# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PGP-4_2
_audit_block_doi                 10.5517/ccdc.csd.cc1p8lg0
_database_code_depnum_ccdc_archive 'CCDC 1557392'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8TC00840J 2018
_audit_update_record             
;
2017-06-20 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_chemical_name_mineral           PGP-4_2
_chemical_formula_moiety         '	C16 H10 N4'
_chemical_formula_sum            '	C16 H10 N4'
_chemical_formula_weight         258.28
_symmetry_space_group_name_Hall  '	-P 1'
_symmetry_cell_setting           triclinic
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  ?
_cell_formula_units_Z            1
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    1.44928
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  'ESRF BM25A Powder Diffractometer'
_diffrn_radiation_wavelength     0.953892
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        4.82920737
_pd_proc_ls_prof_wR_factor       6.60052663
_pd_proc_ls_prof_wR_expected     5.59388474
_refine_ls_goodness_of_fit_all   1.17995399
_refine_ls_R_factor_all          4.12457992
_refine_ls_shift/su_max          0.001
_cell_measurement_reflns_used    27
_cell_measurement_theta_min      6.0263
_cell_measurement_theta_max      34.8641

_cell_length_a                   4.1021(13)
_cell_length_b                   8.259(3)
_cell_length_c                   9.176(2)
_cell_angle_alpha                98.51(2)
_cell_angle_beta                 89.43(4)
_cell_angle_gamma                105.65(3)
_cell_volume                     295.93(15)
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 2 0.2296(11) 0.3164(11) 0.5618(7) 1 3.26(12)
N2 N 2 0.3139(16) 0.171(2) 0.5541(7) 1 3.26(12)
C3 C 2 0.370(2) 0.129(2) 0.6835(19) 1 3.26(12)
C4 C 2 0.347(2) 0.223(2) 0.822(3) 1 3.26(12)
C5 C 2 0.259(3) 0.374(4) 0.824(3) 1 3.26(12)
C6 C 2 0.199(3) 0.421(4) 0.690(4) 1 3.26(12)
N7 N 2 0.460(3) -0.016(4) 0.702(2) 1 3.26(12)
C8 C 2 0.497(3) -0.018(4) 0.850(4) 1 3.26(12)
C9 C 2 0.429(3) 0.129(3) 0.930(4) 1 3.26(12)
C13 C 2 0.451(3) 0.154(3) 1.081(5) 1 3.26(12)
H1 H 2 0.1884(18) 0.350(3) 0.4729(16) 1 3.26(12)
H6 H 2 0.139(3) 0.521(4) 0.688(4) 1 3.26(12)
H5 H 2 0.240(3) 0.442(4) 0.913(3) 1 3.26(12)
H7 H 2 0.488(3) -0.092(4) 0.632(2) 1 3.26(12)
H13 H 2 0.408(4) 0.249(3) 1.137(5) 1 3.26(12)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C1 1.329(16) . . no
N2 C3 1.324(19) . . no
N7 C3 1.38(3) . . no
N7 C8 1.37(4) . . no
C1 C6 1.38(4) . . no
C3 C4 1.40(3) . . no
N7 H7 0.86(3) . . no
C4 C9 1.44(4) . . no
C4 C5 1.39(3) . . no
C5 C6 1.39(4) . . no
C8 C13 1.43(4) . 2_657 no
C8 C9 1.42(4) . . no
C9 C13 1.37(6) . . no
C1 H1 0.931(18) . . no
C5 H5 0.94(4) . . no
C6 H6 0.93(4) . . no
C13 H13 0.93(4) . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N2 C3 114.5(10) . . . no
C3 N7 C8 109(2) . . . no
N2 C1 C6 125.5(14) . . . no
N2 C3 N7 124.5(16) . . . no
N2 C3 C4 126.0(14) . . . no
N7 C3 C4 109.5(15) . . . no
C8 N7 H7 126(3) . . . no
C3 N7 H7 125(3) . . . no
C3 C4 C9 106.4(17) . . . no
C3 C4 C5 117(2) . . . no
C5 C4 C9 136(3) . . . no
C4 C5 C6 118(3) . . . no
C1 C6 C5 119(2) . . . no
C9 C8 C13 123(3) . . 2_657 no
N7 C8 C9 109(3) . . . no
N7 C8 C13 127(3) . . 2_657 no
C4 C9 C8 106(3) . . . no
C4 C9 C13 134(2) . . . no
C8 C9 C13 119(2) . . . no
C8 C13 C9 117(3) 2_657 . . no
N2 C1 H1 116.9(14) . . . no
C6 C1 H1 117.6(19) . . . no
C4 C5 H5 121(3) . . . no
C6 C5 H5 121(3) . . . no
C1 C6 H6 121(4) . . . no
C5 C6 H6 120(4) . . . no
C9 C13 H13 122(4) . . . no
C8 C13 H13 121(5) 2_657 . . no

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
2.99946 761.92483 748.59202
3.00343 773.81657 748.00119
3.00743 768.55252 747.40673
3.01144 796.18757 746.80921
3.01540 772.57353 746.21848
3.01940 776.29224 745.62102
3.02341 757.45129 745.02256
3.02740 761.13211 744.42628
3.03139 757.52352 743.83002
3.03538 759.27705 743.23229
3.03939 767.73692 742.63252
3.04338 754.41091 742.03389
3.04737 775.41022 741.43481
3.05139 745.50386 740.83266
3.05535 779.51636 740.23749
3.05934 764.28223 739.63713
3.06334 761.51344 739.03528
3.06735 782.26995 738.43198
3.07133 768.00842 737.83201
3.07532 771.89104 737.23106
3.07933 771.49774 736.62601
3.08331 756.20738 736.02588
3.08732 748.24236 735.42059
3.09131 750.13824 734.81648
3.09530 739.58608 734.21310
3.09928 765.17526 733.61092
3.10327 743.62724 733.00679
3.10729 757.34162 732.39853
3.11126 749.06525 731.79582
3.11526 757.43382 731.19008
3.11928 755.17405 730.58022
3.12326 734.61544 729.97487
3.12725 742.05524 729.36865
3.13124 730.14535 728.76204
3.13525 729.70482 728.15301
3.13924 738.86658 727.54527
3.14323 726.98563 726.93817
3.14724 729.21462 726.32818
3.15122 741.77069 725.72109
3.15520 737.05546 725.11473
3.15919 732.78266 724.50494
3.16318 732.88068 723.89639
3.16718 734.04143 723.28546
3.17117 742.71647 722.67529
3.17519 742.93759 722.06159
3.17918 747.27184 721.45196
3.18317 721.19849 720.84148
3.18717 741.40949 720.22807
3.19117 744.55800 719.61655
3.19515 720.68281 719.00587
3.19913 729.76846 718.39705
3.20313 723.12224 717.78370
3.20711 722.42316 717.17225
3.21112 745.96785 716.55789
3.21510 724.91977 715.94650
3.21911 694.12445 715.33057
3.22309 748.89856 714.71983
3.22708 706.92783 714.10616
3.23110 699.40410 713.48902
3.23508 715.76122 712.87625
3.23909 704.16162 712.25979
3.24309 722.13022 711.64472
3.24707 718.52699 711.03274
3.25105 729.00367 710.42003
3.25504 727.55015 709.80438
3.25904 692.54234 709.18801
3.26303 709.60618 708.57367
3.26703 725.63694 707.95750
3.27102 710.63880 707.34116
3.27502 706.90676 706.72519
3.27900 708.58105 706.11073
3.28299 695.67964 705.49497
3.28702 711.33085 704.87368
3.29099 705.85761 704.26089
3.29499 706.59738 703.64305
3.29900 683.87589 703.02522
3.30296 683.22834 702.41310
3.30696 708.81151 701.79486
3.31096 693.58320 701.17708
3.31495 699.90276 700.55914
3.31895 691.39700 699.94164
3.32293 715.37875 699.32507
3.32695 704.80778 698.70410
3.33093 697.21587 698.08843
3.33494 688.49097 697.46831
3.33893 691.15289 696.84971
3.34293 682.85241 696.23101
3.34690 695.43274 695.61606
3.35089 699.94474 694.99882
3.35489 689.03850 694.37896
3.35888 717.66423 693.76105
3.36288 692.47860 693.14139
3.36689 689.42867 692.52166
3.37086 677.46555 691.90569
3.37484 677.90911 691.28857
3.37885 670.50503 690.66869
3.38285 700.53019 690.04765
3.38684 685.17617 689.42929
3.39085 669.11272 688.80868
3.39485 697.83766 688.18860
3.39884 679.41401 687.57064
3.40282 676.66605 686.95374
3.40679 703.05166 686.33682
3.41079 690.09719 685.71714
3.41479 690.96271 685.09691
3.41879 679.30776 684.47663
3.42279 672.36078 683.85744
3.42678 679.21455 683.23774
3.43078 673.44710 682.61904
3.43478 688.24666 681.99821
3.43877 654.12971 681.37956
3.44276 683.14985 680.76037
3.44677 679.43363 680.13951
3.45075 667.12221 679.52199
3.45473 653.91030 678.90445
3.45873 682.37274 678.28420
3.46273 660.11004 677.66455
3.46671 675.85500 677.04765
3.47071 673.41872 676.42855
3.47470 659.44696 675.80900
3.47870 656.52762 675.18890
3.48270 664.72901 674.56888
3.48670 656.93277 673.94942
3.49071 675.40519 673.32839
3.49469 675.40794 672.71121
3.49868 663.24184 672.09410
3.50266 652.06659 671.47706
3.50665 658.17599 670.85896
3.51064 649.79313 670.24042
3.51464 641.13512 669.62137
3.51865 668.18176 669.00027
3.52263 689.56823 668.38412
3.52662 666.85938 667.76695
3.53062 653.70468 667.14771
3.53461 648.88725 666.52964
3.53862 648.75941 665.90893
3.54262 646.12070 665.29048
3.54660 672.51431 664.67433
3.55058 659.81114 664.05882
3.55457 655.05684 663.44285
3.55858 646.57721 662.82321
3.56256 649.93173 662.20752
3.56656 661.66756 661.58973
3.57055 649.06037 660.97207
3.57456 637.99170 660.35234
3.57854 638.64619 659.73843
3.58254 650.55337 659.12113
3.58656 648.18584 658.50074
3.59052 639.74788 657.88862
3.59453 648.74811 657.26957
3.59851 641.23622 656.65555
3.60252 623.88933 656.03735
3.60649 642.55509 655.42474
3.61049 647.30900 654.80846
3.61450 654.58649 654.19017
3.61849 646.09124 653.57636
3.62248 638.93336 652.96112
3.62646 622.06338 652.34764
3.63047 637.57235 651.73004
3.63447 652.52136 651.11476
3.63847 638.15090 650.49965
3.64245 646.58772 649.88636
3.64645 644.44328 649.27161
3.65043 617.47083 648.65976
3.65443 621.74643 648.04539
3.65842 641.77302 647.43280
3.66240 630.73548 646.82102
3.66640 641.19331 646.22099
3.67042 638.11024 645.60368
3.67442 645.36296 644.98985
3.67840 618.78685 644.37993
3.68240 617.20258 643.76706
3.68639 619.90760 643.15492
3.69038 641.84886 642.54403
3.69438 632.70904 641.93017
3.69838 625.19032 641.31870
3.70236 627.38929 640.70848
3.70635 636.99448 640.09910
3.71034 627.20823 639.48776
3.71434 632.34966 638.87774
3.71832 607.04721 638.26848
3.72233 639.75644 637.65571
3.72633 611.09726 637.04481
3.73033 624.33085 636.43524
3.73432 621.90961 635.82641
3.73832 627.26581 635.21627
3.74231 628.84204 634.60799
3.74629 624.02267 634.00104
3.75028 619.81812 633.39378
3.75428 618.75205 632.78470
3.75826 602.98131 632.17852
3.76226 618.12310 631.57104
3.76627 628.50023 630.96147
3.77026 622.93792 630.35452
3.77425 624.16266 629.74840
3.77825 620.87984 629.14161
3.78224 614.22199 628.53660
3.78623 631.86078 627.93130
3.79022 603.47655 627.32528
3.79423 617.23373 626.71843
3.79819 608.10243 626.11777
3.80219 619.13135 625.51211
3.80620 607.32929 624.90617
3.81017 609.05825 624.30535
3.81418 617.72657 623.69952
3.81816 620.44160 623.09879
3.82218 605.99861 622.49039
3.82616 625.00656 621.88975
3.83016 616.26398 621.28625
3.83416 603.34199 620.68360
3.83814 605.44396 620.08392
3.84215 614.44899 619.48033
3.84614 610.20328 618.87920
3.85015 602.87971 618.27677
3.85411 597.80912 617.68160
3.85810 609.91345 617.08093
3.86212 614.51283 616.47799
3.86610 602.63772 615.88065
3.87008 600.77931 615.28362
3.87409 597.96031 614.68225
3.87809 605.90002 614.08224
3.88209 603.17585 613.48368
3.88608 622.44148 612.88649
3.89009 583.99979 612.28760
3.89407 598.23078 611.69219
3.89804 615.61042 611.09821
3.90204 599.38373 610.50198
3.90603 614.08547 609.90610
3.91003 592.12631 609.31060
3.91403 600.63396 608.71390
3.91803 609.23819 608.11757
3.92204 583.59427 607.52216
3.92601 590.72726 606.93129
3.93001 579.32588 606.33613
3.93401 595.68443 605.74239
3.93799 604.89033 605.15114
3.94199 595.36444 604.55818
3.94599 608.54522 603.96508
3.94998 585.18693 603.37344
3.95395 598.86991 602.78583
3.95795 577.82267 602.19420
3.96194 593.11303 601.60429
3.96593 596.32150 601.01528
3.96994 590.75955 600.42411
3.97394 572.25987 599.83280
3.97793 601.37606 599.24450
3.98192 592.84113 598.65770
3.98593 585.06164 598.06713
3.98991 577.67639 597.48061
3.99390 606.01295 596.89453
3.99790 583.28425 596.30783
4.00190 580.53599 595.71950
4.00588 608.27104 595.13572
4.00988 577.22117 594.54979
4.01388 580.32933 593.96380
4.01787 566.20837 593.38028
4.02185 577.19211 592.79775
4.02584 585.72889 592.21405
4.02986 569.65327 591.62829
4.03385 557.82509 591.04606
4.03785 587.51556 590.46265
4.04185 600.05768 589.87874
4.04583 573.28308 589.29994
4.04981 580.49982 588.72102
4.05380 591.79288 588.14151
4.05780 566.93574 587.55992
4.06179 592.64690 586.98085
4.06578 569.61860 586.40224
4.06980 562.76036 585.82051
4.07377 575.86998 585.24493
4.07777 573.17935 584.66668
4.08177 551.52904 584.08838
4.08576 572.78237 583.51164
