5000 0.17356(3) 0.2500 0.0487(3) Uani 1 2 d S T P . . Fe1 Fe 0.58126(2) 0.32678(3) 0.50385(4) 0.0511(2) Uani 1 1 d . . . . . N1 N 0.41402(17) 0.16871(15) 0.2692(3) 0.0575(9) Uani 1 1 d . . . . . N2 N 0.45302(19) 0.10200(17) 0.1626(3) 0.0718(11) Uani 1 1 d D U . . . N3 N 0.53573(14) 0.23573(16) 0.3497(2) 0.0550(9) Uani 1 1 d . . . . . N4 N 0.4653(2) 0.2828(3) 0.5377(4) 0.1018(16) Uani 1 1 d . . . . . N5 N 0.6558(2) 0.2200(2) 0.6075(3) 0.0863(13) Uani 1 1 d . . . . . N6 N 0.53539(14) 0.39593(15) 0.4353(2) 0.0558(9) Uani 1 1 d . . . . . N7 N 0.56333(14) 0.45036(15) 0.4573(2) 0.0521(8) Uani 1 1 d . . . . . N8 N 0.65386(14) 0.35623(14) 0.4731(2) 0.0492(8) Uani 1 1 d . . . . . N9 N 0.67034(14) 0.41423(14) 0.4917(2) 0.0482(8) Uani 1 1 d . . . . . N10 N 0.60959(16) 0.37444(15) 0.6223(2) 0.0578(9) Uani 1 1 d . . . . . N11 N 0.63324(15) 0.42989(15) 0.6197(2) 0.0558(9) Uani 1 1 d . . . . . N12 N 0.4345(4) -0.0088(4) 0.0165(5) 0.228(4) Uani 0.5 1 d G U P A 8 C13 C 0.3985(4) -0.0433(3) -0.0574(7) 0.228(5) Uani 1 1 d G U . . . H13 H 0.3989 -0.0843 -0.0519 0.274 Uiso 0.5 1 calc R U P A 8 H13A H 0.3989 -0.0843 -0.0519 0.274 Uiso 0.5 1 calc R U P A 9 C12 C 0.3621(3) -0.0165(4) -0.1393(6) 0.248(6) Uani 1 1 d G U . . . H12 H 0.3380 -0.0395 -0.1887 0.298 Uiso 1 1 calc R U . . . C11 C 0.3616(3) 0.0448(4) -0.1474(5) 0.228(5) Uani 1 1 d G U . . . H11 H 0.3372 0.0628 -0.2022 0.274 Uiso 1 1 calc R U . . . C10 C 0.3975(4) 0.0793(3) -0.0736(6) 0.190(4) Uani 1 1 d G U . . . H10 H 0.3971 0.1203 -0.0790 0.228 Uiso 1 1 calc R U . . . C9 C 0.4339(3) 0.0525(3) 0.0084(5) 0.180(4) Uani 1 1 d G U . . . C1 C 0.3993(2) 0.1939(2) 0.3348(3) 0.0693(13) Uani 1 1 d . . . . . H1 H 0.4305 0.2129 0.3821 0.083 Uiso 1 1 calc R U . . . C1A C 0.4345(4) -0.0088(4) 0.0165(5) 0.228(4) Uani 0.5 1 d . . P A 9 H1A H 0.4589 -0.0268 0.0713 0.273 Uiso 0.5 1 calc R U P A 9 C2 C 0.3408(3) 0.1938(3) 0.3378(4) 0.0892(16) Uani 1 1 d . . . . . H2 H 0.3327 0.2118 0.3861 0.107 Uiso 1 1 calc R U . . . C3 C 0.2941(3) 0.1664(3) 0.2670(5) 0.100(2) Uani 1 1 d . . . . . H3 H 0.2536 0.1664 0.2658 0.120 Uiso 1 1 calc R U . . . C4 C 0.3085(2) 0.1395(2) 0.1999(4) 0.0827(16) Uani 1 1 d . . . . . H4 H 0.2781 0.1197 0.1527 