|
|
|
|
|
data_Co5P2H40C46(N4O11)2
|
|
|
_symmetry_space_group_name_H-M 'P 1'
|
|
|
_cell_length_a 9.19056549
|
|
|
_cell_length_b 10.13756169
|
|
|
_cell_length_c 29.78670263
|
|
|
_cell_angle_alpha 89.98465940
|
|
|
_cell_angle_beta 90.00001230
|
|
|
_cell_angle_gamma 90.00113133
|
|
|
_symmetry_Int_Tables_number 1
|
|
|
_chemical_formula_structural Co5P2H40C46(N4O11)2
|
|
|
_chemical_formula_sum 'Co10 P4 H80 C92 N16 O44'
|
|
|
_cell_volume 2775.22473855
|
|
|
_cell_formula_units_Z 2
|
|
|
loop_
|
|
|
_symmetry_equiv_pos_site_id
|
|
|
_symmetry_equiv_pos_as_xyz
|
|
|
1 'x, y, z'
|
|
|
loop_
|
|
|
_atom_site_type_symbol
|
|
|
_atom_site_label
|
|
|
_atom_site_symmetry_multiplicity
|
|
|
_atom_site_fract_x
|
|
|
_atom_site_fract_y
|
|
|
_atom_site_fract_z
|
|
|
_atom_site_occupancy
|
|
|
_atom_site_pbe_bader_charge
|
|
|
_atom_site_pbe_bader_spin_density
|
|
|
_atom_site_pbe_cm5_charge
|
|
|
_atom_site_pbe_ddec_charge
|
|
|
_atom_site_pbe_ddec_spin_density
|
|
|
_atom_site_pbe_ddec_sum_bond_order
|
|
|
_atom_site_pbe_magmom
|
|
|
Co Co0 1 0.90043642 0.88195754 0.77892825 1 1.284183 2.615393 0.640972 0.983367 2.816114 2.284483 2.595
|
|
|
Co Co1 1 0.15128988 0.57653388 0.90664097 1 1.248279 2.586009 0.690465 0.979448 2.749476 2.492231 2.528
|
|
|
Co Co2 1 0.01282616 0.48817333 0.37522142 1 1.360821 2.659053 0.688238 1.101278 2.888522 2.437077 2.648
|
|
|
Co Co3 1 0.17590873 0.89852642 0.34301735 1 1.252568 2.590669 0.69147 0.989332 2.757249 2.47794 2.534
|
|
|
Co Co4 1 0.92592135 0.59790863 0.47177780 1 1.278859 2.611151 0.638798 0.972442 2.817899 2.278885 2.591
|
|
|
Co Co5 1 0.09958134 0.38194524 0.27894702 1 1.284075 2.615488 0.641082 0.983602 2.816093 2.284121 2.595
|
|
|
Co Co6 1 0.84873433 0.07650111 0.40667145 1 1.248149 2.585953 0.690382 0.979342 2.749392 2.492513 2.528
|
|
|
Co Co7 1 0.98716349 0.98817877 0.87518584 1 1.361193 2.659172 0.68844 1.101405 2.888627 2.438021 2.649
|
|
|
Co Co8 1 0.82410615 0.39850949 0.84298995 1 1.252594 2.590658 0.691466 0.989369 2.757369 2.478027 2.534
|
|
|
Co Co9 1 0.07409247 0.09791094 0.97174707 1 1.278225 2.611117 0.638739 0.972382 2.817657 2.27757 2.591
|
|
|
P P10 1 0.12947198 0.19995571 0.37179026 1 3.414507 0.015365 0.349043 1.274312 0.019545 5.405621 0.014
|
|
|
P P11 1 0.89585332 0.77702076 0.37933001 1 3.412837 0.015289 0.348987 1.27447 0.019628 5.404876 0.014
|
|
|
P P12 1 0.87051790 0.69994784 0.87176841 1 3.414414 0.015374 0.348927 1.27418 0.019553 5.405241 0.014
|
|
|
P P13 1 0.10415675 0.27699799 0.87929787 1 3.411555 0.015298 0.348829 1.273977 0.019627 5.405427 0.014
|
|
|
H H14 1 0.47717926 0.46242300 0.46540181 1 0.105003 0.000432 0.104544 0.104616 0.000184 1.03386 0.0
|
|
|
H H15 1 0.40535008 0.15821445 0.33820574 1 0.10249 0.000305 0.103862 0.10041 -9e-06 1.046528 0.0
|
|
|
H H16 1 0.55159627 0.50997496 0.28693161 1 0.095415 0.000448 0.106226 0.108101 0.000187 1.029678 0.0
|
|
|
H H17 1 0.61681983 0.82073928 0.41293600 1 0.059397 0.000401 0.104011 0.103009 6.5e-05 1.029742 0.0
|
|
|
H H18 1 0.19996072 0.71446289 0.25207183 1 0.163409 0.000464 0.146415 0.125483 -0.000313 0.973852 0.001
|
|
|
H H19 1 0.49122099 0.97825033 0.31544644 1 0.095199 0.001312 0.121287 0.116452 0.000451 1.009484 0.001
|
|
|
H H20 1 0.63871748 0.84185713 0.24917702 1 0.107877 0.000893 0.129681 0.133556 0.000365 0.993335 0.0
|
|
|
H H21 1 0.36326169 0.59876889 0.19894337 1 0.098795 9e-05 0.121741 0.115839 -1.5e-05 0.955899 0.0
|
|
|
H H22 1 0.55025564 0.59937964 0.21508769 1 0.108839 0.000189 0.115554 0.107261 8.8e-05 1.006081 0.0
