#------------------------------------------------------------------------------ #$Date: 2019-05-21 04:39:05 +0300 (Tue, 21 May 2019) $ #$Revision: 215340 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700036.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_7700036 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 'C11 H17 Mn2 Mo N8 O5' _chemical_formula_weight 547.15 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_block_doi 10.5517/ccdc.csd.cc21q98c _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 93.206(11) _cell_angle_beta 92.618(11) _cell_angle_gamma 107.265(10) _cell_formula_units_Z 2 _cell_length_a 7.961(6) _cell_length_b 8.932(6) _cell_length_c 14.020(10) _cell_measurement_reflns_used 905 _cell_measurement_temperature 153 _cell_measurement_theta_max 22.17 _cell_measurement_theta_min 2.72 _cell_volume 948.5(12) _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 0.973 _diffrn_measured_fraction_theta_max 0.972 _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 0.0523 _diffrn_reflns_av_unetI/netI 0.1121 _diffrn_reflns_Laue_measured_fraction_full 0.973 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4486 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.499 _diffrn_reflns_theta_min 1.458 _exptl_absorpt_coefficient_mu 2.002 _exptl_absorpt_correction_T_max 0.3334 _exptl_absorpt_correction_T_min 0.2538 _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 1.916 _exptl_crystal_density_method 'not measured' _exptl_crystal_description foliated _exptl_crystal_F_000 542 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.178 _refine_diff_density_min -1.138 _refine_diff_density_rms 0.181 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 259 _refine_ls_number_reflns 3442 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.1011 _refine_ls_R_factor_gt 0.0633 _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^)+(0.0764P)^2^+0.7414P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1504 _refine_ls_wR_factor_ref 0.1723 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2291 _reflns_number_total 3442 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01290g2.cif _cod_data_source_block MnMoDMF _cod_database_code 7700036 _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 0.690 _shelx_estimated_absorpt_t_max 0.825 _exptl_absorpt_special_details 'SADABS: Bruker, 2000' _shelx_res_file ; TITL a_a.res in P-1 zy.res created by SHELXL-2018/3 at 12:48:07 on 18-Apr-2019 CELL 0.71073 7.9612 8.9318 14.0202 93.206 92.618 107.265 ZERR 2 0.0057 0.0064 0.0101 0.011 0.011 0.01 LATT 1 SFAC C H N O Mn Mo UNIT 22 34 16 10 4 2 MERG 2 omit -4 1 1 omit 8 2 4 omit -8 3 0 omit 0 -8 7 omit 9 -1 2 omit 8 2 3 OMIT -3.00 51.00 L.S. 50 ACTA BOND $H FMAP 2 PLAN 50 eqiv $1 x, 1+y, z GRID SIZE 0.1 0.2 0.15 DFIX 1 C8 H8 TEMP 23 WGHT 0.076400 0.741400 FVAR 0.50416 0.46504 MO1 6 0.310297 0.651964 0.759767 11.00000 0.01498 0.01492 = 0.02337 -0.00019 -0.00132 0.00610 MN2 5 -0.313434 0.251040 0.854631 11.00000 0.01570 0.01610 = 0.03848 0.00098 -0.00027 0.00668 MN1 5 0.844930 0.819238 0.523999 11.00000 0.02094 0.02213 = 0.03196 0.00141 0.00036 0.00728 O1 4 0.940565 1.070536 0.579443 11.00000 0.04023 0.02806 = 0.04274 0.00823 0.00591 0.01452 AFIX 3 H1A 2 0.984638 1.079849 0.636753 11.00000 -1.20000 H1B 2 0.858287 1.112749 0.577253 11.00000 -1.20000 AFIX 0 O3 4 -0.165038 0.080895 0.883862 11.00000 0.03146 0.02529 = 0.05780 0.01399 0.00475 0.01693 N8 3 -0.185860 -0.159866 0.935585 11.00000 0.05228 0.02417 = 0.03805 -0.00058 0.00845 0.01794 N2 3 -0.065453 0.402851 0.819170 11.00000 0.03329 0.03276 = 0.02492 0.00292 0.00391 0.01325 N1 3 0.623755 0.765692 0.612727 11.00000 0.02677 0.04227 = 0.04017 0.00276 0.01525 0.00548 O2 4 0.676357 0.919651 0.416776 11.00000 0.03412 0.04954 = 0.09128 0.02227 -0.01651 0.00514 AFIX 3 H2A 2 0.736275 1.013062 0.404246 11.00000 -1.50000 H2B 2 0.586420 0.933066 0.443876 11.00000 -1.50000 AFIX 0 N7 3 0.038571 0.770195 0.619242 11.00000 0.03189 0.03435 = 0.03948 -0.00057 -0.01000 0.01478 C1 1 0.524012 0.730784 0.667457 11.00000 0.02152 0.03343 = 0.02454 0.00303 0.00120 0.01588 C2 1 0.069855 0.491611 0.800474 11.00000 0.01710 0.02377 = 0.02599 0.00445 0.00192 0.01631 N4 3 0.478582 1.032223 0.809860 11.00000 0.05327 0.01186 = 0.04115 -0.00307 -0.01105 -0.00648 C4 1 0.412466 0.899144 0.793592 11.00000 0.05788 0.01777 = 0.02154 0.00004 0.00084 0.01084 C7 1 0.136017 0.736969 0.670943 11.00000 0.01701 0.01787 = 0.02618 0.00039 -0.00102 -0.00285 C8 1 -0.220000 -0.022748 0.943862 11.00000 0.02239 0.04080 = 0.05135 0.00656 0.00309 0.01948 AFIX 3 H8 2 -0.280350 -0.024728 1.005120 11.00000 -1.50000 AFIX 0 C10 1 -0.236620 -0.274666 1.008746 11.00000 0.07209 0.02987 = 0.04977 0.02158 -0.00049 -0.00325 AFIX 137 H10A 2 -0.208089 -0.221017 1.071344 11.00000 -1.50000 H10B 2 -0.173723 -0.350769 1.001692 11.00000 -1.50000 H10C 2 -0.361080 -0.326918 1.000811 11.00000 -1.50000 AFIX 0 C9 1 -0.094745 -0.203589 0.854785 11.00000 0.05644 0.03135 = 0.05529 -0.00655 0.01146 0.02145 AFIX 137 H9A 2 -0.152161 -0.189381 0.795755 11.00000 -1.50000 H9B 2 -0.098145 -0.311722 0.856650 11.00000 -1.50000 H9C 2 0.025646 -0.138252 0.859120 11.00000 -1.50000 AFIX 0 C5 1 0.459940 0.496051 0.801524 11.00000 0.01829 0.02888 = 0.02332 -0.00246 