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| data_MUF16(Mn)\guest\free\NPD\structure | |
| _audit_creation_date 2025-01-20 | |
| _audit_creation_method 'Materials Studio' | |
| _symmetry_space_group_name_H-M 'P1' | |
| _symmetry_Int_Tables_number 1 | |
| _symmetry_cell_setting triclinic | |
| loop_ | |
| _symmetry_equiv_pos_as_xyz | |
| x,y,z | |
| _cell_length_a 15.4733 | |
| _cell_length_b 4.5111 | |
| _cell_length_c 25.4716 | |
| _cell_angle_alpha 90.0000 | |
| _cell_angle_beta 97.0740 | |
| _cell_angle_gamma 90.0000 | |
| 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 | |
| C1 C 0.42660 0.00200 0.12870 0.03812 Uiso 1.00 | |
| C2 C 0.43100 0.20500 0.17330 0.03812 Uiso 1.00 | |
| C3 C 0.50360 0.36900 0.18630 0.03812 Uiso 1.00 | |
| C4 C 0.58420 0.31500 0.16290 0.03812 Uiso 1.00 | |
| C5 C 0.58150 0.13000 0.11990 0.03812 Uiso 1.00 | |
| C6 C 0.49880 0.98400 0.10410 0.03812 Uiso 1.00 | |
| C7 C 0.35040 0.22300 0.20050 0.03812 Uiso 1.00 | |
| C8 C 0.49870 0.76200 0.05810 0.03812 Uiso 1.00 | |
| N9 N 0.66090 0.45600 0.18040 0.03812 Uiso 1.00 | |
| O10 O 0.35220 0.46000 0.23250 0.03812 Uiso 1.00 | |
| O11 O 0.29200 0.05300 0.19010 0.03812 Uiso 1.00 | |
| O12 O 0.42140 0.63500 0.04110 0.03812 Uiso 1.00 | |
| O13 O 0.56460 0.72400 0.03710 0.03812 Uiso 1.00 | |
| H14 H 0.63590 0.08100 0.10590 0.03812 Uiso 1.00 | |
| H15 H 0.49580 0.51800 0.21510 0.03812 Uiso 1.00 | |
| H16 H 0.37140 0.85200 0.11700 0.03812 Uiso 1.00 | |
| H17 H 0.64650 0.69200 0.19730 0.03812 Uiso 1.00 | |
| H18 H 0.70140 0.47100 0.15320 0.03812 Uiso 1.00 | |
| H19 H 0.43390 0.51200 0.01120 0.03812 Uiso 1.00 | |
| C20 C 0.92660 0.50200 0.62870 0.03812 Uiso 1.00 | |
| C21 C 0.93100 0.70500 0.67330 0.03812 Uiso 1.00 | |
| C22 C 1.00360 0.86900 0.68630 0.03812 Uiso 1.00 | |
| C23 C 1.08420 0.81500 0.66290 0.03812 Uiso 1.00 | |
| C24 C 1.08150 0.63000 0.61990 0.03812 Uiso 1.00 | |
| C25 C 0.99880 0.48400 0.60410 0.03812 Uiso 1.00 | |
| C26 C 0.85040 0.72300 0.70050 0.03812 Uiso 1.00 | |
| C27 C 0.99870 0.26200 0.55810 0.03812 Uiso 1.00 | |
| N28 N 1.16090 0.95600 0.68040 0.03812 Uiso 1.00 | |
| O29 O 0.85220 0.96000 0.73250 0.03812 Uiso 1.00 | |
| O30 O 0.79200 0.55300 0.69010 0.03812 Uiso 1.00 | |
| O31 O 0.92140 0.13500 0.54110 0.03812 Uiso 1.00 | |
| O32 O 1.06460 0.22400 0.53710 0.03812 Uiso 1.00 | |
| H33 H 1.13590 0.58100 0.60590 0.03812 Uiso 1.00 | |
