#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:27:55 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306469 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064369.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_7064369 loop_ _publ_author_name 'Pramanik, Abhishek' 'Majumder, Samit' 'Hazra, Susanta' 'Mohanta, Sasankasekhar' _publ_section_title ; Transmetalated synthesis of homodinuclear MnII and CoII complexes containing Robson type macrocyclic ligands: crystal structure, magnetic investigation and DFT calculations ; _journal_issue 20 _journal_name_full 'New Journal of Chemistry' _journal_page_first 8802 _journal_page_last 8813 _journal_paper_doi 10.1039/D5NJ04703J _journal_volume 50 _journal_year 2026 _chemical_formula_sum 'C31 H44 Cl Co2 N5 O7' _chemical_formula_weight 752.02 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2023-09-04 deposited with the CCDC. 2026-04-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.357(10) _cell_length_b 11.122(5) _cell_length_c 16.532(7) _cell_measurement_reflns_used 9023 _cell_measurement_temperature 160(2) _cell_measurement_theta_max 28.74 _cell_measurement_theta_min 2.47 _cell_volume 3375(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 160(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _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 0.0882 _diffrn_reflns_av_unetI/netI 0.0646 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 44280 _diffrn_reflns_point_group_measured_fraction_full 0.908 _diffrn_reflns_point_group_measured_fraction_max 0.841 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.616 _diffrn_reflns_theta_min 2.207 _exptl_absorpt_coefficient_mu 1.115 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Red _exptl_crystal_density_diffrn 1.480 _exptl_crystal_description Block _exptl_crystal_F_000 1568 _exptl_crystal_size_max 0.456 _exptl_crystal_size_mid 0.382 _exptl_crystal_size_min 0.277 _exptl_transmission_factor_max 0.745 _exptl_transmission_factor_min 0.534 _refine_diff_density_max 0.457 _refine_diff_density_min -0.759 _refine_diff_density_rms 0.093 _refine_ls_abs_structure_details ; Flack x determined using 2190 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.149(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 426 _refine_ls_number_reflns 7996 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0505 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+2.6408P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1281 _refine_ls_wR_factor_ref 0.1570 _reflns_Friedel_coverage 0.633 _reflns_Friedel_fraction_full 0.811 _reflns_Friedel_fraction_max 0.674 _reflns_number_gt 6409 _reflns_number_total 7996 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04703j2.cif _cod_data_source_block mo_PG170823_0m_a _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas Adding full bibliography for 7064369--7064370.cif. ; _cod_database_code 7064369 _shelx_shelxl_version_number 2016/6 _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_min 0.534 _shelx_estimated_absorpt_t_max 0.745 _shelx_res_file ; TITL mo_PG170823_0m_a.res in Pna2(1) mo_PG170823_0m_a.res created by SHELXL-2016/6 at 17:10:00 on 18-Aug-2023 CELL 0.71073 18.3566 11.1217 16.532 90 90 90 ZERR 4 0.0097 0.0048 0.0072 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C Co Cl O N H UNIT 124 8 4 28 20 176 L.S. 50 ACTA BOND $H FMAP 2 PLAN 5 MORE -1 CONF DANG 2.830369 0.02 Co2 H4 DANG 1.890827 0.02 C31 H4 DFIX 0.87 0.01 O4 H4 TEMP -113.3 WGHT 0.072700 2.640800 FVAR 0.49948 CO2 2 0.564872 0.563541 0.447132 11.00000 0.03805 0.03227 = 0.02806 -0.00263 -0.00279 0.00323 CO1 2 0.609715 0.332879 0.543609 11.00000 0.03707 0.03782 = 0.03133 0.00014 -0.00178 0.00349 CL1 3 0.497872 0.272867 0.590733 11.00000 0.04483 0.07337 = 0.04379 0.01026 0.00066 -0.00314 O1 4 0.587533 0.386663 0.427474 11.00000 0.04324 0.02859 = 0.02652 0.00009 0.00003 0.00189 N2 5 0.669989 0.328832 0.649526 11.00000 0.04148 0.03999 = 0.03219 -0.00127 -0.00436 0.00518 O2 4 0.606457 0.515741 0.555684 11.00000 0.04625 0.03419 = 0.03072 -0.00446 -0.00902 0.00534 O4 4 0.678682 0.605016 0.412767 11.00000 0.03400 0.03768 = 0.06689 -0.00039 0.00212 -0.00101 H4 6 0.697567 0.677596 0.415749 11.00000 -1.50000 O3 4 0.459560 0.521908 0.501190 11.00000 0.03826 0.04733 = 0.04927 0.00617 0.00177 0.00843 AFIX 7 H3A 6 0.425410 0.532250 0.465359 11.00000 -1.50000 H3B 6 0.457732 0.445616 0.512732 11.00000 -1.50000 AFIX 0 N3 5 0.551078 0.740210 0.478290 11.00000 0.04654 0.03006 = 0.03550 -0.00260 -0.00454 0.00650 O6 4 0.820882 0.953385 0.432561 11.00000 0.05883 0.04963 = 0.08204 -0.00764 -0.01161 -0.00812 N4 5 0.523684 0.579965 0.333845 11.00000 0.03603 0.03607 = 0.03031 -0.00056 -0.00370 0.00188 N1 5 0.654367 0.180074 0.496353 11.00000 0.04652 0.03535 = 0.03779 0.00339 -0.00568 0.00397 C10 1 0.534235 0.502084 0.277864 11.00000 0.04169 0.03808 = 0.02895 -0.00047 -0.00406 -0.00358 AFIX 43 H10 6 0.514184 0.520772 0.226401 11.00000 -1.20000 AFIX 0 N5 5 0.792372 0.852538 0.428982 11.00000 0.05050 0.04341 = 0.04897 0.00212 -0.00739 -0.00341 C1 1 0.598158 0.334636 0.356857 11.00000 0.03460 0.02458 = 0.02921 -0.00216 0.00250 -0.00590 C3 1 0.584592 0.329942 0.210505 11.00000 0.05631 0.03820 = 0.03278 0.00163 -0.00085 -0.00579 AFIX 43 H3 6 0.566366 0.365727 0.162411 11.00000 -1.20000 AFIX 0 C2 1 0.573292 0.388355 0.283720 11.00000 0.04203 0.03151 = 0.03064 -0.00336 -0.00077 -0.00597 C6 1 0.632767 0.221124 0.352230 11.00000 0.04016 0.03388 = 0.03207 -0.00581 0.00264 -0.00437 C9 1 0.658100 0.153748 0.421314 11.00000 0.04020 0.03710 = 0.04304 -0.00427 -0.00058 0.00127 AFIX 43 H9 6 0.680804 0.079123 0.409219 11.00000 -1.20000 AFIX 0 C16 1 0.676338 0.417020 0.698069 11.00000 0.04173 0.04952 = 0.03195 0.00071 -0.00549 0.00235 AFIX 43 H16 6 0.701595 0.400077 0.746913 11.00000 -1.20000 AFIX 0 C20 1 0.610767 0.779705 0.686774 11.00000 0.04764 0.04341 = 0.03855 -0.00451 -0.00205 -0.00100 AFIX 43 H20 6 0.596712 0.861899 0.685742 11.00000 -1.20000 AFIX 0 C19 1 0.640163 0.733492 0.757956 11.00000 0.04429 0.04822 = 0.03598 -0.01074 -0.00709 -0.00485 C18 1 0.659653 0.613700 0.757379 11.00000 0.04183 0.05310 = 0.03618 -0.00375 -0.00759 -0.00061 AFIX 43 H18 6 0.680136 0.579760 0.804955 11.00000 -1.20000 AFIX 0 C25 1 0.568834 0.777138 0.548546 11.00000 0.04434 0.03384 = 0.04069 -0.00676 -0.00566 0.00194 AFIX 43 H25 6 0.559972 0.860033 0.558317 11.00000 -1.20000 AFIX 0 C30 1 0.480041 0.686094 0.312373 11.00000 0.04161 0.04038 = 0.03617 0.00152 -0.00816 0.00213 AFIX 23 H30A 6 0.432106 0.680400 0.339549 11.00000 -1.20000 H30B 6 0.471340 0.685784 0.253274 11.00000 -1.20000 AFIX 0 C17 1 0.650432 0.540368 0.689535 11.00000 0.03858 0.05084 = 0.02899 -0.00091 -0.00349 0.00223 C28 1 0.469427 0.905242 0.296717 11.00000 0.07144 0.04057 = 0.05110 0.00646 -0.01125 0.01266 AFIX 137 H28A 6 0.470178 0.895573 0.237802 11.00000 -1.50000 H28B 6 0.489128 0.984325 0.311034 11.00000 -1.50000 H28C 6 0.419186 0.898781 0.316289 11.00000 -1.50000 AFIX 0 C4 1 0.621933 0.219992 0.204844 11.00000 0.07374 0.03802 = 0.03594 -0.00662 0.00285 -0.00127 O7 4 0.829416 0.763806 0.430356 11.00000 0.06250 0.05853 = 0.20286 0.01502 0.02287 0.00183 