#------------------------------------------------------------------------------ #$Date: 2017-11-21 06:07:45 +0200 (Tue, 21 Nov 2017) $ #$Revision: 203405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044822.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_7044822 loop_ _publ_author_name 'Wang, Xiuli' 'Zhang, Shan' 'Wang, Xiang' 'Liu, Guo Cheng' 'Lin, Hongyan' 'Zhang, Huixiu' _publ_section_title ; Various Polyoxomolybdate-based Hybrids Induced by pH and Solvents: Structures, Adsorption Activities for Dyes and Bifunctional Electrocatalytic Properties ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C7DT03618C _journal_year 2017 _chemical_formula_sum 'C28 H24 Co2 Mo7 N12 O33' _chemical_formula_weight 1846.03 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-08-30 deposited with the CCDC. 2017-11-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.267(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.164(3) _cell_length_b 12.4340(19) _cell_length_c 24.850(4) _cell_measurement_reflns_used 1510 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 25.118 _cell_measurement_theta_min 1.425 _cell_volume 4954.3(14) _computing_cell_refinement 'SMART (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT+ (Bruker, 1999)' _computing_molecular_graphics 'SHELXS-97 (Sheldrick, 2008)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1037 _diffrn_reflns_av_unetI/netI 0.1097 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 28384 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.118 _diffrn_reflns_theta_max 25.118 _diffrn_reflns_theta_min 1.425 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.476 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour pink _exptl_crystal_density_diffrn 2.475 _exptl_crystal_description block _exptl_crystal_F_000 3552 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.200 _exptl_transmission_factor_max 0.637 _exptl_transmission_factor_min 0.577 _refine_diff_density_max 0.781 _refine_diff_density_min -0.805 _refine_diff_density_rms 0.189 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 747 _refine_ls_number_reflns 8843 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.004 _refine_ls_R_factor_all 0.1016 _refine_ls_R_factor_gt 0.0474 _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^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0796 _refine_ls_wR_factor_ref 0.0963 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5544 _reflns_number_total 8843 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt03618c2.cif _cod_data_source_block 2 _cod_original_cell_volume 4954.3(13) _cod_database_code 7044822 _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_min 0.577 _shelx_estimated_absorpt_t_max 0.637 _shelx_res_file ; 2.res created by SHELXL-2014/7 TITL 2 in P2(1)/n CELL 0.71073 16.1637 12.4340 24.8503 90.000 97.267 90.000 ZERR 4.00 0.0027 0.0019 0.0037 0.000 0.004 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O CO MO UNIT 112 96 48 132 8 28 MERG 2 ACTA size 0.25 0.23 0.2 FMAP 2 PLAN 8 LIST 1 L.S. 8 WGHT 0.021700 FVAR 0.03481 MO1 6 0.879032 -0.125687 0.011466 11.00000 0.01759 0.02317 = 0.02529 -0.00443 0.00522 -0.00475 CO1 5 0.718674 -0.688621 0.138434 11.00000 0.02021 0.02037 = 0.02105 0.00049 0.00399 0.00250 O1 4 0.644229 -0.627357 0.195361 11.00000 0.02681 0.02112 = 0.02826 0.01257 0.01220 0.01116 N1 3 0.726252 -0.810784 0.196847 11.00000 0.02521 0.01735 = 0.02429 0.00204 0.00332 0.00087 C1 1 0.640606 -0.683770 0.236286 11.00000 0.02092 0.01542 = 0.01968 -0.00405 0.00351 -0.00607 O1W 4 0.627003 -0.762646 0.083000 11.00000 0.02697 0.05143 = 0.04907 -0.00907 -0.00796 -0.00747 MO2 6 0.713268 -0.155333 0.074729 11.00000 0.01899 0.02295 = 0.02178 -0.00431 0.00693 -0.00253 CO2 5 1.231491 -0.210255 0.146255 11.00000 0.02271 0.02869 = 0.02399 0.00059 0.00485 -0.00003 O2 4 0.822966 -0.612756 0.183938 11.00000 0.02348 0.02595 = 0.02921 -0.00975 0.00422 -0.00229 N2 3 0.754111 -0.933199 0.259750 11.00000 0.05044 0.03483 = 0.02713 0.01317 0.00692 0.00731 AFIX 43 H2B 2 0.774548 -0.990292 0.275844 11.00000 -1.20000 AFIX 