0.01004 0.00777 C3 1 0.317222 0.689806 0.912597 11.00000 0.03412 0.02170 = 0.01887 -0.00083 0.00177 0.01399 N5 3 0.532723 0.406317 0.819445 11.00000 0.02210 0.02292 = 0.03823 0.00285 0.00200 0.01685 N3 3 0.321878 0.712162 0.993911 11.00000 0.04017 0.02778 = 0.03407 0.00427 -0.00136 0.01749 C6 1 0.239874 0.474759 0.637835 11.00000 0.01896 0.02367 = 0.03392 0.00696 0.00566 0.00155 N6 3 0.212129 0.381468 0.576983 11.00000 0.03453 0.01688 = 0.04365 -0.00819 0.00354 0.00153 AFIX 6 O4 4 0.889784 0.864550 0.247779 11.00000 0.06019 0.05604 = 0.03803 0.00773 0.00858 0.02326 AFIX 3 H4A 2 0.961492 0.902090 0.205856 11.00000 -1.50000 H4C 2 0.806561 0.905950 0.246056 11.00000 -1.50000 PART 1 AFIX 0 C11 1 -0.278341 0.360056 0.597292 21.00000 0.04028 0.04996 = 0.10209 0.00123 -0.00226 0.00327 AFIX 3 H11A 2 -0.199261 0.436317 0.561350 21.00000 -1.50000 H11B 2 -0.384061 0.390107 0.604912 21.00000 -1.50000 H11C 2 -0.222511 0.359807 0.659742 21.00000 -1.50000 AFIX 0 eadp c11 c11b exyz c11 c11b PART 2 C11B 1 -0.278341 0.360056 0.597292 -21.00000 0.04028 0.04996 = 0.10209 0.00123 -0.00226 0.00327 AFIX 3 H11D 2 -0.228551 0.340617 0.539092 -21.00000 -1.50000 H11E 2 -0.388091 0.381597 0.583501 -21.00000 -1.50000 H11F 2 -0.198051 0.451207 0.633182 -21.00000 -1.50000 AFIX 0 O5B 4 -0.307453 0.211928 0.653566 -21.00000 0.04952 0.03566 = 0.10167 -0.00119 -0.00828 -0.00495 AFIX 3 H5BB 2 -0.275114 0.240404 0.712518 -21.00000 -1.20000 AFIX 0 PART 1 O5A 4 -0.320440 0.210442 0.549810 21.00000 0.03784 0.06171 = 0.03969 -0.02269 0.00960 0.00344 AFIX 3 H5AB 2 -0.302533 0.220892 0.481902 21.00000 -1.50000 PART 0 AFIX 0 HKLF 4 REM a_a.res in P-1 REM wR2 = 0.1723, GooF = S = 1.053, Restrained GooF = 1.053 for all data REM R1 = 0.0633 for 2291 Fo > 4sig(Fo) and 0.1011 for all 3442 data REM 259 parameters refined using 1 restraints END WGHT 0.0750 0.8695 REM Highest difference peak 1.178, deepest hole -1.138, 1-sigma level 0.181 Q1 1 0.2208 0.7471 0.7391 11.00000 0.05 1.18 Q2 1 0.4384 0.6469 0.7246 11.00000 0.05 1.02 Q3 1 0.3857 0.5488 0.7834 11.00000 0.05 0.90 Q4 1 0.2791 0.5541 0.7589 11.00000 0.05 0.86 Q5 1 0.1973 0.5611 0.8247 11.00000 0.05 0.85 Q6 1 0.1961 0.6187 0.7259 11.00000 0.05 0.84 Q7 1 0.2143 0.5450 0.6821 11.00000 0.05 0.84 Q8 1 0.5866 0.3679 0.8375 11.00000 0.05 0.81 Q9 1 0.4413 0.7174 0.6849 11.00000 0.05 0.72 Q10 1 -0.2492 0.5271 0.6163 11.00000 0.05 0.71 Q11 1 0.4238 0.6867 0.7890 11.00000 0.05 0.71 Q12 1 0.2917 0.6741 0.8612 11.00000 0.05 0.65 Q13 1 0.4618 0.4014 0.8589 11.00000 0.05 0.64 Q14 1 -0.2469 0.1433 0.6200 11.00000 0.05 0.64 Q15 1 -0.4113 0.2458 0.8394 11.00000 0.05 0.63 Q16 1 