4.08977 581.91343 582.93333
4.09376 575.42646 582.50750
4.09777 552.83061 581.93082
4.10173 564.91550 581.36123
4.10573 552.03501 580.78608
4.10973 559.40393 580.21142
4.11371 581.21226 579.64025
4.11770 585.75191 579.06808
4.12170 569.84923 578.49483
4.12571 552.82295 577.92063
4.12971 588.78860 577.34846
4.13369 560.10167 576.78093
4.13770 571.96732 576.20825
4.14168 567.09073 575.64057
4.14567 552.38894 575.07291
4.14968 570.53127 574.50123
4.15367 566.35130 573.93357
4.15764 563.01608 573.36940
4.16164 566.40876 572.80176
4.16564 575.34067 572.23384
4.16964 573.74774 571.66724
4.17361 536.70343 571.10513
4.17763 555.83023 570.53611
4.18162 549.02988 569.97208
4.18562 557.24102 569.40805
4.18961 574.49538 568.84506
4.19361 568.12171 568.28113
4.19761 574.59200 567.71775
4.20158 549.06683 567.15878
4.20557 540.24178 566.59793
4.20956 538.09312 566.03721
4.21355 551.99121 565.47789
4.21756 534.17059 564.91619
4.22156 565.93795 564.35651
4.22555 540.85333 563.79836
4.22954 558.68962 563.24076
4.23354 567.01652 562.68219
4.23753 571.15928 562.12523
4.24152 557.27019 561.56928
4.24550 552.19349 561.01535
4.24951 546.62741 560.45806
4.25349 549.81883 559.90471
4.25749 554.36632 559.35053
4.26149 550.50479 558.79592
4.26547 553.86146 558.24425
4.26947 550.69962 557.69123
4.27346 567.49614 557.13879
4.27748 540.01989 556.58500
4.28144 555.00890 556.03758
4.28545 542.14945 555.48539
4.28947 545.77796 554.93235
4.29345 545.59740 554.38519
4.29742 575.12099 553.83960
4.30142 540.09764 553.29118
4.30543 545.18767 552.74139
4.30942 538.39715 552.19563
4.31339 560.13930 551.65214
4.31741 561.35944 551.10318
4.32139 538.06457 550.56011
4.32538 555.11059 550.01663
4.32938 552.32315 549.47187
4.33338 547.38992 548.92718
4.33738 532.87985 548.38503
4.34136 546.52927 547.84445
4.34538 549.78287 547.29969
4.34936 551.64476 546.76024
4.35333 550.61958 546.22384
4.35733 534.43541 545.68276
4.36133 531.74925 545.14325
4.36531 533.24265 544.60673
4.36931 548.00403 544.06754
4.37333 547.45213 543.52749
4.37731 555.91180 542.99183
4.38130 538.48166 542.45730
4.38531 528.74045 541.91859
4.38932 535.03585 541.38292
4.39327 526.49752 540.85349
4.39729 540.11619 540.31723
4.40128 519.12032 539.78482
4.40528 520.91856 539.25210
4.40926 529.86225 538.72267
4.41325 539.31173 538.19208
4.41725 525.31439 537.66034
4.42123 531.70055 537.13195
4.42523 529.66008 536.60244
4.42923 507.97970 536.07297
4.43322 534.42057 535.54611
4.43721 550.51199 535.01887
4.44123 521.77779 534.48906
4.44520 528.80629 533.96591
4.44918 527.82211 533.44248
4.45319 514.01588 532.91642
4.45717 537.79226 532.39382
4.46117 506.66527 531.86998
4.46516 515.13645 531.34680
4.46918 522.22600 530.82240
4.47317 543.65582 530.30145
4.47715 525.38250 529.78252
4.48115 519.30668 529.26108
4.48515 536.76259 528.74022
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43.09729 161.00655 152.69041
43.10131 153.87598 152.75526
43.10528 155.43412 152.82432
43.10927 158.35853 152.89886
43.11329 151.53434 152.97951
43.11727 164.68643 153.06524
43.12127 150.69183 153.15753
43.12526 160.98575 153.25617
43.12927 160.79156 153.36190
43.13326 155.07282 153.47387
43.13725 157.33909 153.59337
43.14126 159.47324 153.72066
43.14524 165.52152 153.85313
43.14922 165.24871 153.99082
43.15321 168.47981 154.13217
43.15721 164.72260 154.27452
43.16119 157.55806 154.41378
43.16518 159.11968 154.54653
43.16921 170.48757 154.66892
43.17318 163.18310 154.77305
43.17718 170.47876 154.85649
43.18119 172.93612 154.91487
43.18518 157.56934 154.94516
43.18917 180.14901 154.94698
43.19316 171.26109 154.92157
43.19716 167.18114 154.87160
43.20115 163.87683 154.80210
43.20512 165.02937 154.71852
43.20913 159.94834 154.62538
43.21311 160.16533 154.52991
43.21711 169.70261 154.43652
43.22111 159.11968 154.35049
43.22512 167.43321 154.27573
43.22911 162.87091 154.21655
43.23310 161.92074 154.17533
43.23711 164.04323 154.15395
43.24109 176.24195 154.15374
43.24509 165.74100 154.17433
43.24906 155.00071 154.21361
43.25307 161.17367 154.26793
43.25705 155.27566 154.33087
43.26104 163.38545 154.39503
43.26505 160.94626 154.45319
43.26904 157.16849 154.49883
43.27303 157.95587 154.52934
43.27703 156.78579 154.54390
43.28103 160.27056 154.54210
43.28502 156.51456 154.52299
43.28901 147.73681 154.48494
43.29302 156.52062 154.42612
43.29701 157.34455 154.34655
43.30098 161.61199 154.24817
43.30498 154.34216 154.13292
43.30896 169.09260 154.00715
43.31295 145.17482 153.87589
43.31694 158.28507 153.74487
43.32097 152.10185 153.61835
43.32496 155.48615 153.50204
43.32894 154.22333 153.39779
43.33295 150.72913 153.30666
43.33694 155.14751 153.23064
43.34094 157.08535 153.16915
43.34491 161.48892 153.12244
43.34893 150.90445 153.08923
43.35289 152.94512 153.06949
43.35689 160.07642 153.06174
43.36089 166.61935 153.06512
43.36487 160.35750 153.07845
43.36888 150.68635 153.10062
43.37288 151.75760 153.13035
43.37689 152.30037 153.16638
43.38088 156.04923 153.20710
43.38486 157.01648 153.25116
43.38887 151.67539 153.29762
43.39285 158.46078 153.34421
43.39685 165.16555 153.39009
43.40083 156.42170 153.43351
43.40483 152.90567 153.47354
43.40881 155.83678 153.50854
43.41280 151.14208 153.53759
43.41681 152.73478 153.55977
43.42079 159.72760 153.57421
43.42478 152.70129 153.58055
43.42878 155.58221 153.57840
43.43279 150.76051 153.56791
43.43678 154.21538 153.54936
43.44077 154.70496 153.52312
43.44478 152.98181 153.48970
43.44876 154.74686 153.45030
43.45274 159.41637 153.40567
43.45675 160.26608 153.35620
43.46073 151.62455 153.30357
43.46473 148.33153 153.24817
43.46872 166.15496 153.19111
43.47274 147.77550 153.13265
43.47672 157.49127 153.07443
43.48071 151.62259 153.01643
43.48473 150.98037 152.95866
43.48871 147.86554 152.90258
43.49270 159.44514 152.84760
43.49668 152.25128 152.79447
43.50070 156.12674 152.74247
43.50466 151.99990 152.69282
43.50865 155.48596 152.64465
43.51267 166.44752 152.59796
43.51664 160.72833 152.55337
43.52065 152.50068 152.51020
43.52464 147.85601 152.46868
43.52865 148.31049 152.42862
43.53265 154.68303 152.39022
43.53663 153.62211 152.35341
43.54064 145.98314 152.31784
43.54463 148.09849 152.28393
43.54862 141.18435 152.25140
43.55260 148.94467 152.22045
43.55659 149.09906 152.19089
43.56058 150.05282 152.16287
43.56457 158.53423 152.13637
43.56859 157.94629 152.11135
43.57258 160.45786 152.08817
43.57657 148.43639 152.06664
43.58058 147.57752 152.04674
43.58456 155.23573 152.02876
43.58856 148.02025 152.01249
43.59255 159.87433 151.99812
43.59655 153.72925 151.98556
43.60053 160.52547 151.97498
43.60451 151.86678 151.96632
43.60852 151.21549 151.95957
43.61249 151.28562 151.95486
43.61649 162.13498 151.95215
43.62049 149.39790 151.95151
43.62450 149.17262 151.95299
43.62849 152.77563 151.95660
43.63249 151.86091 151.96241
43.63649 150.72942 151.97049
43.64047 148.14052 151.98085
43.64448 158.63206 151.99365
43.64845 152.87149 152.00881
43.65246 151.09897 152.02668
43.65643 152.10223 152.04711
43.66042 154.71377 152.07031
43.66443 158.72198 152.09640
43.66842 143.98270 152.12550
43.67242 149.94851 152.15793
43.67642 165.33526 152.19369
43.68041 155.28582 152.23285
43.68441 154.85797 152.27564
43.68840 148.90139 152.32201
43.69240 158.42604 152.37243
43.69639 157.02639 152.42648
43.70037 157.03448 152.48415
43.70437 146.52619 152.54569
43.70835 158.81149 152.61042
43.71234 153.73321 152.67822
43.71633 143.12928 152.74833
43.72035 159.83934 152.82036
43.72434 150.16415 152.89209
43.72833 159.61692 152.96254
43.73233 157.36962 153.03026
43.73632 149.30944 153.09273
43.74032 158.38729 153.14846
43.74431 162.95629 153.19505
43.74831 152.88330 153.23093
43.75230 155.49756 153.25368
43.75627 157.31696 153.26441
43.76028 152.77510 153.26202
43.76426 158.83194 153.24706
43.76826 152.86559 153.22039
43.77227 155.44375 153.18375
43.77626 155.51956 153.13919
43.78025 153.78479 153.08852
43.78424 154.38452 153.03392
43.78825 148.29118 152.97675
43.79224 152.06152 152.91916
43.79625 154.43220 152.86194
43.80021 154.02435 152.80685
43.80422 164.67470 152.75336
43.80819 157.06658 152.70344
43.81218 154.23423 152.65641
43.81620 155.66566 152.61242
43.82019 147.71193 152.57233
43.82417 153.16718 152.53566
43.82819 158.46271 152.50216
43.83218 157.90625 152.47215
43.83617 147.83549 152.44526
43.84017 164.61540 152.42143
43.84417 165.69966 152.40048
43.84815 143.10349 152.38237
43.85213 162.98392 152.36686
43.85613 155.23986 152.35380
43.86012 163.55290 152.34318
43.86411 141.82974 152.33483
43.86810 154.24813 152.32867
43.87212 163.12887 152.32460
43.87610 152.12413 152.32260
43.88009 146.40361 152.32255
43.88410 143.24119 152.32443
43.88809 151.80305 152.32815
43.89209 156.34442 152.33370
43.89608 154.03401 152.34101
43.90008 152.48286 152.35036
43.90405 160.77402 152.36109
43.90804 143.12337 152.37359
43.91205 150.18838 152.38787
43.91603 154.27734 152.40373
43.92003 158.76403 152.42134
43.92402 162.78232 152.44075
43.92802 151.05989 152.46201
43.93203 154.46914 152.48508
43.93601 152.21248 152.50992
43.94002 160.30662 152.53680
43.94401 149.59425 152.56555
43.94800 160.56950 152.59634
43.95199 150.90073 152.62914
43.95598 147.30995 152.66355
43.95996 147.64169 152.70063
43.96395 152.82563 152.73995
43.96797 144.98715 152.78177
43.97196 149.68067 152.82554
43.97595 157.36896 152.87147
43.97995 152.36137 152.91986
43.98394 155.70925 152.97001
43.98794 156.01634 153.02243
43.99194 156.89903 153.07669
43.99594 164.56884 153.13266
43.99992 151.66266 153.18998
44.00389 153.34018 153.24828
44.00790 164.00560 153.30824
44.01188 164.32510 153.36828
44.01587 155.86886 153.42881
44.01987 154.70748 153.48945
44.02388 148.69277 153.54952
44.02788 157.01789 153.60833
44.03187 155.05430 153.66555
44.03587 155.60723 153.72089
44.03986 149.85976 153.77361
44.04386 153.44072 153.82340
44.04783 153.76906 153.86947
44.05184 152.59444 153.91224
44.05581 149.88627 153.95059
44.05980 151.28080 153.98490
44.06382 153.68021 154.01504
44.06780 168.17434 154.04054
44.07179 152.87213 154.06162
44.07578 148.63927 154.07879
44.07979 160.00616 154.09217
44.08378 150.13625 154.10198
44.08778 146.07838 154.10869
44.09177 164.02667 154.11275
44.09577 159.65275 154.11463
44.09976 151.51749 154.11486
44.10375 155.93220 154.11394
44.10774 150.85808 154.11236
44.11172 153.49841 154.11051
44.11571 152.54542 154.10904
44.11973 163.06806 154.10828
44.12371 157.72854 154.10862
44.12771 151.65877 154.11040
44.13172 156.40133 154.11395
44.13570 152.32418 154.11951
44.13971 151.65877 154.12737
44.14369 151.00542 154.13764
44.14769 157.62231 154.15051
44.15167 161.92543 154.16616
44.15565 153.15234 154.18466
44.15966 154.03376 154.20632
44.16364 147.12644 154.23082
44.16763 159.89518 154.25853
44.17163 158.07799 154.28940
44.17564 154.27280 154.32356
44.17963 153.70389 154.36072
44.18362 166.25779 154.40091
44.18763 162.01024 154.44455
44.19162 162.58243 154.49099
44.19561 162.17466 154.54062
44.19959 158.55208 154.59294
44.20358 155.27599 154.64844
44.20757 143.59817 154.70600
44.21156 155.06264 154.76718
44.21557 157.74474 154.83121
44.21957 154.24112 154.89769
44.22355 148.73974 154.96621
44.22756 154.29063 155.03740
44.23156 156.91308 155.11075
44.23555 157.90960 155.18592
44.23953 158.80027 155.26264
44.24354 159.18252 155.34149
44.24753 154.21142 155.42132
44.25150 150.16241 155.50191
