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data_TOVNIB01
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   13.0824(19)
_cell_length_b                   18.808(3)
_cell_length_c                   29.608(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7285.16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.31310(5) 0.60885(3) 0.68001(2)
Cl1 Cl 0.43866(11) 0.64348(7) 0.73411(5)
O1 O 0.3737(3) 0.53274(16) 0.64948(11)
C1 C 0.3668(4) 0.4633(2) 0.65431(15)
C2 C 0.4247(4) 0.4177(2) 0.62587(15)
C3 C 0.4104(4) 0.3454(2) 0.63086(17)
H1 H 0.4485 0.3157 0.6122
C4 C 0.3438(4) 0.3129(2) 0.66135(17)
C5 C 0.2887(4) 0.3577(2) 0.68924(17)
H2 H 0.2432 0.3384 0.7100
C6 C 0.3001(4) 0.4327(2) 0.68683(14)
C7 C 0.2427(4) 0.4739(2) 0.71767(15)
H3 H 0.2009 0.4492 0.7376
N1 N 0.2423(3) 0.54240(18) 0.72102(12)
C8 C 0.1807(4) 0.5806(2) 0.75461(14)
H4 H 0.2285 0.6045 0.7751
C9 C 0.1084(4) 0.5378(3) 0.78356(17)
H5 H 0.1466 0.5029 0.8008
H6 H 0.0601 0.5127 0.7645
C10 C 0.0507(5) 0.5872(3) 0.81574(18)
H7 H 0.0020 0.5596 0.8332
H8 H 0.0988 0.6086 0.8367
C11 C -0.0055(5) 0.6454(3) 0.7903(2)
H9 H -0.0386 0.6767 0.8118
H10 H -0.0582 0.6241 0.7717
C12 C 0.0661(4) 0.6887(3) 0.76060(18)
H11 H 0.0271 0.7232 0.7434
H12 H 0.1146 0.7142 0.7793
C13 C 0.1227(4) 0.6394(2) 0.72874(16)
H13 H 0.0716 0.6161 0.7096
N2 N 0.1992(3) 0.67305(19) 0.69841(12)
C14 C 0.1884(4) 0.7380(2) 0.68476(15)
H14 H 0.1387 0.7651 0.6992
C15 C 0.2449(4) 0.7724(2) 0.64980(16)
C16 C 0.2173(4) 0.8432(3) 0.63910(18)
H15 H 0.1698 0.8669 0.6570
C17 C 0.2598(5) 0.8772(3) 0.60264(18)
C18 C 0.3346(5) 0.8403(3) 0.57872(18)
H16 H 0.3663 0.8639 0.5550
C19 C 0.3653(4) 0.7721(3) 0.58729(19)
C20 C 0.3197(4) 0.7359(2) 0.62413(15)
O2 O 0.3436(3) 0.66906(16) 0.63211(11)
C21 C 0.4937(4) 0.4479(3) 0.58812(15)
C22 C 0.5679(5) 0.5039(3) 0.6053(2)
H17 H 0.6028 0.4862 0.6315
H18 H 0.5309 0.5462 0.6131
H19 H 0.6169 0.5146 0.5822
C23 C 0.4242(6) 0.4788(4) 0.5524(2)
H20 H 0.3779 0.5119 0.5662
H21 H 0.3861 0.4412 0.5383
H22 H 0.4646 0.5029 0.5301
C24 C 0.5603(5) 0.3892(3) 0.5675(2)
H23 H 0.5173 0.3529 0.5549
H24 H 0.6030 0.3689 0.5905
H25 H 0.6024 0.4091 0.5441
C25 C 0.3251(4) 0.2329(2) 0.6611(2)
C26 C 0.2403(7) 0.2182(4) 0.6265(3)
H26 H 0.2625 0.1819 0.6060
H27 H 0.2257 0.2609 0.6100
H28 H 0.1798 0.2026 0.6419
C27 C 0.4223(6) 0.1918(3) 0.6500(3)
H29 H 0.4809 0.2202 0.6573
H30 H 0.4232 0.1806 0.6183
H31 H 0.4240 0.1486 0.6672
C28 C 0.2908(6) 0.2060(3) 0.7074(2)
H32 H 0.2661 0.1582 0.7046
H33 H 0.2371 0.2360 0.7187
H34 H 0.3476 0.2071 0.7279
C29 C 0.2300(6) 0.9523(3) 0.5875(2)
C30 C 0.1585(7) 0.9872(4) 0.6209(3)
H35 H 0.1509 1.0366 0.6135
H36 H 0.1863 0.9829 0.6508
H37 H 0.0930 0.9642 0.6197
C31 C 0.3243(7) 0.9990(3) 0.5841(3)
H38 H 0.3154 1.0328 0.5601
H39 H 0.3830 0.9699 0.5779
H40 H 0.3342 1.0237 0.6121
C32 C 0.1851(9) 0.9473(4) 0.5409(3)
H41 H 0.1724 0.8983 0.5337
H42 H 0.2321 0.9670 0.5194
H43 H 0.1219 0.9733 0.5399
C33 C 0.4470(6) 0.7338(3) 0.5582(3)
C34 C 0.4923(8) 0.7844(4) 0.5220(3)
H44 H 0.5591 0.7681 0.5135
H45 H 0.4973 0.8316 0.5342
H46 H 0.4486 0.7849 0.4960
C35 C 0.3941(8) 0.6717(4) 0.5327(2)
H47 H 0.4359 0.6299 0.5345
H48 H 0.3849 0.6846 0.5015
