# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1557392'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-03-01 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
4.48913 524.89209 528.22326
4.49313 510.34681 527.70465
4.49714 523.56869 527.18492
4.50113 543.14980 526.66942
4.50511 512.38999 526.15508
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