44.25551 154.88311 155.58405
44.25949 147.47680 155.66644
44.26348 153.76325 155.74950
44.26748 157.53126 155.83288
44.27150 163.07250 155.91561
44.27549 165.64464 155.99833
44.27947 157.85490 156.08003
44.28348 162.77101 156.16160
44.28747 153.56584 156.24147
44.29147 156.81646 156.32023
44.29545 148.63287 156.39712
44.29946 150.67421 156.47230
44.30343 154.95324 156.54536
44.30742 156.50633 156.61671
44.31143 159.08449 156.68644
44.31541 155.38165 156.75344
44.31941 154.38506 156.81865
44.32340 155.07458 156.88185
44.32741 157.03179 156.94343
44.33141 156.79232 157.00298
44.33539 159.12328 157.06082
44.33940 166.36073 157.11775
44.34338 163.99836 157.17336
44.34738 168.73436 157.22836
44.35136 159.43572 157.28281
44.35536 152.67411 157.33748
44.35933 160.57495 157.39197
44.36332 159.46844 157.44743
44.36734 155.55499 157.50410
44.37133 161.08553 157.56146
44.37532 158.33462 157.62025
44.37932 163.11038 157.68056
44.38332 161.32384 157.74214
44.38732 163.82253 157.80518
44.39130 161.05042 157.86892
44.39531 165.14091 157.93387
44.39929 163.06020 157.99860
44.40326 154.00192 158.06245
44.40727 154.09277 158.12583
44.41126 153.40640 158.18668
44.41525 161.06074 158.24464
44.41925 152.43566 158.29865
44.42326 161.08208 158.34788
44.42726 152.58800 158.39129
44.43123 154.47738 158.42823
44.43525 159.80102 158.45887
44.43924 164.13934 158.48255
44.44323 151.38462 158.49963
44.44722 166.28649 158.51050
44.45121 165.85091 158.51579
44.45519 161.44211 158.51628
44.45918 155.82951 158.51287
44.46319 168.96282 158.50649
44.46718 160.19075 158.49818
44.47118 157.86371 158.48885
44.47517 160.07994 158.47941
44.47917 164.47697 158.47064
44.48317 159.40505 158.46331
44.48716 169.15053 158.45806
44.49117 160.20487 158.45541
44.49516 155.67035 158.45585
44.49914 163.52878 158.45974
44.50312 161.21217 158.46743
44.50711 169.39463 158.47919
44.51110 164.61454 158.49525
44.51509 151.91820 158.51580
44.51912 156.02655 158.54121
44.52311 152.72261 158.57116
44.52709 175.85571 158.60582
44.53110 156.33644 158.64555
44.53509 154.76267 158.69003
44.53908 152.87081 158.73933
44.54308 161.58100 158.79338
44.54708 166.89733 158.85220
44.55106 154.56957 158.91491
44.55503 154.30921 158.98206
44.55904 155.08918 159.05378
44.56302 169.07037 159.12881
44.56701 166.80328 159.20739
44.57101 155.53478 159.28888
44.57502 161.71554 159.37325
44.57901 159.50449 159.45833
44.58300 151.80732 159.54518
44.58701 154.62004 159.63309
44.59099 160.64751 159.72016
44.59500 162.30963 159.80702
44.59897 156.33844 159.89172
44.60298 162.44799 159.97517
44.60695 158.01609 160.05569
44.61094 163.81065 160.13387
44.61496 161.34110 160.20947
44.61894 153.59770 160.28162
44.62294 170.50709 160.35116
44.62694 153.05809 160.41814
44.63093 159.30585 160.48293
44.63494 144.81770 160.54628
44.63891 160.81534 160.60819
44.64293 166.64321 160.67035
44.64691 160.09622 160.73223
44.65088 159.41194 160.79517
44.65489 155.73571 160.86046
44.65887 165.08359 160.92765
44.66286 177.90075 160.99801
44.66686 154.58838 161.07212
44.67088 164.35268 161.15057
44.67488 161.58306 161.23338
44.67886 162.78475 161.32046
44.68287 153.02282 161.41269
44.68685 149.74330 161.51059
44.69084 168.55687 161.61406
44.69485 164.97589 161.72319
44.69883 159.53103 161.83664
44.70281 161.17760 161.95371
44.70680 162.64659 162.07410
44.71080 158.91666 162.19610
44.71480 165.27572 162.31699
44.71880 157.21798 162.43477
44.72280 161.37207 162.54750
44.72679 155.14903 162.65342
44.73079 165.91441 162.75214
44.73478 155.81291 162.84408
44.73878 158.06063 162.93098
44.74277 163.12955 163.01446
44.74676 148.94760 163.09716
44.75074 169.30675 163.18117
44.75473 154.10000 163.26913
44.75872 154.34610 163.36194
44.76272 177.85510 163.46116
44.76673 174.00661 163.56797
44.77072 160.96538 163.68187
44.77472 165.14466 163.80404
44.77871 164.94212 163.93411
44.78270 160.24354 164.07247
44.78670 163.80996 164.21935
44.79069 162.73268 164.37439
44.79469 154.91463 164.53833
44.79867 171.27291 164.71017
44.80265 165.36833 164.89097
44.80665 161.64923 165.08179
44.81064 153.67301 165.28138
44.81463 165.12354 165.49059
44.81863 164.53073 165.70993
44.82265 152.40433 165.94110
44.82662 167.49108 166.18021
44.83063 164.63851 166.43203
44.83463 159.21213 166.69520
44.83861 155.25441 166.96801
44.84261 173.51271 167.25390
44.84660 170.14315 167.55055
44.85059 175.43546 167.85857
44.85457 167.35931 168.17571
44.85856 164.20428 168.50465
44.86258 151.95828 168.84362
44.86655 175.23995 169.18519
44.87056 163.62846 169.53237
44.87456 161.34969 169.87910
44.87855 166.24704 170.21980
44.88255 161.50671 170.55245
44.88653 166.93731 170.86722
44.89054 164.77142 171.16320
44.89453 166.66454 171.43018
44.89851 171.76377 171.66325
44.90251 170.72392 171.86246
44.90649 160.31900 172.02548
44.91048 169.69511 172.15399
44.91448 152.28945 172.25021
44.91850 169.04719 172.31877
44.92249 170.81705 172.36445
44.92648 164.53546 172.39415
44.93048 167.03297 172.41525
44.93447 172.68025 172.43439
44.93846 166.72413 172.45802
44.94246 172.41908 172.49201
44.94645 175.99264 172.54143
44.95043 176.87579 172.61054
44.95441 168.62976 172.70358
44.95841 170.24320 172.82432
44.96240 180.58645 172.97540
44.96640 168.75439 173.16029
44.97040 183.64741 173.38238
44.97441 175.83091 173.64538
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MMM230
_database_code_depnum_ccdc_archive 'CCDC 2069806'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source
United Kingdom
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_chemical_name_mineral           MMM230
_chemical_formula_moiety         'C20 H12 N4'
_chemical_formula_sum            'C20 H12 N4'
_chemical_formula_weight         308.34
_symmetry_space_group_name_Hall  '	-C 2yc'
_symmetry_cell_setting           monoclinic
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  ?
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    1.50971
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  'ESRF BM25A Powder Diffractometer'
_diffrn_radiation_wavelength     0.56523
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        6.48421219
_pd_proc_ls_prof_wR_factor       8.45619012
_pd_proc_ls_prof_wR_expected     5.18629397
_refine_ls_goodness_of_fit_all   1.63048801
_refine_ls_R_factor_all          4.20062027
_refine_ls_shift/su_max          0.001
_cell_measurement_reflns_used    65
_cell_measurement_theta_min      3.4825
_cell_measurement_theta_max      17.7433

_cell_length_a                   18.9803(3)
_cell_length_b                   3.84164(4)
_cell_length_c                   20.1533(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.6085(10)
_cell_angle_gamma                90
_cell_volume                     1356.56(4)
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 8 0.9191(3) 0.4740(9) 0.29273(17) 1 1.90993
C2 C 8 0.8501(4) 0.4399(13) 0.3025(2) 1 1.90993
C3 C 8 0.8473(4) 0.5667(16) 0.3657(3) 1 1.90993
C4 C 8 0.9141(5) 0.7207(15) 0.4155(4) 1 1.90993
N1 N 8 0.9816(6) 0.7567(15) 0.4071(4) 1 1.90993
C5 C 8 0.9812(4) 0.6333(13) 0.3469(3) 1 1.90993
C6 C 8 0.7901(5) 0.587(2) 0.3976(4) 1 1.90993
C7 C 8 0.8268(5) 0.754(2) 0.4652(4) 1 1.90993
N2 N 8 0.9015(6) 0.8330(18) 0.4753(4) 1 1.90993
C8 C 8 0.7137(6) 0.483(3) 0.3759(5) 1 1.90993
C9 C 8 0.6755(6) 0.544(4) 0.4208(5) 1 1.90993
C10 C 8 0.7120(7) 0.710(4) 0.4877(6) 1 1.90993
H5 H 8 1.0261(4) 0.6522(17) 0.3389(3) 1 1.90993
H1 H 8 0.9236(3) 0.3926(9) 0.25110(17) 1 1.90993
H2 H 8 0.8077(4) 0.3357(17) 0.2677(2) 1 1.90993
H8 H 8 0.6889(5) 0.373(3) 0.3318(5) 1 1.90993
H9 H 8 0.6248(6) 0.476(4) 0.4066(6) 1 1.90993
H2a H 8 0.9337(8) 0.9346(19) 0.5127(4) 1 1.90993

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.362(15) . . no
N1 C5 1.300(10) . . no
N2 C4 1.385(12) . . no
N2 C7 1.386(15) . . no
C1 C2 1.403(10) . . no
C1 C5 1.402(8) . . no
C2 C3 1.384(8) . . no
N2 H2A 0.860(12) . . no
C3 C4 1.409(11) . . no
C3 C6 1.461(12) . . no
C6 C8 1.402(15) . . no
C6 C7 1.422(11) . . no
C7 C10 1.414(16) . 7_666 no
C8 C9 1.380(16) . . no
C9 C10 1.409(16) . . no
C10 C10 1.37(2) . 7_666 no
C1 H1 0.930(5) . . no
C2 H2 0.931(8) . . no
C5 H5 0.929(11) . . no
C8 H8 0.932(14) . . no
C9 H9 0.930(17) . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C5 114.2(8) . . . no
C4 N2 C7 108.3(7) . . . no
C2 C1 C5 118.8(4) . . . no
C1 C2 C3 117.7(5) . . . no
C4 N2 H2A 127.0(15) . . . no
C7 N2 H2A 124.8(14) . . . no
C4 C3 C6 106.4(6) . . . no
C2 C3 C4 117.5(7) . . . no
C2 C3 C6 136.2(7) . . . no
N2 C4 C3 110.0(8) . . . no
N1 C4 C3 125.9(7) . . . no
N1 C4 N2 124.2(8) . . . no
N1 C5 C1 126.0(8) . . . no
C3 C6 C7 105.8(8) . . . no
C3 C6 C8 134.6(7) . . . no
C7 C6 C8 119.6(9) . . . no
N2 C7 C6 109.6(8) . . . no
C6 C7 C10 119.8(9) . . 7_666 no
N2 C7 C10 130.3(8) . . 7_666 no
C6 C8 C9 119.2(9) . . . no
C8 C9 C10 121.0(11) . . . no
C7 C10 C10 118.9(10) 7_666 . 7_666 no
C7 C10 C9 119.7(12) 7_666 . . no
C9 C10 C10 120.7(12) . . 7_666 no
C2 C1 H1 120.7(5) . . . no
C5 C1 H1 120.5(7) . . . no
C1 C2 H2 121.2(6) . . . no
C3 C2 H2 121.1(9) . . . no
N1 C5 H5 117.2(8) . . . no
C1 C5 H5 116.8(7) . . . no
C6 C8 H8 120.6(12) . . . no
C9 C8 H8 120.2(13) . . . no
C8 C9 H9 119.5(13) . . . no
C10 C9 H9 119.4(14) . . . no



loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
2.99874 354.17162 414.68059
3.00273 397.62066 414.30523
3.00672 408.19144 413.93329
3.01070 403.49498 413.56484
3.01469 427.05202 413.19993
3.01868 413.70519 412.83865
3.02266 395.29950 412.48106
3.02665 417.71797 412.12723
3.03064 442.55090 411.77725
3.03463 423.36479 411.43119
3.03861 421.67698 411.08915
3.04260 390.42065 410.75120
3.04659 413.30038 410.41745
3.05057 407.43307 410.08800
3.05456 424.95263 409.76294
3.05855 429.61422 409.44240
3.06254 435.79100 409.12647
3.06652 455.57645 408.81529
3.07051 421.49193 408.50899
3.07450 412.30164 408.20769
3.07848 417.31085 407.91153
3.08247 442.68912 407.62066
3.08646 441.10835 407.33525
3.09045 408.90790 407.05545
3.09443 403.97250 406.78143
3.09842 418.89919 406.51338
3.10241 417.01698 406.25149
3.10639 439.90630 405.99596
3.11038 423.77476 405.74701
3.11437 397.58559 405.50486
3.11836 417.75779 405.26975
3.12234 421.69563 405.04193
3.12633 431.77681 404.82167
3.13032 405.24645 404.60926
3.13431 445.47886 404.40499
3.13829 430.51712 404.20917
3.14228 418.61354 404.02216
3.14627 392.54603 403.84430
3.15025 427.30331 403.67597
3.15424 442.69699 403.51757
3.15823 433.47281 403.36954
3.16222 419.75816 403.23233
3.16620 418.75222 403.10643
3.17019 421.49961 402.99234
3.17418 408.97230 402.89064
3.17816 430.02395 402.80189
3.18215 401.21745 402.72674
3.18614 435.76545 402.66585
3.19013 411.37949 402.61995
3.19411 394.49536 402.58981
3.19810 384.47579 402.57624
3.20209 377.92802 402.58014
3.20607 405.15981 402.60247
3.21006 418.68433 402.64423
3.21405 418.29086 402.70655
3.21804 400.60103 402.79060
3.22202 400.04142 402.89766
3.22601 393.79980 403.02912
3.23000 395.60065 403.18647
3.23398 404.18980 403.37134
3.23797 384.01562 403.58548
3.24196 406.67147 403.83078
3.24595 395.72626 404.10933
3.24993 393.83407 404.42338
3.25392 399.05625 404.77538
3.25791 392.72194 405.16802
3.26189 406.74575 405.60422
3.26588 406.84434 406.08720
3.26987 403.60008 406.62047
3.27386 437.55524 407.20792
3.27784 420.52924 407.85380
3.28183 408.01006 408.56281
3.28582 432.81422 409.34016
3.28981 424.12176 410.19159