0.099 Uiso 1 1 calc R U . . . C5 C 0.3684(2) 0.14149(19) 0.2012(3) 0.0627(12) Uani 1 1 d . . . . . C6 C 0.3866(2) 0.1172(2) 0.1267(4) 0.0774(15) Uani 1 1 d . . . . . H6A H 0.3785 0.1462 0.0777 0.093 Uiso 1 1 calc R U . . . H6B H 0.3623 0.0821 0.1014 0.093 Uiso 1 1 calc R U . . . C7 C 0.4662(3) 0.0477(2) 0.2182(5) 0.107(2) Uani 1 1 d . U . . . H7A H 0.4578 0.0134 0.1782 0.129 Uiso 1 1 calc R U . . . H7B H 0.4397 0.0458 0.2546 0.129 Uiso 1 1 calc R U . . . C8 C 0.4744(4) 0.0949(4) 0.0827(4) 0.153(3) Uani 1 1 d D U . . . H8A H 0.5166 0.0802 0.1053 0.184 Uiso 1 1 calc R U . . . H8B H 0.4746 0.1333 0.0550 0.184 Uiso 1 1 calc R U . . . C14 C 0.55353(17) 0.27247(19) 0.4037(3) 0.0517(10) Uani 1 1 d . . . . . C15 C 0.5094(2) 0.2997(2) 0.5277(3) 0.0696(12) Uani 1 1 d . . . . . C16 C 0.6283(2) 0.2598(2) 0.5702(3) 0.0573(11) Uani 1 1 d . . . . . C17 C 0.48091(18) 0.4057(2) 0.3641(3) 0.0584(11) Uani 1 1 d . . . . . C18 C 0.4751(2) 0.4647(2) 0.3448(3) 0.0646(12) Uani 1 1 d . . . . . H18 H 0.4418 0.4831 0.3002 0.078 Uiso 1 1 calc R U . . . C19 C 0.52703(19) 0.49212(19) 0.4026(3) 0.0561(10) Uani 1 1 d . . . . . C20 C 0.4360(2) 0.3571(2) 0.3180(4) 0.0875(17) Uani 1 1 d . . . . . H20A H 0.4524 0.3339 0.2803 0.131 Uiso 1 1 calc R U . . . H20B H 0.3972 0.3742 0.2803 0.131 Uiso 1 1 calc R U . . . H20C H 0.4297 0.3323 0.3641 0.131 Uiso 1 1 calc R U . . . C21 C 0.5434(2) 0.5562(2) 0.4111(4) 0.0731(13) Uani 1 1 d . . . . . H21A H 0.5410 0.5714 0.4675 0.110 Uiso 1 1 calc R U . . . H21B H 0.5150 0.5773 0.3598 0.110 Uiso 1 1 calc R U . . . H21C H 0.5848 0.5610 0.4116 0.110 Uiso 1 1 calc R U . . . C22 C 0.69333(17) 0.33317(18) 0.4357(3) 0.0492(10) Uani 1 1 d . . . . . C23 C 0.73518(18) 0.37582(19) 0.4328(3) 0.0559(11) Uani 1 1 d . . . . . H23 H 0.7677 0.3712 0.4114 0.067 Uiso 1 1 calc R U . . . C24 C 0.71933(17) 0.42665(18) 0.4680(3) 0.0522(10) Uani 1 1 d . . . . . C25 C 0.68915(18) 0.2709(2) 0.4021(3) 0.0603(11) Uani 1 1 d . . . . . H25A H 0.6849 0.2446 0.4481 0.090 Uiso 1 1 calc R U . . . H25B H 0.7260 0.2611 0.3902 0.090 Uiso 1 1 calc R U . . . H25C H 0.6538 0.2669 0.3463 0.090 Uiso 1 1 calc R U . . . C26 C 0.7495(2) 0.4859(2) 0.4835(3) 0.0695(13) Uani 1 1 d . . . . . H26A