#------------------------------------------------------------------------------ #$Date: 2019-05-21 04:39:05 +0300 (Tue, 21 May 2019) $ #$Revision: 215340 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700037.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_7700037 loop_ _publ_author_name 'Wei, Xiao-Qin' 'Wang, Kang-Jie' 'Wu, Dongqing' 'Shao, Dong' 'Shi, Le' 'Shen, Fuxing' 'Wei, Haiyan' 'Wang, Xin-Yi' _publ_section_title ; Two three-dimensional [MoӀӀӀ(CN)7]4---based magnets showing new topologies and ferrimagnetic ordering below 80 K ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT01290G _journal_year 2019 _chemical_formula_sum 'C12 H13 Mn2 Mo N8 O2' _chemical_formula_weight 507.12 _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_block_doi 10.5517/ccdc.csd.cc21q99d _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-05-13 deposited with the CCDC. 2019-05-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.805(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.0369(19) _cell_length_b 16.263(4) _cell_length_c 13.159(3) _cell_measurement_reflns_used 8902 _cell_measurement_temperature 153 _cell_measurement_theta_max 31.39 _cell_measurement_theta_min 2.50 _cell_volume 1885.8(7) _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-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 153 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.924 _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 0.0385 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.924 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 20815 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.924 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.572 _diffrn_reflns_theta_min 2.022 _exptl_absorpt_coefficient_mu 1.996 _exptl_absorpt_correction_T_max 0.3383 _exptl_absorpt_correction_T_min 0.2039 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.786 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 996 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 0.697 _refine_diff_density_min -0.733 _refine_diff_density_rms 0.093 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 229 _refine_ls_number_reflns 5841 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0282 _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^)+(0.0303P)^2^+1.1056P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0690 _refine_ls_wR_factor_ref 0.0711 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5200 _reflns_number_total 5841 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01290g2.cif _cod_data_source_block MnMoDEF _cod_database_code 7700037 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.635 _shelx_estimated_absorpt_t_max 0.754 _shelx_res_file ; TITL a in P2(1)/n E:\18681~1.MYP\44F14~1.MOM\dat\crystal\201702~1\work\a.res created by SHELXL-2018/3 at 