#------------------------------------------------------------------------------
#$Date: 2015-10-14 05:19:49 +0300 (Wed, 14 Oct 2015) $
#$Revision: 167931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/12/2241203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241203
loop_
_publ_author_name
'Bykov, Maxim'
'Bykova, Elena'
'Dyadkin, Vadim'
'Baumann, Dominik'
'Schnick, Wolfgang'
'Dubrovinsky, Leonid'
'Dubrovinskaia, Natalia'
_publ_section_title
;
Crystal structures of cristobalite-type and coesite-type PON redetermined
on the basis of single-crystal X-ray diffraction data
;
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1325
_journal_page_last 1327
_journal_paper_doi 10.1107/S205698901501899X
_journal_volume 71
_journal_year 2015
_chemical_formula_moiety 'N O P'
_chemical_formula_structural 'P O N'
_chemical_formula_sum 'N O P'
_chemical_formula_weight 60.98
_chemical_name_common 'Phosphorus oxonitride'
_chemical_name_systematic
;
Phosphorus oxonitride
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 119.914(10)
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 6.9464(6)
_cell_length_b 12.0340(4)
_cell_length_c 6.9463(5)
_cell_measurement_reflns_used 1202
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 26.31
_cell_measurement_theta_min 3.328
_cell_volume 503.30(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100
_diffrn_detector_area_resol_mean 5.8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type PILATUS@SNBL
_diffrn_measurement_method '\f scans'
_diffrn_radiation_source 'Beamline BM1A, SNBL ESRF, Grenoble, France'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.69428
_diffrn_reflns_av_R_equivalents 0.0384
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 2415
_diffrn_reflns_theta_full 24.500
_diffrn_reflns_theta_max 26.382
_diffrn_reflns_theta_min 3.307
_exptl_absorpt_coefficient_mu 1.348
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.9492
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 3.219
_exptl_crystal_description prism
_exptl_crystal_F_000 480
_exptl_crystal_size_max 0.022
_exptl_crystal_size_mid 0.015
_exptl_crystal_size_min 0.015
_refine_diff_density_max 1.408
_refine_diff_density_min -0.535
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 57
_refine_ls_number_reflns 535
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0423
_refine_ls_R_factor_gt 0.0366
_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^)+(0.0540P)^2^+4.3556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0995
_refine_ls_wR_factor_ref 0.1023
_reflns_number_gt 469
_reflns_number_total 535
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5203sup1.cif
_cod_data_source_block coe-PON
_cod_original_cell_volume 503.30(7)
_cod_database_code 2241203
_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_hkl_file
;
0 0 1 1.16750 7.60992 3
0 0 -1 0.16986 4.18767 1
0 0 -2 21656.6 868.424 1
0 0 2 21712.7 867.620 2
0 0 2 22388.5 872.818 3
0 0 3-4.17857 12.9476 3
0 0 -3-1.57273 6.95811 1
0 0 3 0.84936 6.61946 2
0 0 -4 1413.92 62.0851 1
0 0 4 1293.77 58.7907 2
0 0 5 11.9614 16.7944 3
0 0 7-7.90512 34.5595 4
0 0 7-12.1503 20.1910 3
0 -2 0 372.496 19.5657 1
0 2 0 391.067 20.2460 3
0 2 0 351.740 21.8618 5
0 -2 1 280.498 13.3547 1
0 -2 -1 199.304 15.1100 1
0 2 1 150.725 19.3357 5
0 2 1 236.000 16.5758 3
0 -2 2 1257.07 49.9035 1
0 -2 2 1155.02 53.1937 2
0 -2 -2 1074.23 54.1811 1
0 2 -2 1085.56 56.6141 5
0 2 2 1181.15 52.1657 2
0 -2 2 1308.00 57.4375 3
0 2 2 1320.98 57.6091 3
0 2 2 1123.97 59.8818 5
0 -2 -3 76.3307 12.5359 1
0 -2 3 76.8888 6.60323 1
0 -2 3 91.0918 15.0699 3
0 2 3 75.7043 9.39915 2
0 2 3 75.2834 16.2318 3
0 -2 3 57.7778 9.62549 2
0 2 -3 61.6635 15.3610 5