H 0.7195 0.5156 0.4529 0.104 Uiso 1 1 calc R U . . . H26B H 0.7823 0.4863 0.4591 0.104 Uiso 1 1 calc R U . . . H26C H 0.7662 0.4942 0.5484 0.104 Uiso 1 1 calc R U . . . C27 C 0.6179(2) 0.3631(2) 0.7103(3) 0.0636(12) Uani 1 1 d . . . . . C28 C 0.6483(2) 0.4115(2) 0.7633(3) 0.0705(13) Uani 1 1 d . . . . . H28 H 0.6599 0.4154 0.8269 0.085 Uiso 1 1 calc R U . . . C29 C 0.65768(19) 0.4517(2) 0.7048(3) 0.0640(12) Uani 1 1 d . . . . . C30 C 0.5968(3) 0.3080(3) 0.7433(4) 0.0914(17) Uani 1 1 d . . . . . H30A H 0.5752 0.2833 0.6915 0.137 Uiso 1 1 calc R U . . . H30B H 0.5695 0.3182 0.7753 0.137 Uiso 1 1 calc R U . . . H30C H 0.6320 0.2871 0.7843 0.137 Uiso 1 1 calc R U . . . C31 C 0.6886(2) 0.5103(2) 0.7249(4) 0.0842(16) Uani 1 1 d . . . . . H31A H 0.7320 0.5056 0.7366 0.126 Uiso 1 1 calc R U . . . H31B H 0.6830 0.5273 0.7781 0.126 Uiso 1 1 calc R U . . . H31C H 0.6708 0.5361 0.6729 0.126 Uiso 1 1 calc R U . . . B1 B 0.6305(2) 0.4542(2) 0.5272(3) 0.0546(12) Uani 1 1 d . . . . . H1B H 0.6495(15) 0.5001(16) 0.531(2) 0.037(9) Uiso 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 Co1 0.0427(4) 0.0398(4) 0.0498(5) 0.000 -0.0002(3) 0.000 Fe1 0.0405(3) 0.0497(4) 0.0577(4) -0.0071(2) 0.0110(3) 0.0050(2) N1 0.054(2) 0.052(2) 0.056(2) 0.0037(16) 0.0060(17) -0.0057(16) N2 0.076(3) 0.057(2) 0.065(2) -0.0152(19) 0.0029(19) 0.0024(19) N3 0.0402(17) 0.053(2) 0.062(2) -0.0073(17) 0.0060(15) 0.0006(15) N4 0.074(3) 0.129(4) 0.118(4) -0.024(3) 0.054(3) -0.022(3) N5 0.089(3) 0.080(3) 0.091(3) 0.015(3) 0.033(2) 0.028(3) N6 0.0402(17) 0.054(2) 0.065(2) -0.0108(17) 0.0088(15) 0.0119(15) N7 0.0441(17) 0.048(2) 0.058(2) -0.0074(16) 0.0115(15) 0.0076(15) N8 0.0385(16) 0.048(2) 0.0530(18) -0.0076(15) 0.0067(14) 0.0039(14) N9 0.0415(17) 0.0466(19) 0.0528(18) -0.0044(15) 0.0122(14) 0.0063(14) N10 0.054(2) 0.055(2) 0.062(2) -0.0060(17) 0.0170(16) 0.0058(16) N11 0.0479(18) 0.056(2) 0.055(2) -0.0127(16) 0.0081(15) 0.0045(16) N12 0.231(9) 0.186(8) 0.273(9) -0.131(7) 0.098(8) -0.014(7) C13 0.224(11) 0.220(9) 0.251(11) -0.138(8) 0.097(9) -0.038(8) C12 0.189(9) 0.276(11) 0.274(11) -0.169(10) 0.075(8) -0.002(9) C11 0.154(8) 0.281(11) 0.230(9) -0.145(9) 0.044(7) -0.014(8) C10 0.133(7) 0.258(10) 