3.29379 398.88147 411.12350
3.29778 399.57804 412.14299
3.30177 395.79784 413.25800
3.30575 383.73943 414.47738
3.30974 388.88799 415.81108
3.31373 446.96318 417.27026
3.31772 414.62240 418.86751
3.32170 409.20023 420.61708
3.32569 414.34158 422.53509
3.32968 383.06484 424.63995
3.33366 402.67433 426.95263
3.33765 395.11892 429.49723
3.34164 404.76542 432.30145
3.34563 422.35126 435.39735
3.34961 378.00799 438.82216
3.35360 416.65047 442.61933
3.35759 407.87554 446.83988
3.36157 439.30829 451.54400
3.36556 415.17808 456.80318
3.36955 394.94925 462.70287
3.37354 427.23200 469.34599
3.37752 444.49916 476.85749
3.38151 457.09953 485.39034
3.38550 431.68832 495.13377
3.38948 434.94603 506.32433
3.39347 439.88438 519.26143
3.39746 459.80288 534.32943
3.40145 446.94073 552.02972
3.40543 452.12657 573.02891
3.40942 484.79468 598.23335
3.41341 544.77844 628.90951
3.41739 538.61779 666.88864
3.42138 562.73908 714.94818
3.42537 652.55796 777.63574
3.42936 758.48610 863.25722
3.43334 862.93499 988.26443
3.43733 1058.20205 1183.13595
3.44132 1430.94639 1487.97978
3.44531 1840.89409 1925.71526
3.44929 2318.41381 2490.76382
3.45328 2936.10723 3182.71558
3.45727 3868.21316 4020.51407
3.46125 4661.50877 5043.12259
3.46524 5995.97872 6315.40699
3.46923 7578.62438 7943.47820
3.47322 9606.67629 10091.08312
3.47720 11845.96767 12919.08024
3.48119 14556.38133 16188.47519
3.48518 16773.13509 18325.36573
3.48916 15052.81081 16510.08773
3.49315 9699.57551 10893.25210
3.49714 5802.14041 6232.69304
3.50113 3586.42410 3765.01676
3.50511 2514.17253 2552.96251
3.50910 1851.79520 1905.75485
3.51309 1478.11086 1514.42839
3.51707 1176.87514 1256.29897
3.52106 980.15759 1076.49074
3.52505 884.66869 946.15280
3.52904 777.81694 848.61807
3.53302 699.87678 773.69202
3.53701 635.23270 714.85742
3.54100 570.60468 667.79092
3.54498 542.53424 629.53290
3.54897 525.41052 598.00175
3.55296 519.04702 571.69867
3.55695 481.56512 549.52214
3.56093 498.45175 530.64791
3.56492 460.92355 514.44932
3.56891 467.00731 500.44311
3.57289 479.88585 488.25198
3.57688 469.94721 477.57803
3.58087 464.31867 468.18377
3.58486 464.65492 459.87838
3.58884 459.31612 452.50933
3.59283 442.86282 445.95468
3.59682 443.21764 440.11428
3.60081 436.88478 434.90627
3.60479 435.14432 430.26539
3.60878 439.05770 426.14106
3.61277 412.64244 422.49667
3.61675 414.46393 419.31079
3.62074 408.72199 416.58370
3.62473 397.07560 414.36859
3.62872 413.82823 412.72601
3.63270 414.45021 411.39992
3.63669 411.62621 410.32751
3.64068 430.53568 409.87315
3.64466 436.38164 410.24364
3.64865 413.84446 411.88351
3.65264 458.99629 416.46978
3.65663 442.54230 430.91799
3.66061 507.94525 467.59616
3.66460 559.14194 527.53687
3.66859 660.54137 602.87353
3.67257 818.90759 693.94634
3.67656 879.22068 806.01183
3.68055 1101.41546 947.77519
3.68454 1304.75256 1134.70188
3.68852 1542.87400 1398.24332
3.69251 1905.24625 1813.72608
3.69650 2475.64783 2516.35246
3.70048 3002.97272 3346.75360
3.70447 2715.09559 3121.49449
3.70846 1606.05047 1394.01551
3.71245 912.21038 632.08255
3.71643 655.92708 494.44023
3.72042 560.86336 447.69478
3.72441 515.05987 422.89002
3.72839 504.47170 407.87469
3.73238 454.05849 397.96957
3.73637 418.08611 391.00710
3.74036 413.94936 385.86797
3.74434 431.84010 381.92494
3.74833 399.70235 378.80345
3.75232 417.37154 376.26814
3.75631 385.51801 374.16479
3.76029 409.16532 372.38885
3.76428 388.53484 370.86728
3.76827 380.35687 369.54782
3.77225 359.04468 368.39226
3.77624 388.88166 367.37218
3.78023 401.49563 366.46609
3.78422 393.48228 365.65758
3.78820 373.38518 364.93399
3.79219 386.97270 364.28547
3.79618 373.75492 363.70438
3.80016 381.27514 363.18480
3.80415 382.04824 362.72214
3.80814 355.13870 362.31299
3.81213 356.68330 361.95485
3.81611 361.04482 361.64604
3.82010 354.77615 361.38559
3.82409 370.87521 361.17320
3.82807 393.50786 361.00918
3.83206 349.40414 360.89446
3.83605 354.84057 360.83056
3.84004 372.55247 360.81966
3.84402 376.18696 360.86461
3.84801 372.36437 360.96902
3.85200 386.61292 361.13732
3.85598 364.95704 361.37494
3.85997 360.58069 361.68839
3.86396 374.93586 362.08552
3.86795 368.02748 362.57574
3.87193 367.47375 363.17038
3.87592 349.63932 363.88306
3.87991 377.93741 364.73030
3.88389 378.68352 365.73216
3.88788 370.61020 366.91324
3.89187 381.98102 368.30389
3.89586 388.01532 369.94175
3.89984 375.55669 371.87312
3.90383 392.25650 374.15743
3.90782 385.25697 376.87294
3.91181 402.93788 380.12227
3.91579 393.49297 384.04294
3.91978 368.83021 388.82345
3.92377 426.35333 394.72960
3.92775 398.88887 402.14956
3.93174 391.78726 411.67639
3.93573 426.95479 424.27494
3.93972 434.60308 441.79575
3.94370 482.25408 468.92493
3.94769 514.61679 519.72332
3.95168 641.86935 619.97708
3.95566 796.16676 788.52140
3.95965 1027.19966 1022.12403
3.96364 1359.64977 1316.50382
3.96763 1672.91019 1683.75418
3.97161 2212.96392 2153.30433
3.97560 2847.83495 2781.19208
3.97959 3738.42143 3683.78018
3.98357 5102.30570 5064.09646
3.98756 6645.52552 6876.60551
3.99155 8972.26308 7815.21987
3.99554 6662.85958 6060.34795
3.99952 2695.49232 3055.31234
4.00351 1301.40953 1430.69501
4.00750 898.29945 903.23292
4.01148 697.50290 708.05679
4.01547 595.61741 606.58057
4.01946 539.60176 545.72997
4.02345 469.71345 507.04517
4.02743 471.77681 481.81467
4.03142 474.45850 465.51670
4.03541 471.97730 455.69867
4.03939 450.89971 451.01647
4.04338 457.63380 450.73864
4.04737 483.14182 454.45431
4.05136 491.63028 461.89396
4.05534 479.97090 472.82355
4.05933 471.42328 486.95705
4.06332 512.69156 503.80976
4.06731 533.59451 522.42887
4.07129 522.96787 540.98299
4.07528 538.81035 556.33443
4.07927 537.76809 564.15860
4.08325 594.98134 560.42802
4.08724 565.53970 544.09380
4.09123 512.89391 518.56393
4.09522 493.30251 489.77870
4.09920 463.76865 462.69893
4.10319 443.57509 439.63162
4.10718 426.82648 420.89246
4.11116 395.70091 405.69642
4.11515 356.12502 394.54670
4.11914 359.51163 385.78152
4.12313 378.08507 378.82757
4.12711 378.43927 373.25270
4.13110 371.30742 368.73719
4.13509 378.64336 365.04529
4.13907 377.98052 362.00239
4.14306 412.25359 359.47813
4.14705 376.16987 357.37431
4.15104 357.42035 355.61618
4.15502 370.75328 354.14638
4.15901 371.34168 352.92049
4.16300 348.59055 351.90392
4.16698 368.40308 351.06960
4.17097 372.52821 350.39626
4.17496 340.51334 349.86727
4.17895 377.30009 349.46964
4.18293 346.84866 349.19337
4.18692 371.41157 349.03092
4.19091 362.29642 348.97683
4.19489 364.93094 349.02742
4.19888 343.09170 349.18057
4.20287 337.34816 349.43560
4.20686 336.76661 349.79311
4.21084 326.41861 350.25497
4.21483 350.34313 350.82426
4.21882 335.28991 351.50529
4.22281 352.69684 352.30359
4.22679 333.62202 353.22604
4.23078 345.27999 354.28087
4.23477 348.17461 355.47784
4.23875 358.29780 356.82831
4.24274 366.17472 358.34546
4.24673 369.23483 360.04444
4.25072 361.68020 361.94261
4.25470 358.73998 364.05978
4.25869 372.35123 366.41848
4.26268 363.26821 369.04424
4.26666 372.93774 371.96592
4.27065 386.88009 375.21594
4.27464 360.61161 378.83058
4.27863 376.54539 382.85012
4.28261 393.91544 387.31885
4.28660 376.59011 392.28481
4.29059 390.83876 397.79918
4.29457 401.05661 403.91508
4.29856 400.56859 410.68550
4.30255 420.26014 418.16020
4.30654 424.08076 426.38109
4.31052 432.09910 435.37595
4.31451 459.78042 445.14996
4.31850 444.62121 455.67364
4.32248 509.96731 466.87091
4.32647 481.31910 478.60925
4.33046 489.42506 490.68650
4.33445 494.97778 502.81968
4.33843 492.78859 514.64085
4.34242 509.61094 525.70194
4.34641 550.73356 535.49188
4.35039 529.74887 543.46537
4.35438 575.40832 549.06502
4.35837 544.28279 552.05055
4.36236 576.60081 551.79147
4.36634 560.48928 548.99357
4.37033 527.90680 543.33230
4.37432 522.33055 535.15679
4.37831 534.24017 524.96103
4.38229 523.16348 513.31273
4.38628 474.85503 500.78157
4.39027 475.85849 487.88205
4.39425 472.70036 475.03848
4.39824 474.60325 462.57208
4.40223 480.51997 450.70477
4.40622 407.12798 439.57295
4.41020 431.40922 429.24534
4.41419 450.96289 419.74074
4.41818 440.15553 411.04354
4.42216 378.26735 403.11609
4.42615 404.14738 395.90802
4.43014 410.16725 389.36281
4.43413 386.79784 383.42232
4.43811 368.53252 378.02960
4.44210 393.17905 373.13067
4.44609 358.32009 368.67543
4.45007 350.23764 364.61806
4.45406 365.05925 360.91711
4.45805 327.80516 357.53533
4.46204 354.28952 354.43941
4.46602 376.58832 351.59969
4.47001 369.16151 348.98982
4.47400 324.93254 346.58637
4.47798 330.47265 344.36857
4.48197 352.33862 342.31799
4.48596 340.50747 340.41827
4.48995 306.99808 338.65487
4.49393 306.66394 337.01486
4.49792 309.34666 335.48674
4.50191 318.40386 334.06023
4.50589 343.01599 332.72618
4.50988 334.52736 331.47641
4.51387 330.28083 330.30357
4.51786 331.63065 329.20109
4.52184 304.42945 328.16306
4.52583 296.96664 327.18416
4.52982 301.59412 326.25960
4.53381 341.39085 325.38506
4.53779 334.05162 324.55662
4.54178 334.77274 323.77074
4.54577 332.88239 323.02422
4.54975 344.14720 322.31413
4.55374 334.05300 321.63781
4.55773 326.02662 320.99285
4.56172 338.17942 320.37705
4.56570 308.54637 319.78839
4.56969 310.70811 319.22501
4.57368 328.08801 318.68525
4.57766 302.64600 318.16753
4.58165 330.26494 317.67044
4.58564 332.61177 317.19268
4.58963 327.24984 316.73302
4.59361 311.04161 316.29037
4.59760 304.31068 315.86369
4.60159 306.21948 315.45204
4.60557 326.59338 315.05454
4.60956 337.10731 314.67037
4.61355 341.14712 314.29878
4.61754 295.95259 313.93908
4.62152 341.88663 313.59061
4.62551 329.59900 313.25277
4.62950 328.95082 312.92499
4.63348 334.77572 312.60676
4.63747 291.27019 312.29758
4.64146 324.14267 311.99699
4.64545 309.37231 311.70457
4.64943 328.90440 311.41993
4.65342 337.88519 311.14268
4.65741 321.18279 310.87248
4.66139 309.63441 310.60899
4.66538 313.27422 310.35193
4.66937 314.97864 310.10098
4.67336 327.93704 309.85589
4.67734 316.00128 309.61639
4.68133 324.95227 309.38226
4.68532 317.27780 309.15325
4.68931 299.90354 308.92916
4.69329 315.45464 308.70979
4.69728 333.15840 308.49494
4.70127 303.91775 308.28445
4.70525 310.68428 308.07813
4.70924 303.97576 307.87584
4.71323 326.45852 307.67741
4.71722 303.62807 307.48271
4.72120 317.06915 307.29160
4.72519 292.79144 307.10395
4.72918 308.27592 306.91964
4.73316 327.09440 306.73855
4.73715 313.95152 306.56058
4.74114 308.22518 306.38562
4.74513 306.70052 306.21357
4.74911 308.62052 306.04434
4.75310 304.44860 305.87783
4.75709 317.02458 305.71397
4.76107 323.89259 305.55267
4.76506 299.93088 305.39386
4.76905 296.30661 305.23745
4.77304 313.90717 305.08339
4.77702 313.59622 304.93160
4.78101 319.96064 304.78202
4.78500 310.70299 304.63459
4.78898 320.53120 304.48925
4.79297 340.75493 304.34595
4.79696 308.07854 304.20463
4.80095 299.96514 304.06524
4.80493 302.48380 303.92773
4.80892 297.15584 303.79206
4.81291 303.07589 303.65818
4.81689 310.41369 303.52605
4.82088 297.53330 303.39563
4.82487 312.49180 303.26688
4.82886 323.38462 303.13976
4.83284 301.91094 303.01424
4.83683 310.46955 302.89027
4.84082 303.36003 302.76784
4.84481 307.91604 302.64690
4.84879 333.65473 302.52743
4.85278 325.88424 302.40939
4.85677 319.95113 302.29276
4.86075 328.54874 302.17751
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30.04777 149.34626 183.32001
30.05175 153.29229 183.53378