0 -2 4 426.693 23.2390 2
0 -2 4 375.880 32.1054 3
0 2 4 430.064 30.6933 3
0 2 4 407.237 21.5990 2
0 -2 -4 408.142 26.2905 1
0 2 5 961.772 56.6390 3
0 -2 5 1046.69 58.1833 3
0 2 5 998.679 62.8112 5
0 -2 6 56.2130 21.3255 3
0 2 6 54.9239 20.1642 3
0 2 6 31.4761 30.9839 5
0 2 7 297.345 33.5721 3
0 2 7 309.134 44.5829 4
0 -4 0 26213.6 1020.62 2
0 -4 0 25166.7 1018.59 1
0 4 0 25712.5 1020.16 5
0 4 0 25152.9 1018.50 3
0 4 0 25499.6 1016.28 4
0 4 -1 1077.89 54.7281 5
0 4 1 1134.85 53.4853 3
0 4 -1 1195.84 53.3771 3
0 -4 1 1273.47 55.6957 2
0 -4 -1 1120.26 54.3283 1
0 -4 1 1083.31 51.2710 1
0 4 1 1044.82 57.0893 5
0 4 2 739.558 38.8471 3
0 -4 2 748.966 33.6394 1
0 -4 2 651.075 37.7969 2
0 4 2 786.826 44.1566 5
0 -4 -2 760.609 39.0919 1
0 -4 3 2100.89 86.7890 2
0 -4 3 1973.54 80.7856 1
0 4 -3 1886.82 90.9075 5
0 4 3 2077.62 93.8294 5
0 -4 3 2048.93 90.7557 3
0 4 4 155.267 26.7351 5
0 -4 -4 158.092 19.9764 1
0 4 4 158.065 21.9539 3
0 -4 4 144.340 15.9938 2
0 -4 5 812.693 52.4621 3
0 4 5 877.297 59.2654 5
0 -4 -5 891.764 50.0708 1
0 4 5 825.811 49.4610 3
0 4 -5 784.037 53.0168 5
0 4 6 1454.88 80.6133 5
0 4 6 1383.95 73.6269 3
0 -4 6 1325.37 77.8705 3
0 4 7 525.355 41.3807 3
0 4 7 465.108 52.5710 4
0 -6 0 58.8769 15.1208 1
0 6 0 88.5819 17.3966 5
0 6 0 63.8246 10.2595 4
0 -6 0 45.6715 14.7570 2
0 6 0 58.6957 11.9534 3
0 6 1 30.1828 10.1603 3
0 -6 -1 42.4510 16.4044 1
0 6 1 26.4199 20.9309 5
0 6 -1 16.2912 15.0336 5
0 -6 -1 31.6826 12.2423 2
0 6 -1 15.1002 10.4967 3
0 -6 1 18.6139 16.1881 2
0 6 -2 2178.20 94.6137 5
0 6 2 2050.64 93.5300 3
0 -6 2 2206.92 94.1265 2
0 -6 2 2151.72 89.1704 1
0 -6 -3 151.408 20.7023 1
0 -6 3 142.719 21.1164 2
0 6 -3 197.107 22.8457 5
0 6 3 197.571 29.6300 5
0 -6 3 182.106 14.7817 1
0 6 3 186.256 23.1377 3
0 -6 3 168.972 15.0183 4
0 6 4 1447.98 74.4579 3
0 -6 4 1396.75 71.0501 2
0 6 -4 1485.92 76.6189 5
0 6 4 1606.94 81.1726 5
0 -6 4 1438.00 75.7880 3
0 -6 -4 1548.76 74.9708 1
0 -6 5 121.718 25.6254 3
0 6 5 163.457 32.3531 5
0 6 5 124.434 23.6481 3
0 6 -5 129.086 25.9989 5
0 -6 -5 160.337 23.6513 1
0 6 6 406.656 42.4269 5
0 6 6 406.372 49.6338 4
0 8 0 3524.34 147.422 4
0 8 0 3626.51 154.978 5
0 -8 0 3197.95 154.014 2
0 -8 1 1791.73 80.6290 1
0 -8 -1 1754.40 82.0430 1
0 8 -1 1750.85 84.4466 5
0 8 -1 1733.72 81.3959 3
0 -8 -1 1658.98 83.2914 2
0 8 1 1848.13 87.3460 5
0 8 1 1712.76 83.3788 4
0 8 2 92.7264 21.1549 3
0 -8 -2 102.239 21.3073 1
0 -8 -2 93.2581 20.6378 2
0 -8 2 34.7441 20.1558 2
0 8 2 108.434 26.7994 5
0 -8 2 84.6286 16.4320 1
0 8 -2 76.0290 21.0530 5
0 8 3 4437.47 208.315 4
0 8 3 4810.40 201.219 3
0 -8 -3 4657.24 201.048 1
0 8 -3 4536.66 202.522 5
0 -8 -3 5027.10 205.223 2
0 8 3 4655.34 205.134 5
0 -8 3 4420.40 201.648 2
0 8 4 58.6013 21.6738 3
0 8 4 58.3841 26.3468 4
0 8 4 25.8231 29.1671 5
0 -8 -4 95.5874 21.9257 1
0 -8 4 50.5228 19.4109 3
0 8 -4 110.044 22.4525 5
0 -8 -5 2158.31 103.801 1
0 8 5 2178.20 112.982 4
0 8 5 2096.78 108.264 5
0 8 5 2006.52 102.210 3
0 8 6 537.179 53.6898 4
0 8 6 558.625 42.0291 3
0 8 6 522.715 49.5770 5
0 -10 0 1407.20 75.9720 2
0 10 0 1470.52 73.8332 3
0 10 0 1519.29 79.2469 5
0 10 1 61.9238 18.2487 3
0 -10 -1 13.9882 23.1592 2
0 10 -1 45.9427 16.9924 3
0 -10 1 46.2024 20.3802 1
0 -10 1 30.7351 20.7086 2
0 10 1 55.2921 22.8443 5
0 -10 -1 39.0392 18.1275 1
0 10 -1 45.0073 23.3613 5
0 10 2 31.0661 28.9908 5
0 10 2-4.12306 19.3043 4
0 -10 -2 1.60679 21.3285 1
0 10 -2-5.26063 21.9126 5
0 -10 -2 21.1924 17.9717 2
0 -10 2 9.76683 17.1071 1
0 10 2 1.59005 15.5155 3
0 -10 2 18.3931 24.9669 2
0 -10 -3 909.969 53.4587 2
0 10 3 851.146 51.3604 3
0 10 3 831.691 58.4380 4
0 10 3 803.544 56.9939 5
0 -10 -3 795.126 51.6691 1
0 -10 3 748.564 53.4892 2
0 10 -3 814.128 52.7582 5