0 C2 1 0.765990 -0.900704 0.210084 11.00000 0.03004 0.02916 = 0.03773 -0.00229 0.01019 0.01009 AFIX 43 H2A 2 0.798404 -0.937303 0.187695 11.00000 -1.20000 AFIX 0 O2W 4 0.941316 -0.303152 0.141159 11.00000 0.08674 0.06911 = 0.04084 -0.00568 -0.00571 0.02368 MO3 6 0.607030 -0.241304 -0.034743 11.00000 0.01657 0.02129 = 0.01729 0.00443 0.00218 -0.00057 N3 3 0.814567 -0.737746 0.097662 11.00000 0.02430 0.03907 = 0.02871 -0.01171 0.00372 0.00503 O3 4 0.751362 -0.342498 0.077923 11.00000 0.02158 0.02341 = 0.01501 -0.00620 0.00131 -0.00150 C3 1 0.831356 -0.800846 0.057302 11.00000 0.04441 0.04746 = 0.03630 -0.02140 0.00647 -0.00456 AFIX 43 H3A 2 0.791359 -0.839698 0.035125 11.00000 -1.20000 AFIX 0 O3W 4 1.091827 -0.541115 0.125464 11.00000 0.04457 0.11541 = 0.09858 -0.05724 0.04137 -0.01811 MO4 6 0.764922 -0.202161 -0.100027 11.00000 0.02590 0.02738 = 0.01812 0.00138 0.00691 -0.00773 O4 4 1.141893 -0.284349 0.195219 11.00000 0.02627 0.03194 = 0.02416 -0.00319 0.01225 -0.00721 N4 3 0.911289 -0.801657 0.052549 11.00000 0.04034 0.06123 = 0.04181 -0.03070 0.02124 0.00374 AFIX 43 H4A 2 0.933660 -0.837233 0.028458 11.00000 -1.20000 AFIX 0 O4W 4 1.050532 -0.392069 0.041006 11.00000 0.07118 0.14317 = 0.10128 0.02037 0.03559 0.04702 C4 1 1.468489 -0.179323 0.100454 11.00000 0.03248 0.02233 = 0.05268 0.00647 0.00959 -0.00421 AFIX 43 H4B 2 1.524396 -0.198663 0.107443 11.00000 -1.20000 AFIX 0 MO5 6 0.797506 -0.383495 0.004969 11.00000 0.01467 0.01944 = 0.02231 -0.00163 0.00662 -0.00069 O5 4 1.332830 -0.287716 0.194536 11.00000 0.01968 0.04237 = 0.03257 0.01497 0.01004 0.00573 N5 3 1.330698 -0.163433 0.106292 11.00000 0.02846 0.02531 = 0.02294 0.00310 0.00619 0.00515 O5W 4 1.139745 -0.139022 0.092509 11.00000 0.03754 0.05467 = 0.03837 0.00607 0.00076 0.00274 C5 1 1.461742 -0.454509 0.331031 11.00000 0.03290 0.03405 = 0.01841 -0.00521 0.01069 0.00589 AFIX 43 H5A 2 1.438386 -0.443718 0.362937 11.00000 -1.20000 AFIX 0 MO6 6 0.649910 -0.415153 0.081634 11.00000 0.01542 0.01915 = 0.01484 0.00317 0.00269 -0.00139 N6 3 1.431616 -0.116283 0.060237 11.00000 0.03941 0.02676 = 0.04718 0.00786 0.03251 -0.00558 AFIX 43 H6A 2 1.456580 -0.086309 0.035584 11.00000 -1.20000 AFIX 0 O6 4 0.666861 -0.415157 -0.005988 11.00000 0.01641 0.02021 = 0.01816 -0.00081 0.00260 -0.00229 O6W 4 1.219380 -0.356681 0.101337 11.00000 0.05782 0.04423 = 0.07378 -0.03425 0.01669 -0.00829 C6 1 1.043638 -0.366057 0.277810 11.00000 0.01710 0.02689 = 0.02552 0.00431 0.00323 0.00312 MO7 6 0.576009 -0.509119 -0.040874 11.00000 0.01664 0.02291 = 0.01796 -0.00363 0.00587 -0.00516 N7 3 1.596600 -0.654237 0.276329 11.00000 0.04045 0.02403 = 0.02540 0.00925 0.01686 0.00487 H7A 2 1.589883 -0.688936 0.298930 11.00000 0.04630 O7 4 0.843893 0.001244 -0.006889 11.00000 0.03778 0.02643 = 0.03739 -0.00996 0.00614 -0.00534 C7 1 1.445873 -0.381812 0.288748 11.00000 0.02791 0.03070 = 0.03276 0.00723 0.01055 0.02213 AFIX 43 H7B 2 1.411747 -0.322498 0.291852 11.00000 -1.20000 AFIX 0 N8 3 1.095632 -0.274819 0.278639 11.00000 0.02300 0.02713 = 0.02202 -0.00805 0.00272 -0.00623 AFIX 43 H8A 2 1.100943 -0.238270 0.308256 11.00000 -1.20000 AFIX 0 O8 4 0.984136 -0.113191 0.032179 11.00000 0.01621 0.04605 = 0.03847 -0.00638 0.00925 -0.01333 C8 1 0.999945 -0.381631 0.323067 11.00000 0.02838 0.04091 = 0.01475 -0.00158 -0.00417 -0.00325 AFIX 43 H8B 2 1.006877 -0.333492 0.351929 11.00000 -1.20000 AFIX 0 N9 3 0.964615 -0.590755 0.190586 11.00000 0.02055 0.03348 = 0.03116 -0.01561 0.01190 -0.01086 AFIX 43 H9A 2 1.008876 -0.609850 0.177174 11.00000 -1.20000 AFIX 0 O9 4 0.791476 -0.243620 -0.160153 11.00000 0.04477 0.05797 = 0.02668 -0.01469 0.01502 -0.02708 C9 1 1.546032 -0.561896 0.278515 11.00000 0.01311 0.02792 = 0.01691 0.00142 0.00217 0.00462 O10 4 0.829485 -0.511105 0.018444 11.00000 0.02574 0.02184 = 0.04498 0.00851 0.00663 0.00775 N10 3 1.241948 0.014833 0.274652 11.00000 0.05032 0.01647 = 0.04362 -0.01400 0.01618 -0.00962 H10A 2 1.256448 0.069218 0.292327 11.00000 0.04926 C10 1 0.892024 -0.698292 0.119130 11.00000 0.01049 0.02380 = 0.02774 -0.00961 0.00888 0.00011 O11 4 