C15 1 0.700805 0.213292 0.678973 11.00000 0.05206 0.04388 = 0.04162 0.00333 -0.01160 0.00852 AFIX 23 H15A 6 0.661091 0.165664 0.703771 11.00000 -1.20000 H15B 6 0.736853 0.230923 0.721906 11.00000 -1.20000 AFIX 0 C21 1 0.600922 0.711021 0.616727 11.00000 0.04310 0.03743 = 0.03635 -0.00549 -0.00373 -0.00164 C29 1 0.592302 0.812807 0.299640 11.00000 0.06108 0.04750 = 0.05072 0.01049 -0.00252 -0.00618 AFIX 137 H29A 6 0.622465 0.748123 0.321971 11.00000 -1.50000 H29B 6 0.614297 0.890717 0.312694 11.00000 -1.50000 H29C 6 0.589096 0.803845 0.240776 11.00000 -1.50000 AFIX 0 C5 1 0.644222 0.168754 0.276008 11.00000 0.06325 0.03531 = 0.03944 -0.00444 0.00375 -0.00004 AFIX 43 H5 6 0.668783 0.093649 0.273661 11.00000 -1.20000 AFIX 0 C26 1 0.513788 0.828350 0.426718 11.00000 0.05989 0.03653 = 0.04570 -0.00370 -0.01279 0.01063 AFIX 23 H26A 6 0.535264 0.908428 0.437457 11.00000 -1.20000 H26B 6 0.462044 0.831773 0.443441 11.00000 -1.20000 AFIX 0 C13 1 0.771057 0.028370 0.656796 11.00000 0.08070 0.05332 = 0.06021 0.00424 -0.01568 0.01489 AFIX 137 H13A 6 0.808187 0.055752 0.695201 11.00000 -1.50000 H13B 6 0.793557 -0.024683 0.616596 11.00000 -1.50000 H13C 6 0.732951 -0.015622 0.685914 11.00000 -1.50000 AFIX 0 C22 1 0.618248 0.585923 0.617661 11.00000 0.03463 0.04446 = 0.03086 -0.00464 -0.00127 -0.00032 C27 1 0.516299 0.806186 0.336094 11.00000 0.04723 0.03210 = 0.03654 0.00128 -0.00514 0.00314 C11 1 0.680793 0.088871 0.553850 11.00000 0.05461 0.03199 = 0.05380 0.00629 -0.01365 0.00272 AFIX 23 H11A 6 0.702595 0.021540 0.523055 11.00000 -1.20000 H11B 6 0.638737 0.056613 0.584419 11.00000 -1.20000 AFIX 0 C23 1 0.646451 0.808087 0.833253 11.00000 0.06320 0.05576 = 0.03777 -0.01488 -0.01479 0.00340 AFIX 23 H23A 6 0.649578 0.894006 0.817986 11.00000 -1.20000 H23B 6 0.692031 0.786548 0.861795 11.00000 -1.20000 AFIX 0 C24 1 0.582568 0.790639 0.890208 11.00000 0.08752 0.06215 = 0.04043 -0.00317 0.00124 -0.00325 AFIX 137 H24A 6 0.537525 0.815688 0.863214 11.00000 -1.50000 H24B 6 0.589912 0.839328 0.938938 11.00000 -1.50000 H24C 6 0.578979 0.705625 0.905280 11.00000 -1.50000 AFIX 0 C12 1 0.737545 0.136833 0.614256 11.00000 0.04210 0.03918 = 0.04940 0.00496 -0.00522 0.00682 O5 4 0.727703 0.840130 0.423833 11.00000 0.04891 0.05901 = 0.30925 -0.05467 -0.05415 0.00117 C14 1 0.797174 0.207760 0.569822 11.00000 0.03755 0.06355 = 0.07587 0.00440 0.00261 0.00050 AFIX 137 H14A 6 0.776277 0.281579 0.547252 11.00000 -1.50000 H14B 6 0.817161 0.158488 0.525973 11.00000 -1.50000 H14C 6 0.836124 0.228459 0.607896 11.00000 -1.50000 AFIX 0 C31 1 0.736791 0.523531 0.422380 11.00000 0.04533 0.04677 = 0.18584 -0.00585 0.01771 0.00982 AFIX 137 H31A 6 0.731313 0.457189 0.383844 11.00000 -1.50000 H31B 6 0.736479 0.491677 0.477649 11.00000 -1.50000 H31C 6 0.783006 0.565040 0.412336 11.00000 -1.50000 AFIX 0 C7 1 0.638670 0.164010 0.122849 11.00000 0.12112 0.05888 = 0.04477 -0.01253 0.01465 0.01834 AFIX 23 H7A 6 0.614908 0.213125 0.080444 11.00000 -1.20000 H7B 6 0.691904 0.168272 0.113681 11.00000 -1.20000 AFIX 0 C8 1 0.615692 0.040366 0.112961 11.00000 0.18556 0.07545 = 0.05634 -0.02254 0.00963 -0.00374 AFIX 137 H8A 6 0.624822 0.014682 0.057169 11.00000 -1.50000 H8B 6 0.563537 0.033756 0.124810 11.00000 -1.50000 H8C 6 0.643164 -0.011044 0.150209 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_PG170823_0m_a.res in Pna2(1) REM R1 = 0.0505 for 6409 Fo > 4sig(Fo) and 0.0755 for all 7996 data REM 426 parameters refined using 4 restraints END WGHT 0.0716 2.5995 REM Highest difference peak 0.457, deepest hole -0.759, 1-sigma level 0.093 Q1 1 0.6042 