0 -10 -4 171.910 25.9277 1
0 -10 4 202.697 28.2607 2
0 10 4 195.814 29.3986 3
0 10 4 183.384 33.6632 4
0 10 5 456.648 37.8198 3
0 10 5 459.074 49.0096 4
0 -10 -5 433.835 39.0627 1
0 12 0 28.1559 16.8392 3
0 -12 0 45.4015 24.7646 1
0 12 0 27.3264 26.2473 5
0 -12 0 41.4922 27.3361 2
0 -12 -1 710.757 49.1477 2
0 -12 1 683.149 50.8660 2
0 -12 -1 703.858 48.3611 1
0 12 -1 721.392 46.8902 3
0 12 1 727.647 46.8142 3
0 12 -1 779.067 52.6229 5
0 12 1 670.979 51.0156 5
0 -12 1 754.104 48.1889 1
0 -12 2 255.051 29.4338 2
0 12 -2 239.782 33.2983 5
0 12 2 263.640 30.9241 3
0 -12 -2 268.806 33.5106 2
0 -12 -3 2289.82 107.380 2
0 12 -3 1997.51 105.467 5
0 12 3 2127.67 104.056 3
0 -12 3 2024.62 104.521 2
0 -12 -3 2142.79 103.802 1
0 12 3 2200.90 110.542 5
0 12 4 114.553 28.4027 3
0 12 4 140.979 34.6533 5
0 -12 -4 169.427 30.1288 1
0 14 0 612.805 53.3741 5
0 -14 0 553.980 45.1962 2
0 -14 1 24.6089 29.6623 2
0 14 -1 44.4795 30.7506 5
0 14 1-16.1920 25.1522 3
0 14 1 28.9486 32.6195 5
0 14 2 41.8452 31.8221 5
0 14 2 19.9922 24.4689 3
0 -14 -2 17.6229 26.7080 1
0 -14 -2-33.5450 30.3890 2
0 -14 2 3.72608 27.9766 2
0 14 -2 38.1259 30.6300 5
0 -14 3 422.100 40.3414 2
-1 -1 8 28.5861 26.1608 3
-1 1 8 45.4897 26.5029 3
-1 -1 7 125.185 26.9589 3
-1 1 7 164.817 28.5067 3
-1 1 6 1229.89 66.2987 3
-1 -1 6 1155.46 67.9696 3
-1 1 5 1342.66 67.6706 2
1 -1 -5 1657.71 68.2915 1
-1 1 5 1463.98 74.7568 3
-1 -1 5 1573.90 77.8047 3
-1 -1 5 1406.38 68.5077 2
1 -1 -4 5456.17 218.445 1
-1 -1 4 5364.17 226.787 3
-1 1 4 5165.61 219.079 2
-1 1 3 1022.44 45.5134 2
-1 1 3 988.740 50.5607 3
-1 -1 3 964.655 45.2708 2
1 1 -3 891.290 52.3365 4
1 -1 -3 912.212 53.4011 4
1 -1 -3 996.569 44.3052 1
1 1 -2 5937.41 240.591 5
-1 1 2 5214.53 239.528 3
1 1 -2 6012.06 240.098 4
-1 -1 2 6701.23 241.178 3
1 1 -2 5816.61 234.114 1
-1 1 2 6371.24 237.525 2
-1 -1 2 6194.73 237.711 2
1 -1 -2 4620.33 238.175 1
1 -1 -2 6086.81 243.368 4
1 -1 -1 10.4273 9.20290 1
-1 1 1 16.6151 8.49323 3
1 1 -1 9.40345 7.85484 4
1 -1 0 62.8961 10.1400 4
-1 -1 0 36.0803 6.37234 2
1 1 0 48.5808 9.27818 5
-1 1 0 66.8090 6.89193 2
1 1 0 50.4774 7.73842 3
1 -1 0 43.6855 14.5420 1
1 1 1 536.264 33.2727 4
1 -1 1 587.865 23.4335 2
-1 1 -1 445.250 24.0515 5
-1 -1 -1 419.437 26.9150 1
1 -1 1 480.029 28.8712 4
1 -1 1 444.609 24.7100 3
1 1 1 545.917 26.5005 3
1 -1 2 971.920 39.2387 2
-1 -1 -2 980.595 46.3915 1
1 -1 2 801.224 49.1899 4
1 1 2 929.574 46.6433 3
1 -1 2 832.329 45.2015 3
1 1 2 956.159 53.2398 4
1 1 2 850.660 47.2059 5
1 1 3 171.403 27.1809 4
1 -1 3 168.992 18.6396 3
1 -1 3 192.040 26.4048 4
1 1 3 191.375 19.1679 3
1 1 3 179.920 21.8183 5
1 -1 3 192.790 10.3218 2
1 1 4 8249.16 349.830 5
1 -1 4 8307.91 346.861 3
1 1 4 8714.74 357.030 4
1 -1 4 8510.78 355.156 4
-1 -1 -4 8204.34 346.985 1
1 1 4 8497.37 347.493 3
1 1 5 102.772 29.7127 4
1 -1 5 133.771 31.5000 4
1 1 5 103.767 22.3218 3
1 1 5 116.721 29.1670 5
1 1 6 2533.59 125.293 3
1 -1 6 3005.50 137.521 4
1 1 6 2733.35 136.864 4
1 1 7 209.729 41.7000 4
-1 -3 7 49.0583 26.8903 3
-1 3 7 77.5848 22.9763 3
-1 3 6-13.1007 21.4764 3
-1 -3 6-7.44802 24.3601 3
-1 3 6 25.2353 31.5153 5
1 -3 -5 1567.91 72.7079 1
-1 3 5 1456.06 69.1204 2
-1 -3 5 1473.38 70.7391 2
-1 3 5 1572.79 76.8549 3
1 3 -5 1456.46 80.1766 5
-1 3 5 1390.16 79.8808 5
-1 -3 5 1603.13 80.2264 3
1 -3 -4 2492.48 104.444 1
-1 3 4 2457.75 107.372 3
1 3 -4 2307.35 109.448 5
-1 -3 4 2259.37 102.552 2
-1 3 4 2215.43 111.564 5
-1 3 4 2313.28 101.806 2
-1 3 3 429.021 33.3516 5
-1 -3 3 460.628 31.9236 3
1 3 -3 491.736 31.1760 5
-1 3 3 429.222 25.1827 2
1 3 -3 467.984 30.0802 4
-1 3 3 440.373 29.9823 3
-1 3 2 4579.73 200.445 3
-1 3 2 4785.54 198.355 2
-1 -3 2 5041.75 195.184 1
1 3 -2 4807.11 198.223 4