11:00:57 on 17-Apr-2019 CELL 0.71073 9.0369 16.2631 13.1586 90.000 102.805 90.000 ZERR 4.0000 0.0019 0.0035 0.0028 0.000 0.003 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O MN MO UNIT 48 52 32 8 8 4 MERG 2 FMAP 2 GRID PLAN 20 TEMP 23 SIZE 0.15 0.25 0.2 BOND DFIX 0.96 C8 H8 L.S. 10 ACTA WGHT 0.030300 1.105600 FVAR 0.29807 MO1 6 0.657586 0.139876 0.278381 11.00000 0.01275 0.01793 = 0.01576 -0.00110 0.00414 -0.00049 MN2 5 0.229782 0.135767 0.497305 11.00000 0.01548 0.02388 = 0.01973 -0.00040 0.00434 0.00235 MN1 5 0.853381 -0.073982 0.012285 11.00000 0.01650 0.02038 = 0.01845 -0.00019 0.00306 -0.00053 N2 3 0.395377 0.139934 0.413041 11.00000 0.03826 0.04924 = 0.04769 0.00587 0.02780 0.00520 N8 3 0.750935 0.094978 -0.224445 11.00000 0.03881 0.04841 = 0.03479 0.00990 -0.00318 -0.00261 O1 4 0.904338 0.033845 -0.085728 11.00000 0.02258 0.04186 = 0.02612 0.00935 0.00063 -0.00216 C2 1 0.489811 0.139074 0.366760 11.00000 0.02742 0.03486 = 0.03149 0.00012 0.01316 -0.00078 C1 1 0.740439 0.056012 0.174143 11.00000 0.01974 0.02514 = 0.02378 -0.00031 0.00598 0.00151 N1 3 0.781244 0.013683 0.116142 11.00000 0.02997 0.03199 = 0.03127 -0.00543 0.01293 0.00146 C6 1 0.454966 0.114229 0.164076 11.00000 0.02020 0.03373 = 0.02514 -0.00135 0.00533 -0.00106 C8 1 0.851533 0.040266 -0.182179 11.00000 0.03270 0.04700 = 0.03038 0.00329 0.00309 -0.00139 AFIX 3 H8 2 0.876513 0.006136 -0.239159 11.00000 0.04556 AFIX 0 C5 1 0.705348 0.223167 0.161851 11.00000 0.02578 0.02599 = 0.02346 -0.00122 0.00449 -0.00013 C3 1 0.689998 0.027892 0.364951 11.00000 0.02641 0.02859 = 0.03067 0.00368 0.00998 0.00116 C7 1 0.650732 0.258392 0.347747 11.00000 0.02829 0.02754 = 0.03023 -0.00550 0.01159 -0.00268 C9 1 0.706699 0.101394 -0.338893 11.00000 0.07236 0.07479 = 0.03493 0.01417 -0.01940 -0.01384 AFIX 23 H9A 2 0.599970 0.115547 -0.359542 11.00000 -1.20000 H9B 2 0.720844 0.048518 -0.369506 11.00000 -1.20000 AFIX 0 C4 1 0.893855 0.146032 0.356001 11.00000 0.02197 0.02776 = 0.03184 -0.00020 0.00016 -0.00075 N3 3 0.719474 -0.031140 0.414005 11.00000 0.04588 0.03453 = 0.04218 0.01353 0.01475 0.00599 C11 1 0.690055 0.154892 -0.158880 11.00000 0.05634 0.04690 = 0.06682 -0.00153 -0.00118 0.01157 AFIX 23 H11A 2 0.679307 0.208204 -0.192776 11.00000 -1.20000 H11B 2 0.761169 0.160606 -0.092234 11.00000 -1.20000 AFIX 0 C12 1 0.536512 0.127384 -0.140959 11.00000 0.08009 0.07633 = 0.11974 -0.01343 0.04391 0.00724 AFIX 137 H12A 2 0.465263 0.123083 -0.206737 11.00000 -1.50000 H12B 2 0.500527 0.166937 -0.097937 11.00000 -1.50000 H12C 2 0.547098 0.074817 -0.106922 11.00000 -1.50000 AFIX 0 N5 3 0.733435 0.267249 0.100157 11.00000 0.04676 0.03247 = 0.03186 0.00836 0.01402 -0.00135 N4 3 1.019708 0.142574 0.397561 11.00000 0.02321 0.04790 = 0.04579 0.00006 -0.00567 -0.00036 N6 3 0.348921 0.098401 0.100420 11.00000 0.02361 