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30.06372 183.53115 184.31993
30.06770 178.10850 184.51618
30.07169 197.05098 184.64017
30.07568 202.39326 184.68674
30.07966 190.48112 184.66286
30.08365 177.66315 184.58766
30.08764 181.54224 184.48083
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30.15941 181.67035 191.03989
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30.36674 179.35134 174.33811
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30.67774 159.26776 174.22139
30.68173 165.94500 174.18965
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30.68970 170.20833 174.78666
30.69369 174.50020 175.41644
30.69768 178.18827 176.26493
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30.70565 168.81040 178.59668
30.70964 175.93691 180.06067
30.71363 176.38206 181.70426
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30.72160 182.09141 185.45620
30.72559 195.33146 187.52537
30.72957 196.82658 189.69718
30.73356 182.60392 191.95018
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30.74154 182.46277 196.57707
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30.74951 189.45129 201.01321
30.75350 203.92409 202.96171
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30.76147 193.69608 205.84256
30.76546 185.71412 206.61772
30.76945 191.22472 206.89537
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30.77742 209.55321 206.01643
30.78141 187.04233 204.95623
30.78539 178.86410 203.56515
30.78938 179.08625 201.90034
30.79337 177.64981 200.01877
30.79736 192.17271 197.95759
30.80134 189.03072 195.75633
30.80533 175.21546 193.44829
30.80932 187.91084 191.07121
30.81331 177.47246 188.66693
30.81729 175.85828 186.28018
30.82128 173.20778 183.95510
30.82527 179.51394 181.73079
30.82925 185.14491 179.63758
30.83324 176.34764 177.69493
30.83723 159.70472 175.91116
30.84122 193.10525 174.28473
30.84520 181.95963 172.80650
30.84919 163.61090 171.46291
30.85318 153.99736 170.23951
30.85716 168.88883 169.12402
30.86115 150.06820 168.10794
30.86514 171.72430 167.18643
30.86913 180.41232 166.35682
30.87311 159.64314 165.61694
30.87710 169.72397 164.96392
30.88109 175.43221 164.39378
30.88507 162.89425 163.90145
30.88906 165.32284 163.48114
30.89305 151.51617 163.12664
30.89704 167.58171 162.83127
30.90102 155.55401 162.58983
30.90501 163.26360 162.39525
30.90900 174.72705 162.24642
30.91298 176.76033 162.13853
30.91697 166.74695 162.06957
30.92096 172.55095 162.03834
30.92495 163.67061 162.04864
30.92893 150.62280 162.10103
30.93292 152.43332 162.19819
30.93691 157.29046 162.34411
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30.94887 170.84596 163.11772
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30.95684 166.22763 163.96492
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30.96482 180.35482 165.11191
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30.97279 152.91739 166.57492
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30.98077 175.72500 168.34980
30.98475 180.64948 169.34846
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30.99273 160.35422 171.54853
30.99672 165.73639 172.73935
31.00070 182.32200 173.97979
31.00469 175.08269 175.25609
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31.01266 160.04951 177.82405
31.01665 177.38423 179.04678
31.02064 167.65924 180.16924
31.02463 173.12223 181.14002
31.02861 193.00152 181.91699
31.03260 194.25011 182.46363
31.03659 170.65238 182.76354
31.04057 169.60304 182.82099
31.04456 173.30523 182.65917
31.04855 170.23400 182.31465
31.05254 170.49471 181.83087
31.05652 172.44737 181.25248
31.06051 179.83016 180.62168
31.06450 173.18479 179.97624
31.06848 173.32845 179.34815
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31.07646 161.13312 178.23566
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31.08443 174.77360 177.37580
31.08842 176.07140 177.02600
31.09241 171.16713 176.70271
31.09639 186.65974 176.38168
31.10038 180.37236 176.03498
31.10437 179.13253 175.63879
31.10836 176.54398 175.17483
31.11234 170.86616 174.63108
31.11633 190.13399 174.00122
31.12032 181.07089 173.28350
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31.12829 180.28599 171.59760
31.13228 179.43504 170.64528
31.13627 168.87529 169.63779
31.14025 163.53689 168.59433
31.14424 153.27214 167.53808
31.14823 165.68041 166.49396
31.15222 170.54751 165.48580
31.15620 150.58194 164.53305
31.16019 158.15938 163.65219
31.16418 167.45174 162.85152
31.16816 178.93421 162.13749
31.17215 161.06042 161.51133
31.17614 148.28875 160.97231
31.18013 166.25715 160.51760
31.18411 167.75960 160.14499
31.18810 157.49938 159.84812
31.19209 174.73305 159.61995
31.19607 174.39537 159.45203
31.20006 166.91298 159.33475
31.20405 157.07335 159.25844
31.20804 170.76377 159.21386
31.21202 170.92732 159.19362
31.21601 166.90975 159.19308
31.22000 150.04862 159.21078
31.22398 160.47771 159.24822
31.22797 171.30009 159.30900
31.23196 169.44503 159.39762
31.23595 146.92994 159.51831
31.23993 165.25845 159.67380
31.24392 163.56384 159.86520
31.24791 130.98330 160.09076
31.25189 158.36149 160.34617
31.25588 162.58068 160.62430
31.25987 156.05950 160.91540
31.26386 171.13457 161.20726
31.26784 168.09609 161.48604
31.27183 180.69939 161.73700
31.27582 180.59659 161.94632
31.27981 161.16715 162.10121
31.28379 161.25103 162.19442
31.28778 158.34519 162.22070
31.29177 166.81128 162.18028
31.29575 163.46994 162.07790
31.29974 160.44086 161.92206
31.30373 170.14120 161.72401
31.30772 164.91912 161.49717
31.31170 162.95393 161.25473
31.31569 169.84881 161.01395
31.31968 164.25988 160.78897
31.32366 160.83835 160.59508
31.32765 164.49690 160.44714
31.33164 163.86057 160.35860
31.33563 175.14755 160.34071
31.33961 184.14393 160.40212
31.34360 192.17908 160.54702
31.34759 210.08059 160.77721
31.35157 201.18029 161.08774
31.35556 190.18153 161.47330
31.35955 174.62275 161.92034
31.36354 166.82631 162.41360
31.36752 190.67945 162.93616
31.37151 177.28699 163.47100
31.37550 158.18703 164.00157
31.37948 174.77011 164.51098
31.38347 162.30926 164.98028
31.38746 168.45099 165.38753
31.39145 154.34561 165.70905
31.39543 167.99554 165.92354
31.39942 166.92415 166.01770
31.40341 167.84678 165.99089
31.40739 167.50677 165.85799
31.41138 160.16674 165.64474
31.41537 161.19806 165.38882
31.41936 158.67379 165.12787
31.42334 151.84021 164.89709
31.42733 165.77398 164.72723
31.43132 184.19942 164.64221
31.43531 174.20615 164.65839
31.43929 157.95875 164.78446
31.44328 156.52474 165.02146
31.44727 175.36338 165.36268
31.45125 165.84236 165.79345
31.45524 181.82800 166.29074
31.45923 162.07859 166.82343
31.46322 180.05421 167.35269
31.46720 166.65709 167.83463
31.47119 184.86810 168.22477
31.47518 170.44067 168.48434
31.47916 156.54416 168.58729
31.48315 178.00480 168.52557
31.48714 170.80515 168.31069
31.49113 179.90539 167.97075
31.49511 171.30009 167.54418
31.49910 155.94287 167.07269
31.50309 158.59682 166.59532
31.50707 168.34593 166.14489
31.51106 171.58284 165.74658
31.51505 180.85470 165.41813
31.51904 179.63175 165.17089
31.52302 182.62366 165.01125
31.52701 169.82818 164.94220
31.53100 180.42269 164.96540
31.53498 181.21897 165.08195
31.53897 169.57284 165.29399
31.54296 156.46378 165.60514
31.54695 169.89636 166.02100
31.55093 176.60337 166.54999
31.55492 180.51045 167.20182
31.55891 174.42071 167.98330
31.56289 178.78123 168.90173
31.56688 189.37098 169.96265
31.57087 174.74047 171.16920
31.57486 164.38054 172.52122
31.57884 193.94482 174.01524
31.58283 183.42806 175.64576
31.58682 186.65028 177.39974
31.59081 185.31476 179.26022
31.59479 173.88110 181.20451
31.59878 179.08671 183.20337
31.60277 187.46207 185.22032
31.60675 184.68775 187.21143
31.61074 186.67808 189.12632
31.61473 165.68245 190.91113
31.61872 181.06141 192.51424
31.62270 190.88527 193.89430
31.62669 198.93197 195.02876
31.63068 171.63122 195.91935
31.63466 178.75626 196.59217
31.63865 194.39915 197.08857
31.64264 187.87420 197.45540
31.64663 184.83068 197.72830
31.65061 185.20664 197.92426
31.65460 182.21191 198.03637
31.65859 184.63335 198.03475
31.66257 196.30445 197.87308
31.66656 190.50218 197.50057
31.67055 190.59235 196.87936
31.67454 176.26941 195.99684
31.67852 200.02873 194.87835
31.68251 204.78877 193.57532
31.68650 189.55468 192.15527
31.69048 173.90340 190.68363
31.69447 181.64718 189.21073
31.69846 201.26010 187.76739
31.70245 188.83289 186.36512
31.70643 162.31510 185.00711
31.71042 203.21834 183.69202
31.71441 202.45103 182.42303
31.71839 186.38791 181.20810
31.72238 197.60821 180.05623
31.72637 185.35288 178.97181
31.73036 163.35832 177.95026
31.73434 162.96527 176.97708
31.73833 161.17468 176.03032
31.74232 174.24669 175.08550
31.74631 179.33803 174.12069
31.75029 165.01606 173.12054
31.75428 165.76932 172.07809
31.75827 174.74749 170.99462
31.76225 172.79951 169.87821
31.76624 180.97307 168.74191
31.77023 162.16861 167.60202
31.77422 159.87933 166.47663
31.77820 175.50972 165.38442
31.78219 169.30505 164.34342
31.78618 152.71589 163.37007
31.79016 155.59894 162.47842
31.79415 160.97969 161.67968
31.79814 160.52286 160.98210
31.80213 157.68167 160.39104
31.80611 174.88741 159.90923
31.81010 178.06451 159.53713
31.81409 172.53889 159.27316
31.81807 158.45035 159.11391
31.82206 158.91575 159.05422
31.82605 158.17420 159.08703
31.83004 162.04869 159.20308
31.83402 163.08166 159.39064
31.83801 153.78187 159.63514
31.84200 157.89924 159.91905
31.84598 152.22397 160.22415
31.84997 154.72924 160.52955
31.85396 153.22476 160.82185
31.85795 150.08841 161.08759
31.86193 156.83537 161.32184
31.86592 167.09846 161.52710
31.86991 176.18266 161.71223
31.87389 173.58040 161.88999
31.87788 154.70785 162.07395
31.88187 154.34424 162.27558
31.88586 158.80406 162.50192
31.88984 168.29966 162.75406
31.89383 160.96411 163.02630
31.89782 161.00791 163.30609
31.90181 176.13328 163.57473
31.90579 192.21176 163.80905
31.90978 158.42165 163.98404
31.91377 149.93098 164.07639
31.91775 156.19475 164.06817
31.92174 159.80203 163.94975
31.92573 159.58565 163.72149
31.92972 163.82491 163.39285
31.93370 164.37985 162.98032
31.93769 158.81926 162.50496
31.94168 159.92568 161.98740
31.94566 173.55441 161.44924
31.94965 177.82091 160.90630
31.95364 169.98191 160.37115
31.95763 166.39918 159.85213
31.96161 167.83938 159.35376
31.96560 163.41178 158.87609
31.96959 165.63394 158.41560
31.97357 167.92969 157.96614
31.97756 179.14368 157.51994
31.98155 164.94086 157.06974
31.98554 149.22329 156.61043
31.98952 157.20044 156.14014
31.99351 143.91044 155.66030
31.99750 155.76304 155.17468
32.00148 164.60674 154.68793
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PGP-30
_audit_block_doi                 10.5517/ccdc.csd.cc23psxj
_database_code_depnum_ccdc_archive 'CCDC 1957368'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.202000005 2020
2 10.1021/acsami.0c18928 2021
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire
United Kingdom
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_chemical_name_mineral           PGP-30
_chemical_formula_moiety         'C24 H14 N4'
_chemical_formula_sum            'C24 H14 N4'
_chemical_formula_weight         358.39
_symmetry_space_group_name_Hall  '	-P 1'
_symmetry_space_group_name_H-M   P-1
_symmetry_cell_setting           triclinic
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  ?