-1 3 2 4737.41 203.728 5
1 -3 -2 4850.39 199.683 1
1 -3 -2 4331.43 204.450 4
1 3 -2 4722.50 202.085 5
-1 -3 2 5087.99 199.517 2
1 -3 -1 4352.37 165.512 1
1 3 -1 4032.41 166.010 5
1 -3 -1 4053.40 164.981 4
1 3 -1 4011.56 165.378 3
-1 3 1 4057.53 162.473 3
-1 -3 1 3529.96 162.399 1
-1 -3 1 4022.07 164.598 2
-1 3 1 3807.31 165.484 5
-1 3 0 1542.09 67.3833 5
1 3 0 1594.98 68.8713 3
1 -3 0 1534.95 64.7745 4
1 3 0 1427.26 69.3023 4
1 -3 0 1600.99 68.7021 1
1 3 0 1363.95 69.4817 5
-1 -3 0 1674.18 68.7103 2
-1 -3 0 1593.45 69.6824 1
-1 -3 -1 1643.13 76.2110 1
1 -3 1 1495.95 73.4202 1
1 -3 1 1782.25 71.6754 4
1 -3 1 1292.63 74.4135 2
1 3 1 1683.00 76.4561 5
1 3 1 1750.25 75.7078 3
-1 -3 -1 1887.08 73.3613 2
-1 3 -1 1775.01 73.1609 5
1 3 1 1611.93 79.8604 4
-1 3 -2 404.336 24.6403 5
1 3 2 366.240 35.0379 4
1 -3 2 360.919 23.0430 2
1 -3 2 401.957 26.2769 3
1 -3 2 381.577 23.1774 1
1 -3 2 366.297 25.4390 4
1 3 2 401.079 27.0000 3
-1 -3 -2 468.762 22.3999 2
1 3 3 822.742 55.1663 4
1 -3 3 759.221 47.7636 4
1 3 3 860.717 50.3266 5
1 -3 3 869.262 42.9809 1
1 -3 3 826.400 40.8674 2
-1 -3 -3 936.769 40.4586 2
1 -3 3 883.409 46.4165 3
-1 -3 -3 853.930 47.2235 1
1 -3 4 3702.31 165.696 4
1 3 4 3661.02 164.448 5
1 3 4 3549.54 170.859 4
1 3 4 3737.47 161.482 3
1 -3 5 147.268 22.8086 3
1 3 5 179.485 33.7784 4
1 3 5 165.853 23.8271 3
1 3 6 479.633 51.7889 4
-1 5 7 989.853 68.3328 5
-1 5 6 1036.55 65.7028 5
-1 5 6 964.978 57.8745 3
1 5 -6 964.627 63.5947 5
-1 -5 5 2861.47 129.710 2
-1 5 5 2993.40 134.386 3
1 -5 -5 3036.70 132.845 1
-1 -5 4 1461.61 80.3320 3
1 -5 -4 1674.46 78.0391 1
1 5 -4 1634.99 80.5268 5
-1 5 4 1625.26 83.8542 5
-1 5 4 1556.95 78.2470 3
-1 5 3 86.9731 16.6561 3
1 5 -3 73.9419 13.2216 4
-1 -5 3 106.446 10.2423 1
-1 -5 3 84.7495 15.2584 2
1 5 -3 111.409 19.2960 5
1 -5 -3 104.598 16.2350 1
1 -5 -2 2353.93 108.551 1
1 5 -2 2503.44 111.235 5
-1 -5 2 2504.81 105.112 1
-1 5 2 2531.49 108.490 3
-1 -5 2 2494.48 109.444 2
-1 5 2 2406.73 112.538 5
1 -5 -1 237.885 21.8510 1
-1 5 1 231.799 21.9436 5
1 5 -1 243.165 21.0694 3
-1 -5 1 209.925 21.5630 2
1 5 -1 185.446 23.0897 5
1 5 -1 221.068 15.6262 4
-1 5 1 232.007 17.8371 3
1 -5 0 27.7857 8.30518 4
1 5 0 2.19528 17.7642 5
-1 -5 0 23.0836 13.2684 2
1 5 0 17.3496 14.0344 3
1 5 0 12.2012 12.2184 4
-1 -5 0 15.0344 15.0432 1
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5 9 -6 423.764 45.4257 5
-5 9 5 433.621 41.0699 5
-5 -9 5 377.514 36.6990 2
5 -9 -5 553.750 42.9076 1
5 9 -5 522.915 46.4127 5
-5 -9 4 114.081 24.8145 2
5 -9 -4 128.070 28.6570 1
-5 -9 3 269.986 28.9213 2
5 9 -3 195.792 33.9104 5
5 -9 -3 191.926 33.3069 1
5 -9 -2-17.9306 23.4056 1
5 9 -2 29.6382 22.7706 4
-5 -9 2 25.2734 22.7540 1
5 9 -2 26.7650 27.2349 3
-5 -9 2 3.07327 15.3886 2
5 9 -2 32.6519 27.4742 5
5 -9 -1 81.9819 25.2905 1
5 9 -1 84.1227 24.1768 4
5 9 -1 70.1723 22.1274 3
5 9 -1 55.7532 29.4858 5
5 -9 0 206.478 32.0907 1
5 9 0 305.409 36.8808 4
-5 -9 0 268.848 40.1899 1
5 9 0 266.812 33.1607 3
-5 -9 -1 62.1662 35.1190 1
5 9 1 93.8783 25.1073 3
5 -11 -5 32.4104 26.3768 1
-5 -11 5 12.3269 24.4052 2
5 11 -5 33.4429 30.1472 5
-5 -11 4 546.660 41.3595 2
5 -11 -4 516.464 41.4185 1
5 11 -4 497.766 48.6224 5
5 -11 -3 41.8453 30.3896 1
-5 -11 3 27.1059 22.9467 2
5 11 -3 50.5646 29.3180 5
-5 -11 2 179.841 30.7206 1
-5 -11 2 195.207 25.7292 2
5 11 -2 170.871 34.5532 5
-5 -11 1 61.2416 25.9007 1
5 11 -1 67.4416 27.7229 3
5 -11 -1 28.8421 26.9864 1
5 11 -1-10.2195 33.1894 5
-5 -11 0 991.495 62.4420 1
5 11 0 945.083 60.1893 3
6 0 -8 2087.18 109.136 4
-6 0 8 1978.73 104.709 3
-6 0 7-24.1582 20.0479 2
-6 0 7 6.01361 24.2361 3
6 0 -6 5957.49 253.548 4
-6 0 6 5476.40 246.504 2
-6 0 6 6076.81 252.715 3
6 0 -5-10.8229 21.3035 1