0.619733 -0.628993 -0.020343 11.00000 0.03089 0.02216 = 0.04313 -0.00681 0.00023 0.00312 C11 1 1.481311 -0.398895 0.242382 11.00000 0.02857 0.01991 = 0.02032 0.00420 0.00565 0.00368 N11 3 1.471636 -0.325745 0.197747 11.00000 0.01830 0.02701 = 0.03004 0.00962 0.00967 0.00151 AFIX 43 H11A 2 1.515921 -0.310757 0.183364 11.00000 -1.20000 AFIX 0 O12 4 0.688365 -0.540795 0.097956 11.00000 0.01947 0.02742 = 0.02497 0.00811 0.00605 0.00662 C12 1 0.687265 -0.785482 0.241300 11.00000 0.02683 0.02009 = 0.02146 0.00221 0.00325 -0.00399 N12 3 1.228915 -0.103317 0.209705 11.00000 0.02035 0.01980 = 0.02009 0.00318 0.00499 -0.00361 O13 4 0.614600 -0.368273 0.138797 11.00000 0.02427 0.02977 = 0.02125 0.00067 0.00777 0.00133 C13 1 1.349944 -0.107484 0.064585 11.00000 0.04433 0.01907 = 0.03626 -0.00011 0.00583 -0.00401 AFIX 43 H13A 2 1.312161 -0.067426 0.041364 11.00000 -1.20000 AFIX 0 O14 4 0.739074 -0.070133 -0.110155 11.00000 0.04577 0.02641 = 0.04200 0.00724 0.00795 -0.00432 C14 1 0.974952 -0.521014 0.236756 11.00000 0.02230 0.03074 = 0.02635 -0.00760 0.00138 -0.00303 O15 4 0.792642 -0.371206 -0.066383 11.00000 0.02135 0.03014 = 0.02265 -0.00425 0.01069 -0.00407 C15 1 1.401059 -0.277931 0.175844 11.00000 0.03906 0.01540 = 0.02466 -0.00364 0.00148 0.00581 O16 4 0.589205 -0.503564 -0.107215 11.00000 0.04222 0.05032 = 0.01918 -0.00844 0.01527 -0.01857 C16 1 1.404739 -0.208069 0.128453 11.00000 0.02745 0.01554 = 0.02944 -0.00080 0.00892 -0.00458 O17 4 0.557839 -0.120803 -0.043263 11.00000 0.03756 0.03103 = 0.02797 0.01201 0.00224 0.01351 C17 1 1.264408 -0.013106 0.226197 11.00000 0.02459 0.03167 = 0.04266 0.00488 0.00586 -0.00661 AFIX 43 H17A 2 1.300129 0.026347 0.207235 11.00000 -1.20000 AFIX 0 O18 4 0.888007 -0.304108 0.027178 11.00000 0.02227 0.02729 = 0.02699 -0.00140 0.00487 -0.01069 C18 1 1.182527 -0.134454 0.249148 11.00000 0.02631 0.01996 = 0.02198 -0.00262 0.00301 0.00217 O19 4 0.458261 -0.539514 -0.041583 11.00000 0.02254 0.02180 = 0.01908 0.00019 0.00533 -0.00922 C19 1 0.704065 -0.860211 0.280388 11.00000 0.04420 0.02961 = 0.01939 0.00543 0.01272 0.00755 AFIX 43 H19A 2 0.685392 -0.861564 0.314277 11.00000 -1.20000 AFIX 0 O20 4 0.703666 -0.161594 0.141478 11.00000 0.04410 0.03656 = 0.02260 -0.01027 0.01396 -0.00208 C20 1 0.946980 -0.468504 0.324265 11.00000 0.02178 0.04543 = 0.02934 0.00276 0.00297 -0.00254 AFIX 43 H20A 2 0.920161 -0.480037 0.354736 11.00000 -1.20000 AFIX 0 O21 4 0.651874 -0.258260 -0.100833 11.00000 0.02425 0.03171 = 0.01459 -0.00104 0.00205 -0.01057 C21 1 1.529687 -0.488667 0.236052 11.00000 0.02692 0.02838 = 0.03068 0.00105 0.00922 0.00374 AFIX 43 H21A 2 1.551237 -0.500119 0.203556 11.00000 -1.20000 AFIX 0 O22 4 0.874204 -0.180248 -0.059596 11.00000 0.02071 0.03097 = 0.01407 -0.00347 0.00894 -0.00882 C22 1 0.954146 -0.737391 0.091661 11.00000 0.02511 0.05011 = 0.04084 -0.01237 0.00804 -0.00133 AFIX 43 H22A 2 1.011129 -0.723799 0.097938 11.00000 -1.20000 AFIX 0 O23 4 0.830715 -0.136048 0.077667 11.00000 0.02329 0.03422 = 0.02254 -0.00432 0.00382 0.00022 C23 1 1.512092 -0.543067 0.326141 11.00000 0.03507 0.03716 = 0.01767 0.01029 0.00941 0.01524 AFIX 43 H23A 2 1.523273 -0.590437 0.355110 11.00000 -1.20000 AFIX 0 O24 4 0.735535 -0.209619 -0.010682 11.00000 0.02092 0.01798 = 0.01729 -0.00121 0.00025 -0.00436 C24 1 1.137506 -0.237704 0.239868 11.00000 0.01943 0.02539 = 0.01767 0.01227 -0.00047 -0.00204 O25 4 0.675559 -0.032130 0.055184 11.00000 0.04372 0.02091 = 0.04359 -0.00031 0.00572 0.00400 C25 1 0.933234 -0.538457 0.280955 11.00000 0.01810 0.02457 = 0.03321 0.00486 -0.00049 -0.00644 AFIX 43 H25A 2 0.896649 -0.596034 0.281603 11.00000 -1.20000 AFIX 0 O26 4 0.525783 -0.334505 -0.049403 11.00000 0.01623 0.02531 = 0.03252 0.00411 -0.00050 -0.00600 C26 1 1.191400 -0.062111 0.289643 11.00000 0.04914 0.02490 = 0.03684 -0.00319 0.02646 -0.00317 AFIX 43 H26A 2 1.167297 -0.064853 0.321672 11.00000 -1.20000 AFIX 0 O27 4 0.615265 -0.244652 0.045335 11.00000 0.02029 0.01923 = 0.01517 0.00194 0.00428 -0.00103 C27 1 0.892087 -0.628438 0.166735 11.00000 0.02791 0.01508 = 0.02507 -0.00152 -0.00074 -0.00695 C28 1 1.030991 -0.436702 0.235297 11.00000 0.02052 0.02193 = 0.02668 -0.00637 0.00957 -0.00722 AFIX 43 H28A 2 1.059875 -0.428245 0.205496 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2 in P2(1)/n REM R1 = 0.0474 for 5544 Fo > 4sig(Fo) and 0.1016 for all 8843 data REM 747 parameters refined using 0 restraints END WGHT 0.0261 0.0000 REM Highest difference peak 0.781, deepest hole -0.805, 1-sigma level 0.189 Q1 1 1.0795 -0.1592 0.0902 11.00000 0.05 0.78 Q2 1 0.8963 -0.0009 0.0244 11.00000 0.05 0.76 Q3 1 0.6625 -0.1425 0.1087 11.00000 0.05 0.76 Q4 1 0.5229 -0.6045 -0.0378 11.00000 0.05 0.75 Q5 1 1.1581 -0.1994 0.1035 11.00000 0.05 0.74 Q6 1 1.0102 -0.4407 0.0181 11.00000 0.05 0.73 Q7 1 1.1623 -0.0934 0.0694 11.00000 0.05 0.73 Q8 1 1.4793 -0.6789 0.2813 11.00000 0.05 0.73 ; _shelx_res_checksum 24448 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Mo1 Mo 0.87903(5) -0.12569(6) 0.01147(3) 0.0218(2) Uani 1 1 d . . Co1 Co 0.71867(8) -0.68862(9) 0.13843(5) 0.0204(3) Uani 1 1 d . . O1 O 0.6442(4) -0.6274(4) 0.1954(2) 0.0246(15) Uani 1 1 d . . N1 N 0.7263(5) -0.8108(5) 0.1968(3) 0.0223(18) Uani 1 1 d . . C1 C 0.6406(6) -0.6838(6) 0.2363(3) 0.019(2) Uani 1 1 d . . O1W O 0.6270(4) -0.7626(5) 0.0830(3) 0.0436(19) Uani 1 1 d . . Mo2 Mo 0.71327(5) -0.15533(6) 0.07473(3) 0.0209(2) Uani 1 1 d . . Co2 Co 1.23149(8) -0.21025(9) 0.14626(5) 0.0250(3) Uani 1 1 d . . O2 O 0.8230(4) -0.6128(4) 0.1839(2) 0.0261(15) Uani 1 1 d . . N2 N 0.7541(6) -0.9332(6) 0.2598(3) 0.037(2) Uani 1 1 d . . H2B H 0.7745 -0.9903 0.2758 0.045 Uiso 1 1 calc R U C2 C 0.7660(6) -0.9007(7) 0.2101(4) 0.032(2) Uani 1 1 d . . H2A H 0.7984 -0.9373 0.1877 0.038 Uiso 1 1 calc R U O2W O 0.9413(6) -0.3032(6) 0.1412(3) 0.067(3) Uani 1 1 d . . Mo3 Mo 0.60703(5) -0.24130(6) -0.03474(3) 0.01838(19) Uani 1 1 d . . N3 N 0.8146(5) -0.7377(6) 0.0977(3) 0.031(2) Uani 1 1 d . . O3 O 0.7514(4) -0.3425(4) 0.0779(2) 0.0201(14) Uani 1 1 d . . C3 C 0.8314(7) -0.8008(8) 0.0573(4) 0.043(3) Uani 1 1 d . . H3A H 0.7914 -0.8397 0.0351 0.051 Uiso 1 1 calc R U O3W O 1.0918(5) -0.5411(7) 0.1255(3) 0.083(3) Uani 1 1 d . . Mo4 Mo 0.76492(5) -0.20216(6) -0.10003(3) 0.0234(2) Uani 1 1 d . . O4 O 1.1419(4) -0.2843(4) 0.1952(2) 0.0267(15) Uani 1 1 d . . N4 N 0.9113(6) -0.8017(7) 0.0525(3) 0.046(2) Uani 1 1 d . . H4A H 0.9337 -0.8372 0.0285 0.056 Uiso 1 1 calc R U O4W O 1.0505(6) -0.3921(8) 0.0410(4) 0.103(3) Uani 1 1 d . . C4 C 1.4685(7) -0.1793(7) 0.1005(4) 0.035(3) Uani 1 1 d . . H4B H 1.5244 -0.1987 0.1074 0.043 Uiso 1 1 calc R U Mo5 Mo 0.79751(5) -0.38350(6) 0.00497(3) 0.01844(19) Uani 1 1 d . . O5 O 1.3328(4) -0.2877(5) 0.1945(2) 0.0310(16) Uani 1 1 d . . N5 N 1.3307(5) -0.1634(5) 0.1063(3) 0.0253(19) Uani 1 1 d . . O5W O 1.1397(4) -0.1390(5) 0.0925(3) 0.0439(19) Uani 1 1 d . . C5 C 1.4617(6) -0.4545(7) 0.3310(3) 0.028(2) Uani 1 1 d . . H5A H 1.4384 -0.4437 0.3629 0.033 Uiso 1 1 calc R U Mo6 Mo 0.64991(5) -0.41515(6) 0.08163(3) 0.01640(18) Uani 1 1 d . . N6 N 1.4316(6) -0.1163(6) 0.0602(3) 0.035(2) Uani 1 1 d . . H6A H 1.4566 -0.0863 0.0356 0.043 Uiso 1 1 calc R U O6 O 0.6669(4) -0.4152(4) -0.0060(2) 0.0182(14) Uani 1 1 d . . O6W O 1.2194(5) -0.3567(5) 0.1013(3) 0.058(2) Uani 1 1 d . . C6 C 1.0436(6) -0.3661(7) 0.2778(3) 0.023(2) Uani 1 1 d . . Mo7 Mo 0.57601(5) -0.50912(6) -0.04087(3) 0.01885(19) Uani 1 1 d . . N7 N 1.5966(6) -0.6542(6) 0.2763(3) 0.029(2) Uani 1 1 d . . H7A H 1.590(7) -0.689(8) 0.299(4) 0.05(4) Uiso 1 1 d . . O7 O 0.8439(4) 0.0012(4) -0.0069(2) 0.0337(17) Uani 1 1 d . . C7 C 1.4459(6) -0.3818(7) 0.2887(4) 0.030(2) Uani 1 1 d . . H7B H 1.4117 -0.3225 0.2919 0.036 Uiso 1 1 calc R U N8 N 1.0956(5) -0.2748(5) 0.2786(3) 0.0241(18) Uani 1 1 d . . H8A H 1.1009 -0.2383 0.3083 0.029 Uiso 1 1 calc R U O8 O 0.9841(4) -0.1132(5) 0.0322(2) 0.0331(16) Uani 1 1 d . . C8 C 0.9999(6) -0.3816(7) 0.3231(3) 0.029(2) Uani 1 1 d . . H8B H 1.0069 -0.3335 0.3519 0.034 Uiso 1 1 calc R U N9 N 0.9646(5) -0.5908(5) 0.1906(3) 0.0277(19) Uani 1 1 d . . H9A H 1.0089 -0.6098 0.1772 0.033 Uiso 1 1 calc R U O9 O 0.7915(4) -0.2436(5) -0.1602(2) 0.0422(19) Uani 