| H34 H 0.99580 0.01800 0.71510 0.03812 Uiso 1.00 | |
| H35 H 0.87140 0.35200 0.61700 0.03812 Uiso 1.00 | |
| H36 H 1.14650 0.19200 0.69730 0.03812 Uiso 1.00 | |
| H37 H 1.20140 0.97100 0.65320 0.03812 Uiso 1.00 | |
| H38 H 0.93390 0.01200 0.51120 0.03812 Uiso 1.00 | |
| C39 C 0.07340 0.00200 0.87130 0.03812 Uiso 1.00 | |
| C40 C 0.06900 0.20500 0.82670 0.03812 Uiso 1.00 | |
| C41 C -0.00360 0.36900 0.81370 0.03812 Uiso 1.00 | |
| C42 C -0.08420 0.31500 0.83710 0.03812 Uiso 1.00 | |
| C43 C -0.08150 0.13000 0.88010 0.03812 Uiso 1.00 | |
| C44 C 0.00120 0.98400 0.89590 0.03812 Uiso 1.00 | |
| C45 C 0.14960 0.22300 0.79950 0.03812 Uiso 1.00 | |
| C46 C 0.00130 0.76200 0.94190 0.03812 Uiso 1.00 | |
| N47 N -0.16090 0.45600 0.81960 0.03812 Uiso 1.00 | |
| O48 O 0.14780 0.46000 0.76750 0.03812 Uiso 1.00 | |
| O49 O 0.20800 0.05300 0.80990 0.03812 Uiso 1.00 | |
| O50 O 0.07860 0.63500 0.95890 0.03812 Uiso 1.00 | |
| O51 O -0.06460 0.72400 0.96290 0.03812 Uiso 1.00 | |
| H52 H -0.13590 0.08100 0.89410 0.03812 Uiso 1.00 | |
| H53 H 0.00420 0.51800 0.78490 0.03812 Uiso 1.00 | |
| H54 H 0.12860 0.85200 0.88300 0.03812 Uiso 1.00 | |
| H55 H -0.14650 0.69200 0.80270 0.03812 Uiso 1.00 | |
| H56 H -0.20140 0.47100 0.84680 0.03812 Uiso 1.00 | |
| H57 H 0.06610 0.51200 0.98880 0.03812 Uiso 1.00 | |
| C58 C 0.57340 0.50200 0.37130 0.03812 Uiso 1.00 | |
| C59 C 0.56900 0.70500 0.32670 0.03812 Uiso 1.00 | |
| C60 C 0.49640 0.86900 0.31370 0.03812 Uiso 1.00 | |
| C61 C 0.41580 0.81500 0.33710 0.03812 Uiso 1.00 | |
| C62 C 0.41850 0.63000 0.38010 0.03812 Uiso 1.00 | |
| C63 C 0.50120 0.48400 0.39590 0.03812 Uiso 1.00 | |
| C64 C 0.64960 0.72300 0.29950 0.03812 Uiso 1.00 | |
| C65 C 0.50130 0.26200 0.44190 0.03812 Uiso 1.00 | |
| N66 N 0.33910 0.95600 0.31960 0.03812 Uiso 1.00 | |
| O67 O 0.64780 0.96000 0.26750 0.03812 Uiso 1.00 | |
| O68 O 0.70800 0.55300 0.30990 0.03812 Uiso 1.00 | |
| O69 O 0.57860 0.13500 0.45890 0.03812 Uiso 1.00 | |
| O70 O 0.43540 0.22400 0.46290 0.03812 Uiso 1.00 | |
| H71 H 0.36410 0.58100 0.39410 0.03812 Uiso 1.00 | |
| H72 H 0.50420 0.01800 0.28490 0.03812 Uiso 1.00 | |
| H73 H 0.62860 0.35200 0.38300 0.03812 Uiso 1.00 | |
| H74 H 0.35350 0.19200 0.30270 0.03812 Uiso 1.00 | |
| H75 H 0.29860 0.97100 0.34680 0.03812 Uiso 1.00 | |
| H76 H 0.56610 0.01200 0.48880 0.03812 Uiso 1.00 | |
| C77 C 0.57340 0.99800 0.87130 0.03812 Uiso 1.00 | |
