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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
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