0.160(7) -0.106(7) 0.029(6) -0.006(7) C9 0.154(7) 0.181(8) 0.185(8) -0.099(7) 0.038(6) -0.006(7) C1 0.066(3) 0.063(3) 0.070(3) 0.009(2) 0.014(2) -0.007(2) C1A 0.231(9) 0.186(8) 0.273(9) -0.131(7) 0.098(8) -0.014(7) C2 0.076(4) 0.097(4) 0.099(4) -0.003(3) 0.036(3) -0.011(3) C3 0.065(3) 0.107(5) 0.126(5) 0.011(4) 0.031(4) -0.020(3) C4 0.058(3) 0.078(4) 0.096(4) 0.010(3) 0.008(3) -0.023(3) C5 0.057(3) 0.049(3) 0.066(3) 0.004(2) 0.002(2) -0.007(2) C6 0.061(3) 0.065(3) 0.080(3) -0.012(3) -0.007(2) -0.015(2) C7 0.109(4) 0.047(3) 0.126(5) -0.006(3) -0.007(4) -0.002(3) C8 0.126(5) 0.151(6) 0.161(6) -0.038(5) 0.026(5) -0.003(5) C14 0.0358(19) 0.051(2) 0.061(2) -0.004(2) 0.0092(18) 0.0025(17) C15 0.059(3) 0.068(3) 0.081(3) -0.012(3) 0.024(2) 0.002(2) C16 0.055(2) 0.055(3) 0.059(2) -0.005(2) 0.017(2) 0.008(2) C17 0.041(2) 0.068(3) 0.059(2) -0.009(2) 0.0088(18) 0.0140(19) C18 0.050(2) 0.076(3) 0.062(3) 0.006(2) 0.011(2) 0.024(2) C19 0.054(2) 0.059(3) 0.059(2) 0.003(2) 0.025(2) 0.016(2) C20 0.053(3) 0.085(4) 0.097(4) -0.026(3) -0.006(3) 0.012(3) C21 0.072(3) 0.066(3) 0.084(3) 0.010(3) 0.032(3) 0.019(2) C22 0.0375(19) 0.059(3) 0.044(2) -0.0069(17) 0.0054(16) 0.0074(18) C23 0.042(2) 0.068(3) 0.054(2) -0.001(2) 0.0118(18) 0.0063(19) C24 0.041(2) 0.055(3) 0.049(2) 0.0030(18) 0.0028(17) 0.0042(18) C25 0.041(2) 0.070(3) 0.066(3) -0.018(2) 0.0134(19) 0.0080(19) C26 0.061(3) 0.059(3) 0.080(3) 0.005(2) 0.015(2) -0.003(2) C27 0.061(3) 0.078(3) 0.054(3) -0.001(2) 0.024(2) 0.015(2) C28 0.063(3) 0.090(4) 0.054(3) -0.011(3) 0.015(2) 0.013(3) C29 0.046(2) 0.076(3) 0.061(3) -0.022(2) 0.008(2) 0.008(2) C30 0.104(4) 0.100(4) 0.075(3) 0.003(3) 0.038(3) 0.003(3) C31 0.071(3) 0.088(4) 0.080(3) -0.030(3) 0.011(3) -0.005(3) B1 0.043(2) 0.052(3) 0.061(3) -0.010(2) 0.010(2) 0.006(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Co1 N1 174.07(19) . 2_655 ? N1 Co1 N2 99.29(15) 2_655 . ? N1 Co1 N2 99.29(15) . 2_655 ? N1 Co1 N2 76.14(16) . . ? N1 Co1 N2 76.14(16) 2_655 2_655 ? N2 Co1 N2 82.0(2) . 2_655 ? N3 Co1 N1 89.75(13) . 2_655 ? N3 Co1 N1 94.35(14) . . ? N3 Co1 N1 94.35(14) 2_655 2_655 ? N3 Co1 N1 89.75(13) 2_655 . ? N3 Co1 N2 168.59(16) . . ? N3 Co1 N2 168.59(16) 2_655 2_655 ? N3 Co1 N2 93.57(15) 2_655 . ? N3 Co1 N2 93.57(15) . 