| C78 C 0.56900 0.79500 0.82670 0.03812 Uiso 1.00 | |
| C79 C 0.49640 0.63100 0.81370 0.03812 Uiso 1.00 | |
| C80 C 0.41580 0.68500 0.83710 0.03812 Uiso 1.00 | |
| C81 C 0.41850 0.87000 0.88010 0.03812 Uiso 1.00 | |
| C82 C 0.50120 0.01600 0.89590 0.03812 Uiso 1.00 | |
| C83 C 0.64960 0.77700 0.79950 0.03812 Uiso 1.00 | |
| C84 C 0.50130 0.23800 0.94190 0.03812 Uiso 1.00 | |
| N85 N 0.33910 0.54400 0.81960 0.03812 Uiso 1.00 | |
| O86 O 0.64780 0.54000 0.76750 0.03812 Uiso 1.00 | |
| O87 O 0.70800 0.94700 0.80990 0.03812 Uiso 1.00 | |
| O88 O 0.57860 0.36500 0.95890 0.03812 Uiso 1.00 | |
| O89 O 0.43540 0.27600 0.96290 0.03812 Uiso 1.00 | |
| H90 H 0.36410 0.91900 0.89410 0.03812 Uiso 1.00 | |
| H91 H 0.50420 0.48200 0.78490 0.03812 Uiso 1.00 | |
| H92 H 0.62860 0.14800 0.88300 0.03812 Uiso 1.00 | |
| H93 H 0.35350 0.30800 0.80270 0.03812 Uiso 1.00 | |
| H94 H 0.29860 0.52900 0.84680 0.03812 Uiso 1.00 | |
| H95 H 0.56610 0.48800 0.98880 0.03812 Uiso 1.00 | |
| C96 C 0.07340 0.49800 0.37130 0.03812 Uiso 1.00 | |
| C97 C 0.06900 0.29500 0.32670 0.03812 Uiso 1.00 | |
| C98 C -0.00360 0.13100 0.31370 0.03812 Uiso 1.00 | |
| C99 C -0.08420 0.18500 0.33710 0.03812 Uiso 1.00 | |
| C100 C -0.08150 0.37000 0.38010 0.03812 Uiso 1.00 | |
| C101 C 0.00120 0.51600 0.39590 0.03812 Uiso 1.00 | |
| C102 C 0.14960 0.27700 0.29950 0.03812 Uiso 1.00 | |
| C103 C 0.00130 0.73800 0.44190 0.03812 Uiso 1.00 | |
| N104 N -0.16090 0.04400 0.31960 0.03812 Uiso 1.00 | |
| O105 O 0.14780 0.04000 0.26750 0.03812 Uiso 1.00 | |
| O106 O 0.20800 0.44700 0.30990 0.03812 Uiso 1.00 | |
| O107 O 0.07860 0.86500 0.45890 0.03812 Uiso 1.00 | |
| O108 O -0.06460 0.77600 0.46290 0.03812 Uiso 1.00 | |
| H109 H -0.13590 0.41900 0.39410 0.03812 Uiso 1.00 | |
| H110 H 0.00420 0.98200 0.28490 0.03812 Uiso 1.00 | |
| H111 H 0.12860 0.64800 0.38300 0.03812 Uiso 1.00 | |
| H112 H -0.14650 0.80800 0.30270 0.03812 Uiso 1.00 | |
| H113 H -0.20140 0.02900 0.34680 0.03812 Uiso 1.00 | |
| H114 H 0.06610 0.98800 0.48880 0.03812 Uiso 1.00 | |
| C115 C 0.92660 0.99800 0.12870 0.03812 Uiso 1.00 | |
| C116 C 0.93100 0.79500 0.17330 0.03812 Uiso 1.00 | |
| C117 C 1.00360 0.63100 0.18630 0.03812 Uiso 1.00 | |
| C118 C 1.08420 0.68500 0.16290 0.03812 Uiso 1.00 | |
| C119 C 1.08150 0.87000 0.11990 0.03812 Uiso 1.00 | |
| C120 C 0.99880 0.01600 0.10410 0.03812 Uiso 1.00 | |
| C121 C 0.85040 0.77700 0.20050 0.03812 Uiso 1.00 | |