_exptl_crystal_description       powder
_cell_formula_units_Z            1
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    1.46748
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  'ESRF BM25A Powder Diffractometer'
_diffrn_radiation_wavelength     0.77449
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        4.00581342
_pd_proc_ls_prof_wR_factor       5.24151586
_pd_proc_ls_prof_wR_expected     3.2706392
_refine_ls_goodness_of_fit_all   1.60259678
_refine_ls_R_factor_all          0.487722117
_refine_ls_shift/su_max          0.001
#_cell_measurement_reflns_used		31
#_cell_measurement_theta_min		3.3568
#_cell_measurement_theta_max	  12.9179


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
_cell_length_a                   4.5855(4)
_cell_length_b                   8.8751(6)
_cell_length_c                   10.4367(8)
_cell_angle_alpha                99.074(4)
_cell_angle_beta                 93.830(7)
_cell_angle_gamma                103.446(7)
_cell_volume                     405.55(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 2 0.658(6) 0.067(4) 0.128(3) 1 1.01(11)
C2 C 2 0.670(6) -0.087(4) 0.063(4) 1 1.01(11)
C3 C 2 0.526(8) -0.142(3) -0.064(3) 1 1.01(11)
C4 C 2 0.820(7) 0.131(3) 0.254(3) 1 1.01(11)
C5 C 2 0.982(5) 0.047(3) 0.3166(18) 1 1.01(11)
C6 C 2 1.009(6) -0.101(3) 0.252(3) 1 1.01(11)
C7 C 2 0.872(7) -0.162(3) 0.123(3) 1 1.01(11)
C8 C 2 1.153(6) -0.218(3) 0.287(3) 1 1.01(11)
C9 C 2 1.090(7) -0.346(4) 0.178(3) 1 1.01(11)
N10 N 2 0.918(4) -0.312(2) 0.0822(18) 1 1.01(11)
C11 C 2 1.343(5) -0.224(2) 0.393(2) 1 1.01(11)
C12 C 2 1.446(5) -0.361(3) 0.388(2) 1 1.01(11)
C13 C 2 1.332(5) -0.489(2) 0.285(2) 1 1.01(11)
N14 N 2 1.175(5) -0.4813(16) 0.1738(15) 1 1.01(11)
H3 H 2 0.55567 -0.23573 -0.10843 1 1.22(14)
H4 H 2 0.81361 0.23136 0.29439 1 1.22(14)
H5 H 2 1.07397 0.08719 0.40136 1 1.22(14)
H11 H 2 0.85088 -0.37038 0.00785 1 1.22(14)
H12 H 2 1.39957 -0.1416 0.46388 1 1.22(14)
H13 H 2 1.58808 -0.36775 0.45293 1 1.22(14)
H10 H 2 1.36912 -0.58555 0.2944 1 1.22(14)


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N10 C7 1.40(3) . . no
N10 C9 1.35(4) . . no
N14 C9 1.34(4) . . no
N14 C13 1.34(3) . . no
C1 C2 1.44(5) . . no
C1 C4 1.43(4) . . no
C1 C3 1.39(5) . 2_655 no
C2 C3 1.40(5) . . no
C2 C7 1.43(5) . . no
C4 C5 1.37(4) . . no
C5 C6 1.42(4) . . no
C6 C7 1.41(4) . . no
C6 C8 1.43(4) . . no
C8 C9 1.44(4) . . no
C8 C11 1.38(4) . . no
N10 H11 0.8600 . . no
C11 C12 1.40(3) . . no
C12 C13 1.41(3) . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C11 H12 0.9300 . . no
C12 H13 0.9300 . . no
C13 H10 0.9300 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N10 C9 109(2) . . . no
C9 N14 C13 113.2(19) . . . no
C2 C1 C4 120(3) . . . no
C2 C1 C3 116(3) . . 2_655 no
C3 C1 C4 124(3) 2_655 . . no
C1 C2 C3 119(3) . . . no
C1 C2 C7 117(3) . . . no
C3 C2 C7 123(3) . . . no
C1 C3 C2 125(3) 2_655 . . no
C1 C4 C5 121(3) . . . no
C4 C5 C6 120(2) . . . no
C5 C6 C7 120(2) . . . no
C5 C6 C8 135(3) . . . no
C7 C6 C8 105(2) . . . no
N10 C7 C2 128(3) . . . no
N10 C7 C6 110(2) . . . no
C2 C7 C6 121(3) . . . no
C6 C8 C9 107(3) . . . no
C6 C8 C11 134(3) . . . no
C9 C8 C11 119(2) . . . no
N10 C9 N14 125(3) . . . no
N10 C9 C8 109(3) . . . no
N14 C9 C8 126(3) . . . no
C7 N10 H11 125.00 . . . no
C9 N10 H11 126.00 . . . no
C8 C11 C12 116(2) . . . no
C11 C12 C13 120(2) . . . no
N14 C13 C12 124.7(18) . . . no
C2 C3 H3 117.00 . . . no
C1 C3 H3 118.00 2_655 . . no
C1 C4 H4 119.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C8 C11 H12 122.00 . . . no
C12 C11 H12 122.00 . . . no
C11 C12 H13 120.00 . . . no
C13 C12 H13 120.00 . . . no
N14 C13 H10 118.00 . . . no
C12 C13 H10 118.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N10 C9 C8 2(3) . . . . no
C9 N10 C7 C6 -3(3) . . . . no
C7 N10 C9 N14 179(3) . . . . no
C9 N10 C7 C2 -170(3) . . . . no
C13 N14 C9 C8 0(4) . . . . no
C9 N14 C13 C12 -11(3) . . . . no
C13 N14 C9 N10 -177(3) . . . . no
C4 C1 C2 C3 -176(3) . . . . no
C2 C1 C3 C2 -8(5) . . 2_655 2_655 no
C3 C1 C2 C7 176(3) 2_655 . . . no
C4 C1 C3 C2 175(3) . . 2_655 2_655 no
C4 C1 C2 C7 -7(5) . . . . no
C3 C1 C2 C3 7(4) 2_655 . . . no
C2 C1 C4 C5 -2(5) . . . . no
C3 C1 C4 C5 175(3) 2_655 . . . no
C7 C2 C3 C1 -176(3) . . . 2_655 no
C3 C2 C7 N10 -14(5) . . . . no
C1 C2 C3 C1 -8(5) . . . 2_655 no
C1 C2 C7 N10 178(3) . . . . no
C3 C2 C7 C6 -180(3) . . . . no
C1 C2 C7 C6 12(5) . . . . no
C1 C4 C5 C6 5(4) . . . . no
C4 C5 C6 C7 1(4) . . . . no
C4 C5 C6 C8 -179(3) . . . . no
C5 C6 C7 N10 -177(2) . . . . no
C5 C6 C8 C11 -7(6) . . . . no
C7 C6 C8 C9 -1(3) . . . . no
C8 C6 C7 N10 2(3) . . . . no
C8 C6 C7 C2 171(3) . . . . no
C5 C6 C8 C9 178(3) . . . . no
C5 C6 C7 C2 -9(4) . . . . no
C7 C6 C8 C11 173(3) . . . . no
C6 C8 C11 C12 -178(3) . . . . no
C11 C8 C9 N14 7(5) . . . . no
C6 C8 C9 N10 0(3) . . . . no
C6 C8 C9 N14 -177(3) . . . . no
C11 C8 C9 N10 -176(2) . . . . no
C9 C8 C11 C12 -4(4) . . . . no
C8 C11 C12 C13 -6(3) . . . . no
C11 C12 C13 N14 15(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N10 H11 N14 0.8600 2.1100 2.94(2) 162.00 2_745 no

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
2.00000 1710.29907 1744.32109
2.00500 1701.34229 1740.77835
2.01000 1695.93030 1737.25146
2.01500 1726.86694 1733.74031
2.02000 1673.77185 1730.24481
2.02500 1678.46411 1726.76485
2.03000 1697.28308 1723.30034
2.03500 1671.29187 1719.85118
2.04000 1656.42175 1716.41728
2.04500 1646.49976 1712.99855
2.05000 1704.67859 1709.59505
2.05500 1715.19714 1706.20700
2.06000 1663.61194 1702.83371
2.06500 1647.05322 1699.47469
2.07000 1653.97131 1696.13038
2.07500 1644.55542 1692.80068
2.08000 1672.29333 1689.48551
2.08500 1706.05115 1686.18477
2.09000 1695.26465 1682.89838
2.09500 1635.90369 1679.62625
2.10000 1654.84607 1676.36830
2.10500 1674.82617 1673.12445
2.11000 1659.09155 1669.89460
2.11500 1639.83960 1666.67867
2.12000 1646.48120 1663.47659
2.12500 1676.85986 1660.28827
2.13000 1648.18933 1657.11363
2.13500 1585.72485 1653.95354
2.14000 1560.34277 1650.80986
2.14500 1604.93481 1647.68318
2.15000 1578.61670 1644.57431
2.15500 1565.25049 1641.48444
2.16000 1583.09888 1638.41556
2.16500 1588.16602 1635.37134
2.17000 1616.03540 1632.36053
2.17500 1613.00317 1629.41345
2.18000 1614.60742 1626.53630
2.18500 1617.70020 1623.54231
2.19000 1686.31677 1620.52837
2.19500 1623.91223 1617.52600
2.20000 1569.50208 1614.53624
2.20500 1571.82581 1611.55903
2.21000 1589.74463 1608.59429
2.21500 1614.99390 1605.64196
2.22000 1609.38538 1602.70195
2.22500 1607.82227 1599.77422
2.23000 1589.21594 1596.85867
2.23500 1586.65698 1593.95526
2.24000 1598.69019 1591.06390
2.24500 1543.51184 1588.18454
2.25000 1551.12634 1585.31710
2.25500 1605.60461 1582.46152
2.26000 1583.48169 1579.61774
2.26500 1546.87769 1576.78568
2.27000 1566.37878 1573.96529
2.27500 1584.46130 1571.15650
2.28000 1612.81580 1568.35925
2.28500 1589.69543 1565.57347
2.29000 1537.78491 1562.79910
2.29500 1535.58923 1560.03609
2.30000 1526.57434 1557.28436
2.30500 1546.26208 1554.54386
2.31000 1596.57690 1551.81453
2.31500 1603.41138 1549.09630
2.32000 1565.85913 1546.38913
2.32500 1494.65662 1543.69294
2.33000 1505.29565 1541.00768
2.33500 1531.14270 1538.33329
2.34000 1549.57654 1535.66972
2.34500 1563.04553 1533.01691
2.35000 1520.50342 1530.37480
2.35500 1490.71753 1527.74333
2.36000 1467.99597 1525.12245
2.36500 1499.92920 1522.51210
2.37000 1507.56824 1519.91223
2.37500 1469.74512 1517.32279
2.38000 1518.36450 1514.74371
2.38500 1525.05481 1512.17495