H49 H 0.3287 0.6624 0.5461
C36 C 0.5332(6) 0.7060(4) 0.5883(3)
H50 H 0.5049 0.6882 0.6160
H51 H 0.5799 0.7440 0.5949
H52 H 0.5688 0.6685 0.5730
Mn2 Mn 0.19108(5) 0.91613(3) 0.82443(2)
Cl2 Cl 0.06883(13) 0.89367(8) 0.76663(5)
O3 O 0.1660(3) 0.85349(17) 0.87257(11)
C37 C 0.1968(4) 0.7882(2) 0.88115(15)
C38 C 0.1622(4) 0.7543(2) 0.92179(16)
C39 C 0.1948(5) 0.6863(2) 0.92999(15)
H53 H 0.1702 0.6637 0.9557
C40 C 0.2635(4) 0.6479(2) 0.90204(16)
C41 C 0.2972(4) 0.6817(2) 0.86433(15)
H54 H 0.3421 0.6583 0.8450
C42 C 0.2653(4) 0.7524(2) 0.85375(15)
C43 C 0.3100(4) 0.7846(2) 0.81424(13)
H55 H 0.3560 0.7573 0.7977
N3 N 0.2914(3) 0.84843(18) 0.79984(11)
C44 C 0.3407(4) 0.8772(2) 0.75920(15)
H56 H 0.2889 0.8792 0.7353
C45 C 0.4330(4) 0.8374(3) 0.74043(16)
H57 H 0.4864 0.8352 0.7631
H58 H 0.4137 0.7891 0.7327
C46 C 0.4726(5) 0.8757(3) 0.69861(17)
H59 H 0.5339 0.8520 0.6879
H60 H 0.4216 0.8729 0.6749
C47 C 0.4967(5) 0.9531(3) 0.70814(19)
H61 H 0.5167 0.9762 0.6802
H62 H 0.5539 0.9558 0.7289
C48 C 0.4054(4) 0.9926(3) 0.72846(18)
H63 H 0.4247 1.0411 0.7357
H64 H 0.3498 0.9942 0.7068
C49 C 0.3711(4) 0.9543(2) 0.77076(15)
H65 H 0.4289 0.9527 0.7918
N4 N 0.2831(3) 0.98630(18) 0.79455(12)
C50 C 0.2794(4) 1.0547(2) 0.80060(14)
H66 H 0.3305 1.0816 0.7870
C51 C 0.2043(4) 1.0925(2) 0.82612(15)
C52 C 0.2128(4) 1.1675(2) 0.82630(16)
H67 H 0.2643 1.1890 0.8095
C53 C 0.1466(4) 1.2094(2) 0.85084(17)
C54 C 0.0686(4) 1.1736(2) 0.87402(15)
H68 H 0.0203 1.2012 0.8890
C55 C 0.0576(4) 1.1002(2) 0.87641(14)
C56 C 0.1292(4) 1.0584(2) 0.85206(15)
O4 O 0.1268(3) 0.98864(16) 0.85648(11)
C57 C 0.0901(5) 0.7937(3) 0.95454(19)
C58 C -0.0066(5) 0.8182(4) 0.9303(3)
H69 H 0.0112 0.8377 0.9014
H70 H -0.0402 0.8540 0.9480
H71 H -0.0517 0.7785 0.9262
C59 C 0.1501(6) 0.8567(3) 0.9754(2)
H72 H 0.1165 0.9005 0.9679
H73 H 0.2184 0.8572 0.9635
H74 H 0.1526 0.8514 1.0076
C60 C 0.0584(8) 0.7457(4) 0.9939(2)
H75 H 0.0591 0.7727 1.0215
H76 H 0.1055 0.7068 0.9964
H77 H -0.0092 0.7277 0.9887
C61 C 0.2966(5) 0.5730(2) 0.91565(17)
C62 C 0.3581(10) 0.5787(5) 0.9588(3)
H78 H 0.3164 0.5648 0.9839
H79 H 0.3802 0.6270 0.9628
H80 H 0.4166 0.5481 0.9569
C63 C 0.2008(7) 0.5288(3) 0.9266(3)
H81 H 0.1411 0.5582 0.9238
H82 H 0.2054 0.5111 0.9570
H83 H 0.1960 0.4896 0.9060
C64 C 0.3485(7) 0.5352(4) 0.8792(2)
H84 H 0.3153 0.5456 0.8511
H85 H 0.3457 0.4850 0.8848
H86 H 0.4185 0.5503 0.8778
C65 C 0.1576(4) 1.2902(3) 0.8549(2)
C66 C 0.2457(8) 1.3178(3) 0.8259(4)
H87 H 0.3057 1.2897 0.8315
H88 H 0.2592 1.3665 0.8334
H89 H 0.2275 1.3143 0.7946
C67 C 0.0632(6) 1.3268(3) 0.8432(5)
H90 H 0.0310 1.3030 0.8183
H91 H 0.0783 1.3750 0.8348
H92 H 0.0180 1.3267 0.8687
C68 C 0.1831(8) 1.3075(4) 0.9040(3)
H93 H 0.2086 1.3553 0.9060
H94 H 0.2342 1.2751 0.9148
H95 H 0.1226 1.3031 0.9221
C69 C -0.0241(4) 1.0660(3) 0.90648(16)
C70 C -0.1012(4) 1.1205(3) 0.92525(18)
H96 H -0.1290 1.1033 0.9532
H97 H -0.1555 1.1273 0.9038
H98 H -0.0672 1.1650 0.9304
C71 C 0.0292(5) 1.0314(3) 0.94665(18)
H99 H 0.0743 0.9947 0.9361
H100 H -0.0210 1.0111 0.9665
H101 H 0.0679 1.0667 0.9627
C72 C -0.0865(4) 1.0099(3) 0.88017(19)
H102 H -0.0552 0.9640 0.8837
H103 H -0.0880 1.0223 0.8487
H104 H -0.1550 1.0084 0.8917

#END