|
|
|
H H23 1 0.28524388 0.72131787 0.13220964 1 0.054211 0.000112 0.102842 0.10793 5.9e-05 0.996003 0.0
|
|
|
H H24 1 0.60557788 0.92888107 0.05336995 1 0.127303 0.000125 0.103888 0.117167 7.7e-05 1.031323 0.0
|
|
|
H H25 1 0.79151048 0.88466650 0.11159289 1 0.078006 0.00057 0.103775 0.103633 0.000294 0.988025 0.0
|
|
|
H H26 1 0.72525962 0.75530814 0.18016315 1 0.090472 0.000128 0.106313 0.1117 6.5e-05 1.007875 0.0
|
|
|
H H27 1 0.21184942 0.85701144 0.06504561 1 0.113811 0.000185 0.115664 0.108611 5.2e-05 0.968906 0.0
|
|
|
H H28 1 0.34565712 0.94168510 0.03364294 1 0.12075 -0.000118 0.11399 0.104178 -0.000197 0.997411 0.0
|
|
|
H H29 1 0.11147712 0.75742668 0.99172899 1 0.17317 0.000518 0.148406 0.128626 -0.000336 0.970611 0.001
|
|
|
H H30 1 0.55179608 0.67802713 0.02414506 1 0.140859 0.000889 0.124465 0.126604 0.00037 1.016526 0.0
|
|
|
H H31 1 0.46891721 0.52407912 0.95130265 1 0.101134 0.001217 0.123789 0.120829 0.000399 0.986794 0.001
|
|
|
H H32 1 0.55719122 0.80785520 0.76286207 1 0.172858 0.000475 0.135622 0.111154 -4.8e-05 1.029286 0.0
|
|
|
H H33 1 0.93476350 0.63650136 0.70730177 1 0.126309 0.000725 0.11562 0.115391 0.000108 1.016258 0.001
|
|
|
H H34 1 0.68931379 0.52120957 0.66791514 1 0.115891 0.00085 0.115899 0.114647 0.000345 1.025304 0.0
|
|
|
H H35 1 0.36130811 0.64284446 0.72920158 1 0.125454 0.000258 0.118569 0.11277 0.000161 0.983806 0.0
|
|
|
H H36 1 0.41999758 0.53877367 0.68449588 1 0.086645 0.000209 0.108574 0.091709 8.7e-05 1.012138 0.0
|
|
|
H H37 1 0.48703383 0.65001890 0.60877600 1 0.070454 1.1e-05 0.097452 0.101145 -8e-06 1.025357 0.0
|
|
|
H H38 1 0.26998311 0.85918926 0.71537411 1 0.079491 2.5e-05 0.10661 0.120567 -7.6e-05 1.019736 0.0
|
|
|
H H39 1 0.20033966 0.03536656 0.66173352 1 0.063113 0.000549 0.100133 0.096463 0.000286 1.026989 0.0
|
|
|
H H40 1 0.27515969 0.02053442 0.58163375 1 0.05224 3.8e-05 0.101225 0.103744 7e-06 1.002891 0.0
|
|
|
H H41 1 0.37296677 0.74358801 0.52413616 1 0.121791 0.000163 0.122713 0.122919 8.1e-05 0.980046 0.0
|
|
|
H H42 1 0.39557444 0.91608567 0.52357755 1 0.067319 0.000181 0.112511 0.098129 8e-05 0.978234 0.0
|
|
|
H H43 1 0.57916527 0.65280979 0.48421456 1 0.151228 0.000453 0.134268 0.107137 -4.5e-05 1.045524 0.0
|
|
|
H H44 1 0.67648354 0.94987447 0.57923925 1 0.109347 0.000866 0.11995 0.120685 0.000357 1.009753 0.0
|
|
|
H H45 1 0.93478648 0.85156453 0.54290284 1 0.113813 0.000662 0.115801 0.112124 6.9e-05 1.014285 0.001
|
|
|
H H46 1 0.09549767 0.46474063 0.52189386 1 0.657992 0.000479 0.278194 0.369747 0.00036 0.985747 0.001
|
|
|
H H47 1 0.03450279 0.59012575 0.54972303 1 0.590552 -0.000427 0.315616 0.394869 -0.000708 0.888611 0.0
|
|
|
H H48 1 0.18892239 0.72527907 0.47053807 1 0.635189 6e-05 0.284002 0.376897 -4.5e-05 0.97104 0.0
|
|
|
H H49 1 0.05489031 0.81948180 0.46617093 1 0.61696 -4.8e-05 0.311937 0.400348 -0.0004 0.892985 0.0
|
|
|
H H50 1 0.17010459 0.75693730 0.77992331 1 0.656703 0.000169 0.283957 0.376513 0.000101 0.973598 0.0
|
|
|
H H51 1 0.03479527 0.66537231 0.78460501 1 0.613605 1e-06 0.312735 0.39927 -0.000384 0.892138 0.0
|
|
|
H H52 1 0.98815177 0.91997115 0.69695635 1 0.594002 -0.000436 0.311944 0.389216 -0.000668 0.903941 0.0
|
|
|
H H53 1 0.05483499 0.03199498 0.72934052 1 0.641287 0.000659 0.279623 0.370432 0.000492 0.985187 0.001
|
|
|
H H54 1 0.52281857 0.96241999 0.96537156 1 0.105377 0.000431 0.104518 0.104589 0.000184 1.033793 0.0
|
|
|
H H55 1 0.59465302 0.65822951 0.83817488 1 0.10282 0.000304 0.103933 0.10059 -9e-06 1.046302 0.0