6 0 -4 1355.19 75.9097 4
-6 0 4 1269.14 71.2002 3
6 0 -3-9.44332 20.7086 4
-6 0 3 2.72443 16.2765 2
6 0 -2 18.0648 24.2347 1
6 0 -2 37.6564 24.5348 4
-6 0 2 71.2635 15.9021 2
6 0 -1 1.90990 23.2828 4
6 0 0-1.98137 25.8580 4
6 0 1-2.11413 31.0281 4
6 0 2 69.0779 32.5647 4
6 -2 -8 30.4923 37.3328 4
6 2 -8 51.6825 31.6889 4
-6 2 8 12.3563 23.5085 2
-6 -2 8 48.5263 24.0302 2
-6 2 8 61.0815 26.6778 3
-6 -2 8 56.4415 26.3150 3
6 -2 -7 932.676 63.2713 4
6 2 -7 895.104 59.2322 4
-6 2 7 786.333 51.4913 2
-6 2 7 889.550 54.1860 3
-6 -2 7 921.710 60.0007 3
-6 -2 6 100.029 24.2585 3
6 -2 -6 106.181 30.5751 4
6 2 -6 37.8082 25.4630 4
6 -2 -6 33.2771 16.6694 1
-6 2 6 104.638 22.2760 2
-6 -2 6 74.7998 20.1705 2
6 2 -6 96.9899 34.6192 5
-6 2 6 48.4927 19.0963 3
6 -2 -5 2084.36 103.740 4
-6 2 5 2050.31 97.4132 2
-6 -2 5 2027.79 98.3573 2
-6 2 5 2082.87 99.3074 3
6 2 -5 1903.89 102.248 5
-6 -2 5 2051.50 100.582 3
6 -2 -5 2001.76 99.0836 1
6 -2 -4 346.670 39.0738 4
6 2 -4 404.036 36.5097 4
6 -2 -4 371.271 35.6671 1
-6 -2 4 405.835 34.0689 2
6 2 -4 444.573 40.8763 1
6 2 -4 329.363 36.5856 5
6 -2 -3 1592.47 85.5019 4
-6 2 3 1654.29 79.7639 2
6 2 -3 1616.95 85.7948 4
6 -2 -3 1609.34 86.8365 1
-6 -2 3 1601.87 80.3315 2
6 2 -3 1635.07 81.4311 5
-6 2 2 389.816 29.0077 2
6 -2 -2 385.994 37.0992 4
6 2 -2 399.666 37.2710 4
-6 -2 2 375.284 30.3717 2
6 -2 -2 343.068 39.9517 1
6 -2 -1 1387.96 74.3942 4
6 2 -1 1257.87 74.5133 4
6 2 0 43.0380 28.9040 4
6 -2 0 64.9610 32.7017 1
6 2 1 2482.80 116.940 4
6 -2 1 3062.18 126.728 1
6 2 2 38.3000 32.9075 4
-6 4 8 244.651 31.4339 2
-6 4 8 256.758 30.3708 3
-6 -4 8 216.462 32.8269 2
-6 -4 7 169.953 33.3224 3
6 -4 -7 144.673 36.0387 4
6 4 -7 178.340 29.7837 4
-6 4 7 182.954 28.2816 2
-6 -4 7 112.064 25.5219 2
6 4 -7 90.8907 37.3902 5
-6 4 7 169.569 24.3711 3
6 -4 -6 1299.68 74.8159 4
6 4 -6 1181.52 70.8413 4
6 4 -6 1055.57 71.6469 5
-6 -4 6 1241.88 71.1442 3
6 -4 -6 1304.18 68.8222 1
6 -4 -5 99.3759 30.0352 4
6 4 -5 70.9366 22.8616 4
-6 4 5 95.5596 19.0678 2
-6 -4 5 128.765 25.4914 2
6 4 -5 69.4530 26.1618 5
6 -4 -4-10.1549 25.3871 4
6 4 -4-23.2656 20.7475 4
-6 -4 4-22.2034 20.6576 2
6 4 -4-36.6314 23.5438 5
6 -4 -4-5.28309 18.8475 1
-6 4 3 558.076 35.6607 2
6 -4 -3 508.251 42.1078 4
-6 -4 3 455.701 35.6783 2
6 4 -3 501.766 40.6328 5
-6 4 2 282.536 25.1997 2
6 -4 -2 331.238 34.3658 4
6 4 -2 290.154 35.9112 4
-6 -4 2 277.249 26.8854 2
6 -4 -2 326.764 35.7121 1
6 -4 -1 108.624 27.1166 4
6 4 -1 78.0963 27.3288 4
6 -4 0 177.483 30.8639 1
6 4 1 82.4558 31.4518 4
-6 -6 7 76.0105 25.5967 3
6 -6 -7 77.6524 35.5934 4
-6 6 7 102.683 24.6151 2
-6 -6 7 112.193 27.6401 2
-6 6 6 280.308 35.4981 5
-6 -6 6 268.457 35.6302 3
6 -6 -6 243.899 37.6066 4
-6 6 6 251.159 28.9797 2
-6 -6 6 157.044 27.5955 2
6 6 -6 229.223 39.0842 5
6 -6 -6 267.958 30.4144 1
6 6 -5 532.566 41.5868 4
6 -6 -5 398.469 44.8225 4
6 6 -5 459.178 43.9598 5
6 -6 -5 467.351 38.4708 1
-6 6 4 1931.39 90.8734 2
6 6 -4 1947.89 97.4424 4
-6 -6 4 1730.98 91.9241 2
6 -6 -4 1986.36 94.8902 1
-6 6 3 633.060 40.2637 2
6 -6 -3 704.692 49.6833 4
6 6 -3 644.916 46.5782 4
6 6 -3 522.118 45.7718 5
6 -6 -3 639.200 45.3433 1
-6 6 2 3029.49 135.150 2
6 6 -2 3143.97 143.112 4
-6 -6 2 2935.25 136.678 2
6 -6 -2 3035.00 141.050 1
6 6 -1 527.328 46.6720 4
6 6 -1 484.655 39.8337 3
6 -6 -1 478.832 41.7014 1
6 6 0 922.763 62.2970 4
6 6 1 1045.45 69.7434 4
-6 8 7 28.3731 30.6751 5
6 -8 -7 53.9408 46.8479 4
-6 8 6 117.894 25.4164 2
-6 -8 6 59.8920 23.8340 2
6 8 -6 49.2510 33.5776 5
-6 8 5 992.462 56.6761 2
-6 -8 5 945.023 56.6929 2
6 8 -5 987.536 63.9597 5
6 -8 -5 1091.03 62.8599 1
6 -8 -4 193.665 30.8675 1
-6 -8 4 154.325 24.8917 2
6 8 -3 2243.50 111.526 4
-6 -8 3 2229.94 105.858 2