1 1 d . . C9 C 1.5460(5) -0.5619(7) 0.2785(3) 0.019(2) Uani 1 1 d . . O10 O 0.8295(4) -0.5111(4) 0.0184(2) 0.0307(16) Uani 1 1 d . . N10 N 1.2419(6) 0.0148(6) 0.2747(3) 0.036(2) Uani 1 1 d . . H10A H 1.256(7) 0.069(7) 0.292(4) 0.05(4) Uiso 1 1 d . . C10 C 0.8920(6) -0.6983(6) 0.1191(3) 0.020(2) Uani 1 1 d . . O11 O 0.6197(4) -0.6290(4) -0.0203(2) 0.0324(17) Uani 1 1 d . . C11 C 1.4813(6) -0.3989(6) 0.2424(3) 0.023(2) Uani 1 1 d . . N11 N 1.4716(5) -0.3257(5) 0.1977(3) 0.0245(18) Uani 1 1 d . . H11A H 1.5159 -0.3108 0.1834 0.029 Uiso 1 1 calc R U O12 O 0.6884(4) -0.5408(4) 0.0980(2) 0.0237(15) Uani 1 1 d . . C12 C 0.6873(6) -0.7855(6) 0.2413(3) 0.023(2) Uani 1 1 d . . N12 N 1.2289(5) -0.1033(5) 0.2097(3) 0.0199(17) Uani 1 1 d . . O13 O 0.6146(4) -0.3683(4) 0.1388(2) 0.0247(15) Uani 1 1 d . . C13 C 1.3499(7) -0.1075(7) 0.0646(4) 0.033(3) Uani 1 1 d . . H13A H 1.3122 -0.0674 0.0414 0.040 Uiso 1 1 calc R U O14 O 0.7391(4) -0.0701(4) -0.1102(2) 0.0379(18) Uani 1 1 d . . C14 C 0.9750(6) -0.5210(7) 0.2368(3) 0.027(2) Uani 1 1 d . . O15 O 0.7926(4) -0.3712(4) -0.0664(2) 0.0240(15) Uani 1 1 d . . C15 C 1.4011(7) -0.2779(6) 0.1758(4) 0.027(2) Uani 1 1 d . . O16 O 0.5892(4) -0.5036(5) -0.1072(2) 0.0363(18) Uani 1 1 d . . C16 C 1.4047(6) -0.2081(6) 0.1285(4) 0.024(2) Uani 1 1 d . . O17 O 0.5578(4) -0.1208(5) -0.0433(2) 0.0324(17) Uani 1 1 d . . C17 C 1.2644(6) -0.0131(7) 0.2262(4) 0.033(2) Uani 1 1 d . . H17A H 1.3001 0.0263 0.2072 0.039 Uiso 1 1 calc R U O18 O 0.8880(4) -0.3041(4) 0.0272(2) 0.0254(15) Uani 1 1 d . . C18 C 1.1825(6) -0.1345(6) 0.2491(3) 0.023(2) Uani 1 1 d . . O19 O 0.4583(4) -0.5395(4) -0.0416(2) 0.0209(14) Uani 1 1 d . . C19 C 0.7041(6) -0.8602(7) 0.2804(4) 0.030(3) Uani 1 1 d . . H19A H 0.6854 -0.8616 0.3143 0.036 Uiso 1 1 calc R U O20 O 0.7037(4) -0.1616(4) 0.1415(2) 0.0336(17) Uani 1 1 d . . C20 C 0.9470(6) -0.4685(7) 0.3243(4) 0.032(2) Uani 1 1 d . . H20A H 0.9202 -0.4800 0.3547 0.039 Uiso 1 1 calc R U O21 O 0.6519(4) -0.2583(4) -0.1008(2) 0.0236(15) Uani 1 1 d . . C21 C 1.5297(6) -0.4887(7) 0.2361(4) 0.028(2) Uani 1 1 d . . H21A H 1.5512 -0.5001 0.2036 0.034 Uiso 1 1 calc R U O22 O 0.8742(4) -0.1802(4) -0.0596(2) 0.0213(14) Uani 1 1 d . . C22 C 0.9541(7) -0.7374(8) 0.0917(4) 0.038(3) Uani 1 1 d . . H22A H 1.0111 -0.7238 0.0979 0.046 Uiso 1 1 calc R U O23 O 0.8307(4) -0.1360(4) 0.0777(2) 0.0266(15) Uani 1 1 d . . C23 C 1.5121(6) -0.5431(7) 0.3261(3) 0.029(2) Uani 1 1 d . . H23A H 1.5233 -0.5904 0.3551 0.035 Uiso 1 1 calc R U O24 O 0.7355(4) -0.2096(4) -0.0107(2) 0.0189(14) Uani 1 1 d . . C24 C 1.1375(6) -0.2377(7) 0.2399(3) 0.021(2) Uani 1 1 d . . O25 O 0.6756(4) -0.0321(4) 0.0552(2) 0.0361(18) Uani 1 1 d . . C25 C 0.9332(6) -0.5385(7) 0.2810(3) 0.026(2) Uani 1 1 d . . H25A H 0.8966 -0.5960 0.2816 0.031 Uiso 1 1 calc R U O26 O 0.5258(4) -0.3345(4) -0.0494(2) 0.0250(15) Uani 1 1 d . . C26 C 1.1914(7) -0.0621(7) 0.2896(4) 0.035(3) Uani 1 1 d . . H26A H 1.1673 -0.0649 0.3217 0.042 Uiso 1 1 calc R U O27 O 0.6153(4) -0.2447(4) 0.0453(2) 0.0181(13) Uani 1 1 d . . C27 C 0.8921(6) -0.6284(6) 0.1667(3) 0.023(2) Uani 1 1 d . . C28 C 1.0310(6) -0.4367(6) 0.2353(3) 0.022(2) Uani 1 1 d . . H28A H 1.0599 -0.4282 0.2055 0.027 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 Mo1 0.0176(5) 0.0232(4) 0.0253(5) -0.0044(4) 0.0052(4) -0.0047(4) Co1 0.0202(8) 0.0204(6) 0.0210(7) 0.0005(5) 0.0040(6) 0.0025(6) O1 0.027(4) 0.021(3) 0.028(4) 0.013(3) 0.012(3) 0.011(3) N1 0.025(5) 0.017(4) 0.024(4) 0.002(3) 0.003(4) 0.001(4) C1 0.021(6) 0.015(5) 0.020(5) -0.004(4) 0.004(4) -0.006(4) O1W 0.027(5) 0.051(4) 0.049(5) -0.009(4) -0.008(3) -0.007(4) Mo2 0.0190(5) 0.0229(4) 0.0218(4) -0.0043(3) 0.0069(4) -0.0025(4) Co2 0.0227(8) 0.0287(7) 0.0240(7) 0.0006(6) 0.0049(6) 0.0000(6) O2 0.023(4) 0.026(4) 0.029(4) -0.010(3) 0.004(3) -0.002(3) N2 0.050(7) 0.035(5) 0.027(5) 0.013(4) 0.007(4) 0.007(4) C2 0.030(7) 0.029(6) 0.038(6) -0.002(5) 0.010(5) 0.010(5) O2W 0.087(8) 0.069(5) 0.041(5) -0.006(4) -0.006(4) 0.024(5) Mo3 0.0166(5) 0.0213(4) 0.0173(4) 0.0044(3) 0.0022(3) -0.0006(4) N3 0.024(5) 0.039(5) 0.029(5) -0.012(4) 