|
|
|
H H56 1 0.44836006 0.00993773 0.78689575 1 0.095674 0.000448 0.106265 0.108022 0.000187 1.029998 0.0
|
|
|
H H57 1 0.38319556 0.32070212 0.91289107 1 0.060533 0.000399 0.104129 0.10317 6.4e-05 1.029609 0.0
|
|
|
H H58 1 0.80003488 0.21443941 0.75205213 1 0.163096 0.000464 0.14639 0.125535 -0.000313 0.973928 0.001
|
|
|
H H59 1 0.50879018 0.47824829 0.81542613 1 0.095659 0.001311 0.121364 0.116466 0.000452 1.009291 0.001
|
|
|
H H60 1 0.36127980 0.34182856 0.74916468 1 0.107547 0.000894 0.129726 0.133723 0.000365 0.99336 0.0
|
|
|
H H61 1 0.63671721 0.09873522 0.69893673 1 0.098245 9e-05 0.121773 0.115862 -1.5e-05 0.955955 0.0
|
|
|
H H62 1 0.44972111 0.09933765 0.71508270 1 0.108497 0.000189 0.115611 0.107482 8.8e-05 1.006079 0.0
|
|
|
H H63 1 0.71475617 0.22130904 0.63221181 1 0.054134 0.000112 0.102827 0.107962 5.9e-05 0.995976 0.0
|
|
|
H H64 1 0.39443645 0.42889596 0.55337722 1 0.127817 0.000125 0.103905 0.117254 7.7e-05 1.031209 0.0
|
|
|
H H65 1 0.20849312 0.38465347 0.61159772 1 0.077732 0.000571 0.103814 0.103689 0.000294 0.988044 0.0
|
|
|
H H66 1 0.27473248 0.25526387 0.68016352 1 0.090684 0.000128 0.106224 0.111607 6.5e-05 1.007693 0.0
|
|
|
H H67 1 0.78816443 0.35704609 0.56505664 1 0.113517 0.000185 0.115658 0.108548 5.2e-05 0.968927 0.0
|
|
|
H H68 1 0.65435313 0.44169673 0.53365088 1 0.120805 -0.000118 0.113994 0.104152 -0.000197 0.997504 0.0
|
|
|
H H69 1 0.88854453 0.25742848 0.49174784 1 0.172998 0.000518 0.148356 0.128591 -0.000335 0.970641 0.001
|
|
|
H H70 1 0.44822148 0.17803190 0.52416103 1 0.140737 0.000889 0.124548 0.126788 0.000369 1.016699 0.0
|
|
|
H H71 1 0.53110369 0.02406547 0.45132781 1 0.101935 0.001216 0.123705 0.120834 0.000399 0.986846 0.001
|
|
|
H H72 1 0.44283797 0.30779552 0.26288977 1 0.172306 0.000475 0.135615 0.111287 -4.7e-05 1.02894 0.0
|
|
|
H H73 1 0.06523908 0.13647926 0.20733125 1 0.126471 0.000726 0.115639 0.115337 0.000108 1.015984 0.001
|
|
|
H H74 1 0.31066124 0.02122901 0.16792092 1 0.115585 0.00085 0.115944 0.114618 0.000345 1.025152 0.0
|
|
|
H H75 1 0.63870333 0.14283543 0.22920024 1 0.125327 0.000258 0.118563 0.112696 0.000161 0.983791 0.0
|
|
|
H H76 1 0.57998871 0.03876352 0.18449721 1 0.086499 0.000209 0.108552 0.091578 8.7e-05 1.012113 0.0
|
|
|
H H77 1 0.51298206 0.15000170 0.10877496 1 0.070214 1.1e-05 0.097402 0.101163 -8e-06 1.025424 0.0
|
|
|
H H78 1 0.73001454 0.35917892 0.21537243 1 0.079576 2.5e-05 0.106627 0.120546 -7.6e-05 1.019683 0.0
|
|
|
H H79 1 0.79964872 0.53536874 0.16173370 1 0.063138 0.000549 0.100169 0.096563 0.000286 1.026881 0.0
|
|
|
H H80 1 0.72483596 0.52053135 0.08163257 1 0.05245 3.8e-05 0.101245 0.103711 7e-06 1.002925 0.0
|
|
|
H H81 1 0.62703916 0.24358382 0.02413046 1 0.121634 0.000163 0.122722 0.122896 8.1e-05 0.980232 0.0
|
|
|
H H82 1 0.60441349 0.41608290 0.02357724 1 0.067441 0.000181 0.112478 0.098034 8e-05 0.978236 0.0
|
|
|
H H83 1 0.42083016 0.15280092 0.98420631 1 0.151004 0.000453 0.134251 0.107113 -4.5e-05 1.04547 0.0
|
|
|
H H84 1 0.32351276 0.44985384 0.07923954 1 0.109385 0.000865 0.119939 0.120622 0.000357 1.00973 0.0
|
|
|
H H85 1 0.06521854 0.35152754 0.04289971 1 0.114213 0.000661 0.115815 0.112182 6.9e-05 1.01444 0.001
|
|
|
H H86 1 0.90447718 0.96473157 0.02186849 1 0.658304 0.000471 0.278065 0.369641 0.000359 0.985838 0.001
|
|
|
H H87 1 0.96548565 0.09011010 0.04970859 1 0.590902 -0.000427 0.315439 0.394543 -0.000708 0.88859 0.0
|
|
|
H H88 1 0.81107136 0.22527673 0.97050971 1 0.635329 5.9e-05 0.28411 0.377014 -4.7e-05 0.970831 0.0
