# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_PERE35
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   11.2017(1)
_cell_length_b                   7.2238(1)
_cell_length_c                   18.2529(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9481(3)
_cell_angle_gamma                90
_cell_volume                     1476.8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N11 N 0.99433(11) 0.4266(2) 1.02047(7)
H11 H 1.0754(18) 0.425(3) 1.0290(10)
N12 N 0.99109(11) 0.4101(2) 0.88880(7)
N13 N 0.93944(12) 0.3958(2) 0.76040(7)
H13 H 1.012(2) 0.375(4) 0.7446(11)
C11 C 0.93786(14) 0.4339(2) 0.95328(8)
C12 C 0.91226(14) 0.4171(2) 0.83296(8)
C13 C 0.83722(14) 0.4245(2) 0.71750(9)
C14 C 0.74323(14) 0.4583(3) 0.76236(8)
H14 H 0.6630 0.4807 0.7472
C15 C 0.78739(13) 0.4542(2) 0.83632(9)
C16 C 0.73706(14) 0.4827(2) 0.90480(8)
H16 H 0.6545 0.5090 0.9099
C17 C 0.81402(13) 0.4704(2) 0.96511(9)
C18 C 0.80013(14) 0.4853(2) 1.04232(8)
H18 H 0.7278 0.5099 1.0670
C19 C 0.90987(14) 0.4579(2) 1.07448(9)
C20 C 0.84003(14) 0.4236(2) 0.63720(9)
C21 C 0.74982(15) 0.5161(3) 0.59770(9)
H21 H 0.6897 0.5814 0.6231
C22 C 0.74764(16) 0.5129(3) 0.52174(9)
H22 H 0.6862 0.5765 0.4955
C23 C 0.83465(16) 0.4173(3) 0.48365(9)
H23 H 0.8317 0.4128 0.4316
C24 C 0.92567(16) 0.3287(3) 0.52208(9)
H24 H 0.9862 0.2653 0.4963
C25 C 0.92893(15) 0.3322(3) 0.59810(9)
H25 H 0.9922 0.2719 0.6239
C26 C 0.94067(13) 0.4486(2) 1.15241(8)
C27 C 0.86071(14) 0.5170(2) 1.20426(9)
H27 H 0.7875 0.5713 1.1883
C28 C 0.88735(15) 0.5064(2) 1.27837(9)
H28 H 0.8324 0.5532 1.3128
C29 C 0.99425(15) 0.4273(3) 1.30285(8)
H29 H 1.0126 0.4211 1.3538
C30 C 1.07383(14) 0.3577(2) 1.25215(9)
H30 H 1.1468 0.3033 1.2684
C31 C 1.04671(14) 0.3676(2) 1.17758(9)
H31 H 1.1012 0.3185 1.1433
N11 N 0.00567(11) 0.9266(2) -0.02047(7)
H11 H -0.0754(18) 0.925(3) -0.0290(10)
N12 N 0.00891(11) 0.9101(2) 0.11120(7)
N13 N 0.06056(12) 0.8958(2) 0.23960(7)
H13 H -0.012(2) 0.875(4) 0.2554(11)
C11 C 0.06214(14) 0.9339(2) 0.04672(8)
C12 C 0.08774(14) 0.9171(2) 0.16704(8)
C13 C 0.16278(14) 0.9245(2) 0.28250(9)
C14 C 0.25677(14) 0.9583(3) 0.23764(8)
H14 H 0.3370 0.9807 0.2528
C15 C 0.21261(13) 0.9542(2) 0.16368(9)
C16 C 0.26294(14) 0.9827(2) 0.09520(8)
H16 H 0.3455 1.0090 0.0901
C17 C 0.18598(13) 0.9704(2) 0.03489(9)
C18 C 0.19987(14) 0.9853(2) -0.04232(8)
H18 H 0.2722 1.0099 -0.0670
C19 C 0.09013(14) 0.9579(2) -0.07448(9)
C20 C 0.15997(14) 0.9236(2) 0.36280(9)
C21 C 0.25018(15) 1.0161(3) 0.40230(9)
H21 H 0.3103 1.0814 0.3769
C22 C 0.25236(16) 1.0129(3) 0.47826(9)
H22 H 0.3138 1.0765 0.5045
C23 C 0.16535(16) 0.9173(3) 0.51635(9)
H23 H 0.1683 0.9128 0.5684
C24 C 0.07433(16) 0.8287(3) 0.47792(9)
H24 H 0.0138 0.7653 0.5037
C25 C 0.07107(15) 0.8322(3) 0.40190(9)
H25 H 0.0078 0.7719 0.3761
C26 C 0.05933(13) 0.9486(2) -0.15241(8)
C27 C 0.13929(14) 1.0170(2) -0.20426(9)
H27 H 0.2125 1.0713 -0.1883
C28 C 0.11265(15) 1.0064(2) -0.27837(9)
H28 H 0.1676 1.0532 -0.3128
C29 C 0.00575(15) 0.9273(3) -0.30285(8)