0.004(4) 0.005(4) O3 0.022(4) 0.023(3) 0.015(3) -0.006(3) 0.001(3) -0.001(3) C3 0.044(8) 0.047(7) 0.036(7) -0.021(5) 0.006(6) -0.005(6) O3W 0.045(6) 0.115(7) 0.099(7) -0.057(6) 0.041(5) -0.018(5) Mo4 0.0259(5) 0.0274(5) 0.0181(4) 0.0014(4) 0.0069(4) -0.0077(4) O4 0.026(4) 0.032(4) 0.024(4) -0.003(3) 0.012(3) -0.007(3) N4 0.040(7) 0.061(6) 0.042(6) -0.031(5) 0.021(5) 0.004(5) O4W 0.071(8) 0.143(9) 0.101(8) 0.020(6) 0.036(6) 0.047(7) C4 0.032(7) 0.022(5) 0.053(7) 0.006(5) 0.010(5) -0.004(5) Mo5 0.0147(5) 0.0194(4) 0.0223(4) -0.0016(3) 0.0066(3) -0.0007(3) O5 0.020(4) 0.042(4) 0.033(4) 0.015(3) 0.010(3) 0.006(3) N5 0.028(5) 0.025(4) 0.023(4) 0.003(4) 0.006(4) 0.005(4) O5W 0.038(5) 0.055(4) 0.038(4) 0.006(4) 0.001(4) 0.003(4) C5 0.033(7) 0.034(6) 0.018(5) -0.005(4) 0.011(4) 0.006(5) Mo6 0.0154(5) 0.0192(4) 0.0148(4) 0.0032(3) 0.0027(3) -0.0014(3) N6 0.039(6) 0.027(5) 0.047(6) 0.008(4) 0.033(5) -0.006(4) O6 0.016(4) 0.020(3) 0.018(3) -0.001(3) 0.003(3) -0.002(3) O6W 0.058(6) 0.044(4) 0.074(6) -0.034(4) 0.017(4) -0.008(4) C6 0.017(6) 0.027(5) 0.026(5) 0.004(4) 0.003(4) 0.003(4) Mo7 0.0166(5) 0.0229(4) 0.0180(4) -0.0036(3) 0.0059(3) -0.0052(4) N7 0.040(6) 0.024(5) 0.025(5) 0.009(4) 0.017(4) 0.005(4) O7 0.038(5) 0.026(4) 0.037(4) -0.010(3) 0.006(3) -0.005(3) C7 0.028(6) 0.031(5) 0.033(6) 0.007(5) 0.011(5) 0.022(5) N8 0.023(5) 0.027(4) 0.022(4) -0.008(3) 0.003(4) -0.006(4) O8 0.016(4) 0.046(4) 0.038(4) -0.006(3) 0.009(3) -0.013(3) C8 0.028(6) 0.041(6) 0.015(5) -0.002(4) -0.004(4) -0.003(5) N9 0.021(5) 0.033(5) 0.031(5) -0.016(4) 0.012(4) -0.011(4) O9 0.045(5) 0.058(4) 0.027(4) -0.015(3) 0.015(3) -0.027(4) C9 0.013(5) 0.028(5) 0.017(5) 0.001(4) 0.002(4) 0.005(4) O10 0.026(4) 0.022(3) 0.045(4) 0.009(3) 0.007(3) 0.008(3) N10 0.050(7) 0.016(5) 0.044(6) -0.014(4) 0.016(5) -0.010(4) C10 0.010(5) 0.024(5) 0.028(5) -0.010(4) 0.009(4) 0.000(4) O11 0.031(4) 0.022(3) 0.043(4) -0.007(3) 0.000(3) 0.003(3) C11 0.029(6) 0.020(5) 0.020(5) 0.004(4) 0.006(4) 0.004(4) N11 0.018(5) 0.027(4) 0.030(5) 0.010(4) 0.010(4) 0.002(4) O12 0.019(4) 0.027(3) 0.025(3) 0.008(3) 0.006(3) 0.007(3) C12 0.027(6) 0.020(5) 0.021(5) 0.002(4) 0.003(4) -0.004(4) N12 0.020(5) 0.020(4) 0.020(4) 0.003(3) 0.005(3) -0.004(3) O13 0.024(4) 0.030(3) 0.021(3) 0.001(3) 0.008(3) 0.001(3) C13 0.044(8) 0.019(5) 0.036(6) 0.000(5) 0.006(5) -0.004(5) O14 0.046(5) 0.026(4) 0.042(4) 0.007(3) 0.008(4) -0.004(3) C14 0.022(6) 0.031(5) 0.026(5) -0.008(4) 0.001(4) -0.003(5) O15 0.021(4) 0.030(3) 0.023(3) -0.004(3) 0.011(3) -0.004(3) C15 0.039(7) 0.015(5) 0.025(5) -0.004(4) 0.001(5) 0.006(5) O16 0.042(5) 0.050(4) 0.019(4) -0.008(3) 0.015(3) -0.019(4) C16 0.027(6) 0.016(5) 0.029(6) -0.001(4) 0.009(5) -0.005(4) O17 0.038(5) 0.031(4) 0.028(4) 0.012(3) 0.002(3) 0.014(3) C17 0.025(6) 0.032(6) 0.043(6) 0.005(5) 0.006(5) -0.007(5) O18 0.022(4) 0.027(3) 0.027(4) -0.001(3) 0.005(3) -0.011(3) C18 0.026(6) 0.020(5) 0.022(5) -0.003(4) 0.003(4) 0.002(4) O19 0.023(4) 0.022(3) 0.019(3) 0.000(3) 0.005(3) -0.009(3) C19 0.044(7) 0.030(6) 0.019(5) 0.005(4) 0.013(5) 0.008(5) O20 0.044(5) 0.037(4) 0.023(4) -0.010(3) 0.014(3) -0.002(3) C20 0.022(6) 0.045(6) 0.029(6) 0.003(5) 0.003(5) -0.003(5) O21 0.024(4) 0.032(3) 0.015(3) -0.001(3) 0.002(3) -0.011(3) C21 0.027(6) 0.028(5) 0.031(6) 0.001(5) 0.009(5) 0.004(5) O22 0.021(4) 0.031(3) 0.014(3) -0.003(3) 0.009(3) -0.009(3) C22 0.025(7) 0.050(7) 0.041(7) -0.012(5) 0.008(5) -0.001(5) O23 0.023(4) 0.034(4) 0.023(3) -0.004(3) 0.004(3) 0.000(3) C23 0.035(7) 0.037(6) 0.018(5) 0.010(4) 0.009(5) 0.015(5) O24 0.021(4) 0.018(3) 0.017(3) -0.001(3) 0.000(3) -0.004(3) C24 0.019(6) 0.025(5) 0.018(5) 0.012(4) 0.000(4) -0.002(4) O25 0.044(5) 0.021(3) 0.044(4) 0.000(3) 0.006(4) 0.004(3) C25 0.018(6) 0.025(5) 0.033(6) 0.005(4) 0.000(5) -0.006(4) O26 0.016(4) 0.025(3) 0.033(4) 0.004(3) 0.000(3) -0.006(3) C26 0.049(8) 0.025(6) 0.037(6) -0.003(5) 0.026(5) -0.003(5) O27 0.020(4) 0.019(3) 0.015(3) 0.002(3) 0.004(3) -0.001(3) C27 0.028(6) 0.015(5) 0.025(5) -0.002(4) -0.001(5) -0.007(4) C28 0.021(6) 0.022(5) 0.027(5) -0.006(4) 