0.3363 0.6202 11.00000 0.05 0.46 Q2 1 0.5675 0.5733 0.3758 11.00000 0.05 0.41 Q3 1 0.6099 0.3195 0.4688 11.00000 0.05 0.41 Q4 1 0.7936 0.7814 0.3694 11.00000 0.05 0.39 Q5 1 0.4371 0.1408 0.5848 11.00000 0.05 0.38 ; _shelx_res_checksum 28442 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' 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 Co2 Co 0.56487(4) 0.56354(6) 0.44713(5) 0.03279(17) Uani 1 1 d D . . . . Co1 Co 0.60972(4) 0.33288(7) 0.54361(5) 0.03541(19) Uani 1 1 d . . . . . Cl1 Cl 0.49787(9) 0.27287(19) 0.59073(12) 0.0540(4) Uani 1 1 d . . . . . O1 O 0.5875(2) 0.3867(3) 0.4275(2) 0.0328(8) Uani 1 1 d . . . . . N2 N 0.6700(3) 0.3288(4) 0.6495(3) 0.0379(11) Uani 1 1 d . . . . . O2 O 0.6065(2) 0.5157(4) 0.5557(3) 0.0371(9) Uani 1 1 d . . . . . O4 O 0.6787(2) 0.6050(4) 0.4128(3) 0.0462(11) Uani 1 1 d D . . . . H4 H 0.6976(14) 0.6776(15) 0.416(5) 0.069 Uiso 1 1 d D U . . . O3 O 0.4596(2) 0.5219(4) 0.5012(3) 0.0450(10) Uani 1 1 d . . . . . H3A H 0.425410 0.532250 0.465359 0.067 Uiso 1 1 d R U . . . H3B H 0.457732 0.445616 0.512732 0.067 Uiso 1 1 d R U . . . N3 N 0.5511(3) 0.7402(4) 0.4783(3) 0.0374(11) Uani 1 1 d . . . . . O6 O 0.8209(3) 0.9534(5) 0.4326(4) 0.0635(16) Uani 1 1 d . . . . . N4 N 0.5237(3) 0.5800(4) 0.3338(3) 0.0341(10) Uani 1 1 d . . . . . N1 N 0.6544(3) 0.1801(5) 0.4964(3) 0.0399(11) Uani 1 1 d . . . . . C10 C 0.5342(3) 0.5021(5) 0.2779(4) 0.0362(12) Uani 1 1 d . . . . . H10 H 0.514184 0.520772 0.226401 0.043 Uiso 1 1 calc R U . . . N5 N 0.7924(3) 0.8525(5) 0.4290(4) 0.0476(13) Uani 1 1 d . . . . . C1 C 0.5982(3) 0.3346(5) 0.3569(3) 0.0295(11) Uani 1 1 d . . . . . C3 C 0.5846(4) 0.3299(6) 0.2105(4) 0.0424(14) Uani 1 1 d . . . . . H3 H 0.566366 0.365727 0.162411 0.051 Uiso 1 1 calc R U . . . C2 C 0.5733(3) 0.3884(5) 0.2837(4) 0.0347(11) Uani 1 1 d . . . . . C6 C 0.6328(3) 0.2211(5) 0.3522(4) 0.0354(11) Uani 1 1 d . . . . . C9 C 0.6581(3) 0.1537(6) 0.4213(4) 0.0401(13) Uani 1 1 d . . . . . H9 H 0.680804 0.079123 0.409219 0.048 Uiso 1 1 calc R U . . . C16 C 0.6763(4) 0.4170(6) 0.6981(4) 0.0411(13) Uani 1 1 d . . . . . H16 H 0.701595 0.400077 0.746913 0.049 Uiso 1 1 calc R U . . . C20 C 0.6108(4) 0.7797(6) 0.6868(4) 0.0432(14) Uani 1 1 d . . . . . H20 H 0.596712 0.861899 0.685742 0.052 Uiso 1 1 calc R U . . . C19 C 0.6402(3) 0.7335(6) 0.7580(4) 0.0428(14) Uani 1 1 d . . . . . C18 C 0.6597(3) 0.6137(6) 0.7574(4) 0.0437(14) Uani 1 1 d . . . . . H18 H 0.680136 0.579760 0.804955 0.052 Uiso 1 1 calc R U . . . C25 C 0.5688(3) 0.7771(5) 0.5485(4) 0.0396(12) Uani 1 1 d . . . . . H25 H 0.559972 0.860033 0.558317 0.048 Uiso 1 1 calc R U . . . C30 C 0.4800(3) 0.6861(5) 0.3124(4) 0.0394(13) Uani 1 1 d . . . . . H30A H 0.432106 0.680400 0.339549 0.047 Uiso 1 1 calc R U . . . H30B H 0.471340 0.685784 0.253274 0.047 Uiso 1 1 calc R U . . . C17 C 0.6504(3) 0.5404(6) 0.6895(4) 0.0395(13) Uani 1 1 d . . . . . C28 C 0.4694(5) 0.9052(6) 0.2967(5) 0.0544(18) Uani 1 1 d . . . . . H28A H 0.470178 0.895573 0.237802 0.082 Uiso 1 1 calc R U . . . H28B H 0.489128 0.984325 0.311034 0.082 Uiso 1 1 calc R U . . . H28C H 0.419186 0.898781 0.316289 0.082 Uiso 1 1 calc R U . . . C4 C 0.6219(4) 0.2200(6) 0.2048(4) 0.0492(16) Uani 1 1 d . . . . . O7 O 0.8294(4) 0.7638(6) 0.4304(7) 0.108(3) Uani 1 1 d . . . . . C15 C 0.7008(4) 0.2133(6) 0.6790(4) 0.0459(15) Uani 1 1 d . . . . . H15A H 0.661091 0.165664 0.703771 0.055 Uiso 1 1 calc R U . . . H15B H 0.736853 0.230923 0.721906 0.055 Uiso 1 1 calc R U . . . C21 C 0.6009(3) 0.7110(6) 0.6167(4) 0.0390(13) Uani 1 1 d . . . . . C29 C 0.5923(5) 0.8128(6) 0.2996(5) 