| C122 C 0.99870 0.23800 0.05810 0.03812 Uiso 1.00 | |
| N123 N 1.16090 0.54400 0.18040 0.03812 Uiso 1.00 | |
| O124 O 0.85220 0.54000 0.23250 0.03812 Uiso 1.00 | |
| O125 O 0.79200 0.94700 0.19010 0.03812 Uiso 1.00 | |
| O126 O 0.92140 0.36500 0.04110 0.03812 Uiso 1.00 | |
| O127 O 1.06460 0.27600 0.03710 0.03812 Uiso 1.00 | |
| H128 H 1.13590 0.91900 0.10590 0.03812 Uiso 1.00 | |
| H129 H 0.99580 0.48200 0.21510 0.03812 Uiso 1.00 | |
| H130 H 0.87140 0.14800 0.11700 0.03812 Uiso 1.00 | |
| H131 H 1.14650 0.30800 0.19730 0.03812 Uiso 1.00 | |
| H132 H 1.20140 0.52900 0.15320 0.03812 Uiso 1.00 | |
| H133 H 0.93390 0.48800 0.01120 0.03812 Uiso 1.00 | |
| C134 C 0.42660 0.49800 0.62870 0.03812 Uiso 1.00 | |
| C135 C 0.43100 0.29500 0.67330 0.03812 Uiso 1.00 | |
| C136 C 0.50360 0.13100 0.68630 0.03812 Uiso 1.00 | |
| C137 C 0.58420 0.18500 0.66290 0.03812 Uiso 1.00 | |
| C138 C 0.58150 0.37000 0.61990 0.03812 Uiso 1.00 | |
| C139 C 0.49880 0.51600 0.60410 0.03812 Uiso 1.00 | |
| C140 C 0.35040 0.27700 0.70050 0.03812 Uiso 1.00 | |
| C141 C 0.49870 0.73800 0.55810 0.03812 Uiso 1.00 | |
| N142 N 0.66090 0.04400 0.68040 0.03812 Uiso 1.00 | |
| O143 O 0.35220 0.04000 0.73250 0.03812 Uiso 1.00 | |
| O144 O 0.29200 0.44700 0.69010 0.03812 Uiso 1.00 | |
| O145 O 0.42140 0.86500 0.54110 0.03812 Uiso 1.00 | |
| O146 O 0.56460 0.77600 0.53710 0.03812 Uiso 1.00 | |
| H147 H 0.63590 0.41900 0.60590 0.03812 Uiso 1.00 | |
| H148 H 0.49580 0.98200 0.71510 0.03812 Uiso 1.00 | |
| H149 H 0.37140 0.64800 0.61700 0.03812 Uiso 1.00 | |
| H150 H 0.64650 0.80800 0.69730 0.03812 Uiso 1.00 | |
| H151 H 0.70140 0.02900 0.65320 0.03812 Uiso 1.00 | |
| H152 H 0.43390 0.98800 0.51120 0.03812 Uiso 1.00 | |
| Co153 Co 0.25000 0.75000 0.25000 0.00798 Uiso 1.00 | |
| Co154 Co 0.25000 0.75000 0.75000 0.00798 Uiso 1.00 | |
| Co155 Co 0.75000 0.25000 0.75000 0.00798 Uiso 1.00 | |
| Co156 Co 0.75000 0.25000 0.25000 0.00798 Uiso 1.00 | |
| loop_ | |
| _geom_bond_atom_site_label_1 | |
| _geom_bond_atom_site_label_2 | |
| _geom_bond_distance | |
| _geom_bond_site_symmetry_2 | |
| _ccdc_geom_bond_type | |
| C1 C2 1.454 . S | |
| C1 C6 1.349 1_545 D | |
| C1 H16 1.102 1_545 S | |
| C2 C3 1.352 . D | |
| C2 C7 1.502 . S | |
| C3 C4 1.467 . S | |
| C3 H15 1.013 . S | |
| C4 C5 1.374 . D | |
| C4 N9 1.372 . S | |
| C5 C6 1.451 1_545 S | |
| C5 H14 0.979 . S | |
| C6 C1 1.349 1_565 D | |