6 8 -3 2153.52 110.980 5
6 -8 -3 2355.49 109.752 1
6 8 -2 202.840 30.5879 4
6 -8 -2 256.390 32.7897 1
6 8 -2 249.147 32.7366 3
-6 -8 1 521.759 49.3404 1
6 8 -1 595.175 47.9598 4
6 -8 -1 637.520 47.8998 1
-6 -8 0 88.9737 34.0441 1
6 8 0 75.8776 28.9823 4
6 -8 0 101.265 29.3055 1
6 -10 -5 303.383 37.6932 1
6 10 -5 360.269 41.4865 5
-6 -10 4 489.600 36.7877 2
6 -10 -4 522.676 44.9914 1
6 10 -4 509.366 44.5491 5
-6 -10 3 1221.59 72.6911 1
-6 -10 3 1067.94 62.4774 2
6 10 -3 1191.27 70.8185 5
6 -10 -3 1134.68 66.6798 1
-6 -10 2 1791.25 93.8782 1
6 10 -2 1609.77 90.1703 3
6 -10 -2 1706.75 89.1942 1
-6 -10 1 392.403 45.2475 1
6 -10 -1 333.380 38.7674 1
6 10 -1 288.452 38.1906 3
-7 -1 8 198.324 30.0451 3
7 -1 -7 288.471 40.9565 4
-7 1 7 199.350 27.6330 2
-7 -1 7 264.508 31.7534 2
-7 -1 7 289.676 33.6969 3
7 -1 -6 472.039 43.1641 4
7 1 -6 526.166 46.8393 4
-7 1 6 466.117 36.6204 2
-7 -1 6 436.048 39.7588 2
7 1 -5 84.6362 26.6353 1
7 -1 -5 84.1749 31.0828 4
7 1 -5 55.8120 29.4067 4
7 -1 -5 89.4288 25.9688 1
-7 -1 5 63.1692 20.9165 2
7 -1 -4 1142.47 71.6615 4
7 1 -4 1204.91 73.3336 4
-7 1 4 1179.70 66.2632 2
-7 -1 4 1237.67 67.2756 2
7 -1 -4 1348.36 73.9684 1
7 1 -4 1435.70 78.8742 1
7 -1 -3 168.204 34.2972 1
7 -1 -3 147.861 32.2388 4
7 1 -3 185.883 29.5095 4
-7 1 3 166.023 24.1620 2
-7 -1 3 156.917 22.0119 2
7 -1 -2 2206.01 115.388 4
7 1 -2 2342.39 116.129 4
7 -1 -2 2562.44 123.791 1
7 1 -1 516.647 46.3826 4
7 -1 -1 631.068 55.3261 1
7 -1 0 504.748 47.7563 4
7 1 0 475.760 46.7783 4
7 1 1 566.424 52.8263 4
7 -1 1 766.302 60.7000 1
7 3 -8 152.613 33.5530 4
-7 -3 7 256.703 36.0341 3
7 -3 -7 217.898 38.8001 4
-7 3 7 190.347 29.7411 2
-7 -3 7 157.600 29.0778 2
7 3 -7 204.814 35.9781 5
-7 -3 6 303.567 32.3970 3
7 3 -6 305.762 37.3517 4
-7 3 6 192.630 26.1730 2
7 -3 -6 330.103 41.8003 4
7 -3 -6 316.666 31.4669 1
-7 -3 6 253.708 32.5219 2
7 3 -6 288.127 38.6489 5
7 3 -5 491.244 48.6286 1
7 -3 -5 490.458 40.1896 1
7 -3 -4 190.952 28.6473 1
7 -3 -4 186.872 32.4803 4
7 3 -4 177.565 33.2863 4
-7 3 4 165.618 24.9568 2
-7 -3 4 181.443 27.2844 2
-7 3 3 1091.75 59.2611 2
7 -3 -3 1025.90 66.4347 4
7 3 -3 1041.71 67.1945 4
7 3 -2 368.647 40.0719 4
7 -3 -2 344.901 40.9548 1
7 -3 -2 336.316 39.9253 4
7 -3 -1 633.306 51.4233 4
7 3 -1 744.797 53.2807 4
7 -3 -1 757.503 55.8193 1
7 3 0 118.156 31.3186 4
7 -5 -7 895.843 63.2501 4
-7 5 7 831.443 50.2803 2
-7 -5 7 744.218 53.2007 2
7 5 -7 886.643 61.0933 5
-7 -5 7 863.509 59.5870 3
-7 -5 6 10.0462 26.0287 3
7 -5 -6 20.4042 22.1643 1
7 -5 -6 28.1116 31.6048 4
7 5 -6 8.50556 27.8869 4
-7 5 6-1.47125 18.7251 2
-7 -5 6-4.74707 27.0883 2
7 5 -6-22.5180 32.3440 5
7 -5 -5 716.081 52.1103 4
-7 5 5 525.297 38.4375 2
7 5 -5 602.375 46.8996 4
-7 -5 5 625.529 41.7383 2
7 5 -5 544.790 47.0339 5
7 -5 -5 581.034 43.9251 1
-7 -5 4 231.066 29.4834 2
7 -5 -4 220.719 34.9891 4
7 5 -4 248.776 34.2522 4
-7 5 4 231.089 26.9000 2
7 -5 -4 215.204 32.5604 1
7 -5 -3 48.8262 28.7243 1
7 -5 -3 12.5147 29.7201 4
7 5 -3 2.05725 28.2083 4
-7 5 3 20.2070 15.9022 2
-7 -5 3 23.9412 19.4745 2
7 -5 -2 723.041 52.4726 1
7 5 -2 683.080 53.5236 4
7 -5 -1 633.489 48.6336 1
7 5 -1 516.765 47.1885 4
7 -5 0 455.135 42.9879 1
7 5 0 352.668 43.0154 4
-7 7 6 367.606 34.8328 2
-7 -7 6 366.612 35.8912 2
7 -7 -6 423.466 47.2249 4
7 -7 -6 461.256 38.1791 1
7 -7 -5 296.951 35.1176 1
-7 -7 5 205.056 26.1546 2
-7 7 5 228.786 25.0982 2
7 7 -5 246.878 38.3392 5
7 7 -4 66.8784 28.0817 4
7 -7 -4 66.9834 28.3467 1
-7 7 4 17.6859 21.8603 2
-7 -7 4 73.3949 22.6858 2
7 7 -3 207.269 32.0962 4
7 -7 -3 217.099 30.2093 1
7 7 -2 21.0730 28.4500 4
7 -7 -2 32.5753 27.3932 1
7 7 -1 17.0373 32.1516 4
7 -7 -1-12.8661 28.3023 1
7 9 -5 2518.29 124.113 5
-7 -9 4 15.9309 26.4904 2