0.0531(17) Uani 1 1 d . . . . . H29A H 0.622465 0.748123 0.321971 0.080 Uiso 1 1 calc R U . . . H29B H 0.614297 0.890717 0.312694 0.080 Uiso 1 1 calc R U . . . H29C H 0.589096 0.803845 0.240776 0.080 Uiso 1 1 calc R U . . . C5 C 0.6442(4) 0.1688(6) 0.2760(4) 0.0460(15) Uani 1 1 d . . . . . H5 H 0.668783 0.093649 0.273661 0.055 Uiso 1 1 calc R U . . . C26 C 0.5138(4) 0.8284(6) 0.4267(4) 0.0474(16) Uani 1 1 d . . . . . H26A H 0.535264 0.908428 0.437457 0.057 Uiso 1 1 calc R U . . . H26B H 0.462044 0.831773 0.443441 0.057 Uiso 1 1 calc R U . . . C13 C 0.7711(5) 0.0284(8) 0.6568(6) 0.065(2) Uani 1 1 d . . . . . H13A H 0.808187 0.055752 0.695201 0.097 Uiso 1 1 calc R U . . . H13B H 0.793557 -0.024683 0.616596 0.097 Uiso 1 1 calc R U . . . H13C H 0.732951 -0.015622 0.685914 0.097 Uiso 1 1 calc R U . . . C22 C 0.6182(3) 0.5859(6) 0.6177(4) 0.0366(12) Uani 1 1 d . . . . . C27 C 0.5163(4) 0.8062(5) 0.3361(4) 0.0386(12) Uani 1 1 d . . . . . C11 C 0.6808(4) 0.0889(5) 0.5538(5) 0.0468(15) Uani 1 1 d . . . . . H11A H 0.702595 0.021540 0.523055 0.056 Uiso 1 1 calc R U . . . H11B H 0.638737 0.056613 0.584419 0.056 Uiso 1 1 calc R U . . . C23 C 0.6465(4) 0.8081(7) 0.8333(4) 0.0522(17) Uani 1 1 d . . . . . H23A H 0.649578 0.894006 0.817986 0.063 Uiso 1 1 calc R U . . . H23B H 0.692031 0.786548 0.861795 0.063 Uiso 1 1 calc R U . . . C24 C 0.5826(6) 0.7906(8) 0.8902(5) 0.063(2) Uani 1 1 d . . . . . H24A H 0.537525 0.815688 0.863214 0.095 Uiso 1 1 calc R U . . . H24B H 0.589912 0.839328 0.938938 0.095 Uiso 1 1 calc R U . . . H24C H 0.578979 0.705625 0.905280 0.095 Uiso 1 1 calc R U . . . C12 C 0.7375(3) 0.1368(6) 0.6143(4) 0.0436(14) Uani 1 1 d . . . . . O5 O 0.7277(4) 0.8401(6) 0.4238(9) 0.139(5) Uani 1 1 d . . . . . C14 C 0.7972(4) 0.2078(8) 0.5698(6) 0.059(2) Uani 1 1 d . . . . . H14A H 0.776277 0.281579 0.547252 0.088 Uiso 1 1 calc R U . . . H14B H 0.817161 0.158488 0.525973 0.088 Uiso 1 1 calc R U . . . H14C H 0.836124 0.228459 0.607896 0.088 Uiso 1 1 calc R U . . . C31 C 0.7368(4) 0.5235(7) 0.4224(9) 0.093(4) Uani 1 1 d D . . . . H31A H 0.731313 0.457189 0.383844 0.139 Uiso 1 1 calc R U . . . H31B H 0.736479 0.491677 0.477649 0.139 Uiso 1 1 calc R U . . . H31C H 0.783006 0.565040 0.412336 0.139 Uiso 1 1 calc R U . . . C7 C 0.6387(7) 0.1640(7) 0.1228(6) 0.075(3) Uani 1 1 d . . . . . H7A H 0.614908 0.213125 0.080444 0.090 Uiso 1 1 calc R U . . . H7B H 0.691904 0.168272 0.113681 0.090 Uiso 1 1 calc R U . . . C8 C 0.6157(9) 0.0404(10) 0.1130(7) 0.106(5) Uani 1 1 d . . . . . H8A H 0.624822 0.014682 0.057169 0.159 Uiso 1 1 calc R U . . . H8B H 0.563537 0.033756 0.124810 0.159 Uiso 1 1 calc R U . . . H8C H 0.643164 -0.011044 0.150209 0.159 Uiso 1 1 calc R 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 Co2 0.0381(4) 0.0323(3) 0.0281(3) -0.0026(3) -0.0028(3) 0.0032(3) Co1 0.0371(4) 0.0378(4) 0.0313(4) 0.0001(4) -0.0018(3) 0.0035(3) Cl1 0.0448(8) 0.0734(12) 0.0438(9) 0.0103(8) 0.0007(7) -0.0031(8) O1 0.043(2) 0.0286(18) 0.0265(19) 0.0001(14) 0.0000(16) 0.0019(15) N2 0.041(3) 0.040(3) 0.032(3) -0.001(2) -0.004(2) 0.005(2) O2 0.046(2) 0.0342(19) 0.031(2) -0.0045(17) -0.0090(17) 0.0053(16) O4 0.034(2) 0.038(2) 0.067(3) 0.000(2) 0.002(2) -0.0010(17) O3 0.038(2) 0.047(2) 0.049(3) 0.006(2) 0.002(2) 0.0084(18) N3 0.047(3) 0.030(2) 0.036(2) -0.003(2) -0.005(2) 0.0065(19) O6 0.059(3) 0.050(3) 0.082(5) -0.008(3) -0.012(3) -0.008(2) N4 0.036(2) 0.036(2) 0.030(2) -0.0006(19) -0.0037(19) 0.0019(18) N1 0.047(3) 0.035(2) 0.038(3) 0.003(2) -0.006(2) 0.004(2) C10 0.042(3) 0.038(3) 0.029(3) 0.000(2) -0.004(2) -0.004(2) N5 0.050(3) 