|
|
|
H H89 1 0.94509896 0.31950611 0.96615777 1 0.616508 -5e-05 0.311988 0.400315 -0.000402 0.892933 0.0
|
|
|
H H90 1 0.82988324 0.25693467 0.27995759 1 0.656023 0.000173 0.284025 0.376442 0.000102 0.973667 0.0
|
|
|
H H91 1 0.96519274 0.16535769 0.28462481 1 0.612264 4e-06 0.312761 0.399303 -0.000385 0.892242 0.0
|
|
|
H H92 1 0.01182761 0.41998472 0.19698158 1 0.594759 -0.000436 0.311999 0.389324 -0.000667 0.904187 0.0
|
|
|
H H93 1 0.94515879 0.53197902 0.22937825 1 0.64102 0.00066 0.27964 0.370401 0.000491 0.98522 0.001
|
|
|
C C94 1 0.30227703 0.25997245 0.39237849 1 -0.506309 0.00433 -0.01355 -0.184799 -0.000387 3.94115 0.003
|
|
|
C C95 1 0.32136822 0.34758520 0.42865779 1 -0.03682 0.005224 -0.002845 -0.013228 0.002241 3.919298 0.004
|
|
|
C C96 1 0.46164084 0.39436027 0.43763523 1 0.041332 -0.001432 -0.075113 -0.09942 -0.002062 3.936098 -0.001
|
|
|
C C97 1 0.58103140 0.36248458 0.41066386 1 0.023722 0.012295 -0.014025 -0.057764 0.006297 3.953326 0.01
|
|
|
C C98 1 0.56160073 0.27537964 0.37435656 1 -0.13628 -0.000509 -0.003365 -0.037274 -0.001834 3.938227 0.0
|
|
|
C C99 1 0.42308857 0.22438536 0.36647452 1 -0.007869 0.003881 -0.083149 -0.10543 0.001785 3.979984 0.003
|
|
|
C C100 1 0.20080166 0.39812930 0.45830513 1 1.577152 -0.000359 0.226681 0.615332 -0.00136 4.115065 0.0
|
|
|
C C101 1 0.72639200 0.42338914 0.41908676 1 1.531455 -0.006988 0.216849 0.582311 -0.009311 4.176832 -0.005
|
|
|
C C102 1 0.67704583 0.23299288 0.34138714 1 1.606955 0.001827 0.224179 0.614063 0.001624 4.165301 0.001
|
|
|
C C103 1 0.72256518 0.71764993 0.35929603 1 -0.547774 0.004418 -0.015183 -0.192165 -0.000234 3.953706 0.003
|
|
|
C C104 1 0.70527692 0.62990175 0.32299148 1 -0.001868 0.0051 -0.003391 -0.014401 0.002136 3.928799 0.004
|
|
|
C C105 1 0.56641223 0.57969678 0.31426713 1 -0.020059 -0.001356 -0.075416 -0.101304 -0.002055 3.936069 -0.001
|
|
|
C C106 1 0.44624805 0.61127403 0.34093006 1 0.046638 0.012339 -0.013155 -0.056708 0.006332 3.952031 0.01
|
|
|
C C107 1 0.46336658 0.69997624 0.37690246 1 -0.085678 -0.000367 -0.003475 -0.0375 -0.001643 3.936293 0.0
|
|
|
C C108 1 0.60111493 0.75255937 0.38505223 1 0.035075 0.003701 -0.082413 -0.103286 0.001737 3.982069 0.003
|
|
|
C C109 1 0.82692944 0.58483930 0.29265882 1 1.535942 -0.000845 0.22702 0.616587 -0.001936 4.108151 0.0
|
|
|
C C110 1 0.30130527 0.55041777 0.33178044 1 1.555882 -0.006904 0.215335 0.580397 -0.009117 4.184172 -0.005
|
|
|
C C111 1 0.34475410 0.74151637 0.40896987 1 1.598527 0.002505 0.223869 0.615581 0.00225 4.165148 0.002
|
|
|
C C112 1 0.29614803 0.77211297 0.25982778 1 0.965372 -0.001909 0.145964 0.095716 -0.002852 3.922095 0.0
|
|
|
C C113 1 0.45061769 0.90668180 0.29156168 1 0.379036 0.000256 0.002328 -0.018907 -0.000467 3.996544 0.0
|
|
|
C C114 1 0.52523261 0.84048263 0.25876107 1 0.379699 0.00586 0.006279 -0.095568 0.00285 3.91676 0.004
|
|
|
C C115 1 0.45968191 0.66126636 0.20339167 1 0.267158 0.001262 -0.042594 -0.116733 0.000666 3.882049 0.001
|
|
|
C C116 1 0.50061377 0.73219253 0.16074967 1 -0.059065 -0.000235 -0.012471 0.097021 -0.000314 4.000594 0.0
|
|
|
C C117 1 0.39627335 0.75812096 0.12781089 1 -0.06436 0.000682 -0.09283 -0.199079 0.000337 3.967286 0.0
|
|
|
C C118 1 0.43261792 0.82988518 0.08922411 1 -0.003639 -4.2e-05 -0.016524 0.084611 -0.000127 4.018592 0.0
|
|
|
C C119 1 0.57490130 0.87671788 0.08395584 1 -0.055972 0.000712 -0.091278 -0.144119 0.000391 3.973724 0.0
|
|
|