0.04765 = 0.03161 -0.00428 -0.00292 -0.00485 N7 3 0.644889 0.321838 0.386959 11.00000 0.04504 0.03028 = 0.04370 -0.01198 0.01570 -0.00172 C10 1 0.798666 0.165236 -0.379592 11.00000 0.11934 0.12906 = 0.04907 0.03521 -0.00248 -0.04413 AFIX 137 H10A 2 0.792489 0.216476 -0.344547 11.00000 -1.50000 H10B 2 0.759704 0.172258 -0.453098 11.00000 -1.50000 H10C 2 0.902627 0.147809 -0.367162 11.00000 -1.50000 AFIX 0 O2 4 0.973281 -0.151681 -0.087712 11.00000 0.04547 0.05897 = 0.08042 -0.01905 0.03530 0.00087 AFIX 3 H2A 2 0.994731 -0.113421 -0.126052 11.00000 -1.20000 H2B 2 1.063121 -0.167881 -0.061702 11.00000 -1.20000 AFIX 0 HKLF 4 REM a in P2(1)/n REM wR2 = 0.0711, GooF = S = 1.038, Restrained GooF = 1.039 for all data REM R1 = 0.0282 for 5200 Fo > 4sig(Fo) and 0.0329 for all 5841 data REM 229 parameters refined using 1 restraints END WGHT 0.0303 1.1055 REM Highest difference peak 0.697, deepest hole -0.733, 1-sigma level 0.093 Q1 1 0.6949 0.1734 0.2439 11.00000 0.05 0.70 Q2 1 0.6184 0.1751 0.3067 11.00000 0.05 0.69 Q3 1 0.6171 0.1058 0.3065 11.00000 0.05 0.67 Q4 1 0.7014 0.1056 0.2470 11.00000 0.05 0.67 Q5 1 0.8810 -0.0396 -0.0205 11.00000 0.05 0.57 Q6 1 0.2543 0.1699 0.4641 11.00000 0.05 0.54 Q7 1 0.7598 0.1953 -0.0978 11.00000 0.05 0.51 Q8 1 0.8815 -0.1044 -0.0165 11.00000 0.05 0.51 Q9 1 0.9968 -0.1421 -0.0983 11.00000 0.05 0.41 Q10 1 0.8140 -0.0359 0.0463 11.00000 0.05 0.41 Q11 1 0.6847 0.2473 -0.2960 11.00000 0.05 0.41 Q12 1 0.8954 0.0062 -0.3000 11.00000 0.05 0.40 Q13 1 0.8125 -0.1089 0.0437 11.00000 0.05 0.39 Q14 1 0.1950 0.1666 0.5309 11.00000 0.05 0.39 Q15 1 0.2545 0.1016 0.4670 11.00000 0.05 0.39 Q16 1 0.8194 -0.0072 -0.2965 11.00000 0.05 0.37 Q17 1 0.7076 0.2791 0.1346 11.00000 0.05 0.37 Q18 1 0.1969 0.1021 0.5315 11.00000 0.05 0.35 Q19 1 0.6603 0.1820 0.3773 11.00000 0.05 0.33 Q20 1 0.4326 0.1108 0.3923 11.00000 0.05 0.33 ; _shelx_res_checksum 46077 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 0.65759(2) 0.13988(2) 0.27838(2) 0.01533(5) Uani 1 1 d . . Mn2 Mn 0.22978(3) 0.13577(2) 0.49731(2) 0.01963(7) Uani 1 1 d . . Mn1 Mn 0.85338(3) -0.07398(2) 0.01229(2) 0.01857(7) Uani 1 1 d . . N2 N 0.3954(3) 0.13993(14) 0.41304(18) 0.0422(5) Uani 1 1 d . . N8 N 0.7509(2) 0.09498(15) -0.22445(16) 0.0424(5) Uani 1 1 d . . O1 O 0.90434(16) 0.03384(10) -0.08573(11) 0.0309(3) Uani 1 1 d . . C2 C 0.4898(3) 0.13907(14) 0.36676(18) 0.0302(4) Uani 1 1 d . . C1 C 0.7404(2) 0.05601(13) 0.17414(15) 0.0227(4) Uani 1 1 d . . N1 N 0.7812(2) 0.01368(12) 0.11614(14) 0.0301(4) Uani 1 1 d . . C6 C 0.4550(2) 0.11423(14) 0.16408(15) 0.0263(4) Uani 1 1 d . . C8 C 0.8515(3) 0.04027(17) -0.18218(18) 0.0373(5) Uani 1 1 d D . H8 H 0.876513 0.006136 -0.239159 0.046(8) Uiso 1 1 d DR . C5 C 0.7053(2) 0.22317(13) 0.16185(15) 0.0252(4) Uani 1 1 d . . C3 C 0.6900(2) 0.02789(14) 0.36495(16) 