0.043(3) 0.049(3) 0.002(2) -0.007(3) -0.003(2) C1 0.035(3) 0.025(2) 0.029(3) -0.0022(19) 0.002(2) -0.0059(19) C3 0.056(4) 0.038(3) 0.033(3) 0.002(2) -0.001(3) -0.006(3) C2 0.042(3) 0.032(3) 0.031(3) -0.003(2) -0.001(2) -0.006(2) C6 0.040(3) 0.034(3) 0.032(3) -0.006(2) 0.003(2) -0.004(2) C9 0.040(3) 0.037(3) 0.043(3) -0.004(2) -0.001(3) 0.001(2) C16 0.042(3) 0.050(3) 0.032(3) 0.001(3) -0.005(2) 0.002(3) C20 0.048(3) 0.043(3) 0.039(3) -0.005(3) -0.002(3) -0.001(3) C19 0.044(3) 0.048(3) 0.036(3) -0.011(3) -0.007(3) -0.005(3) C18 0.042(3) 0.053(4) 0.036(3) -0.004(3) -0.008(3) -0.001(3) C25 0.044(3) 0.034(3) 0.041(3) -0.007(3) -0.006(3) 0.002(2) C30 0.042(3) 0.040(3) 0.036(3) 0.002(2) -0.008(3) 0.002(2) C17 0.039(3) 0.051(3) 0.029(3) -0.001(3) -0.003(2) 0.002(3) C28 0.071(5) 0.041(3) 0.051(4) 0.006(3) -0.011(4) 0.013(3) C4 0.074(5) 0.038(3) 0.036(3) -0.007(3) 0.003(3) -0.001(3) O7 0.062(4) 0.059(4) 0.203(11) 0.015(5) 0.023(5) 0.002(3) C15 0.052(4) 0.044(3) 0.042(4) 0.003(3) -0.012(3) 0.009(3) C21 0.043(3) 0.037(3) 0.036(3) -0.005(2) -0.004(2) -0.002(2) C29 0.061(4) 0.047(4) 0.051(4) 0.010(3) -0.003(4) -0.006(3) C5 0.063(4) 0.035(3) 0.039(4) -0.004(3) 0.004(3) 0.000(3) C26 0.060(4) 0.037(3) 0.046(4) -0.004(3) -0.013(3) 0.011(3) C13 0.081(6) 0.053(4) 0.060(5) 0.004(4) -0.016(4) 0.015(4) C22 0.035(3) 0.044(3) 0.031(3) -0.005(2) -0.001(2) 0.000(2) C27 0.047(3) 0.032(3) 0.037(3) 0.001(2) -0.005(3) 0.003(2) C11 0.055(4) 0.032(3) 0.054(4) 0.006(3) -0.014(3) 0.003(2) C23 0.063(4) 0.056(4) 0.038(4) -0.015(3) -0.015(3) 0.003(3) C24 0.088(6) 0.062(5) 0.040(4) -0.003(4) 0.001(4) -0.003(4) C12 0.042(3) 0.039(3) 0.049(4) 0.005(3) -0.005(3) 0.007(2) O5 0.049(3) 0.059(4) 0.309(16) -0.055(6) -0.054(6) 0.001(3) C14 0.038(3) 0.064(4) 0.076(6) 0.004(4) 0.003(3) 0.000(3) C31 0.045(4) 0.047(4) 0.186(14) -0.006(6) 0.018(6) 0.010(3) C7 0.121(8) 0.059(5) 0.045(4) -0.013(4) 0.015(5) 0.018(5) C8 0.186(14) 0.075(7) 0.056(6) -0.023(5) 0.010(7) -0.004(7) 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' 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 O2 Co2 N4 169.87(18) . . ? O2 Co2 O1 79.08(16) . . ? N4 Co2 O1 90.90(17) . . ? O2 Co2 N3 94.34(19) . . ? N4 Co2 N3 95.73(19) . . ? O1 Co2 N3 172.98(19) . . ? O2 Co2 O3 85.13(18) . . ? N4 Co2 O3 93.85(19) . . ? O1 Co2 O3 92.37(17) . . ? N3 Co2 O3 89.5(2) . . ? O2 Co2 O4 85.77(19) . . ? N4 Co2 O4 95.5(2) . . ? O1 Co2 O4 88.14(17) . . ? N3 Co2 O4 88.93(19) . . ? O3 Co2 O4 170.6(2) . . ? N1 Co1 O2 151.3(2) . . ? N1 Co1 O1 87.95(19) . . ? O2 Co1 O1 78.20(16) . . ? N1 Co1 N2 95.2(2) . . ? O2 Co1 N2 87.40(18) . . ? O1 Co1 N2 154.6(2) . . ? N1 Co1 Cl1 104.29(17) . . ? O2 Co1 Cl1 103.30(13) . . ? O1 Co1 Cl1 103.00(13) . . ? N2 Co1 Cl1 100.63(17) . . ? C1 O1 Co2 126.6(3) . . ? C1 O1 Co1 132.2(3) . . ? Co2 O1 Co1 99.95(16) . . ? C16 N2 C15 115.2(5) . . ? C16 N2 Co1 124.4(4) . . ? C15 N2 Co1 119.9(4) . . ? C22 O2 Co2 127.0(4) . . ? C22 O2 Co1 131.8(4) . . ? Co2 O2 Co1 100.72(18) . . ? C31 O4 Co2 123.5(5) . . ? C31 O4 H4 107(2) . . ? Co2 O4 H4 123(2) . . ? Co2 O3 H3A 109.4 . . ? Co2 O3 H3B 109.3 . . ? H3A O3 H3B 104.5 . . ? C25 N3 C26 115.7(5) . . ? C25 N3 Co2 120.5(4) . . ? C26 N3 Co2 123.5(4) . . ? C10 N4 C30 116.8(5) . . ? C10 N4 Co2 123.3(4) . . ? C30 N4 Co2 119.9(4) . . ? C9 N1 C11 116.9(6) . . ? C9 N1 Co1 125.7(5) . . ? C11 N1 Co1 117.3(5) . . ? N4 C10 C2 127.8(6) . . ? N4 C10 H10 116.1 . . ? C2 C10 H10 116.1 . . ? O5 N5 O7 117.9(7) . . ? O5 N5 O6 121.7(6) . . ? O7 N5 O6 120.3(7) . . ? O1 C1 C6 120.4(5) . . ? O1 C1 C2 121.4(5) . . ? C6 C1 C2 118.2(5) . . ? C2 C3 C4 122.5(6) . . ? C2 