C C120 1 0.68022315 0.85008327 0.11652618 1 -0.078657 0.000126 -0.088526 -0.065671 5e-05 4.016105 0.0
|
|
|
C C121 1 0.64342703 0.77780783 0.15472095 1 -0.060239 0.000689 -0.089442 -0.147188 0.000339 3.982124 0.0
|
|
|
C C122 1 0.32361396 0.85014120 0.05225131 1 0.240466 0.001011 -0.044751 -0.108982 0.000476 3.879128 0.001
|
|
|
C C123 1 0.21762242 0.71064314 0.99122547 1 0.961868 -0.001312 0.147473 0.101149 -0.00209 3.902314 0.0
|
|
|
C C124 1 0.44797318 0.66726599 0.00739503 1 0.249582 0.006626 0.002455 -0.105705 0.003256 3.926773 0.005
|
|
|
C C125 1 0.40552252 0.59264579 0.97125990 1 0.452798 -8.4e-05 0.000975 -0.024424 -0.000694 4.014718 0.0
|
|
|
C C126 1 0.62894132 0.74799171 0.74234179 1 0.95733 -0.002069 0.143062 0.104598 -0.00265 3.874104 -0.001
|
|
|
C C127 1 0.82010700 0.65632964 0.71235089 1 0.384177 -0.001266 -0.010495 -0.037948 -0.002114 4.01795 -0.001
|
|
|
C C128 1 0.70062079 0.59850219 0.69282388 1 0.289169 0.004481 -0.008413 -0.118382 0.002293 3.959636 0.003
|
|
|
C C129 1 0.42877615 0.63820385 0.69884207 1 0.235512 0.00121 -0.047216 -0.118441 0.00066 3.89422 0.001
|
|
|
C C130 1 0.38159629 0.74228405 0.66546132 1 -0.051455 -0.000253 -0.014162 0.09716 -0.000323 3.980934 0.0
|
|
|
C C131 1 0.42315511 0.73440731 0.62037133 1 -0.044973 0.000601 -0.093965 -0.188963 0.000287 3.941855 0.0
|
|
|
C C132 1 0.30054044 0.85111110 0.68015074 1 -0.058624 0.000454 -0.093485 -0.143626 0.00016 3.960659 0.0
|
|
|
C C133 1 0.26134262 0.95002831 0.64993198 1 6e-05 0.000229 -0.09733 -0.082386 9.8e-05 4.052095 0.0
|
|
|
C C134 1 0.30398734 0.94189765 0.60503896 1 -0.092241 0.000517 -0.095577 -0.14628 0.000252 3.997863 0.0
|
|
|
C C135 1 0.38520097 0.83401250 0.58991931 1 0.011862 -4.4e-05 -0.015158 0.094109 -0.000134 4.000412 0.0
|
|
|
C C136 1 0.42822651 0.82544775 0.54117007 1 0.307656 0.001109 -0.045212 -0.117108 0.000672 3.901255 0.001
|
|
|
C C137 1 0.64372892 0.71697015 0.50544257 1 0.967241 -0.000897 0.139726 0.092933 -0.001412 3.904152 0.0
|
|
|
C C138 1 0.69673391 0.87351592 0.55459993 1 0.320392 0.004551 -0.006216 -0.117747 0.002354 3.962441 0.003
|
|
|
C C139 1 0.82283115 0.82355331 0.53654761 1 0.380463 -0.001017 -0.007701 -0.03129 -0.001941 4.012212 -0.001
|
|
|
C C140 1 0.69772180 0.75997143 0.89235396 1 -0.506616 0.004322 -0.013798 -0.185158 -0.000393 3.940969 0.003
|
|
|
C C141 1 0.67860750 0.84758383 0.92863326 1 -0.038135 0.005224 -0.002685 -0.013302 0.00224 3.919193 0.004
|
|
|
C C142 1 0.53834026 0.89435052 0.93760899 1 0.042791 -0.001433 -0.075188 -0.099011 -0.002062 3.935815 -0.001
|
|
|
C C143 1 0.41895226 0.86247282 0.91063324 1 0.023673 0.012297 -0.01416 -0.058692 0.006297 3.953752 0.01
|
|
|
C C144 1 0.43840603 0.77538109 0.87432431 1 -0.1372 -0.00051 -0.003137 -0.036425 -0.001835 3.937557 0.0
|
|
|
C C145 1 0.57690620 0.72440007 0.86644466 1 -0.008981 0.003883 -0.083119 -0.105582 0.001786 3.980258 0.003
|
|
|
C C146 1 0.79918062 0.89812119 0.95828126 1 1.576063 -0.000352 0.226759 0.615152 -0.00136 4.115275 0.0
|
|
|
C C147 1 0.27362998 0.92340909 0.91906396 1 1.531904 -0.006992 0.21692 0.582739 -0.009319 4.176753 -0.005
|
|
|
C C148 1 0.32296544 0.73300714 0.84135224 1 1.590544 0.001815 0.224361 0.614652 0.001622 4.16422 0.001
|
|
|
C C149 1 0.27743488 0.21763829 0.85925856 1 -0.546638 0.0044 -0.015201 -0.191653 -0.000246 3.952507 0.003
|
|
|
C C150 1 0.29473209 0.12988157 0.82295331 1 -0.004083 0.005102 -0.003253 -0.014501 0.002137 3.928171 0.004
|
|
|
C C151 1 0.43357828 0.07964336 0.81423659 1 -0.020038 -0.001361 -0.075364 -0.101222 -0.002061 3.935976 -0.001