2_655 ? N3 Co1 N3 92.7(2) . 2_655 ? N6 Fe1 N8 86.78(14) . . ? N6 Fe1 N10 90.39(14) . . ? N8 Fe1 N10 90.70(14) . . ? C14 Fe1 N6 96.29(15) . . ? C14 Fe1 N8 94.92(15) . . ? C14 Fe1 N10 171.49(17) . . ? C14 Fe1 C15 83.69(19) . . ? C14 Fe1 C16 83.85(17) . . ? C15 Fe1 N6 91.14(18) . . ? C15 Fe1 N8 177.37(17) . . ? C15 Fe1 N10 90.93(18) . . ? C15 Fe1 C16 90.6(2) . . ? C16 Fe1 N6 178.30(17) . . ? C16 Fe1 N8 91.52(16) . . ? C16 Fe1 N10 89.63(16) . . ? C1 N1 Co1 127.1(3) . . ? C1 N1 C5 117.4(4) . . ? C5 N1 Co1 115.2(3) . . ? C6 N2 Co1 106.7(3) . . ? C6 N2 C8 108.7(5) . . ? C7 N2 Co1 107.8(3) . . ? C7 N2 C6 112.7(5) . . ? C7 N2 C8 109.7(5) . . ? C8 N2 Co1 111.3(4) . . ? C14 N3 Co1 176.7(3) . . ? N7 N6 Fe1 117.3(2) . . ? C17 N6 Fe1 136.7(3) . . ? C17 N6 N7 105.9(3) . . ? N6 N7 B1 119.4(3) . . ? C19 N7 N6 109.8(3) . . ? C19 N7 B1 130.4(4) . . ? N9 N8 Fe1 117.4(2) . . ? C22 N8 Fe1 136.3(3) . . ? C22 N8 N9 106.3(3) . . ? N8 N9 B1 119.0(3) . . ? C24 N9 N8 110.0(3) . . ? C24 N9 B1 130.8(4) . . ? N11 N10 Fe1 117.5(3) . . ? C27 N10 Fe1 135.1(3) . . ? C27 N10 N11 106.9(4) . . ? N10 N11 B1 118.4(3) . . ? C29 N11 N10 110.0(4) . . ? C29 N11 B1 131.6(4) . . ? C13 N12 C9 120.0 . . ? N12 C13 H13 120.0 . . ? C12 C13 N12 120.0 . . ? C12 C13 H13 120.0 . . ? C12 C13 H13A 120.0 . . ? C1A C13 H13A 120.0 . . ? C1A C13 C12 120.0 . . ? C13 C12 H12 120.0 . . ? C11 C12 C13 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C11 H11 120.0 . . ? C12 C11 C10 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C10 H10 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? N12 C9 C8 124.8(6) . . ? C10 C9 N12 120.0 . . ? C10 C9 C1A 120.0 . . ? C10 C9 C8 115.1(6) . . ? C1A C9 C8 124.8(6) . . ? N1 C1 H1 118.1 . . ? N1 C1 C2 123.9(5) . . ? C2 C1 H1 118.1 . . ? C13 C1A C9 120.0 . . ? C13 C1A H1A 120.0 . . ? C9 C1A H1A 120.0 . . ? C1 C2 H2 120.8 . . ? C1 C2 C3 118.4(6) . . ? C3 C2 H2 120.8 . . ? C2 C3 H3 120.7 . . ? C4 C3 C2 118.6(6) . . ? C4 C3 H3 120.7 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 119.9(5) . . ? C5 C4 H4 120.0 . . ? N1 C5 C4 121.9(5) . . ? N1 C5 C6 115.0(4) . . ? C4 C5 C6 123.0(4) . . ? N2 C6 H6A 109.7 . . ? N2 C6 H6B 109.7 . . ? C5 C6 N2 110.0(4) . . ? C5 C6 H6A 109.7 . . ? C5 C6 H6B 109.7 . . ? H6A C6 H6B 108.2 . . ? N2 C7 C7 109.3(5) . 