# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_13198z
_database_code_depnum_ccdc_archive 'CCDC 1023958'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   14.517(7)
_cell_length_b                   17.408(9)
_cell_length_c                   18.406(9)
_cell_angle_alpha                74.797(6)
_cell_angle_beta                 76.670(6)
_cell_angle_gamma                79.028(6)
_cell_volume                     4325.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1A C 0.62356(18) 0.25422(15) 0.25311(14)
H1AA H 0.6844 0.2285 0.2714
C2A C 0.52910(17) 0.25015(14) 0.16468(14)
H2AA H 0.5280 0.2112 0.1336
C3A C 0.47172(17) 0.22510(14) 0.24868(13)
H3AA H 0.4441 0.1744 0.2567
C4A C 0.59721(18) 0.34704(15) 0.25586(14)
H4AA H 0.6462 0.3654 0.2753
C5A C 0.48423(18) 0.39275(14) 0.16980(13)
H5AA H 0.4542 0.4455 0.1418
C6A C 0.42780(18) 0.36824(14) 0.25409(13)
H6AA H 0.3719 0.4097 0.2653
N1A N 0.62582(14) 0.25016(12) 0.17505(11)
N2A N 0.54208(14) 0.21458(12) 0.29661(11)
N3A N 0.57892(15) 0.39922(12) 0.18340(11)
N4A N 0.50177(15) 0.36483(12) 0.29871(11)
N5A N 0.48789(15) 0.32983(12) 0.13135(11)
N6A N 0.39795(14) 0.29095(12) 0.26396(11)
N7A N 0.47770(15) 0.34923(13) 0.05483(12)
N8A N 0.30931(15) 0.27437(13) 0.30813(12)
N9A N 0.70338(15) 0.20680(12) 0.13616(12)
N10A N 0.55209(16) 0.14421(13) 0.35307(12)
N11A N 0.65443(16) 0.40617(12) 0.12205(12)
N12A N 0.48589(16) 0.33209(13) 0.37564(12)
O1A O 0.49918(15) 0.29396(12) 0.02260(10)
O2A O 0.44572(14) 0.41787(11) 0.02861(10)
O3A O 0.29132(13) 0.20608(11) 0.31751(11)
O4A O 0.25529(13) 0.32957(11) 0.33052(10)
O5A O 0.69118(13) 0.18954(11) 0.07964(10)
O6A O 0.77815(12) 0.19555(11) 0.15922(10)
O7A O 0.62421(13) 0.13028(11) 0.37977(10)
O8A O 0.48430(13) 0.10657(11) 0.37364(10)
O9A O 0.63472(13) 0.43220(11) 0.05888(10)
O10A O 0.73448(13) 0.38630(12) 0.13766(11)
O11A O 0.55698(13) 0.30504(11) 0.40443(10)
O12A O 0.40254(13) 0.33375(12) 0.40936(10)
C1B C -0.08082(18) 0.35511(15) 0.21559(14)
H1BA H -0.1427 0.3765 0.1977
C2B C 0.00690(17) 0.36676(14) 0.30577(13)
H2BA H 0.0021 0.4063 0.3377
C3B C 0.06604(17) 0.39458(14) 0.22289(14)
H3BA H 0.0912 0.4460 0.2171
C4B C -0.04634(18) 0.26374(15) 0.21105(14)
H4BA H -0.0914 0.2427 0.1898
C5B C 0.06145(18) 0.22540(14) 0.29993(14)
H5BA H 0.0949 0.1741 0.3274
C6B C 0.11746(18) 0.25273(14) 0.21613(13)
H6BA H 0.1755 0.2132 0.2050
N1B N -0.08667(14) 0.36011(12) 0.29338(12)
N2B N -0.00688(15) 0.40631(12) 0.17643(11)
N3B N -0.02896(15) 0.21259(12) 0.28464(12)
N4B N 0.04926(15) 0.25748(12) 0.16596(12)
N5B N 0.05146(15) 0.28846(12) 0.33992(11)
N6B N 0.14314(14) 0.33073(12) 0.20823(11)
N7B N 0.06353(16) 0.27058(13) 0.41552(12)
N8B N 0.23007(15) 0.35010(13) 0.16222(12)
N9B N -0.16875(16) 0.39880(13) 0.33231(13)
N10B N 0.02054(17) 0.41827(13) 0.09773(12)
N11B N -0.10499(16) 0.20233(13) 0.34482(13)
N12B N 0.07325(16) 0.20090(13) 0.11939(12)
O1B O 0.04237(15) 0.32607(11) 0.44769(10)
O2B O 0.09665(15) 0.20197(11) 0.44197(10)
O3B O 0.25014(13) 0.41587(11) 0.15917(11)