| C6 C5 1.451 1_565 S | |
| C6 C8 1.541 . S | |
| C7 O10 1.343 . D | |
| C7 O11 1.190 . S | |
| C8 O12 1.349 . S | |
| C8 O13 1.220 . D | |
| N9 H17 1.180 . S | |
| N9 H18 0.992 . S | |
| O10 Co153 2.141 . S | |
| O11 Co153 2.205 1_545 S | |
| O12 H19 0.981 . S | |
| H16 C1 1.102 1_565 S | |
| C20 C21 1.454 . S | |
| C20 C25 1.349 . D | |
| C20 H35 1.102 . S | |
| C21 C22 1.352 . D | |
| C21 C26 1.502 . S | |
| C22 C23 1.467 . S | |
| C22 H34 1.013 1_565 S | |
| C23 C24 1.374 . D | |
| C23 N28 1.372 . S | |
| C24 C25 1.451 . S | |
| C24 H33 0.979 . S | |
| C25 C27 1.541 . S | |
| C26 O29 1.343 . D | |
| C26 O30 1.190 . S | |
| C27 O31 1.349 . S | |
| C27 O32 1.220 . D | |
| N28 H36 1.180 1_565 S | |
| N28 H37 0.992 . S | |
| O29 Co155 2.141 1_565 S | |
| O30 Co155 2.205 . S | |
| O31 H38 0.981 . S | |
| H34 C22 1.013 1_545 S | |
| H36 N28 1.180 1_545 S | |
| C39 C40 1.454 . S | |
| C39 C44 1.349 1_545 D | |
| C39 H54 1.102 1_545 S | |
| C40 C41 1.352 . D | |
| C40 C45 1.502 . S | |
| C41 C42 1.467 . S | |
| C41 H53 1.013 . S | |
| C42 C43 1.374 . D | |
| C42 N47 1.372 . S | |
| C43 C44 1.451 1_545 S | |
| C43 H52 0.979 . S | |
| C44 C39 1.349 1_565 D | |
| C44 C43 1.451 1_565 S | |
| C44 C46 1.541 . S | |
| C45 O48 1.343 . D | |
| C45 O49 1.190 . S | |
| C46 O50 1.349 . S | |
| C46 O51 1.220 . D | |
| N47 H55 1.180 . S | |
| N47 H56 0.992 . S | |
| O48 Co154 2.141 . S | |
| O49 Co154 2.205 1_545 S | |
| O50 H57 0.981 . S | |
| H54 C39 1.102 1_565 S | |
| C58 C59 1.454 . S | |
| C58 C63 1.349 . D | |
| C58 H73 1.102 . S | |
| C59 C60 1.352 . D | |
| C59 C64 1.502 . S | |
| C60 C61 1.467 . S | |
| C60 H72 1.013 1_565 S | |
| C61 C62 1.374 . D | |
| C61 N66 1.372 . S | |
| C62 C63 1.451 . S | |
| C62 H71 0.979 . S | |
| C63 C65 1.541 . S | |
| C64 O67 1.343 . D | |
| C64 O68 1.190 . S | |
| C65 O69 1.349 . S | |
| C65 O70 1.220 . D | |
| N66 H74 1.180 1_565 S | |
| N66 H75 0.992 . S | |
| O67 Co156 2.141 1_565 S | |
| O68 Co156 2.205 . S | |
| O69 H76 0.981 . S | |
| H72 C60 1.013 1_545 S | |
| H74 N66 1.180 1_545 S | |
| C77 C78 1.454 . S | |
| C77 C82 1.349 1_565 D | |
| C77 H92 1.102 1_565 S | |
| C78 C79 1.352 . D | |
| C78 C83 1.502 . S | |
| C79 C80 1.467 . S | |
| C79 H91 1.013 . S | |
| C80 C81 1.374 . D | |
| C80 N85 1.372 . S | |
| C81 C82 1.451 1_565 S | |
| C81 H90 0.979 . S | |
| C82 C77 1.349 1_545 D | |
| C82 C81 1.451 1_545 S | |