0.0280(4) Uani 1 1 d . . C7 C 0.6507(2) 0.25839(14) 0.34775(16) 0.0279(4) Uani 1 1 d . . C9 C 0.7067(4) 0.1014(2) -0.3389(2) 0.0656(10) Uani 1 1 d . . H9A H 0.599970 0.115547 -0.359542 0.079 Uiso 1 1 calc R U H9B H 0.720844 0.048518 -0.369506 0.079 Uiso 1 1 calc R U C4 C 0.8939(2) 0.14603(13) 0.35600(17) 0.0281(4) Uani 1 1 d . . N3 N 0.7195(3) -0.03114(13) 0.41400(17) 0.0401(5) Uani 1 1 d . . C11 C 0.6901(4) 0.1549(2) -0.1589(3) 0.0590(8) Uani 1 1 d . . H11A H 0.679307 0.208204 -0.192776 0.071 Uiso 1 1 calc R U H11B H 0.761169 0.160606 -0.092234 0.071 Uiso 1 1 calc R U C12 C 0.5365(5) 0.1274(3) -0.1410(4) 0.0887(14) Uani 1 1 d . . H12A H 0.465263 0.123083 -0.206737 0.133 Uiso 1 1 calc R U H12B H 0.500527 0.166937 -0.097937 0.133 Uiso 1 1 calc R U H12C H 0.547098 0.074817 -0.106922 0.133 Uiso 1 1 calc R U N5 N 0.7334(2) 0.26725(13) 0.10016(15) 0.0362(4) Uani 1 1 d . . N4 N 1.0197(2) 0.14257(13) 0.39756(18) 0.0410(5) Uani 1 1 d . . N6 N 0.3489(2) 0.09840(14) 0.10042(15) 0.0357(4) Uani 1 1 d . . N7 N 0.6449(2) 0.32184(13) 0.38696(17) 0.0388(5) Uani 1 1 d . . C10 C 0.7987(6) 0.1652(3) -0.3796(3) 0.1024(17) Uani 1 1 d . . H10A H 0.792489 0.216476 -0.344547 0.154 Uiso 1 1 calc R U H10B H 0.759704 0.172258 -0.453098 0.154 Uiso 1 1 calc R U H10C H 0.902627 0.147809 -0.367162 0.154 Uiso 1 1 calc R U O2 O 0.9733(3) -0.15168(14) -0.0877(2) 0.0583(6) Uani 1 1 d . . H2A H 0.994731 -0.113421 -0.126052 0.070 Uiso 1 1 d R U H2B H 1.063121 -0.167881 -0.061702 0.070 Uiso 1 1 d 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 0.01275(7) 0.01793(9) 0.01576(7) -0.00110(5) 0.00414(5) -0.00049(5) Mn2 0.01548(12) 0.02388(16) 0.01973(13) -0.00040(10) 0.00434(9) 0.00235(10) Mn1 0.01650(12) 0.02038(15) 0.01845(12) -0.00019(10) 0.00306(9) -0.00053(10) N2 0.0383(11) 0.0492(14) 0.0477(12) 0.0059(10) 0.0278(10) 0.0052(9) N8 0.0388(11) 0.0484(13) 0.0348(10) 0.0099(9) -0.0032(8) -0.0026(9) O1 0.0226(7) 0.0419(9) 0.0261(7) 0.0093(6) 0.0006(5) -0.0022(6) C2 0.0274(10) 0.0349(12) 0.0315(10) 0.0001(8) 0.0132(8) -0.0008(8) C1 0.0197(8) 0.0251(10) 0.0238(8) -0.0003(7) 0.0060(6) 0.0015(7) N1 0.0300(9) 0.0320(10) 0.0313(9) -0.0054(7) 0.0129(7) 0.0015(7) C6 0.0202(8) 0.0337(11) 0.0251(9) -0.0014(8) 0.0053(7) -0.0011(8) C8 0.0327(11) 0.0470(15) 0.0304(10) 0.0033(10) 0.0031(8) -0.0014(10) C5 0.0258(9) 0.0260(10) 0.0235(8) -0.0012(7) 0.0045(7) -0.0001(7) C3 0.0264(9) 0.0286(11) 0.0307(10) 0.0037(8) 0.0100(7) 0.0012(8) C7 0.0283(10) 0.0275(11) 0.0302(10) -0.0055(8) 0.0116(8) -0.0027(8) C9 0.072(2) 0.075(2) 0.0349(14) 0.0142(15) -0.0194(14) -0.0138(18) C4 0.0220(9) 0.0278(11) 0.0318(10) -0.0002(8) 0.0002(7) -0.0007(8) N3 0.0459(12) 0.0345(11) 0.0422(11) 0.0135(9) 0.0147(9) 0.0060(9) C11 0.0563(18) 0.0469(18) 0.067(2) -0.0015(15) -0.0012(15) 0.0116(14) C12 0.080(3) 0.076(3) 0.120(4) -0.013(3) 0.044(3) 