0.9210 0.8253 0.5815 11.00000 0.05 0.63 Q17 1 -0.3325 0.2147 0.4346 11.00000 0.05 0.63 Q18 1 0.7001 0.7801 0.6219 11.00000 0.05 0.63 Q19 1 0.4224 0.2564 0.8656 11.00000 0.05 0.63 Q20 1 0.3084 0.8229 0.8220 11.00000 0.05 0.61 Q21 1 -0.2173 0.3510 0.8428 11.00000 0.05 0.61 Q22 1 -0.3796 0.1445 0.8669 11.00000 0.05 0.61 Q23 1 0.8800 1.0768 0.6622 11.00000 0.05 0.61 Q24 1 -0.3132 0.1186 1.0461 11.00000 0.05 0.60 Q25 1 0.3636 0.7544 1.0520 11.00000 0.05 0.60 Q26 1 -0.1665 -0.0217 0.9528 11.00000 0.05 0.59 Q27 1 0.0283 -0.1778 0.8456 11.00000 0.05 0.58 Q28 1 -0.0222 0.4528 0.6132 11.00000 0.05 0.57 Q29 1 0.8242 1.0777 0.3384 11.00000 0.05 0.57 Q30 1 0.4435 0.6643 0.8760 11.00000 0.05 0.56 Q31 1 0.3038 0.7388 0.7777 11.00000 0.05 0.55 Q32 1 -0.3394 0.2348 0.6585 11.00000 0.05 0.55 Q33 1 0.3095 0.5225 0.9599 11.00000 0.05 0.55 Q34 1 0.5336 0.7268 0.8014 11.00000 0.05 0.54 Q35 1 -0.1954 0.0383 1.0189 11.00000 0.05 0.54 Q36 1 -0.0852 -0.3587 0.9957 11.00000 0.05 0.54 Q37 1 0.4184 0.7677 0.8400 11.00000 0.05 0.54 Q38 1 0.3356 0.8015 0.8056 11.00000 0.05 0.53 Q39 1 -0.5290 0.5277 0.5572 11.00000 0.05 0.53 Q40 1 0.9146 1.0888 0.7197 11.00000 0.05 0.53 Q41 1 0.1944 0.6692 0.7892 11.00000 0.05 0.53 Q42 1 0.9509 0.9436 0.5899 11.00000 0.05 0.53 Q43 1 1.0402 1.1190 0.5347 11.00000 0.05 0.52 Q44 1 0.2785 0.8775 0.7422 11.00000 0.05 0.52 Q45 1 0.1585 0.7988 0.9609 11.00000 0.05 0.52 Q46 1 -0.0213 0.0106 0.9529 11.00000 0.05 0.51 Q47 1 0.4240 0.5025 0.6984 11.00000 0.05 0.51 Q48 1 -0.5000 0.5000 0.5000 10.50000 0.05 0.50 Q49 1 0.3629 0.6719 0.9911 11.00000 0.05 0.50 Q50 1 0.6033 1.0962 0.4057 11.00000 0.05 0.50 ; _shelx_res_checksum 28816 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.31030(10) 0.65196(9) 0.75977(6) 0.0176(2) Uani 1 1 d . . . . . Mn2 Mn -0.31343(18) 0.25104(16) 0.85463(11) 0.0231(4) Uani 1 1 d . . . . . Mn1 Mn 0.84493(19) 0.81924(17) 0.52400(11) 0.0249(4) Uani 1 1 d . . . . . O1 O 0.9406(9) 1.0705(8) 0.5794(5) 0.0358(18) Uani 1 1 d . . . . . H1A H 0.984638 1.079849 0.636753 0.043 Uiso 1 1 d R U . . . H1B H 0.858287 1.112749 0.577253 0.043 Uiso 1 1 d R U . . . O3 O -0.1650(9) 0.0809(8) 0.8839(6) 0.0359(18) Uani 1 1 d . . . . . N8 N -0.1859(13) -0.1599(10) 0.9356(6) 0.037(2) Uani 1 1 d . . . . . N2 N -0.0655(11) 0.4029(10) 0.8192(6) 0.029(2) Uani 1 1 d . . . . . N1 N 0.6238(11) 0.7657(11) 0.6127(7) 0.037(2) Uani 1 1 d . . . . . O2 O 0.6764(10) 0.9197(10) 0.4168(7) 0.060(3) Uani 1 1 d . . . . . H2A H 0.736275 1.013062 0.404246 0.090 Uiso 1 1 d R U . . . H2B H 0.586420 0.933066 0.443876 0.090 Uiso 1 1 d R U . . . N7 N 0.0386(11) 0.7702(10) 0.6192(6) 0.035(2) Uani 1 1 d . . . . . C1 C 0.5240(13) 0.7308(11) 0.6675(7) 0.025(2) Uani 1 1 d . . . . . C2 C 0.0699(12) 0.4916(11) 0.8005(7) 0.020(2) Uani 1 1 d . . . . . N4 N 0.4786(13) 1.0322(9) 0.8099(7) 0.040(2) Uani 1 1 d . . . . . C4 C 0.4125(15) 0.8991(11) 0.7936(7) 0.033(3) Uani 1 1 d . . . . . C7 C 0.1360(12) 0.7370(10) 0.6709(7) 0.022(2) Uani 1 1 d . . . . . C8 C -0.2200(13) -0.0227(13) 0.9439(8) 0.036(3) Uani 1 1 d D . . . . H8 H -0.280350 -0.024728 1.005120 0.054 Uiso 1 1 d DR U . . . C10 C -0.2366(18) -0.2747(13) 1.0087(9) 0.054(4) Uani 1 1 d . . . . . H10A H -0.208089 -0.221017 1.071344 0.081 Uiso 1 1 calc R U . . . H10B H -0.173723 -0.350769 1.001692 0.081 Uiso 1 1 calc R U . . . H10C H -0.361080 -0.326918 1.000811 0.081 Uiso 1 1 calc R U . . . C9 C -0.0947(16) -0.2036(13) 0.8548(9) 0.046(3) Uani 1 1 d . . . . . H9A H -0.152161 -0.189381 0.795755 0.069 Uiso 1 1 calc R U . . . H9B H -0.098145 -0.311722 0.856650 0.069 Uiso 1 1 calc R U . . . H9C H 0.025646 -0.138252 0.859120 0.069 Uiso 1 1 calc R U . . . C5 C 0.4599(12) 0.4961(11) 0.8015(7) 0.023(2) Uani 1 1 d . . . . . C3 C 0.3172(13) 0.6898(11) 0.9126(7) 0.024(2) Uani 1 1 d . . . . . N5 N 0.5327(10) 0.4063(9) 0.8194(6) 0.0255(19) Uani 1 1 d . . . . . N3 N 0.3219(11) 0.7122(9) 0.9939(7) 0.032(2) Uani 1 1 d . . . . . C6 C 0.2399(12) 0.4748(12) 0.6378(7) 0.026(2) Uani 1 1 d . . . . . N6 N 0.2121(11) 0.3815(10) 0.5770(7) 0.033(2) Uani 1 1 d . . . . . O4 O 0.8898(11) 0.8645(10) 0.2478(5) 0.050(2) Uani 1 1 d G . . . . H4A H 0.961492 0.902090 0.205856 0.075 Uiso 1 1 d R U . . . H4C H 0.806561 0.905950 0.246056 0.075 Uiso 1 1 d R U . . . C11 C -0.2783(17) 0.3601(16) 0.5973(12) 0.067(4) Uani 0.47(2) 1 d . . P A 1 H11A H -0.199261 0.436317 0.561350 0.100 Uiso 0.47(2) 1 d R U P A 1 H11B H -0.384061 0.390107 0.604912 0.100 Uiso 0.47(2) 1 d R U P A 1 H11C H -0.222511 0.359807 0.659742 0.100 Uiso 0.47(2) 1 d R U P A 1 C11B C -0.2783(17) 0.3601(16) 0.5973(12) 0.067(4) Uani 0.53(2) 1 d . . P A 2 H11D H -0.228551 0.340617 0.539092 0.100 Uiso 0.53(2) 1 d R U P A 2 H11E H -0.388091 0.381597 0.583501 0.100 Uiso 0.53(2) 1 d R U P A 2 H11F H -0.198051 0.451207 0.633182 0.100 Uiso 0.53(2) 1 d R U P A 2 O5B O -0.307(2) 0.2119(18) 0.6536(15) 0.067(7) Uani 0.53(2) 1 d . . P A 2 H5BB H -0.275114 0.240404 0.712518 0.080 Uiso 0.53(2) 1 d R U P A 2 O5A O -0.320(2) 0.210(2) 0.5498(13) 0.050(6) Uani 0.47(2) 1 d . . P A 1 H5AB H -0.302533 0.220892 0.481902 0.075 Uiso 0.47(2) 1 d R U P A 1 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 0.0150(4) 0.0149(4) 0.0234(5) -0.0002(3) -0.0013(3) 0.0061(3) Mn2 0.0157(7) 0.0161(8) 0.0385(9) 0.0010(7) -0.0003(6) 