|
|
|
C C152 1 0.55375948 0.11121897 0.84089348 1 0.018112 0.012413 -0.013229 -0.055964 0.006332 3.950899 0.01
|
|
|
C C153 1 0.53663963 0.19992691 0.87686186 1 -0.085632 -0.000377 -0.003584 -0.038244 -0.00165 3.937223 0.0
|
|
|
C C154 1 0.39890984 0.25251343 0.88501399 1 0.034475 0.003704 -0.082708 -0.103816 0.001737 3.982278 0.003
|
|
|
C C155 1 0.17306879 0.08483764 0.79262138 1 1.534765 -0.000847 0.227035 0.616593 -0.001943 4.107049 0.0
|
|
|
C C156 1 0.69869113 0.05035743 0.83174351 1 1.582822 -0.006998 0.215557 0.580069 -0.009136 4.183469 -0.005
|
|
|
C C157 1 0.65522366 0.24146995 0.90893633 1 1.599102 0.002509 0.223776 0.616125 0.002249 4.164868 0.002
|
|
|
C C158 1 0.70384556 0.27209462 0.75981011 1 0.964422 -0.001909 0.145754 0.095034 -0.002856 3.922547 0.0
|
|
|
C C159 1 0.54938755 0.40666170 0.79154300 1 0.378708 0.000258 0.002144 -0.019153 -0.000465 3.996492 0.0
|
|
|
C C160 1 0.47475920 0.34045012 0.75875040 1 0.380059 0.00586 0.006195 -0.095816 0.00285 3.916944 0.004
|
|
|
C C161 1 0.54029836 0.16122309 0.70338466 1 0.267197 0.001262 -0.042879 -0.117418 0.000666 3.882517 0.001
|
|
|
C C162 1 0.49937673 0.23215631 0.66074672 1 -0.029861 -0.000236 -0.01245 0.097241 -0.000314 4.000534 0.0
|
|
|
C C163 1 0.60372423 0.25811011 0.62781406 1 -0.093483 0.000683 -0.092996 -0.199422 0.000337 3.967366 0.0
|
|
|
C C164 1 0.56739644 0.32989922 0.58923138 1 -0.003979 -4.2e-05 -0.016443 0.084757 -0.000127 4.018462 0.0
|
|
|
C C165 1 0.42511082 0.37672352 0.58396106 1 -0.056372 0.000712 -0.091268 -0.144273 0.000391 3.973314 0.0
|
|
|
C C166 1 0.31978405 0.35007422 0.61653068 1 -0.078592 0.000126 -0.088513 -0.065802 5e-05 4.015799 0.0
|
|
|
C C167 1 0.35657100 0.27778667 0.65472307 1 -0.06063 0.000689 -0.089382 -0.146973 0.000339 3.981313 0.0
|
|
|
C C168 1 0.67640301 0.35016013 0.55225961 1 0.241352 0.001011 -0.044845 -0.108853 0.000476 3.879142 0.001
|
|
|
C C169 1 0.78239822 0.21064200 0.49124598 1 0.962174 -0.001306 0.147485 0.101127 -0.002085 3.902034 0.0
|
|
|
C C170 1 0.55203434 0.16727750 0.50741270 1 0.248937 0.006631 0.002303 -0.105897 0.003259 3.92671 0.005
|
|
|
C C171 1 0.59449336 0.09263141 0.47128137 1 0.452773 -8.8e-05 0.001094 -0.024312 -0.000697 4.014557 0.0
|
|
|
C C172 1 0.37107894 0.24795953 0.24236287 1 0.957469 -0.002068 0.143075 0.104284 -0.002647 3.873995 -0.001
|
|
|
C C173 1 0.17990580 0.15631664 0.21237537 1 0.384656 -0.001272 -0.010641 -0.037833 -0.002115 4.018644 -0.001
|
|
|
C C174 1 0.29936572 0.09851132 0.19283869 1 0.288636 0.004482 -0.008262 -0.118246 0.002293 3.960147 0.003
|
|
|
C C175 1 0.57121558 0.13819254 0.19884408 1 0.235518 0.001209 -0.04719 -0.118145 0.00066 3.894175 0.001
|
|
|
C C176 1 0.61839770 0.24226771 0.16546163 1 -0.051583 -0.000253 -0.014116 0.097131 -0.000323 3.980858 0.0
|
|
|
C C177 1 0.57684630 0.23439128 0.12036895 1 -0.045218 0.000601 -0.093902 -0.189012 0.000287 3.941651 0.0
|
|
|
C C178 1 0.69945267 0.35110218 0.18014907 1 -0.058645 0.000453 -0.093435 -0.143388 0.00016 3.960817 0.0
|
|
|
C C179 1 0.73865046 0.45001905 0.14993232 1 0.0003 0.000229 -0.097451 -0.082764 9.8e-05 4.052121 0.0
|
|
|
C C180 1 0.69600880 0.44189456 0.10503831 1 -0.09241 0.000516 -0.095502 -0.14604 0.000252 3.997477 0.0
|
|
|
C C181 1 0.61480261 0.33399915 0.08991628 1 0.012454 -4.5e-05 -0.015213 0.094025 -0.000135 4.000198 0.0
|
|
|
C C182 1 0.57177795 0.32543267 0.04116602 1 0.30759 0.001108 -0.045126 -0.116833 0.000672 3.901151 0.001
|
|
|