O4B O 0.28095(13) 0.29787(11) 0.13295(11)
O5B O -0.23875(13) 0.41620(12) 0.30217(12)
O6B O -0.16408(14) 0.40641(12) 0.39479(10)
O7B O 0.09674(14) 0.44322(12) 0.06988(10)
O8B O -0.03565(14) 0.40451(12) 0.06412(11)
O9B O -0.18488(13) 0.22054(12) 0.32814(11)
O10B O -0.08667(14) 0.17471(12) 0.40852(11)
O11B O 0.15738(13) 0.18700(11) 0.09315(10)
O12B O 0.00772(14) 0.17598(12) 0.10597(12)
P1C P 0.11679(5) 0.99340(4) 0.28959(4)
O1C O 0.14079(12) 1.07664(10) 0.25774(10)
C1C C 0.19380(18) 0.93518(17) 0.35447(14)
C2C C 0.2654(2) 0.9729(2) 0.36471(15)
H2CA H 0.2712 1.0272 0.3391
C3C C 0.3281(2) 0.9295(2) 0.41296(17)
H3CA H 0.3777 0.9544 0.4192
C4C C 0.3192(2) 0.8521(3) 0.45125(17)
H4CA H 0.3620 0.8238 0.4844
C5C C 0.2477(2) 0.8145(2) 0.44196(16)
H5CA H 0.2418 0.7604 0.4686
C6C C 0.1851(2) 0.85603(17) 0.39368(15)
H6CA H 0.1361 0.8304 0.3874
C7C C 0.12827(17) 0.94272(14) 0.21358(14)
C8C C 0.16463(18) 0.98135(14) 0.13914(14)
H8CA H 0.1805 1.0341 0.1292
C9C C 0.17799(18) 0.94364(15) 0.07931(14)
H9CA H 0.2030 0.9705 0.0286
C10C C 0.15496(18) 0.86669(15) 0.09323(15)
H10A H 0.1653 0.8405 0.0522
C11C C 0.11700(19) 0.82816(15) 0.16689(15)
H11A H 0.1004 0.7757 0.1763
C12C C 0.10324(18) 0.86561(15) 0.22667(14)
H12A H 0.0766 0.8390 0.2771
C13C C -0.00367(18) 0.99128(14) 0.34175(14)
C14C C -0.07701(18) 1.02338(15) 0.29977(14)
H14A H -0.0614 1.0404 0.2455
C15C C -0.17091(18) 1.03051(15) 0.33623(15)
H15A H -0.2201 1.0522 0.3073
C16C C -0.19380(19) 1.00574(15) 0.41579(15)
H16A H -0.2587 1.0110 0.4412
C17C C -0.12247(19) 0.97355(15) 0.45781(15)
H17A H -0.1385 0.9563 0.5120
C18C C -0.02744(18) 0.96634(15) 0.42096(14)
H18A H 0.0215 0.9443 0.4501
P1D P 0.90584(5) 0.61254(4) 0.22927(4)
O1D O 0.91901(13) 0.52775(10) 0.27374(10)
C1D C 0.81156(18) 0.63401(15) 0.17513(14)
C2D C 0.8179(2) 0.59096(17) 0.11927(16)
H2DA H 0.8739 0.5547 0.1075
C3D C 0.7434(2) 0.60074(19) 0.08112(17)
H3DA H 0.7483 0.5714 0.0432
C4D C 0.6618(2) 0.65328(19) 0.09831(17)
H4DA H 0.6104 0.6597 0.0724
C5D C 0.6547(2) 0.69644(18) 0.15278(17)
H5DA H 0.5985 0.7327 0.1641
C6D C 0.72913(19) 0.68724(16) 0.19115(15)
H6DA H 0.7239 0.7173 0.2285
C7D C 0.87653(18) 0.68128(14) 0.29157(14)
C8D C 0.84235(19) 0.65155(16) 0.36925(15)
H8DA H 0.8348 0.5964 0.3877
C9D C 0.8194(2) 0.70192(18) 0.41966(16)
H9DA H 0.7958 0.6816 0.4726
C10D C 0.8311(2) 0.78260(17) 0.39234(17)
H10D H 0.8165 0.8171 0.4270
C11D C 0.8636(2) 0.81279(16) 0.31549(17)
H11B H 0.8701 0.8682 0.2971
C12D C 0.88684(19) 0.76256(15) 0.26504(15)
H12B H 0.9099 0.7834 0.2121
C13D C 1.01439(18) 0.63610(15) 0.16251(15)
C14D C 1.10022(19) 0.60287(15) 0.18844(15)
H14B H 1.0987 0.5727 0.2397
C15D C 1.1871(2) 0.61386(16) 0.13951(16)
H15B H 1.2451 0.5907 0.1570
C16D C 1.1893(2) 0.65879(17) 0.06497(16)
H16B H 1.2489 0.6663 0.0314
C17D C 1.1053(2) 0.69274(17) 0.03926(15)
H17B H 1.1073 0.7242 -0.0116
C18D C 1.0178(2) 0.68104(16) 0.08769(15)
H18B H 0.9601 0.7039 0.0696
P1E P 0.37387(5) 0.59508(4) 0.27744(4)
O1E O 0.40103(13) 0.53798(10) 0.22603(10)