0.0067(6) Mn1 0.0209(8) 0.0221(8) 0.0320(9) 0.0014(7) 0.0004(6) 0.0073(7) O1 0.040(4) 0.028(4) 0.043(5) 0.008(3) 0.006(4) 0.015(4) O3 0.031(4) 0.025(4) 0.058(5) 0.014(4) 0.005(4) 0.017(3) N8 0.052(6) 0.024(5) 0.038(5) -0.001(4) 0.008(5) 0.018(4) N2 0.033(5) 0.033(5) 0.025(5) 0.003(4) 0.004(4) 0.013(4) N1 0.027(5) 0.042(6) 0.040(6) 0.003(5) 0.015(4) 0.005(4) O2 0.034(5) 0.050(5) 0.091(7) 0.022(5) -0.017(5) 0.005(4) N7 0.032(5) 0.034(5) 0.039(5) -0.001(4) -0.010(4) 0.015(4) C1 0.022(5) 0.033(6) 0.025(5) 0.003(5) 0.001(4) 0.016(5) C2 0.017(5) 0.024(5) 0.026(5) 0.004(4) 0.002(4) 0.016(4) N4 0.053(6) 0.012(5) 0.041(6) -0.003(4) -0.011(5) -0.006(4) C4 0.058(7) 0.018(6) 0.022(5) 0.000(4) 0.001(5) 0.011(5) C7 0.017(5) 0.018(5) 0.026(5) 0.000(4) -0.001(4) -0.003(4) C8 0.022(5) 0.041(7) 0.051(7) 0.007(6) 0.003(5) 0.019(5) C10 0.072(9) 0.030(7) 0.050(8) 0.022(6) 0.000(7) -0.003(6) C9 0.056(8) 0.031(7) 0.055(8) -0.007(6) 0.011(6) 0.021(6) C5 0.018(5) 0.029(5) 0.023(5) -0.002(4) 0.010(4) 0.008(4) C3 0.034(6) 0.022(5) 0.019(5) -0.001(4) 0.002(4) 0.014(5) N5 0.022(4) 0.023(4) 0.038(5) 0.003(4) 0.002(4) 0.017(4) N3 0.040(5) 0.028(5) 0.034(6) 0.004(4) -0.001(4) 0.017(4) C6 0.019(5) 0.024(5) 0.034(6) 0.007(5) 0.006(4) 0.002(4) N6 0.035(5) 0.017(4) 0.044(6) -0.008(4) 0.004(4) 0.002(4) O4 0.060(6) 0.056(5) 0.038(5) 0.008(4) 0.009(4) 0.023(5) C11 0.040(8) 0.050(9) 0.102(13) 0.001(9) -0.002(8) 0.003(7) C11B 0.040(8) 0.050(9) 0.102(13) 0.001(9) -0.002(8) 0.003(7) O5B 0.050(11) 0.036(10) 0.102(18) -0.001(10) -0.008(10) -0.005(8) O5A 0.038(10) 0.062(13) 0.040(12) -0.023(9) 0.010(8) 0.003(9) 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 C4 Mo1 C2 128.7(4) . . C4 Mo1 C3 73.0(4) . . C2 Mo1 C3 75.0(4) . . C4 Mo1 C7 78.8(4) . . C2 Mo1 C7 83.7(3) . . C3 Mo1 C7 119.7(3) . . C4 Mo1 C1 75.0(4) . . C2 Mo1 C1 154.0(4) . . C3 Mo1 C1 127.9(4) . . C7 Mo1 C1 92.3(3) . . C4 Mo1 C5 120.6(4) . . C2 Mo1 C5 91.5(3) . . C3 Mo1 C5 80.2(3) . . C7 Mo1 C5 157.0(4) . . C1 Mo1 C5 82.1(3) . . C4 Mo1 C6 141.9(4) . . C2 Mo1 C6 77.7(3) . . C3 Mo1 C6 145.1(4) . . C7 Mo1 C6 77.8(4) . . C1 Mo1 C6 76.4(4) . . C5 Mo1 C6 79.2(4) . . N2 Mn2 N3 105.9(3) . 2_567 N2 Mn2 N5 96.4(3) . 1_455 N3 Mn2 N5 95.0(3) 2_567 1_455 N2 Mn2 N4 143.9(3) . 1_445 N3 Mn2 N4 106.6(4) 2_567 1_445 N5 Mn2 N4 95.8(3) 1_455 1_445 N2 Mn2 O3 85.2(3) . . N3 Mn2 O3 87.5(3) 2_567 . N5 Mn2 O3 176.5(3) 1_455 . N4 Mn2 O3 81.1(3) 1_445 . N2 Mn2 H5BB 66.5 . . N3 Mn2 H5BB 172.3 2_567 . N5 Mn2 H5BB 85.2 1_455 . N4 Mn2 H5BB 81.0 1_445 . O3 Mn2 H5BB 92.6 . . N6 Mn1 N7 100.2(3) 2_666 1_655 N6 Mn1 N1 103.9(3) 2_666 . N7 Mn1 N1 99.5(4) 1_655 . N6 Mn1 O1 158.5(3) 2_666 . N7 Mn1 O1 89.4(3) 1_655 . N1 Mn1 O1 93.4(3) . . N6 Mn1 O1 83.5(3) 2_666 2_776 N7 Mn1 O1 90.9(3) 1_655 2_776 N1 Mn1 O1 165.9(3) . 