C C183 1 0.35627533 0.21695720 0.00543583 1 0.967196 -0.00089 0.139701 0.092952 -0.001404 3.904076 0.0
|
|
|
C C184 1 0.30326616 0.37349400 0.05459820 1 0.320452 0.004551 -0.006131 -0.117449 0.002354 3.962019 0.003
|
|
|
C C185 1 0.17716456 0.32353027 0.03654050 1 0.37983 -0.001016 -0.00785 -0.031627 -0.001938 4.012469 -0.001
|
|
|
N N186 1 0.30795461 0.86267053 0.29212988 1 -1.207353 0.065931 -0.370116 -0.345024 0.033949 3.702337 0.044
|
|
|
N N187 1 0.42621275 0.75594237 0.23902976 1 -1.229652 0.001619 -0.24139 0.041692 -3.6e-05 3.784579 0.001
|
|
|
N N188 1 0.26205179 0.62135004 0.96131464 1 -1.218181 0.066706 -0.368084 -0.33653 0.034208 3.701943 0.046
|
|
|
N N189 1 0.32754614 0.74070741 0.01981344 1 -1.211466 0.001561 -0.240172 0.04312 4e-06 3.748679 0.001
|
|
|
N N190 1 0.77400967 0.74963621 0.74318816 1 -1.187367 0.05697 -0.353319 -0.309463 0.030021 3.586402 0.048
|
|
|
N N191 1 0.58065385 0.65711983 0.71230696 1 -1.214029 0.001765 -0.242858 0.043444 0.000506 3.779932 0.001
|
|
|
N N192 1 0.78849160 0.72557881 0.50593683 1 -1.190075 0.056404 -0.354204 -0.309653 0.029847 3.586245 0.047
|
|
|
N N193 1 0.58429284 0.80457845 0.53465330 1 -1.25022 0.002216 -0.244018 0.039897 0.000813 3.789161 0.001
|
|
|
N N194 1 0.69205076 0.36265897 0.79210854 1 -1.206394 0.065947 -0.369865 -0.344269 0.033951 3.702282 0.044
|
|
|
N N195 1 0.57377395 0.25590368 0.73902109 1 -1.229146 0.001619 -0.241114 0.04223 -3.6e-05 3.784261 0.001
|
|
|
N N196 1 0.73797015 0.12133518 0.46133913 1 -1.21824 0.066739 -0.368091 -0.336638 0.034221 3.701836 0.046
|
|
|
N N197 1 0.67246843 0.24072116 0.51982810 1 -1.211282 0.001562 -0.240057 0.043175 5e-06 3.748718 0.001
|
|
|
N N198 1 0.22600954 0.24961616 0.24321228 1 -1.186885 0.056949 -0.353338 -0.309453 0.030009 3.586788 0.048
|
|
|
N N199 1 0.41934701 0.15711344 0.21231837 1 -1.213758 0.001765 -0.24292 0.043316 0.000505 3.780388 0.001
|
|
|
N N200 1 0.21151502 0.22556333 0.00592806 1 -1.189635 0.056389 -0.353969 -0.30947 0.029834 3.586324 0.047
|
|
|
N N201 1 0.41570571 0.30455656 0.03465157 1 -1.250355 0.002218 -0.244116 0.039685 0.000814 3.788726 0.001
|
|
|
O O202 1 0.03620637 0.16235020 0.41246133 1 -1.409965 0.101156 -0.371956 -0.731924 0.048642 2.329761 0.072
|
|
|
O O203 1 0.15784115 0.08735068 0.33840435 1 -1.416638 0.099586 -0.376391 -0.758275 0.048795 2.400197 0.07
|
|
|
O O204 1 0.06815494 0.31747720 0.34409553 1 -1.39428 0.13353 -0.367763 -0.777636 0.070644 2.575549 0.105
|
|
|
O O205 1 0.08316194 0.44310702 0.44106495 1 -1.167623 0.079048 -0.299927 -0.593969 0.041491 2.470277 0.07
|
|
|
O O206 1 0.22382092 0.39784300 0.50043190 1 -1.181934 0.007258 -0.317711 -0.544115 0.003255 2.164047 0.006
|
|
|
O O207 1 0.74677340 0.48862819 0.45542342 1 -1.168298 0.068774 -0.313654 -0.578449 0.035764 2.388629 0.057
|
|
|
O O208 1 0.81979519 0.40564386 0.38845934 1 -1.139629 0.076457 -0.289539 -0.542209 0.040213 2.469439 0.065
|
|
|
O O209 1 0.76177296 0.13597187 0.35126785 1 -1.159856 0.091215 -0.33113 -0.5866 0.045996 2.388249 0.069
|
|
|
O O210 1 0.67393340 0.28394157 0.30275201 1 -1.176213 0.01657 -0.300805 -0.522785 0.007884 2.164426 0.014
|
|
|
O O211 1 0.86897807 0.88882390 0.41318551 1 -1.421853 0.10042 -0.375897 -0.759146 0.049164 2.40831 0.07
|
|
|
O O212 1 0.98712994 0.81544920 0.33832269 1 -1.408564 0.099411 -0.372829 -0.732226 0.04815 2.324883 0.069
|
|
|
O O213 1 0.95826278 0.65879330 0.40650287 1 -1.393347 0.135327 -0.367326 -0.773699 0.071395 2.573295 0.106
|
|
|
O O214 1 0.94193160 0.53374556 0.30956712 1 -1.160735 0.079171 -0.299913 -0.588436 0.041643 2.467344 0.07