0.010(4) -0.007(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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 O8 Mo1 O7 106.1(3) . . O8 Mo1 O22 103.6(3) . . O7 Mo1 O22 96.2(3) . . O8 Mo1 O23 104.1(3) . . O7 Mo1 O23 97.6(3) . . O22 Mo1 O23 144.0(2) . . O8 Mo1 O18 89.9(3) . . O7 Mo1 O18 164.0(3) . . O22 Mo1 O18 78.6(2) . . O23 Mo1 O18 79.0(2) . . N3 Co1 N1 98.3(3) . . N3 Co1 O1W 93.4(3) . . N1 Co1 O1W 96.4(3) . . N3 Co1 O1 165.8(3) . . N1 Co1 O1 77.6(2) . . O1W Co1 O1 100.5(3) . . N3 Co1 O12 99.6(3) . . N1 Co1 O12 161.2(3) . . O1W Co1 O12 88.1(2) . . O1 Co1 O12 83.6(2) . . N3 Co1 O2 78.3(3) . . N1 Co1 O2 88.9(3) . . O1W Co1 O2 170.8(3) . . O1 Co1 O2 88.0(2) . . O12 Co1 O2 89.3(2) . . C1 O1 Co1 115.7(5) . . C2 N1 C12 104.7(7) . . C2 N1 Co1 141.0(6) . . C12 N1 Co1 113.5(5) . . O1 C1 N7 122.4(8) . 1_455 O1 C1 C12 118.6(8) . . N7 C1 C12 119.1(8) 1_455 . O20 Mo2 O25 104.4(3) . . O20 Mo2 O23 100.6(3) . . O25 Mo2 O23 102.6(3) . . O20 Mo2 O27 99.6(3) . . O25 Mo2 O27 99.1(3) . . O23 Mo2 O27 145.6(2) . . O20 Mo2 O24 159.9(2) . . O25 Mo2 O24 95.4(2) . . O23 Mo2 O24 78.5(2) . . O27 Mo2 O24 73.0(2) . . O20 Mo2 O3 88.7(2) . . O25 Mo2 O3 164.5(2) . . O23 Mo2 O3 82.6(2) . . O27 Mo2 O3 70.2(2) . . O24 Mo2 O3 71.16(17) . . O20 Mo2 Mo3 135.4(2) . . O25 Mo2 Mo3 85.6(2) . . O23 Mo2 Mo3 119.85(16) . . O27 Mo2 Mo3 35.91(14) . . O24 Mo2 Mo3 41.35(14) . . O3 Mo2 Mo3 79.23(13) . . O5W Co2 N12 97.8(3) . . O5W Co2 N5 96.0(3) . . N12 Co2 N5 106.0(3) . . O5W Co2 O6W 91.0(3) . . N12 Co2 O6W 160.0(3) . . N5 Co2 O6W 90.8(3) . . O5W Co2 O5 173.9(3) . . N12 Co2 O5 87.1(3) . . N5 Co2 O5 79.1(3) . . O6W Co2 O5 85.5(3) . . O5W Co2 O4 93.9(3) . . N12 Co2 O4 76.7(2) . . N5 Co2 O4 169.2(3) . . O6W Co2 O4 84.8(3) . . O5 Co2 O4 90.7(2) . . C27 O2 Co1 115.3(5) . . C2 N2 C19 108.0(8) . . N1 C2 N2 111.5(8) . . O17 Mo3 O26 103.3(3) . . O17 Mo3 O21 102.4(3) . . O26 Mo3 O21 96.0(2) . . O17 Mo3 O27 96.6(2) . . O26 Mo3 O27 98.5(2) . . O21 Mo3 O27 152.6(2) . . O17 Mo3 O24 107.3(3) . . O26 Mo3 O24 149.4(2) . . O21 Mo3 O24 78.2(2) . . O27 Mo3 O24 77.4(2) . . O17 Mo3 O6 169.0(2) . . O26 Mo3 O6 74.6(2) . . O21 Mo3 O6 88.5(2) . . O27 Mo3 O6 73.31(19) . . O24 Mo3 O6 75.19(19) . . O17 Mo3 Mo2 90.2(2) . . O26 Mo3 Mo2 134.57(18) . . O21 Mo3 Mo2 123.43(18) . . O27 Mo3 Mo2 36.29(16) . . O24 Mo3 Mo2 45.63(14) . . O6 Mo3 Mo2 84.09(12) . . C3 N3 C10 103.8(8) . . C3 N3 Co1 142.1(8) . . C10 N3 Co1 114.0(5) . . Mo6 O3 Mo5 109.3(2) . . Mo6 O3 Mo2 104.2(2) . . Mo5 O3 Mo2 108.8(2) . . N4 C3 N3 111.7(9) . . O9 Mo4 O14 104.4(3) . . O9 Mo4 O22 100.7(3) . . O14 Mo4 O22 97.6(3) . . O9 Mo4 O21 103.0(3) . . O14 Mo4 O21 97.5(3) . . O22 Mo4 O21 147.7(2) . . O9 Mo4 O15 89.0(3) . . O14 Mo4 O15 166.6(2) . . O22 Mo4 O15 79.4(2) . . O21 Mo4 O15 79.4(2) . . O9 Mo4 O24 159.6(3) . . O14 Mo4 O24 95.9(2) . . O22 Mo4 O24 78.1(2) . . O21 Mo4 O24 72.1(2) . . O15 Mo4 O24 70.67(18) . . C24 O4 Co2 114.0(5) . . C3 N4 C22 110.2(8) . . N6 C4 C16 103.8(9) . . O10 Mo5 O15 104.7(3) . . O10 Mo5 O18 103.8(3) . . O15 Mo5 O18 101.1(3) . . O10 Mo5 O3 100.9(2) . . O15 Mo5 O3 149.8(2) . . O18 Mo5 O3 88.0(2) . . O10 Mo5 O6 97.2(3) . . O15 Mo5 O6 88.3(2) . . O18 Mo5 O6 153.8(2) . . O3 Mo5 O6 72.7(2) . . O10 Mo5 O24 172.7(3) . . O15 Mo5 O24 78.2(2) . . O18 Mo5 O24 82.0(2) . . O3 Mo5 O24 74.64(19) . . O6 Mo5 O24 76.03(19) . . C15 O5 Co2 113.3(5) . . C13 N5 C16 104.4(8) . . C13 N5 Co2 143.0(7) . . C16 N5 Co2 112.5(6) . . C23 C5 C7 120.5(8) . . O13 Mo6 O12 105.4(3) . . O13 Mo6 O3 105.2(2) . . O12 Mo6 O3 99.0(3) . . O13 Mo6 O19 98.6(3) . 3_645 O12 Mo6 O19 97.5(3) . 3_645 O3 Mo6 O19 146.1(2) . 3_645 O13 Mo6 O6 155.8(2) . . O12 Mo6 O6 98.4(2) . . O3 Mo6 O6 74.7(2) . . O19 Mo6 O6 73.7(2) 3_645 . O13 Mo6 O27 85.5(2) . . O12 Mo6 O27 168.2(2) . . O3 Mo6 O27 73.4(2) . . O19 Mo6 O27 84.9(2) 3_645 . O6 Mo6 O27 71.15(18) . . C13 N6 C4 109.6(8) . . Mo7 O6 Mo5 146.1(3) . . Mo7 O6 Mo6 104.5(2) . . Mo5 O6 Mo6 96.7(2) . . Mo7 O6 Mo3 98.6(2) . . Mo5 O6 Mo3 102.9(2) . . Mo6 O6 Mo3 101.1(2) . . C28 C6 N8 123.9(8) . . C28 C6 C8 119.0(8) . . N8 C6 C8 117.1(8) . . O16 Mo7 O11 103.3(3) . . O16 Mo7 O19 104.1(3) . . O11 Mo7 O19 101.7(3) . . O16 Mo7 O6 102.9(3) . . O11 Mo7 O6 97.4(3) . . O19 Mo7 O6 142.1(2) . . O16 Mo7 O19 160.8(3) . 