H29 H -0.0126 0.9211 -0.3538
C30 C -0.07383(14) 0.8577(2) -0.25215(9)
H30 H -0.1468 0.8033 -0.2684
C31 C -0.04671(14) 0.8676(2) -0.17758(9)
H31 H -0.1012 0.8185 -0.1433
N41 N 0.32885(12) 0.4581(2) 0.16411(7)
H41 H 0.261(2) 0.507(4) 0.1822(12)
N42 N 0.27207(11) 0.4573(2) 0.03618(7)
N43 N 0.26347(11) 0.4433(2) -0.09583(7)
H43 H 0.1814(19) 0.454(3) -0.1028(11)
C41 C 0.34970(14) 0.4250(2) 0.09125(9)
C42 C 0.31839(13) 0.4146(2) -0.02896(8)
C43 C 0.34040(14) 0.3842(2) -0.15032(9)
C44 C 0.44412(14) 0.3207(2) -0.11910(9)
H44 H 0.5109 0.2730 -0.1444
C45 C 0.43406(14) 0.3390(2) -0.04161(9)
C46 C 0.51040(14) 0.3037(2) 0.01775(8)
H46 H 0.5877 0.2523 0.0117
C47 C 0.46667(13) 0.3483(2) 0.08677(9)
C48 C 0.51206(14) 0.3323(2) 0.15995(9)
H48 H 0.5880 0.2847 0.1742
C49 C 0.42668(14) 0.3978(2) 0.20606(9)
C50 C 0.31130(13) 0.4043(2) -0.22875(8)
C51 C 0.37913(14) 0.3063(3) -0.27958(9)
H51 H 0.4422 0.2284 -0.2628
C52 C 0.35514(15) 0.3218(3) -0.35426(9)
H52 H 0.4023 0.2553 -0.3881
C53 C 0.26266(15) 0.4341(3) -0.37975(9)
H53 H 0.2454 0.4430 -0.4308
C54 C 0.19578(14) 0.5329(3) -0.32976(9)
H54 H 0.1327 0.6105 -0.3468
C55 C 0.22006(14) 0.5197(2) -0.25483(9)
H55 H 0.1743 0.5897 -0.2213
C56 C 0.42944(13) 0.4087(2) 0.28648(9)
C57 C 0.51670(14) 0.3089(3) 0.32609(9)
H57 H 0.5715 0.2330 0.3007
C58 C 0.52351(15) 0.3202(3) 0.40181(9)
H58 H 0.5835 0.2530 0.4279
C59 C 0.44297(15) 0.4297(3) 0.44011(9)
H59 H 0.4479 0.4373 0.4920
C60 C 0.35598(15) 0.5270(3) 0.40174(9)
H60 H 0.3004 0.6008 0.4275
C61 C 0.34921(14) 0.5175(3) 0.32547(9)
H61 H 0.2894 0.5858 0.2997
N41 N 0.67115(12) 0.9581(2) 0.83589(7)
H41 H 0.739(2) 1.007(4) 0.8178(12)
N42 N 0.72793(11) 0.9573(2) 0.96382(7)
N43 N 0.73653(11) 0.9433(2) 1.09583(7)
H43 H 0.8186(19) 0.954(3) 1.1028(11)
C41 C 0.65030(14) 0.9250(2) 0.90875(9)
C42 C 0.68161(13) 0.9146(2) 1.02896(8)
C43 C 0.65960(14) 0.8842(2) 1.15032(9)
C44 C 0.55588(14) 0.8207(2) 1.11910(9)
H44 H 0.4891 0.7730 1.1444
C45 C 0.56594(14) 0.8390(2) 1.04161(9)
C46 C 0.48960(14) 0.8037(2) 0.98225(8)
H46 H 0.4123 0.7523 0.9883
C47 C 0.53333(13) 0.8483(2) 0.91323(9)
C48 C 0.48794(14) 0.8323(2) 0.84005(9)
H48 H 0.4120 0.7847 0.8258
C49 C 0.57332(14) 0.8978(2) 0.79394(9)
C50 C 0.68870(13) 0.9043(2) 1.22875(8)
C51 C 0.62087(14) 0.8063(3) 1.27958(9)
H51 H 0.5578 0.7284 1.2628
C52 C 0.64486(15) 0.8218(3) 1.35426(9)
H52 H 0.5977 0.7553 1.3881
C53 C 0.73734(15) 0.9341(3) 1.37975(9)
H53 H 0.7546 0.9430 1.4308
C54 C 0.80422(14) 1.0329(3) 1.32976(9)
H54 H 0.8673 1.1105 1.3468
C55 C 0.77994(14) 1.0197(2) 1.25483(9)
H55 H 0.8257 1.0897 1.2213
C56 C 0.57056(13) 0.9087(2) 0.71352(9)
C57 C 0.48330(14) 0.8089(3) 0.67391(9)
H57 H 0.4285 0.7330 0.6993
C58 C 0.47649(15) 0.8202(3) 0.59819(9)
H58 H 0.4165 0.7530 0.5721
C59 C 0.55703(15) 0.9297(3) 0.55989(9)
H59 H 0.5521 0.9373 0.5080
C60 C 0.64402(15) 1.0270(3) 0.59826(9)
H60 H 0.6996 1.1008 0.5725
C61 C 0.65079(14) 1.0175(3) 0.67453(9)
H61 H 0.7106 1.0858 0.7003

#END
_database_code_depnum_ccdc_archive 'CCDC 990667'