C1E C 0.45281(19) 0.58056(14) 0.34366(14)
C2E C 0.5497(2) 0.55973(15) 0.31892(16)
H2EA H 0.5720 0.5458 0.2707
C3E C 0.6147(2) 0.55906(16) 0.36410(17)
H3EA H 0.6812 0.5458 0.3464
C4E C 0.5821(2) 0.57772(16) 0.43475(18)
H4EA H 0.6263 0.5775 0.4657
C5E C 0.4855(2) 0.59672(16) 0.46062(16)
H5EA H 0.4634 0.6091 0.5096
C6E C 0.4203(2) 0.59796(15) 0.41579(15)
H6EA H 0.3537 0.6106 0.4341
C7E C 0.37728(17) 0.69771(14) 0.22543(14)
C8E C 0.38510(18) 0.71585(15) 0.14643(14)
H8EA H 0.3890 0.6744 0.1206
C9E C 0.38715(19) 0.79495(15) 0.10532(15)
H9EA H 0.3923 0.8077 0.0512
C10E C 0.38173(18) 0.85524(15) 0.14297(15)
H10B H 0.3830 0.9093 0.1146
C11E C 0.37457(18) 0.83753(15) 0.22140(15)
H11C H 0.3711 0.8792 0.2469
C12E C 0.37251(18) 0.75904(15) 0.26283(14)
H12C H 0.3678 0.7467 0.3169
C13E C 0.25521(19) 0.58911(15) 0.33367(14)
C14E C 0.2319(2) 0.51321(16) 0.37331(15)
H14C H 0.2793 0.4674 0.3718
C15E C 0.1412(2) 0.50373(17) 0.41453(17)
H15C H 0.1259 0.4516 0.4408
C16E C 0.0719(2) 0.57054(17) 0.41766(16)
H16C H 0.0093 0.5641 0.4463
C17E C 0.0939(2) 0.64607(17) 0.37916(16)
H17C H 0.0464 0.6917 0.3814
C18E C 0.18455(19) 0.65551(15) 0.33745(15)
H18C H 0.1991 0.7077 0.3110
P1F P 0.63037(4) 1.00601(4) 0.20842(3)
O1F O 0.64377(12) 1.07695(10) 0.23369(9)
C1F C 0.53333(18) 1.03111(14) 0.15693(14)
C2F C 0.44084(18) 1.04160(14) 0.19987(14)
H2FA H 0.4308 1.0263 0.2543
C3F C 0.36384(19) 1.07393(15) 0.16400(15)
H3FA H 0.3013 1.0815 0.1936
C4F C 0.37826(19) 1.09529(16) 0.08479(15)
H4FA H 0.3255 1.1179 0.0600
C5F C 0.46874(19) 1.08406(16) 0.04156(15)
H5FA H 0.4779 1.0980 -0.0128
C6F C 0.54681(18) 1.05240(15) 0.07736(15)
H6FA H 0.6092 1.0454 0.0474
C7F C 0.60231(17) 0.92396(14) 0.28893(14)
C8F C 0.60935(18) 0.93017(16) 0.36118(14)
H8FA H 0.6250 0.9782 0.3677
C9F C 0.5936(2) 0.86632(16) 0.42357(15)
H9FA H 0.5983 0.8707 0.4729
C10F C 0.57105(19) 0.79640(16) 0.41459(15)
H10C H 0.5611 0.7525 0.4576
C11F C 0.5628(2) 0.79004(16) 0.34310(15)
H11D H 0.5472 0.7418 0.3370
C12F C 0.57735(19) 0.85368(15) 0.28049(15)
H12D H 0.5703 0.8496 0.2316
C13F C 0.73553(18) 0.96785(14) 0.14774(13)
C14F C 0.82041(18) 0.99785(15) 0.14081(14)
H14D H 0.8201 1.0408 0.1639
C15F C 0.90523(19) 0.96538(16) 0.10041(15)
H15D H 0.9629 0.9857 0.0964
C16F C 0.90601(19) 0.90350(16) 0.06604(15)
H16D H 0.9643 0.8812 0.0385
C17F C 0.82181(19) 0.87382(16) 0.07164(15)
H17D H 0.8223 0.8316 0.0477
C18F C 0.73732(19) 0.90581(15) 0.11211(14)
H18D H 0.6798 0.8854 0.1158

#END
_chemical_name_systematic        '1:2 CL-20:TPPO'
_chemical_name_common            
'2,4,6,8,10,12-hexanitrohexaazaisowurtzitane, triphenylphosphine oxide'
_exptl_crystal_colour            colorless
_exptl_crystal_description       block
_diffrn_ambient_temperature      100K
_chemical_formula_moiety         C42H36N12O14P2
_chemical_formula_sum            994.77
_chemical_melting_point          127-130C
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    explosive
_refine_special_details          Twin