C3 H3 118.7 . . ? C4 C3 H3 118.7 . . ? C3 C2 C1 119.7(6) . . ? C3 C2 C10 114.9(6) . . ? C1 C2 C10 125.3(5) . . ? C5 C6 C1 119.1(6) . . ? C5 C6 C9 116.5(5) . . ? C1 C6 C9 124.4(5) . . ? N1 C9 C6 129.3(6) . . ? N1 C9 H9 115.4 . . ? C6 C9 H9 115.4 . . ? N2 C16 C17 129.3(6) . . ? N2 C16 H16 115.3 . . ? C17 C16 H16 115.3 . . ? C19 C20 C21 123.2(6) . . ? C19 C20 H20 118.4 . . ? C21 C20 H20 118.4 . . ? C18 C19 C20 116.8(6) . . ? C18 C19 C23 121.3(6) . . ? C20 C19 C23 121.8(6) . . ? C19 C18 C17 122.5(6) . . ? C19 C18 H18 118.7 . . ? C17 C18 H18 118.7 . . ? N3 C25 C21 129.8(5) . . ? N3 C25 H25 115.1 . . ? C21 C25 H25 115.1 . . ? N4 C30 C27 113.5(5) . . ? N4 C30 H30A 108.9 . . ? C27 C30 H30A 108.9 . . ? N4 C30 H30B 108.9 . . ? C27 C30 H30B 108.9 . . ? H30A C30 H30B 107.7 . . ? C18 C17 C22 120.9(6) . . ? C18 C17 C16 115.6(6) . . ? C22 C17 C16 123.5(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C5 C4 C3 116.8(6) . . ? C5 C4 C7 122.3(7) . . ? C3 C4 C7 120.9(7) . . ? N2 C15 C12 114.9(6) . . ? N2 C15 H15A 108.5 . . ? C12 C15 H15A 108.5 . . ? N2 C15 H15B 108.5 . . ? C12 C15 H15B 108.5 . . ? H15A C15 H15B 107.5 . . ? C20 C21 C22 119.6(6) . . ? C20 C21 C25 114.4(6) . . ? C22 C21 C25 125.8(5) . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C4 C5 C6 123.6(6) . . ? C4 C5 H5 118.2 . . ? C6 C5 H5 118.2 . . ? N3 C26 C27 116.8(5) . . ? N3 C26 H26A 108.1 . . ? C27 C26 H26A 108.1 . . ? N3 C26 H26B 108.1 . . ? C27 C26 H26B 108.1 . . ? H26A C26 H26B 107.3 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O2 C22 C17 120.8(6) . . ? O2 C22 C21 122.5(5) . . ? C17 C22 C21 116.7(5) . . ? C26 C27 C29 114.2(6) . . ? C26 C27 C28 106.5(5) . . ? C29 C27 C28 108.1(6) . . ? C26 C27 C30 112.2(5) . . ? C29 C27 C30 109.7(5) . . ? C28 C27 C30 105.7(5) . . ? N1 C11 C12 113.8(5) . . ? N1 C11 H11A 108.8 . . ? C12 C11 H11A 108.8 . . ? N1 C11 H11B 108.8 . . ? C12 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? C19 C23 C24 112.6(6) . . ? C19 C23 H23A 109.1 . . ? C24 C23 H23A 109.1 . . ? C19 C23 H23B 109.1 . . ? C24 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C15 C12 C13 107.2(6) . . ? C15 C12 C14 111.4(6) . . ? C13 C12 C14 109.8(6) . . ? C15 C12 C11 110.5(6) . . ? C13 C12 C11 107.3(6) . . ? C14 C12 C11 110.5(6) . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O4 C31 H31A 109.5 . . ? O4 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? O4 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C8 C7 C4 115.5(9) . . ? C8 C7 H7A 108.4 . . ? C4 C7 H7A 108.4 . . ? C8 C7 H7B 108.4 . . ? C4 C7 H7B 108.4 . . ? H7A C7 H7B 107.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? 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 Co2 O2 2.021(4) . ? Co2 N4 2.028(5) . ? Co2 O1 2.037(4) . ? Co2 N3 2.047(5) . ? Co2 O3 2.179(5) . ? Co2 O4 2.214(4) . ? Co1 N1 2.042(5) . ? Co1 O2 2.044(4) . ? Co1 O1 2.052(4) . ? Co1 N2 2.072(5) . ? Co1 Cl1 2.295(2) . ? O1 C1 1.317(7) . ? N2 C16 1.273(8) . ? N2 C15 1.486(8) . ? O2 C22 1.306(7) . ? O4 C31 1.409(9) . ? O4 H4 0.880(13) . ? O3 H3A 0.8701 . ? O3 H3B 0.8703 . ? N3 C25 1.274(8) . ? N3 C26 1.468(8) . ? O6 N5 1.239(7) . ? N4 C10 1.282(8) . ? N4 C30 1.470(7) . ? N1 C9 1.276(9) . ? N1 C11 1.472(8) . ? C10 C2 1.457(8) . ? C10 H10 0.9500 . ? N5 O5 1.198(9) . ? N5 O7 1.199(8) . ? C1 C6 1.415(8) . ? C1 C2 1.424(8) . ? C3 C2 1.389(9) . ? C3 C4 1.405(10) . ? C3 H3 0.9500 . ? C6 C5 1.404(9) . ? C6 C9 1.443(9) . ? C9 H9 0.9500 . ? C16 C17 1.459(9) . ? C16 H16 0.9500 . ? C20 C19 1.393(10) . ? C20 C21 1.399(9) . ? C20 H20 0.9500 . ? C19 C18 1.380(10) . ? C19 C23 1.500(9) . ? C18 C17 