0.007(2) N5 0.0468(11) 0.0325(11) 0.0319(9) 0.0084(8) 0.0140(8) -0.0014(9) N4 0.0232(9) 0.0479(14) 0.0458(12) 0.0001(10) -0.0057(8) -0.0004(8) N6 0.0236(8) 0.0476(12) 0.0316(9) -0.0043(9) -0.0029(7) -0.0049(8) N7 0.0450(11) 0.0303(11) 0.0437(11) -0.0120(9) 0.0157(9) -0.0017(9) C10 0.119(4) 0.129(4) 0.049(2) 0.035(2) -0.002(2) -0.044(3) O2 0.0455(11) 0.0590(14) 0.0804(15) -0.0191(12) 0.0353(11) 0.0009(10) 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' Mn Mn 0.3368 0.7283 '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 C2 Mo1 C3 74.35(8) . . C2 Mo1 C6 77.17(9) . . C3 Mo1 C6 101.77(8) . . C2 Mo1 C7 71.18(8) . . C3 Mo1 C7 123.69(9) . . C6 Mo1 C7 112.01(8) . . C2 Mo1 C4 119.84(9) . . C3 Mo1 C4 77.42(8) . . C6 Mo1 C4 161.22(8) . . C7 Mo1 C4 82.84(8) . . C2 Mo1 C5 132.66(8) . . C3 Mo1 C5 152.74(8) . . C6 Mo1 C5 84.12(8) . . C7 Mo1 C5 76.53(8) . . C4 Mo1 C5 88.54(8) . . C2 Mo1 C1 137.14(8) . . C3 Mo1 C1 77.08(8) . . C6 Mo1 C1 78.19(8) . . C7 Mo1 C1 151.41(8) . . C4 Mo1 C1 83.39(8) . . C5 Mo1 C1 78.19(8) . . N2 Mn2 N3 103.67(9) . 3_656 N2 Mn2 N4 109.50(10) . 1_455 N3 Mn2 N4 117.68(9) 3_656 1_455 N2 Mn2 N5 114.81(9) . 4_566 N3 Mn2 N5 106.83(9) 3_656 4_566 N4 Mn2 N5 104.73(9) 1_455 4_566 N6 Mn1 N7 99.85(9) 3_655 2_645 N6 Mn1 N1 103.32(8) 3_655 . N7 Mn1 N1 95.25(8) 2_645 . N6 Mn1 O2 86.48(9) 3_655 . N7 Mn1 O2 88.83(9) 2_645 . N1 Mn1 O2 168.53(8) . . N6 Mn1 O1 89.96(7) 3_655 . N7 Mn1 O1 168.24(7) 2_645 . N1 Mn1 O1 88.71(7) . . O2 Mn1 O1 85.30(8) . . N6 Mn1 O1 161.16(7) 3_655 3_755 N7 Mn1 O1 95.11(7) 2_645 3_755 N1 Mn1 O1 86.53(7) . 3_755 O2 Mn1 O1 82.42(7) . 3_755 O1 Mn1 O1 74.04(6) . 3_755 C2 N2 Mn2 177.3(2) . . C8 N8 C9 119.3(3) . . C8 N8 C11 120.8(2) . . C9 N8 C11 119.7(3) . . C8 O1 Mn1 123.71(16) . . C8 O1 Mn1 121.14(14) . 3_755 Mn1 O1 Mn1 105.96(6) . 3_755 N2 C2 Mo1 178.1(2) . . N1 C1 Mo1 177.38(18) . . C1 N1 Mn1 175.84(18) . . N6 C6 Mo1 177.3(2) . . O1 C8 N8 124.0(2) . . N5 C5 Mo1 178.82(19) . . N3 C3 Mo1 174.6(2) . . N7 C7 Mo1 178.31(19) . . N8 C9 C10 111.6(3) . . N4 C4 Mo1 174.5(2) . . C3 N3 Mn2 179.2(2) . 3_656 N8 C11 C12 111.4(3) . . C5 N5 Mn2 163.43(19) . 4_665 C4 N4 Mn2 169.2(2) . 1_655 C6 N6 Mn1 176.7(2) . 3_655 C7 N7 Mn1 168.7(2) . 2_655 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mo1 C2 2.105(2) . Mo1 C3 2.134(2) . Mo1 C6 2.137(2) . Mo1 C7 2.139(2) . Mo1 C4 2.155(2) . Mo1 C5 2.160(2) . Mo1 C1 2.181(2) . Mn2 N2 2.052(2) . Mn2 N3 2.057(2) 3_656 Mn2 N4 2.0578(19) 1_455 Mn2 N5 2.0738(19) 4_566 Mn1 N6 2.1208(18) 3_655 Mn1 N7 2.149(2) 2_645 Mn1 N1 2.1726(18) . Mn1 O2 2.2659(19) . Mn1 O1 2.2834(16) . Mn1 O1 2.2838(15) 3_755 N2 C2 1.153(3) . N8 C8 1.305(3) . N8 C9 1.474(3) . N8 C11 1.486(4) . O1 C8 1.257(3) . C1 N1 1.148(3) . C6 N6 1.153(3) . C5 N5 1.153(3) . C3 N3 1.155(3) . C7 N7 1.160(3) . C9 C10 1.501(5) . C4 N4 1.149(3) . C11 C12 1.525(5) .