2.39000 1530.51318 1509.61645
2.39500 1560.58801 1507.06817
2.40000 1508.12891 1504.53003
2.40500 1527.19580 1502.00201
2.41000 1490.35803 1499.48403
2.41500 1497.44275 1496.97606
2.42000 1479.42920 1494.47804
2.42500 1449.94507 1491.98991
2.43000 1503.94653 1489.51164
2.43500 1556.19800 1487.04317
2.44000 1504.00537 1484.58445
2.44500 1464.27197 1482.13543
2.45000 1506.84485 1479.69607
2.45500 1526.48169 1477.26631
2.46000 1503.85876 1474.84610
2.46500 1465.66895 1472.43541
2.47000 1505.97363 1470.03418
2.47500 1489.39014 1467.64245
2.48000 1483.61560 1465.26031
2.48500 1528.51135 1462.88765
2.49000 1481.12012 1460.52381
2.49500 1523.12805 1458.16919
2.50000 1485.90637 1455.82377
2.50500 1469.32227 1453.48748
2.51000 1492.05835 1451.16030
2.51500 1481.24011 1448.84217
2.52000 1445.47778 1446.53304
2.52500 1434.48560 1444.23289
2.53000 1463.58191 1441.94166
2.53500 1478.18311 1439.65931
2.54000 1430.66113 1437.38579
2.54500 1391.07031 1435.12108
2.55000 1382.32446 1432.86511
2.55500 1382.87341 1430.61787
2.56000 1419.00867 1428.37929
2.56500 1421.70569 1426.14935
2.57000 1386.52881 1423.92799
2.57500 1389.26416 1421.71519
2.58000 1420.54285 1419.51090
2.58500 1417.50647 1417.31507
2.59000 1439.68713 1415.12768
2.59500 1454.75354 1412.94869
2.60000 1455.74890 1410.77804
2.60500 1417.97559 1408.61572
2.61000 1433.98279 1406.46167
2.61500 1471.17847 1404.31586
2.62000 1457.94604 1402.17825
2.62500 1423.46655 1400.04881
2.63000 1367.58350 1397.92749
2.63500 1365.21912 1395.81427
2.64000 1405.68274 1393.70910
2.64500 1419.57080 1391.61195
2.65000 1367.75415 1389.52279
2.65500 1392.86780 1387.44157
2.66000 1435.33398 1385.36827
2.66500 1407.32605 1383.30284
2.67000 1401.02502 1381.24525
2.67500 1398.88855 1379.19548
2.68000 1394.81873 1377.15347
2.68500 1401.32092 1375.11921
2.69000 1415.64771 1373.09266
2.69500 1391.91125 1371.07379
2.70000 1397.06299 1369.06267
2.70500 1397.64148 1367.05924
2.71000 1411.16357 1365.06334
2.71500 1409.80322 1363.07487
2.72000 1390.97644 1361.09387
2.72500 1410.26563 1359.12034
2.73000 1439.07349 1357.15426
2.73500 1404.82983 1355.19559
2.74000 1394.02478 1353.24432
2.74500 1394.06104 1351.30039
2.75000 1338.69604 1349.36379
2.75500 1339.36694 1347.43448
2.76000 1387.60925 1345.51244
2.76500 1349.71277 1343.59763
2.77000 1355.66663 1341.69005
2.77500 1394.01489 1339.78967
2.78000 1358.01208 1337.89664
2.78500 1326.31567 1336.01117
2.79000 1398.22461 1334.13356
2.79500 1451.75476 1332.26502
2.80000 1384.67139 1330.40587
2.80500 1354.47278 1328.54823
2.81000 1372.75452 1326.69724
2.81500 1358.17346 1324.85321
2.82000 1333.01379 1323.01611
2.82500 1322.01465 1321.18590
2.83000 1337.09961 1319.36256
2.83500 1363.41455 1317.54606
2.84000 1362.55847 1315.73639
2.84500 1366.98694 1313.93351
2.85000 1339.49988 1312.13739
2.85500 1316.80444 1310.34802
2.86000 1292.78845 1308.56537
2.86500 1308.70557 1306.78940
2.87000 1311.96216 1305.02011
2.87500 1311.13440 1303.25746
2.88000 1327.22217 1301.50143
2.88500 1294.40320 1299.75200
2.89000 1309.68372 1298.00914
2.89500 1349.20593 1296.27283
2.90000 1314.76550 1294.54305
2.90500 1270.87463 1292.81977
2.91000 1294.96753 1291.10297
2.91500 1306.51868 1289.39263
2.92000 1284.40869 1287.68874
2.92500 1308.41113 1285.99125
2.93000 1287.83435 1284.30016
2.93500 1307.10144 1282.61545
2.94000 1304.86707 1280.93709
2.94500 1335.77222 1279.26506
2.95000 1319.15503 1277.59935
2.95500 1302.96484 1275.93998
2.96000 1280.81262 1274.28691
2.96500 1240.25598 1272.64018
2.97000 1262.72363 1270.99960
2.97500 1285.20276 1269.36515
2.98000 1275.07593 1267.73689
2.98500 1252.44958 1266.11480
2.99000 1257.38660 1264.49887
2.99500 1223.78699 1262.88909
3.00000 1262.70508 1261.28550
3.00500 1301.99548 1259.68816
3.01000 1321.92444 1258.09673
3.01500 1290.33899 1256.51133
3.02000 1296.36914 1254.93199
3.02500 1257.56738 1253.35868
3.03000 1250.95618 1251.79140
3.03500 1269.42542 1250.23014
3.04000 1275.07776 1248.67492
3.04500 1284.79114 1247.12591
3.05000 1274.28809 1245.58318
3.05500 1248.61316 1244.04594
3.06000 1216.25830 1242.51448
3.06500 1193.33948 1240.98904
3.07000 1214.49597 1239.47024
3.07500 1234.30396 1237.95937
3.08000 1245.16968 1236.45720
3.08500 1238.51965 1234.95586
3.09000 1277.28528 1233.45972
3.09500 1285.25549 1231.96943
3.10000 1273.47217 1230.48496
3.10500 1226.51648 1229.00632
3.11000 1226.58203 1227.53350
3.11500 1231.52185 1226.06650
3.12000 1204.02563 1224.60529
3.12500 1199.05493 1223.14983
3.13000 1208.38477 1221.70013
3.13500 1188.79041 1220.25619
3.14000 1234.24194 1218.81801
3.14500 1233.62085 1217.38557
3.15000 1230.38831 1215.95886
3.15500 1227.15063 1214.53788
3.16000 1248.26892 1213.12263
3.16500 1234.68408 1211.71309
3.17000 1215.69568 1210.30926
3.17500 1219.13965 1208.91114
3.18000 1236.75635 1207.51871
3.18500 1265.00354 1206.13196
3.19000 1227.84119 1204.75091
3.19500 1214.74207 1203.37554
3.20000 1198.20886 1202.00585
3.20500 1195.22388 1200.64192
3.21000 1225.86597 1199.28376
3.21500 1222.59290 1197.93109
3.22000 1204.84595 1196.58409
3.22500 1160.72583 1195.24276
3.23000 1159.51477 1193.90710
3.23500 1194.73755 1192.57710
3.24000 1184.17310 1191.25278
3.24500 1153.00854 1189.93415
3.25000 1141.55005 1188.62182
3.25500 1213.96582 1187.31800
3.26000 1217.77686 1186.02381
3.26500 1205.16064 1184.74045
3.27000 1161.21667 1183.46989
3.27500 1143.07178 1182.21585
3.28000 1197.00073 1180.98776
3.28500 1217.87244 1179.81411
3.29000 1144.15906 1178.68682
3.29500 1155.72864 1177.42633
3.30000 1198.55298 1176.17157
3.30500 1183.29895 1174.92254
3.31000 1192.88306 1173.67926
3.31500 1173.60181 1172.44175
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35.80500 463.07416 420.40703
35.81000 453.37497 419.65116
35.81500 491.06873 419.06144
35.82000 438.69833 418.55100
35.82500 438.90665 418.07767
35.83000 427.82581 417.62317
35.83500 413.80438 417.18229
35.84000 429.35736 416.74862
35.84500 456.12405 416.32615
35.85000 458.72760 415.91388
35.85500 415.21576 415.51144
35.86000 465.26187 415.12056
35.86500 518.57861 414.74081
35.87000 475.84650 414.37239
35.87500 440.40100 414.01542
35.88000 422.81702 413.66994
35.88500 444.54794 413.33594
35.89000 447.39407 413.01334
35.89500 433.30951 412.70201
35.90000 441.95569 412.40173
35.90500 439.85660 412.11191
35.91000 391.55408 411.83127
35.91500 384.86322 411.56148
35.92000 368.86932 411.29741
35.92500 390.23773 411.04850
35.93000 402.48285 410.80875
35.93500 378.58423 410.57769
35.94000 407.11423 410.35481
35.94500 468.72720 410.13959
35.95000 448.37247 409.93143
35.95500 429.70187 409.72974
35.96000 408.66403 409.53387
35.96500 435.54907 409.34316
35.97000 412.25525 409.15693
35.97500 415.72528 408.97451
35.98000 392.32584 408.79520
35.98500 412.15454 408.61835
35.99000 475.21997 408.44331
35.99500 442.33310 408.26951
36.00000 456.48474 408.09640
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PGP-33
_database_code_depnum_ccdc_archive 'CCDC 2069805'
loop_
_audit_author_name
_audit_author_address
'Ivan da Silva'
;ISIS Neutron and Muon Source
United Kingdom
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_chemical_name_mineral           PGP-33
_chemical_formula_moiety         'C26 H14 N4'
_chemical_formula_sum            'C26 H14 N4'
_chemical_formula_weight         382.42
_symmetry_space_group_name_Hall  '	-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_cell_setting           monoclinic
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_char_colour                  ?