1.397(9) . ? C18 H18 0.9500 . ? C25 C21 1.469(9) . ? C25 H25 0.9500 . ? C30 C27 1.543(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C17 C22 1.420(9) . ? C28 C27 1.542(9) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C4 C5 1.370(10) . ? C4 C7 1.523(10) . ? C15 C12 1.524(10) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C21 C22 1.427(9) . ? C29 C27 1.522(11) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C5 H5 0.9500 . ? C26 C27 1.519(10) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C13 C12 1.526(10) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C11 C12 1.539(10) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C23 C24 1.516(12) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C12 C14 1.536(10) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C7 C8 1.448(14) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? 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 C30 N4 C10 C2 -178.0(6) . . . . ? Co2 N4 C10 C2 2.7(9) . . . . ? Co2 O1 C1 C6 162.4(4) . . . . ? Co1 O1 C1 C6 -2.0(8) . . . . ? Co2 O1 C1 C2 -19.7(7) . . . . ? Co1 O1 C1 C2 175.9(4) . . . . ? C4 C3 C2 C1 -1.9(10) . . . . ? C4 C3 C2 C10 179.3(6) . . . . ? O1 C1 C2 C3 -179.1(6) . . . . ? C6 C1 C2 C3 -1.1(8) . . . . ? O1 C1 C2 C10 -0.5(9) . . . . ? C6 C1 C2 C10 177.5(5) . . . . ? N4 C10 C2 C3 -171.6(6) . . . . ? N4 C10 C2 C1 9.7(10) . . . . ? O1 C1 C6 C5 -179.1(6) . . . . ? C2 C1 C6 C5 2.9(8) . . . . ? O1 C1 C6 C9 0.6(9) . . . . ? C2 C1 C6 C9 -177.4(5) . . . . ? C11 N1 C9 C6 176.0(6) . . . . ? Co1 N1 C9 C6 -0.3(10) . . . . ? C5 C6 C9 N1 -179.7(7) . . . . ? C1 C6 C9 N1 0.6(11) . . . . ? C15 N2 C16 C17 -177.8(7) . . . . ? Co1 N2 C16 C17 -6.0(10) . . . . ? C21 C20 C19 C18 -0.3(10) . . . . ? C21 C20 C19 C23 -176.8(7) . . . . ? C20 C19 C18 C17 -0.4(10) . . . . ? C23 C19 C18 C17 176.2(7) . . . . ? C26 N3 C25 C21 174.6(6) . . . . ? Co2 N3 C25 C21 0.9(9) . . . . ? C10 N4 C30 C27 -129.7(6) . . . . ? Co2 N4 C30 C27 49.5(7) . . . . ? C19 C18 C17 C22 -1.7(10) . . . . ? C19 C18 C17 C16 177.8(6) . . . . ? N2 C16 C17 C18 173.8(7) . . . . ? N2 C16 C17 C22 -6.7(11) . . . . ? C2 C3 C4 C5 3.0(11) . . . . ? C2 C3 C4 C7 -174.9(8) . . . . ? C16 N2 C15 C12 -142.7(6) . . . . ? Co1 N2 C15 C12 45.1(7) . . . . ? C19 C20 C21 C22 3.0(10) . . . . ? C19 C20 C21 C25 179.8(6) . . . . ? N3 C25 C21 C20 -177.6(7) . . . . ? N3 C25 C21 C22 -1.0(11) . . . . ? C3 C4 C5 C6 -1.1(11) . . . . ? C7 C4 C5 C6 176.8(8) . . . . ? C1 C6 C5 C4 -1.8(10) . . . . ? C9 C6 C5 C4 178.5(7) . . . . ? C25 N3 C26 C27 158.4(6) . . . . ? Co2 N3 C26 C27 -28.1(8) . . . . ? Co2 O2 C22 C17 -177.7(4) . . . . ? Co1 O2 C22 C17 12.1(8) . . . . ? Co2 O2 C22 C21 1.4(8) . . . . ? Co1 O2 C22 C21 -168.9(4) . . . . ? C18 C17 C22 O2 -176.7(6) . . . . ? C16 C17 C22 O2 3.8(9) . . . . ? C18 C17 C22 C21 4.3(9) . . . . ? C16 C17 C22 C21 -175.2(6) . . . . ? C20 C21 C22 O2 176.1(6) . . . . ? C25 C21 C22 O2 -0.3(10) . . . . ? C20 C21 C22 C17 -4.9(9) . . . . ? C25 C21 C22 C17 178.8(6) . . . . ? N3 C26 C27 C29 -64.5(8) . . . . ? N3 C26 C27 C28 176.3(6) . . . . ? N3 C26 C27 C30 61.1(8) . . . . ? N4 C30 C27 C26 -73.4(7) . . . . ? N4 C30 C27 C29 54.7(7) . . . . ? N4 C30 C27 C28 170.9(6) . . . . ? C9 N1 C11 C12 127.0(7) . . . . ? Co1 N1 C11 C12 -56.4(7) . . . . ? C18 C19 C23 C24 -81.3(9) . . . . ? C20 C19 C23 C24 95.1(9) . . . . ? N2 C15 C12 C13 175.3(6) . . . . ? N2 C15 C12 C14 55.1(8) . . . . ? N2 C15 C12 C11 -68.0(7) . . . . ? N1 C11 C12 C15 75.3(8) . . . . ? N1 C11 C12 C13 -168.1(7) . . . . ? N1 C11 C12 C14 -48.4(8) . . . . ? C5 C4 C7 C8 54.7(15) . . . . ? C3 C4 C7 C8 -127.5(11) . . . . ?