7 9 -2-4.29374 24.8909 4
8 0 -6 4276.60 193.092 4
-8 0 6 4217.52 185.488 2
8 0 -5 2.11582 27.2086 4
-8 0 5 7.84029 20.4707 2
8 0 -5 37.3652 28.5820 1
8 0 -4 2304.45 114.192 4
-8 0 4 2234.22 106.268 2
8 0 -4 2170.58 113.265 1
8 0 -2 209.998 40.0872 1
8 0 -2 205.752 33.7982 4
8 0 -1 6.21819 32.5846 4
8 -2 -6 35.6288 33.0059 4
-8 2 6 6.20861 21.9391 2
-8 -2 6 24.3773 19.0323 2
8 -2 -5-1.95357 21.4212 1
8 -2 -5-30.2010 25.3965 4
8 2 -5 12.6385 29.5682 4
8 2 -5 32.5264 30.8370 1
-8 2 5 12.4869 20.0694 2
-8 -2 5 11.5154 20.6108 2
8 -2 -4 23.3502 28.7726 4
8 2 -4 2.09015 24.5365 4
8 2 -4 20.2667 34.9551 1
-8 2 4 7.78924 20.3859 2
-8 -2 4 14.8368 22.5993 2
8 -2 -3 14.4438 24.9197 1
8 -2 -3 78.0621 30.8241 4
8 2 -3 43.5997 28.8757 4
8 2 -3 34.8449 30.1259 1
8 -2 -2 42.4814 32.9940 1
8 -2 -2-23.0605 30.2875 4
8 2 -2-22.7404 29.7474 4
8 -2 -1-8.40924 33.1062 4
8 -4 -6 1402.52 80.8329 4
8 4 -6 1391.48 78.8416 4
-8 -4 6 1277.95 71.0104 2
8 -4 -6 1342.56 73.4789 1
8 -4 -5 109.004 33.6200 4
8 4 -5 107.484 33.7400 4
-8 4 5 93.1857 24.8274 2
-8 -4 5 89.7926 25.1681 2
8 -4 -5 94.0722 29.6763 1
8 -4 -4 592.901 47.9320 1
8 -4 -4 597.402 50.2948 4
-8 4 4 629.635 42.1668 2
-8 -4 4 620.476 45.3552 2
8 -4 -3 756.993 52.5176 1
8 -4 -3 658.008 54.5390 4
8 4 -3 739.175 56.8939 4
8 6 -5 16.9527 27.4640 4
-8 -6 5 24.3388 23.8288 2
-8 6 4 201.132 24.5379 2
8 6 -4 161.540 34.8968 4
0 0 0 0.00 0.00 0
TITL PON_2 in C2/c
REM C2/c (#15 in standard setting)
CELL 0.69428 6.881752 11.924565 6.883274 90.0000 119.9282 90.0000
ZERR 9.00 0.000321 0.000267 0.000314 0.0000 0.0063 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC N O P
UNIT 9.00 9.00 9.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 60700
_shelx_res_file
;
TITL PON_C2c
CELL 0.69428 6.9464 12.0340 6.9463 90.000 119.914 90.000
ZERR 16.0000 0.0006 0.0004 0.0005 0.000 0.010 0.000
LATT 7
SYMM -X, Y, 0.5-Z
SFAC N O P
DISP O 0.01029 0.00576 22.55
DISP N 0.00577 0.00313 12.25
DISP P 0.09864 0.09026 353.15
UNIT 16 16 16
MERG 2
FMAP 2
GRID
PLAN 20
TEMP -173
EXYZ N1 O1
EXYZ N3 O3
EXYZ N2 O2
EXYZ N4 O4
EXYZ N5 O5
EADP N1 O1
EADP N2 O2
EADP N3 O3
EADP N4 O4
EADP N5 O5
L.S. 20
ACTA 49
WGHT 0.100000
FVAR 0.79618
P1 3 0.282658 0.090263 0.040061 11.00000 0.00540 0.00569 =
0.00696 0.00130 0.00161 0.00029
P2 3 0.318116 0.357486 0.425247 11.00000 0.00749 0.00708 =
0.00952 0.00110 0.00349 0.00000
N1 1 0.211702 0.460317 0.481757 10.50000 0.01906 0.00471 =
0.02503 -0.00183 0.01424 0.00097
O1 2 0.211702 0.460317 0.481757 10.50000 0.01906 0.00471 =
0.02503 -0.00183 0.01424 0.00097
N2 1 0.250000 0.250000 0.500000 10.25000 0.01338 0.00644 =
0.01594 0.00315 0.00801 -0.00069
O2 2 0.250000 0.250000 0.500000 10.25000 0.01338 0.00644 =
0.01594 0.00315 0.00801 -0.00069
N3 1 0.232191 0.353197 0.170358 10.50000 0.02755 0.01765 =
0.00622 0.00153 0.00478 -0.00540
O3 2 0.232191 0.353197 0.170358 10.50000 0.02755 0.01765 =
0.00622 0.00153 0.00478 -0.00540
N4 1 0.500000 0.133621 0.250000 10.25000 0.00762 0.00862 =
0.01343 0.00000 0.00270 0.00000
O4 2 0.500000 0.133621 0.250000 10.25000 0.00762 0.00862 =
0.01343 0.00000 0.00270 0.00000
N5 1 0.079205 0.127277 0.065578 10.50000 0.00341 0.02553 =
0.02127 -0.00786 0.00204 0.00144
O5 2 0.079205 0.127277 0.065578 10.50000 0.00341 0.02553 =
0.02127 -0.00786 0.00204 0.00144
HKLF 4
REM PON_C2c
REM R1 = 0.0388 for 469 Fo > 4sig(Fo) and 0.0446 for all 535 data
REM 57 parameters refined using 0 restraints
END
WGHT 0.0540 4.3555
REM Highest difference peak 1.408, deepest hole -0.535, 1-sigma level 0.150
Q1 1 0.3706 0.3668 0.6244 11.00000 0.05 1.41
Q2 1 -0.0269 0.1218 0.0301 11.00000 0.05 0.54
Q3 1 0.2630 0.5024 0.5005 11.00000 0.05 0.46
Q4 1 0.2084 0.4190 0.4394 11.00000 0.05 0.42