2_776 O1 Mn1 O1 77.1(3) . 2_776 N6 Mn1 O2 86.1(3) 2_666 . N7 Mn1 O2 168.8(3) 1_655 . N1 Mn1 O2 87.8(3) . . O1 Mn1 O2 81.6(3) . . O1 Mn1 O2 80.6(3) 2_776 . Mn1 O1 Mn1 102.9(3) . 2_776 Mn1 O1 H1A 111.0 . . Mn1 O1 H1A 110.9 2_776 . Mn1 O1 H1B 111.3 . . Mn1 O1 H1B 111.2 2_776 . H1A O1 H1B 109.3 . . C8 O3 Mn2 119.8(6) . . C8 N8 C9 122.1(9) . . C8 N8 C10 121.0(10) . . C9 N8 C10 116.8(9) . . C2 N2 Mn2 177.6(7) . . C1 N1 Mn1 170.1(9) . . Mn1 O2 H2A 109.5 . . Mn1 O2 H2B 110.2 . . H2A O2 H2B 103.9 . . C7 N7 Mn1 176.6(8) . 1_455 N1 C1 Mo1 173.6(9) . . N2 C2 Mo1 177.3(8) . . C4 N4 Mn2 158.4(9) . 1_665 N4 C4 Mo1 175.3(10) . . N7 C7 Mo1 174.2(9) . . O3 C8 N8 120.8(10) . . O3 C8 H8 134.4 . . N8 C8 H8 104.6 . . N8 C10 H10A 109.5 . . N8 C10 H10B 109.5 . . H10A C10 H10B 109.5 . . N8 C10 H10C 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . N8 C9 H9A 109.5 . . N8 C9 H9B 109.5 . . H9A C9 H9B 109.5 . . N8 C9 H9C 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . N5 C5 Mo1 175.7(8) . . N3 C3 Mo1 179.0(9) . . C5 N5 Mn2 176.0(8) . 1_655 C3 N3 Mn2 176.5(9) . 2_567 N6 C6 Mo1 176.0(9) . . C6 N6 Mn1 172.0(9) . 2_666 H4A O4 H4C 109.5 . . O5A C11 H11A 110.4 . . O5A C11 H11B 110.0 . . H11A C11 H11B 108.8 . . O5A C11 H11C 110.0 . . H11A C11 H11C 108.9 . . H11B C11 H11C 108.7 . . O5B C11B H11D 107.3 . . O5B C11B H11E 110.8 . . H11D C11B H11E 109.9 . . O5B C11B H11F 111.1 . . H11D C11B H11F 109.3 . . H11E C11B H11F 108.5 . . C11B O5B H5BB 108.7 . . C11 O5A H5AB 109.2 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mo1 C4 2.131(10) . Mo1 C2 2.146(10) . Mo1 C3 2.146(10) . Mo1 C7 2.151(10) . Mo1 C1 2.158(10) . Mo1 C5 2.171(10) . Mo1 C6 2.197(11) . Mn2 N2 2.135(9) . Mn2 N3 2.138(9) 2_567 Mn2 N5 2.167(7) 1_455 Mn2 N4 2.191(9) 1_445 Mn2 O3 2.228(6) . Mn2 H5BB 2.0307 . Mn1 N6 2.144(9) 2_666 Mn1 N7 2.152(9) 1_655 Mn1 N1 2.155(9) . Mn1 O1 2.227(7) . Mn1 O1 2.319(7) 2_776 Mn1 O2 2.355(8) . O1 H1A 0.8515 . O1 H1B 0.8475 . O3 C8 1.279(12) . N8 C8 1.331(12) . N8 C9 1.468(13) . N8 C10 1.475(13) . N2 C2 1.183(12) . N1 C1 1.119(12) . O2 H2A 0.8616 . O2 H2B 0.8614 . N7 C7 1.151(12) . N4 C4 1.153(12) . C8 H8 1.0016 . C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C9 H9A 0.9600 . C9 H9B 0.9600 . C9 H9C 0.9600 . C5 N5 1.152(11) . C3 N3 1.143(12) . C6 N6 1.125(13) . O4 H4A 0.8502 . O4 H4C 0.8493 . C11 O5A 1.40(2) . C11 H11A 0.9629 . C11 H11B 0.9649 . C11 H11C 0.9641 . C11B O5B 1.54(2) . C11B H11D 0.9527 . C11B H11E 0.9625 . C11B H11F 0.9698 . O5B H5BB 0.8557 . O5A H5AB 0.9746 .