2_655 ? N2 C7 H7A 109.8 . . ? N2 C7 H7B 109.8 . . ? C7 C7 H7A 109.8 2_655 . ? C7 C7 H7B 109.8 2_655 . ? H7A C7 H7B 108.3 . . ? N2 C8 C9 113.3(6) . . ? N2 C8 H8A 108.9 . . ? N2 C8 H8B 108.9 . . ? C9 C8 H8A 108.9 . . ? C9 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? N3 C14 Fe1 172.9(4) . . ? N4 C15 Fe1 176.8(5) . . ? N5 C16 Fe1 178.6(4) . . ? N6 C17 C20 123.3(4) . . ? C18 C17 N6 109.0(4) . . ? C18 C17 C20 127.7(4) . . ? C17 C18 H18 126.1 . . ? C19 C18 C17 107.7(4) . . ? C19 C18 H18 126.1 . . ? N7 C19 C18 107.6(4) . . ? N7 C19 C21 122.9(4) . . ? C18 C19 C21 129.4(4) . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N8 C22 C23 109.6(3) . . ? N8 C22 C25 123.1(4) . . ? C23 C22 C25 127.4(4) . . ? C22 C23 H23 126.8 . . ? C24 C23 C22 106.3(4) . . ? C24 C23 H23 126.8 . . ? N9 C24 C23 107.7(4) . . ? N9 C24 C26 122.5(4) . . ? C23 C24 C26 129.7(4) . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N10 C27 C28 108.1(4) . . ? N10 C27 C30 124.4(4) . . ? C28 C27 C30 127.5(4) . . ? C27 C28 H28 126.4 . . ? C29 C28 C27 107.3(4) . . ? C29 C28 H28 126.4 . . ? N11 C29 C28 107.7(4) . . ? N11 C29 C31 122.7(5) . . ? C28 C29 C31 129.6(4) . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N7 B1 H1B 111.4(17) . . ? N9 B1 N7 107.3(3) . . ? N9 B1 H1B 106.8(18) . . ? N11 B1 N7 109.6(4) . . ? N11 B1 N9 107.5(3) . . ? N11 B1 H1B 113.9(17) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 2.116(4) . ? Co1 N1 2.116(4) 2_655 ? Co1 N2 2.141(4) 2_655 ? Co1 N2 2.141(4) . ? Co1 N3 2.034(4) 2_655 ? Co1 N3 2.034(4) . ? Fe1 N6 1.974(3) . ? Fe1 N8 2.015(3) . ? Fe1 N10 2.028(3) . ? Fe1 C14 1.904(4) . ? Fe1 C15 1.927(5) . ? Fe1 C16 1.933(5) . ? N1 C1 1.313(6) . ? N1 C5 1.347(5) . ? N2 C6 1.476(6) . ? N2 C7 1.468(7) . ? N2 C8 1.4985(10) . ? N3 C14 1.147(5) . ? N4 C15 1.149(6) . ? N5 C16 1.133(6) . ? N6 N7 1.374(5) . ? N6 C17 1.365(5) . ? N7 C19 1.345(5) . ? N7 B1 1.548(5) . ? N8 N9 1.366(4) . ? N8 C22 1.349(5) . ? N9 C24 1.339(5) . ? N9 B1 1.527(6) . ? N10 N11 1.373(5) . ? N10 C27 1.335(5) . ? N11 C29 1.332(5) . ? N11 B1 1.518(6) . ? N12 C13 