Q5 1 0.0932 0.1609 -0.0182 11.00000 0.05 0.42
Q6 1 0.0107 0.1231 -0.0466 11.00000 0.05 0.41
Q7 1 0.1220 0.1824 0.0762 11.00000 0.05 0.38
Q8 1 0.1946 0.1132 0.1208 11.00000 0.05 0.36
Q9 1 0.2543 0.3007 0.4964 11.00000 0.05 0.35
Q10 1 0.4084 0.1044 0.1754 11.00000 0.05 0.34
Q11 1 0.0551 0.4143 0.4524 11.00000 0.05 0.28
Q12 1 0.1161 0.3864 0.1286 11.00000 0.05 0.28
Q13 1 0.2466 0.4014 0.6449 11.00000 0.05 0.26
Q14 1 0.4074 0.0489 -0.0527 11.00000 0.05 0.24
Q15 1 0.0442 0.3218 -0.0025 11.00000 0.05 0.24
Q16 1 0.6048 0.1023 0.1193 11.00000 0.05 0.22
Q17 1 0.3381 0.1751 0.4510 11.00000 0.05 0.21
Q18 1 0.4565 0.1867 0.1809 11.00000 0.05 0.21
Q19 1 0.0578 0.0301 -0.0035 11.00000 0.05 0.20
Q20 1 0.5003 0.0332 0.1170 11.00000 0.05 0.17
;
_shelx_res_checksum 92458
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
P P1 0.28266(16) 0.09026(8) 0.04006(16) 0.0067(4) Uani d 1
P P2 0.31812(17) 0.35749(7) 0.42525(17) 0.0084(4) Uani d 1
N N1 0.2117(5) 0.4603(2) 0.4818(6) 0.0148(8) Uani d 0.5
O O1 0.2117(5) 0.4603(2) 0.4818(6) 0.0148(8) Uani d 0.5
N N2 0.2500 0.2500 0.5000 0.0116(10) Uani d 0.5
O O2 0.2500 0.2500 0.5000 0.0116(10) Uani d 0.5
N N3 0.2322(6) 0.3532(3) 0.1704(5) 0.0188(8) Uani d 0.5
O O3 0.2322(6) 0.3532(3) 0.1704(5) 0.0188(8) Uani d 0.5
N N4 0.5000 0.1336(3) 0.2500 0.0110(10) Uani d 0.5
O O4 0.5000 0.1336(3) 0.2500 0.0110(10) Uani d 0.5
N N5 0.0792(5) 0.1273(3) 0.0656(6) 0.0186(8) Uani d 0.5
O O5 0.0792(5) 0.1273(3) 0.0656(6) 0.0186(8) Uani d 0.5
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 0.0054(7) 0.0057(6) 0.0070(7) 0.0003(3) 0.0016(5) 0.0013(3)
P2 0.0075(7) 0.0071(6) 0.0095(7) 0.0000(4) 0.0035(5) 0.0011(4)
N1 0.0191(18) 0.0047(15) 0.0250(19) 0.0010(12) 0.0142(16) -0.0018(12)
O1 0.0191(18) 0.0047(15) 0.0250(19) 0.0010(12) 0.0142(16) -0.0018(12)
N2 0.013(2) 0.006(2) 0.016(2) -0.0007(16) 0.008(2) 0.0032(17)
O2 0.013(2) 0.006(2) 0.016(2) -0.0007(16) 0.008(2) 0.0032(17)
N3 0.028(2) 0.0177(16) 0.0062(18) -0.0054(14) 0.0048(16) 0.0015(13)
O3 0.028(2) 0.0177(16) 0.0062(18) -0.0054(14) 0.0048(16) 0.0015(13)
N4 0.008(2) 0.009(2) 0.013(2) 0.000 0.003(2) 0.000
O4 0.008(2) 0.009(2) 0.013(2) 0.000 0.003(2) 0.000
N5 0.0034(17) 0.0255(18) 0.0213(19) 0.0014(13) 0.0020(15) -0.0079(15)
O5 0.0034(17) 0.0255(18) 0.0213(19) 0.0014(13) 0.0020(15) -0.0079(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0058 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0103 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0986 0.0903 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 P1 N3 7 7 0.0
O3 P1 O1 7 4_545 109.55(17)
N3 P1 O1 7 4_545 109.55(17)
O3 P1 N1 7 4_545 109.55(17)
N3 P1 N1 7 4_545 109.55(17)
O1 P1 N1 4_545 4_545 0.0
O3 P1 N5 7 . 109.7(2)
N3 P1 N5 7 . 109.7(2)
O1 P1 N5 4_545 . 111.04(17)
N1 P1 N5 4_545 . 111.04(17)
O3 P1 N4 7 . 107.83(16)
N3 P1 N4 7 . 107.83(16)
O1 P1 N4 4_545 . 111.09(19)
N1 P1 N4 4_545 . 111.09(19)
N5 P1 N4 . . 107.57(15)
N2 P2 N3 . . 110.10(13)
N2 P2 O5 . 8_556 109.69(13)
N3 P2 O5 . 8_556 112.0(2)
N2 P2 N5 . 8_556 109.69(13)
N3 P2 N5 . 8_556 112.0(2)
O5 P2 N5 8_556 8_556 0.0
N2 P2 N1 . . 108.03(12)
N3 P2 N1 . . 110.13(18)
O5 P2 N1 8_556 . 106.79(19)
N5 P2 N1 8_556 . 106.79(19)
P1 N1 P2 4 . 135.5(2)
P2 N2 P2 . 7_556 180.0
P2 N3 P1 . 7 148.5(2)
P1 N4 P1 2_655 . 141.3(3)
P1 N5 P2 . 8_455 141.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
P1 O3 7 1.568(3)
P1 N3 7 1.568(3)
P1 O1 4_545 1.573(3)
P1 N1 4_545 1.573(3)
P1 N5 . 1.574(3)
P1 N4 . 1.5755(17)
P2 N2 . 1.5530(9)
P2 N3 . 1.562(3)
P2 O5 8_556 1.584(3)
P2 N5 8_556 1.584(3)
P2 N1 . 1.588(3)
N1 P1 4 1.574(3)
N2 P2 7_556 1.5530(9)
N3 P1 7 1.568(3)
N4 P1 2_655 1.5755(17)
N5 P2 8_455 1.584(3)
_cod_database_fobs_code 2241203