3_645 O11 Mo7 O19 95.9(2) . 3_645 O19 Mo7 O19 73.1(2) . 3_645 O6 Mo7 O19 72.6(2) . 3_645 O16 Mo7 O26 87.6(3) . . O11 Mo7 O26 167.4(2) . . O19 Mo7 O26 81.4(2) . . O6 Mo7 O26 73.8(2) . . O19 Mo7 O26 73.18(19) 3_645 . C1 N7 C9 127.7(8) 1_655 . C11 C7 C5 118.7(8) . . C24 N8 C6 128.8(7) . . C20 C8 C6 119.8(8) . . C27 N9 C14 125.3(8) . . C23 C9 C21 118.6(8) . . C23 C9 N7 117.6(8) . . C21 C9 N7 123.8(8) . . C26 N10 C17 107.9(8) . . C22 C10 N3 111.4(8) . . C22 C10 C27 133.2(9) . . N3 C10 C27 115.3(8) . . C7 C11 C21 121.6(8) . . C7 C11 N11 122.7(8) . . C21 C11 N11 115.7(8) . . C15 N11 C11 127.0(8) . . Mo6 O12 Co1 163.4(3) . . C19 C12 N1 110.5(8) . . C19 C12 C1 135.2(8) . . N1 C12 C1 114.3(7) . . C17 N12 C18 106.2(7) . . C17 N12 Co2 138.0(6) . . C18 N12 Co2 115.6(5) . . N5 C13 N6 110.6(9) . . C25 C14 C28 121.8(8) . . C25 C14 N9 121.7(8) . . C28 C14 N9 116.5(8) . . Mo5 O15 Mo4 115.3(3) . . O5 C15 N11 123.3(8) . . O5 C15 C16 118.7(8) . . N11 C15 C16 118.0(9) . . C4 C16 N5 111.5(8) . . C4 C16 C15 132.4(10) . . N5 C16 C15 116.1(9) . . N12 C17 N10 110.2(8) . . Mo5 O18 Mo1 117.2(3) . . C26 C18 N12 109.4(8) . . C26 C18 C24 134.5(9) . . N12 C18 C24 116.0(7) . . Mo7 O19 Mo6 149.7(3) . 3_645 Mo7 O19 Mo7 106.9(2) . 3_645 Mo6 O19 Mo7 103.2(2) 3_645 3_645 C12 C19 N2 105.3(8) . . C25 C20 C8 121.0(9) . . Mo3 O21 Mo4 114.4(3) . . C11 C21 C9 119.8(8) . . Mo1 O22 Mo4 117.6(3) . . C10 C22 N4 102.9(9) . . Mo2 O23 Mo1 119.3(3) . . C5 C23 C9 120.7(8) . . Mo3 O24 Mo2 93.0(2) . . Mo3 O24 Mo4 92.81(19) . . Mo2 O24 Mo4 160.5(2) . . Mo3 O24 Mo5 104.6(2) . . Mo2 O24 Mo5 103.08(19) . . Mo4 O24 Mo5 93.39(19) . . O4 C24 N8 124.6(8) . . O4 C24 C18 117.0(7) . . N8 C24 C18 118.3(8) . . C14 C25 C20 118.4(9) . . Mo3 O26 Mo7 110.8(3) . . N10 C26 C18 106.3(8) . . Mo3 O27 Mo2 107.8(2) . . Mo3 O27 Mo6 112.9(2) . . Mo2 O27 Mo6 102.9(2) . . O2 C27 N9 124.3(8) . . O2 C27 C10 117.0(8) . . N9 C27 C10 118.6(9) . . C6 C28 C14 119.9(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mo1 O8 1.719(6) . Mo1 O7 1.719(6) . Mo1 O22 1.884(5) . Mo1 O23 1.913(6) . Mo1 O18 2.254(5) . Co1 N3 2.049(8) . Co1 N1 2.094(7) . Co1 O1W 2.103(6) . Co1 O1 2.112(6) . Co1 O12 2.123(5) . Co1 O2 2.128(6) . O1 C1 1.243(9) . N1 C2 1.310(10) . N1 C12 1.376(10) . C1 N7 1.345(11) 1_455 C1 C12 1.470(11) . Mo2 O20 1.687(6) . Mo2 O25 1.697(6) . Mo2 O23 1.906(6) . Mo2 O27 1.996(5) . Mo2 O24 2.299(5) . Mo2 O3 2.406(5) . Mo2 Mo3 3.2110(11) . Co2 O5W 2.066(7) . Co2 N12 2.067(7) . Co2 N5 2.074(8) . Co2 O6W 2.132(6) . Co2 O5 2.134(6) . Co2 O4 2.207(6) . O2 C27 1.261(10) . N2 C2 1.335(10) . N2 C19 1.359(11) . Mo3 O17 1.697(6) . Mo3 O26 1.755(6) . Mo3 O21 1.889(5) . Mo3 O27 1.978(5) . Mo3 O24 2.124(6) . Mo3 O6 2.438(5) . N3 C3 1.328(11) . N3 C10 1.387(11) . O3 Mo6 1.885(6) . O3 Mo5 2.108(5) . C3 N4 1.312(13) . Mo4 O9 1.687(6) . Mo4 O14 1.705(6) . Mo4 O22 1.938(6) . Mo4 O21 1.954(6) . Mo4 O15 2.285(6) . Mo4 O24 2.330(5) . O4 C24 1.262(9) . N4 C22 1.376(11) . C4 N6 1.348(11) . C4 C16 1.362(12) . Mo5 O10 1.689(5) . Mo5 O15 1.772(5) . Mo5 O18 1.793(6) . Mo5 O6 2.131(6) . Mo5 O24 2.394(5) . O5 C15 1.256(11) . N5 C13 1.318(10) . N5 C16 1.370(11) . C5 C23 1.384(11) . C5 C7 1.385(11) . Mo6 O13 1.700(5) . Mo6 O12 1.711(5) . Mo6 O19 1.981(6) 3_645 Mo6 O6 2.229(5) . Mo6 O27 2.344(5) . N6 C13 1.343(12) . O6 Mo7 1.988(5) . C6 C28 1.369(11) . C6 N8 1.410(10) . C6 C8 1.415(12) . Mo7 O16 1.690(5) . Mo7 O11 1.700(6) . Mo7 O19 1.938(6) . Mo7 O19 2.271(5) 3_645 Mo7 O26 2.318(6) . N7 C1 1.345(11) 1_655 N7 C9 1.414(11) . C7 C11 1.367(11) . N8 C24 1.328(10) . C8 C20 1.381(12) . N9 C27 1.330(11) . N9 C14 1.431(10) . C9 C23 1.386(11) . C9 C21 1.393(11) . N10 C26 1.341(11) . N10 C17 1.346(11) . C10 C22 1.373(12) . C10 C27 1.468(11) . C11 C21 1.383(11) . C11 N11 1.428(10) . N11 C15 1.339(11) . C12 C19 1.347(11) . N12 C17 1.302(10) . N12 C18 1.363(10) . C14 C25 1.377(12) . C14 C28 1.389(11) . C15 C16 1.471(12) . C18 C26 1.344(11) . C18 C24 1.479(11) . O19 Mo6 1.981(6) 3_645 O19 Mo7 2.271(5) 3_645 C20 C25 1.380(11) .