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_crystal_density_diffrn    1.51805
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  'ESRF BM25A Powder Diffractometer'
_diffrn_radiation_wavelength     0.77449
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        4.03157382
_pd_proc_ls_prof_wR_factor       5.34870317
_pd_proc_ls_prof_wR_expected     3.21309667
_refine_ls_goodness_of_fit_all   1.66465678
_refine_ls_R_factor_all          2.15747973
_refine_ls_shift/su_max          0.001
_cell_measurement_reflns_used    29
_cell_measurement_theta_min      2.0328
_cell_measurement_theta_max      10.8789

_cell_length_a                   23.9137(16)
_cell_length_b                   3.84586(15)
_cell_length_c                   19.9844(19)
_cell_angle_alpha                90
_cell_angle_beta                 114.399(4)
_cell_angle_gamma                90
_cell_volume                     1673.8(2)

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C2 C 8 0.2659(11) 0.281(8) 0.9755(14) 1 3.04(14)
C3 C 8 0.3267(10) 0.185(5) 0.9992(10) 1 3.04(14)
C4 C 8 0.3614(9) 0.015(6) 1.0763(9) 1 3.04(14)
C9 C 8 0.1717(8) 0.546(5) 0.8743(12) 1 3.04(14)
C10 C 8 0.2356(8) 0.440(8) 0.9024(12) 1 3.04(14)
C11 C 8 0.2685(9) 0.488(6) 0.8632(10) 1 3.04(14)
C12 C 8 0.3307(10) 0.384(8) 0.8923(13) 1 3.04(14)
C13 C 8 0.3576(10) 0.237(8) 0.9601(14) 1 3.04(14)
C17 C 8 0.3755(12) 0.433(7) 0.8610(12) 1 3.04(14)
C18 C 8 0.4315(10) 0.309(6) 0.9124(10) 1 3.04(14)
N19 N 8 0.4179(7) 0.184(6) 0.9769(8) 1 3.04(14)
C23 C 8 0.3767(9) 0.563(6) 0.7905(11) 1 3.04(14)
C24 C 8 0.4385(10) 0.543(6) 0.7829(10) 1 3.04(14)
C25 C 8 0.4839(10) 0.416(5) 0.8389(11) 1 3.04(14)
N26 N 8 0.4843(7) 0.288(4) 0.9085(8) 1 3.04(14)
H4 H 8 0.40095 -0.04427 1.09274 1 3.65(16)
H9 H 8 0.15364 0.64014 0.83068 1 3.65(16)
H11 H 8 0.25085 0.58722 0.81733 1 3.65(16)
H19 H 8 0.44625 0.09891 1.01651 1 3.65(16)
H23 H 8 0.34177 0.64885 0.75398 1 3.65(16)
H24 H 8 0.43926 0.6242 0.74097 1 3.65(16)
H25 H 8 0.52233 0.41009 0.83364 1 3.65(16)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N19 C13 1.35(3) . . yes
N19 C18 1.53(3) . . yes
N26 C18 1.30(3) . . yes
N26 C25 1.47(3) . . yes
C2 C3 1.38(4) . . no
C2 C10 1.47(4) . . no
C2 C2 1.49(4) . 7_557 no
C3 C4 1.56(3) . . no
C3 C13 1.29(4) . . no
C4 C9 1.52(3) . 7_557 no
C9 C10 1.45(3) . . no
C10 C11 1.33(3) . . no
C11 C12 1.41(3) . . no
C12 C13 1.36(4) . . no
C12 C17 1.46(4) . . no
C17 C18 1.39(3) . . no
C17 C23 1.51(3) . . no
N19 H19 0.8700 . . no
C23 C24 1.55(3) . . no
C24 C25 1.29(3) . . no
C4 H4 0.8900 . . no
C9 H9 0.8800 . . no
C11 H11 0.9200 . . no
C23 H23 0.9100 . . no
C24 H24 0.9000 . . no
C25 H25 0.9700 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N19 C18 108.6(18) . . . yes
C18 N26 C25 114.1(17) . . . yes
C3 C2 C10 118(2) . . . no
C2 C2 C3 119(2) 7_557 . . no
C2 C2 C10 123(2) 7_557 . . no
C2 C3 C4 120(2) . . . no
C2 C3 C13 122(2) . . . no
C4 C3 C13 117(2) . . . no
C3 C4 C9 120.0(19) . . 7_557 no
C4 C9 C10 117.0(18) 7_557 . . no
C2 C10 C9 121(2) . . . no
C2 C10 C11 118(2) . . . no
C9 C10 C11 121(2) . . . no
C10 C11 C12 120(2) . . . no
C11 C12 C13 121(2) . . . no
C11 C12 C17 128(2) . . . no
C13 C12 C17 111(2) . . . no
N19 C13 C3 130(2) . . . yes
N19 C13 C12 109(2) . . . yes
C3 C13 C12 121(2) . . . no
C12 C17 C18 107(2) . . . no
C12 C17 C23 138(2) . . . no
C18 C17 C23 115(2) . . . no
N19 C18 N26 125.5(18) . . . yes
N19 C18 C17 105(2) . . . yes
N26 C18 C17 130(2) . . . yes
C13 N19 H19 129.00 . . . no
C18 N19 H19 122.00 . . . no
C17 C23 C24 117.6(19) . . . no
C23 C24 C25 115(2) . . . no
N26 C25 C24 128(2) . . . yes
C3 C4 H4 121.00 . . . no
C9 C4 H4 119.00 7_557 . . no
C10 C9 H9 121.00 . . . no
C4 C9 H9 122.00 7_557 . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C17 C23 H23 120.00 . . . no
C24 C23 H23 122.00 . . . no
C23 C24 H24 117.00 . . . no
C25 C24 H24 127.00 . . . no
N26 C25 H25 117.00 . . . no
C24 C25 H25 114.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N19 C13 C12 0(3) . . . . no
C13 N19 C18 C17 0(3) . . . . no
C18 N19 C13 C3 -177(3) . . . . no
C13 N19 C18 N26 -178(2) . . . . no
C25 N26 C18 C17 0(3) . . . . no
C25 N26 C18 N19 177.8(19) . . . . no
C18 N26 C25 C24 0(3) . . . . no
C10 C2 C3 C4 180(2) . . . . no
C3 C2 C2 C3 180(2) . . 7_557 7_557 no
C3 C2 C2 C10 0(4) . . 7_557 7_557 no
C2 C2 C10 C11 179(3) 7_557 . . . no
C3 C2 C10 C9 180(2) . . . . no
C3 C2 C10 C11 -1(4) . . . . no
C2 C2 C10 C9 0(4) 7_557 . . . no
C10 C2 C2 C10 -180(3) . . 7_557 7_557 no
C2 C2 C3 C4 0(4) 7_557 . . . no
C10 C2 C3 C13 2(4) . . . . no
C10 C2 C2 C3 0(4) . . 7_557 7_557 no
C2 C2 C3 C13 -179(3) 7_557 . . . no
C2 C3 C13 C12 -1(4) . . . . no
C2 C3 C13 N19 175(3) . . . . no
C2 C3 C4 C9 0(3) . . . 7_557 no
C13 C3 C4 C9 179(2) . . . 7_557 no
C4 C3 C13 C12 -180(2) . . . . no
C4 C3 C13 N19 -4(4) . . . . no
C3 C4 C9 C10 0(3) . . 7_557 7_557 no
C4 C9 C10 C11 -179(2) 7_557 . . . no
C4 C9 C10 C2 0(4) 7_557 . . . no
C9 C10 C11 C12 180(2) . . . . no
C2 C10 C11 C12 0(4) . . . . no
C10 C11 C12 C13 0(4) . . . . no
C10 C11 C12 C17 -176(3) . . . . no
C11 C12 C13 N19 -176(2) . . . . no
C11 C12 C17 C23 -7(5) . . . . no
C13 C12 C17 C18 0(3) . . . . no
C17 C12 C13 N19 0(3) . . . . no
C17 C12 C13 C3 177(3) . . . . no
C11 C12 C17 C18 176(3) . . . . no
C11 C12 C13 C3 1(4) . . . . no
C13 C12 C17 C23 177(3) . . . . no
C12 C17 C23 C24 -177(3) . . . . no
C23 C17 C18 N26 0(4) . . . . no
C12 C17 C18 N19 0(3) . . . . no
C12 C17 C18 N26 178(2) . . . . no
C23 C17 C18 N19 -178(2) . . . . no
C18 C17 C23 C24 0(3) . . . . no
C17 C23 C24 C25 0(3) . . . . no
C23 C24 C25 N26 0(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N19 H19 N26 0.8700 2.2700 3.10(2) 159.00 3_657 yes

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
3.00000 1287.15088 1299.63788
3.00500 1292.69775 1298.10663
3.01000 1291.20630 1296.58579
3.01500 1289.92090 1295.07751
3.02000 1289.18604 1293.58580
3.02500 1299.06653 1292.12013
3.03000 1280.12354 1290.71371
3.03500 1276.65002 1289.36962
3.04000 1284.04712 1287.87738
3.04500 1278.92896 1286.36791
3.05000 1265.59656 1284.86276
3.05500 1267.47266 1283.36189
3.06000 1277.61707 1281.86531
3.06500 1266.02368 1280.37299
3.07000 1278.08435 1278.88492
3.07500 1286.09473 1277.40110
3.08000 1286.95264 1275.92151
3.08500 1268.90051 1274.44613
3.09000 1260.99939 1272.97496
3.09500 1253.62817 1271.50798
3.10000 1243.66125 1270.04518
3.10500 1264.68848 1268.58655
3.11000 1261.47998 1267.13208
3.11500 1248.56775 1265.68175
3.12000 1245.22131 1264.23556
3.12500 1248.16882 1262.79350
3.13000 1243.18225 1261.35556
3.13500 1245.54407 1259.92171
3.14000 1247.81726 1258.49197
3.14500 1248.42236 1257.06630
3.15000 1235.31812 1255.64472
3.15500 1231.43274 1254.22720
3.16000 1229.20215 1252.81373
3.16500 1233.33496 1251.40431
3.17000 1238.60876 1249.99893
3.17500 1247.19946 1248.59758
3.18000 1246.31555 1247.20027
3.18500 1224.76746 1245.80709
3.19000 1231.60852 1244.41807
3.19500 1227.00842 1243.03322
3.20000 1216.48901 1241.65253
3.20500 1222.35986 1240.27602
3.21000 1228.62415 1238.90369
3.21500 1226.27881 1237.53555
3.22000 1208.60596 1236.17161
3.22500 1190.64758 1234.81188
3.23000 1211.42786 1233.45638
3.23500 1211.42407 1232.10512
3.24000 1200.45178 1230.75813
3.24500 1212.33801 1229.41542
3.25000 1213.81543 1228.07704
3.25500 1208.99487 1226.74301
3.26000 1202.52478 1225.41338
3.26500 1203.46887 1224.08819
3.27000 1191.93066 1222.76751
3.27500 1196.65918 1221.45142
3.28000 1199.72156 1220.14000
3.28500 1188.76782 1218.83338
3.29000 1194.35986 1217.53171
3.29500 1199.39771 1216.23520
3.30000 1206.80957 1214.94415
3.30500 1204.13672 1213.65898
3.31000 1183.02820 1212.38040
3.31500 1182.59180 1211.10965
3.32000 1186.85059 1209.84969
3.32500 1177.69507 1208.61070
3.33000 1188.61169 1207.39139
3.33500 1196.32324 1206.12808
3.34000 1191.12756 1204.86026
3.34500 1168.94397 1203.59639
3.35000 1172.59241 1202.33647
3.35500 1176.70117 1201.08051
3.36000 1186.60840 1199.82851
3.36500 1192.73071 1198.58047
3.37000 1161.35925 1197.33639
3.37500 1174.21863 1196.09629
3.38000 1182.64514 1194.86015
3.38500 1166.10022 1193.62800
3.39000 1172.23035 1192.39983
3.39500 1161.07751 1191.17564
3.40000 1150.88635 1189.95546
3.40500 1154.18652 1188.73927
3.41000 1153.79346 1187.52710
3.41500 1159.40540 1186.31894
3.42000 1160.00586 1185.11480
3.42500 1152.15393 1183.91470
3.43000 1153.05652 1182.71865
3.43500 1157.43433 1181.52664
3.44000 1160.57886 1180.33870
3.44500 1151.51392 1179.15484
3.45000 1145.45190 1177.97506
3.45500 1141.07434 1176.79938
3.46000 1137.28931 1175.62781
3.46500 1129.97131 1174.46036
3.47000 1146.32092 1173.29706
3.47500 1142.79431 1172.13790
3.48000 1138.99695 1170.98292
3.48500 1137.65601 1169.83212
3.49000 1123.79553 1168.68553
3.49500 1134.48462 1167.54316
3.50000 1141.76379 1166.40502
3.50500 1133.91016 1165.27115
3.51000 1130.42432 1164.14156
3.51500 1137.12231 1163.01627
3.52000 1136.32751 1161.89530
3.52500 1128.93250 1160.77868
3.53000 1117.91736 1159.66643
3.53500 1117.18103 1158.55858
3.54000 1122.28809 1157.45516
3.54500 1127.19226 1156.35619
3.55000 1128.83191 1155.26170
3.55500 1126.28088 1154.17172
3.56000 1134.26770 1153.08628
3.56500 1140.07971 1152.00543
3.57000 1124.99670 1150.92918
3.57500 1135.82434 1149.85759
3.58000 1132.27917 1148.79068
3.58500 1118.41675 1147.72849
3.59000 1143.39661 1146.67107
3.59500 1154.05542 1145.61846
3.60000 1153.05029 1144.57071
3.60500 1138.36536 1143.52785
3.61000 1140.52014 1142.48995
3.61500 1134.60181 1141.45705
3.62000 1129.27405 1140.42920
3.62500 1125.79370 1139.40647
3.63000 1114.51746 1138.38891
3.63500 1101.08862 1137.37658
3.64000 1102.56213 1136.36955
3.64500 1116.59949 1135.36788
3.65000 1099.82947 1134.37166
3.65500 1098.01953 1133.38095
3.66000 1097.99097 1132.39583
3.66500 1094.75549 1131.41658
3.67000 1097.21191 1130.44358
3.67500 1100.54675 1129.47707
3.68000 1093.18176 1128.51730
3.68500 1085.94385 1127.56476
3.69000 1091.52527 1126.62096
3.69500 1088.39429 1125.68763
3.70000 1087.39368 1124.76656
3.70500 1087.95081 1123.86263
3.71000 1106.51392 1122.97917
3.71500 1102.51123 1122.09282
3.72000 1101.89551 1121.20318
3.72500 1098.96399 1120.32569
3.73000 1098.18530 1119.46151
3.73500 1100.04736 1118.61222
3.74000 1094.33276 1117.78002
3.74500 1086.41760 1116.96825
3.75000 1085.04517 1116.18267
3.75500 1090.20801 1115.43566
3.76000 1087.28723 1114.76607
3.76500 1081.59399 1114.20230
3.77000 1094.80273 1113.54704
3.77500 1091.65344 1112.73063
3.78000 1087.23315 1111.92423
3.78500 1085.98499 1111.12825
3.79000 1086.83191 1110.34313
3.79500 1090.74963 1109.56937
3.80000 1093.35828 1108.80750
3.80500 1096.00317 1108.05814
3.81000 1096.35498 1107.32194
3.81500 1115.33630 1106.59964
3.82000 1112.79065 1105.89206
3.82500 1100.92322 1105.20014
3.83000 1098.38843 1104.52492
3.83500 1104.94312 1103.86758
3.84000 1114.80457 1103.22948
3.84500 1119.16199 1102.61219
3.85000 1118.10596 1102.01755
3.85500 1108.46924 1101.44784
3.86000 1093.45178 1100.90605
3.86500 1089.41626 1100.39642
3.87000 1116.42053 1099.92558
3.87500 1121.88110 1099.50459
3.88000 1118.96704 1099.15240
3.88500 1107.85376 1098.90128
3.89000 1104.65234 1098.80442
3.89500 1109.59473 1098.94513
3.90000 1119.12769 1099.44637
3.90500 1124.26050 1100.47773
3.91000 1126.92126 1102.25664
3.91500 1130.21802 1105.04066
3.92000 1135.93640 1109.10927
3.92500 1138.83398 1114.73633
3.93000 1135.13025 1122.15773
3.93500 1146.86658 1131.54271
3.94000 1144.00085 1142.97914
3.94500 1144.36804 1156.47927
3.95000 1154.89502 1172.00287
3.95500 1178.60144 1189.48902
3.96000 1185.05176 1208.88799
3.96500 1189.90820 1230.18765
3.97000 1198.34277 1253.43227
3.97500 1213.38977 1278.73442
3.98000 1239.28479 1306.28317
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