| C82 C84 1.541 . S | |
| C83 O86 1.343 . D | |
| C83 O87 1.190 . S | |
| C84 O88 1.349 . S | |
| C84 O89 1.220 . D | |
| N85 H93 1.180 . S | |
| N85 H94 0.992 . S | |
| O86 Co155 2.141 . S | |
| O87 Co155 2.205 1_565 S | |
| O88 H95 0.981 . S | |
| H92 C77 1.102 1_545 S | |
| C96 C97 1.454 . S | |
| C96 C101 1.349 . D | |
| C96 H111 1.102 . S | |
| C97 C98 1.352 . D | |
| C97 C102 1.502 . S | |
| C98 C99 1.467 . S | |
| C98 H110 1.013 1_545 S | |
| C99 C100 1.374 . D | |
| C99 N104 1.372 . S | |
| C100 C101 1.451 . S | |
| C100 H109 0.979 . S | |
| C101 C103 1.541 . S | |
| C102 O105 1.343 . D | |
| C102 O106 1.190 . S | |
| C103 O107 1.349 . S | |
| C103 O108 1.220 . D | |
| N104 H112 1.180 1_545 S | |
| N104 H113 0.992 . S | |
| O105 Co153 2.141 1_545 S | |
| O106 Co153 2.205 . S | |
| O107 H114 0.981 . S | |
| H110 C98 1.013 1_565 S | |
| H112 N104 1.180 1_565 S | |
| C115 C116 1.454 . S | |
| C115 C120 1.349 1_565 D | |
| C115 H130 1.102 1_565 S | |
| C116 C117 1.352 . D | |
| C116 C121 1.502 . S | |
| C117 C118 1.467 . S | |
| C117 H129 1.013 . S | |
| C118 C119 1.374 . D | |
| C118 N123 1.372 . S | |
| C119 C120 1.451 1_565 S | |
| C119 H128 0.979 . S | |
| C120 C115 1.349 1_545 D | |
| C120 C119 1.451 1_545 S | |
| C120 C122 1.541 . S | |
| C121 O124 1.343 . D | |
| C121 O125 1.190 . S | |
| C122 O126 1.349 . S | |
| C122 O127 1.220 . D | |
| N123 H131 1.180 . S | |
| N123 H132 0.992 . S | |
| O124 Co156 2.141 . S | |
| O125 Co156 2.205 1_565 S | |
| O126 H133 0.981 . S | |
| H130 C115 1.102 1_545 S | |
| C134 C135 1.454 . S | |
| C134 C139 1.349 . D | |
| C134 H149 1.102 . S | |
| C135 C136 1.352 . D | |
| C135 C140 1.502 . S | |
| C136 C137 1.467 . S | |
| C136 H148 1.013 1_545 S | |
| C137 C138 1.374 . D | |
| C137 N142 1.372 . S | |
| C138 C139 1.451 . S | |
| C138 H147 0.979 . S | |
| C139 C141 1.541 . S | |
| C140 O143 1.343 . D | |
| C140 O144 1.190 . S | |
| C141 O145 1.349 . S | |
| C141 O146 1.220 . D | |
| N142 H150 1.180 1_545 S | |
| N142 H151 0.992 . S | |
| O143 Co154 2.141 1_545 S | |
| O144 Co154 2.205 . S | |
| O145 H152 0.981 . S | |
| H148 C136 1.013 1_565 S | |
| H150 N142 1.180 1_565 S | |
| Co153 O105 2.141 1_565 S | |
| Co153 O11 2.205 1_565 S | |
| Co154 O143 2.141 1_565 S | |
| Co154 O49 2.205 1_565 S | |
| Co155 O29 2.141 1_545 S | |
| Co155 O87 2.205 1_545 S | |
| Co156 O67 2.141 1_545 S | |
| Co156 O125 2.205 1_545 S | |