1.3900 . ? N12 C9 1.3900 . ? C13 H13 0.9300 . ? C13 H13A 0.9300 . ? C13 C12 1.3900 . ? C13 C1A 1.3900 . ? C12 H12 0.9300 . ? C12 C11 1.3900 . ? C11 H11 0.9300 . ? C11 C10 1.3900 . ? C10 H10 0.9300 . ? C10 C9 1.3900 . ? C9 C1A 1.3900 . ? C9 C8 1.535(9) . ? C1 H1 0.9300 . ? C1 C2 1.370(7) . ? C1A H1A 0.9300 . ? C2 H2 0.9300 . ? C2 C3 1.383(8) . ? C3 H3 0.9300 . ? C3 C4 1.346(8) . ? C4 H4 0.9300 . ? C4 C5 1.378(7) . ? C5 C6 1.470(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C7 1.523(11) 2_655 ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C17 C18 1.364(6) . ? C17 C20 1.504(6) . ? C18 H18 0.9300 . ? C18 C19 1.364(6) . ? C19 C21 1.489(6) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.378(6) . ? C22 C25 1.492(6) . ? C23 H23 0.9300 . ? C23 C24 1.376(6) . ? C24 C26 1.490(6) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.398(7) . ? C27 C30 1.493(7) . ? C28 H28 0.9300 . ? C28 C29 1.355(7) . ? C29 C31 1.485(7) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? B1 H1B 1.12(3) . ? 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 C1 C2 173.1(4) . . . . ? Co1 N1 C5 C4 -174.1(4) . . . . ? Co1 N1 C5 C6 2.6(5) . . . . ? Co1 N2 C6 C5 -43.2(5) . . . . ? Co1 N2 C7 C7 -40.5(8) . . . 2_655 ? Co1 N2 C8 C9 -169.0(5) . . . . ? Fe1 N6 N7 C19 178.1(3) . . . . ? Fe1 N6 N7 B1 5.4(5) . . . . ? Fe1 N6 C17 C18 -177.9(3) . . . . ? Fe1 N6 C17 C20 2.8(7) . . . . ? Fe1 N8 N9 C24 179.6(2) . . . . ? Fe1 N8 N9 B1 -4.6(4) . . . . ? Fe1 N8 C22 C23 -179.4(3) . . . . ? Fe1 N8 C22 C25 1.7(6) . . . . ? Fe1 N10 N11 C29 -171.1(3) . . . . ? Fe1 N10 N11 B1 6.2(4) . . . . ? Fe1 N10 C27 C28 170.2(3) . . . . ? Fe1 N10 C27 C30 -10.7(7) . . . . ? N1 C1 C2 C3 -0.9(9) . . . . ? N1 C5 C6 N2 27.8(6) . . . . ? N6 N7 C19 C18 0.1(5) . . . . ? N6 N7 C19 C21 178.1(4) . . . . ? N6 N7 B1 N9 55.2(5) . . . . ? N6 N7 B1 N11 -61.2(5) . . . . ? N6 C17 C18 C19 1.5(5) . . . . ? N7 N6 C17 C18 -1.4(5) . . . . ? N7 N6 C17 C20 179.3(4) . . . . ? N8 N9 C24 C23 0.3(4) . . . . ? N8 N9 C24 C26 -177.6(3) . . . . ? N8 N9 B1 N7 -54.9(5) . . . . ? N8 N9 B1 N11 63.0(4) . . . . ? N8 C22 C23 C24 -1.3(4) . . . . ? N9 N8 C22 C23 1.5(4) . . . . ? N9 N8 C22 C25 -177.4(3) . . . . ? N10 N11 C29 C28 -2.0(5) . . . . ? N10 N11 C29 C31 178.1(4) . . . . ? N10 N11 B1 N7 52.8(4) . . . . ? N10 N11 B1 N9 -63.5(4) . . . . ? N10 C27 C28 C29 0.1(5) . . . . ? N11 N10 C27 C28 -1.3(4) . . . . ? N11 N10 C27 C30 177.8(4) . . . . ? N12 C13 C12 C11 0.0 . . . . ? N12 C9 C8 N2 -74.7(8) . . . . ? C13 N12 C9 C10 0.0 . . . . ? C13 N12 C9 C8 -176.1(7) . . . . ? C13 C12 C11 C10 0.0 . . . . ? C12 C13 C1A C9 0.0 . . . . ? C12 C11 C10 C9 0.0 . . . . ? C11 C10 C9 N12 0.0 . . . . ? C11 C10 C9 C1A 0.0 . . . . ? C11 C10 C9 C8 176.5(6) . . . . ? C10 C9 C1A C13 0.0 . . . . ? C10 C9 C8 N2 109.0(7) . . . . ? C9 N12 C13 C12 0.0 . . . . ? C1 N1 C5 C4 -0.3(6) . . . . ? C1 N1 C5 C6 176.5(4) . . . . ? C1 C2 C3 C4 1.9(9) . . . . ? C1A C13 C12 C11 0.0 . . . . ? C1A C9 C8 N2 -74.7(8) . . . . ? C2 C3 C4 C5 -2.1(9) . . . . ? C3 C4 C5 N1 1.4(8) . . . . ? C3 C4 C5 C6 -175.2(5) . . . . ? C4 C5 C6 N2 -155.5(5) . . . . ? C5 N1 C1 C2 0.1(7) . . . . ? C6 N2 C7 C7 -158.0(7) . . . 2_655 ? C6 N2 C8 C9 -51.7(8) . . . . ? C7 N2 C6 C5 74.9(5) . . . . ? C7 N2 C8 C9 71.9(7) . . . . ? C8 N2 C6 C5 -163.3(5) . . . . ? C8 N2 C7 C7 80.8(8) . . . 2_655 ? C8 C9 C1A C13 -176.1(7) . . . . ? C17 N6 N7 C19 0.8(4) . . . . ? C17 N6 N7 B1 -171.9(4) . . . . ? C17 C18 C19 N7 -1.0(5) . . . . ? C17 C18 C19 C21 -178.8(4) . . . . ? C19 N7 B1 N9 -115.7(4) . . . . ? C19 N7 B1 N11 127.9(4) . . . . ? C20 C17 C18 C19 -179.2(5) . . . . ? C22 N8 N9 C24 -1.1(4) . . . . ? C22 N8 N9 B1 174.8(3) . . . . ? C22 C23 C24 N9 0.6(4) . . . . ? C22 C23 C24 C26 178.2(4) . . . . ? C24 N9 B1 N7 120.0(4) . . . . ? C24 N9 B1 N11 -122.2(4) . . . . ? C25 C22 C23 C24 177.5(4) . . . . ? C27 N10 N11 C29 2.1(4) . . . . ? C27 N10 N11 B1 179.4(3) . . . . ? C27 C28 C29 N11 1.2(5) . . . . ? C27 C28 C29 C31 -179.0(5) . . . . ? C29 N11 B1 N7 -130.6(4) . . . . ? C29 N11 B1 N9 113.2(5) . . . . ? C30 C27 C28 C29 -179.0(5) . . . . ? B1 N7 C19 C18 171.7(4) . . . . ? B1 N7 C19 C21 -10.3(7) . . . . ? B1 N9 C24 C23 -174.9(4) . . . . ? B1 N9 C24 C26 7.2(6) . . . . ? B1 N11 C29 C28 -178.9(4) . . . . ? B1 N11 C29 C31 1.3(7) . . . . ? 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 -0.486 0.250 -0.236 945.1 123.7 '4 CH3OH,2HO' 2 -0.473 0.750 0.277 945.1 123.7 '4 CH3OH,2HO'