|
|
|
O O215 1 0.80726155 0.59523258 0.25047490 1 -1.156164 0.006919 -0.318502 -0.551939 0.003031 2.141306 0.005
|
|
|
O O216 1 0.28321424 0.48393556 0.29563438 1 -1.16296 0.07105 -0.314001 -0.572431 0.036899 2.35815 0.06
|
|
|
O O217 1 0.20543762 0.57050151 0.36155047 1 -1.148155 0.078184 -0.290064 -0.545754 0.041154 2.473576 0.066
|
|
|
O O218 1 0.26185602 0.83959039 0.39885501 1 -1.162118 0.091553 -0.332244 -0.588313 0.045864 2.379872 0.07
|
|
|
O O219 1 0.34286572 0.68813992 0.44720512 1 -1.166111 0.017671 -0.299849 -0.522893 0.008369 2.17586 0.015
|
|
|
O O220 1 0.00157254 0.51424436 0.53242903 1 -1.231403 0.064203 -0.571464 -0.765069 0.033563 2.113679 0.049
|
|
|
O O221 1 0.09303628 0.74924114 0.48543916 1 -1.233474 0.051732 -0.576103 -0.773119 0.025957 2.107233 0.044
|
|
|
O O222 1 0.07283286 0.73588746 0.76546184 1 -1.252467 0.050758 -0.5755 -0.776091 0.025677 2.130291 0.042
|
|
|
O O223 1 0.96042077 0.98362758 0.71989473 1 -1.221212 0.061643 -0.574399 -0.766573 0.032364 2.121513 0.047
|
|
|
O O224 1 0.96381209 0.66234215 0.91243478 1 -1.409856 0.101169 -0.372081 -0.731884 0.048652 2.329429 0.072
|
|
|
O O225 1 0.84216477 0.58735626 0.83837717 1 -1.416543 0.099526 -0.376275 -0.758237 0.048765 2.40001 0.07
|
|
|
O O226 1 0.93183641 0.81750364 0.84408553 1 -1.394362 0.133598 -0.36767 -0.777554 0.070668 2.575787 0.105
|
|
|
O O227 1 0.91679520 0.94311515 0.94102904 1 -1.166735 0.079029 -0.299856 -0.593548 0.041475 2.469889 0.07
|
|
|
O O228 1 0.77618945 0.89780502 0.00040610 1 -1.181267 0.007248 -0.317766 -0.544244 0.003249 2.16447 0.006
|
|
|
O O229 1 0.25326525 0.98863019 0.95539419 1 -1.167785 0.068732 -0.313591 -0.578453 0.035742 2.389297 0.057
|
|
|
O O230 1 0.18021225 0.90568406 0.88842887 1 -1.140236 0.076507 -0.289584 -0.542546 0.040239 2.468703 0.065
|
|
|
O O231 1 0.23822531 0.63599343 0.85123498 1 -1.159639 0.091275 -0.331232 -0.586973 0.046014 2.388421 0.069
|
|
|
O O232 1 0.32607570 0.78394802 0.80271608 1 -1.159919 0.016587 -0.300813 -0.523139 0.007887 2.163766 0.014
|
|
|
O O233 1 0.13109756 0.38879487 0.91314731 1 -1.421643 0.100327 -0.375793 -0.758968 0.049113 2.408347 0.07
|
|
|
O O234 1 0.01285375 0.31542775 0.83829088 1 -1.407795 0.099458 -0.372893 -0.732367 0.048182 2.325028 0.069
|
|
|
O O235 1 0.04171752 0.15876765 0.90646300 1 -1.392841 0.135329 -0.367423 -0.773633 0.0714 2.573391 0.106
|
|
|
O O236 1 0.05808619 0.03373278 0.80953635 1 -1.159004 0.079136 -0.299851 -0.588161 0.041652 2.467662 0.07
|
|
|
O O237 1 0.19271512 0.09526084 0.75043822 1 -1.156707 0.00691 -0.318848 -0.55236 0.003025 2.140507 0.005
|
|
|
O O238 1 0.71678398 0.98385320 0.79560255 1 -1.164016 0.071095 -0.314111 -0.572492 0.036906 2.358567 0.06
|
|
|
O O239 1 0.79458535 0.07049628 0.86150868 1 -1.146628 0.078271 -0.29007 -0.545511 0.041191 2.473217 0.066
|
|
|
O O240 1 0.73815324 0.33953848 0.89882414 1 -1.160917 0.09158 -0.332174 -0.588522 0.045889 2.379586 0.07
|
|
|
O O241 1 0.65709566 0.18811431 0.94716964 1 -1.165644 0.017668 -0.299691 -0.522909 0.008367 2.175441 0.015
|
|
|
O O242 1 0.99840119 0.01422638 0.03241290 1 -1.231883 0.064155 -0.571254 -0.764689 0.033537 2.113015 0.049
|
|
|
O O243 1 0.90692318 0.24926778 0.98542399 1 -1.233055 0.051685 -0.576206 -0.77313 0.025936 2.106697 0.044
|
|
|
O O244 1 0.92714797 0.23588969 0.26549009 1 -1.250304 0.050765 -0.575579 -0.776097 0.02568 2.130514 0.042
|
|
|
O O245 1 0.03956872 0.48361682 0.21992593 1 -1.221503 0.061648 -0.574516 -0.766769 0.032368 2.122027 0.047
|
|
|
|
