# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_GC_base_pair
_audit_block_doi                 10.5517/ccdc.csd.cc22frny
_database_code_depnum_ccdc_archive 'CCDC 1919850'
loop_
_audit_author_name
_audit_author_address
'Tomislav Stolar'
;Ruder Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;

_chemical_formula_weight         290.30
_chemical_formula_moiety         'C6 H7 N5 O, C5 H7 N3 O'
_cell_formula_units_Z            4
_chemical_formula_sum            'C11 H14 N8 O2'

_cell_length_a                   8.88151(48)
_cell_length_b                   14.38779(48)
_cell_length_c                   10.30753(52)
_cell_angle_alpha                90
_cell_angle_beta                 96.7070(24)
_cell_angle_gamma                90
_cell_volume                     1308.14(11)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'

_diffrn_measurement_device_type  
;
Laboratory powder diffractometer. 
;

_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_exptl_crystal_density_diffrn    1.474
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          <0.01
_refine_ls_number_parameters     26
_pd_proc_ls_prof_R_factor        0.038
_pd_proc_ls_prof_wR_factor       0.049
_refine_ls_R_Fsqd_factor         0.021
_refine_ls_goodness_of_fit_all   5.11
_cell_measurement_temperature    298
_exptl_crystal_colour            'light yellow'



_computing_cell_refinement       Topas
_computing_structure_solution    Topas
_computing_structure_refinement  Topas

_refine_special_details          
;
Structure refined with geometry restraints.
;


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
N1 N 4 0.39394(13) 0.41887(12) 0.86752(15) 1 9.60(13)
C2 C 4 0.524490(97) 0.39657(12) 0.808454(91) 1 9.60(13)
N3 N 4 0.651573(89) 0.352463(91) 0.883410(92) 1 9.60(13)
C4 C 4 0.642963(98) 0.33245(11) 1.011754(67) 1 9.60(13)
C5 C 4 0.51615(10) 0.35483(10) 1.072941(69) 1 9.60(13)
C6 C 4 0.391525(94) 0.40010(11) 0.995496(68) 1 9.60(13)
N7 N 4 0.271001(95) 0.427182(90) 1.057851(87) 1 9.60(13)
O10 O 4 0.53565(17) 0.40938(23) 0.69112(23) 1 9.60(13)
C12 C 4 0.782885(80) 0.330176(52) 0.819980(66) 1 9.60(13)
H15 H 4 0.74429(49) 0.29900(38) 1.06714(42) 1 9.60(13)
H16 H 4 0.51131(53) 0.34017(24) 1.17671(36) 1 9.60(13)
H8 H 4 0.26558(47) 0.40588(23) 1.14850(38) 1 9.60(13)
H9 H 4 0.17609(41) 0.45116(29) 1.00504(36) 1 9.60(13)
H12 H 4 0.87174(65) 0.29494(23) 0.89033(44) 1 9.60(13)
H13 H 4 0.83132(50) 0.39535(22) 0.78155(34) 1 9.60(13)
H14 H 4 0.74815(62) 0.28316(25) 0.73448(39) 1 9.60(13)
N11 N 4 0.199128(73) 0.95555(12) 0.212338(73) 1 9.60(13)
C13 C 4 0.230611(98) 0.92080(12) 0.092439(79) 1 9.60(13)
N14 N 4 0.12837(14) 0.87991(13) 0.00378(11) 1 9.60(13)
C15 C 4 -0.015127(84) 0.87414(11) 0.041205(78) 1 9.60(13)
C16 C 4 -0.06012(10) 0.90791(10) 0.162830(83) 1 9.60(13)
C17 C 4 0.051694(98) 0.95189(12) 0.25492(10) 1 9.60(13)
N18 N 4 -0.145485(84) 0.836526(96) -0.027125(98) 1 9.60(13)
C19 C 4 -0.262669(85) 0.84885(11) 0.055754(79) 1 9.60(13)
N110 N 4 -0.21388(14) 0.89049(15) 0.16964(10) 1 9.60(13)
O111 O 4 0.03561(16) 0.98568(26) 0.36390(25) 1 9.60(13)
N112 N 4 0.37794(10) 0.93166(11) 0.061482(87) 1 9.60(13)
C115 C 4 -0.157580(87) 0.792162(59) -0.152395(75) 1 9.60(13)
H112 H 4 0.28379(70) 0.98332(33) 0.27516(40) 1 9.60(13)
H119 H 4 -0.37876(53) 0.82515(27) 0.02573(38) 1 9.60(13)
H113 H 4 0.43699(49) 0.98150(28) 0.11146(33) 1 9.60(13)
H114 H 4 0.38899(51) 0.93077(21) -0.03362(42) 1 9.60(13)
H116 H 4 -0.27879(50) 0.79496(25) -0.19899(39) 1 9.60(13)
H117 H 4 -0.12110(65) 0.71724(23) -0.14145(45) 1 9.60(13)
H118 H 4 -0.08214(52) 0.82877(24) -0.21787(37) 1 9.60(13)

# start Validation Reply Form
_vrf_GEOM001_GC_base_pair        
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Can be calculated from atomic coordinates
;

_vrf_GEOM002_GC_base_pair        
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Can be calculated from atomic coordinates
;

_vrf_GEOM003_GC_base_pair        
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Can be calculated from atomic coordinates
;

_vrf_GEOM006_GC_base_pair        
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Can be calculated from atomic coordinates
;

_vrf_GEOM007_GC_base_pair        
;
PROBLEM:  _geom_angle_atom_site_label_3 is missing
RESPONSE: Can be calculated from atomic coordinates
;
# end Validation Reply Form

loop_
_pd_meas_2theta_corrected
_pd_meas_intensity_total
_pd_calc_intensity_total
9.00570 6433.00000 6199.64232
9.02241 6383.00000 6221.41510
9.03912 6276.00000 6243.50327
9.05584 6454.00000 6266.10310
9.07255 6400.00000 6289.31902
9.08926 6412.00000 6313.27453
9.10597 6395.00000 6338.27225
9.12268 6340.00000 6364.51479
9.13939 6447.00000 6392.26779
9.15610 6512.00000 6421.74512
9.17281 6438.00000 6453.29318
9.18953 6764.00000 6487.29965
9.20624 6379.00000 6524.40922
9.22295 6494.00000 6564.99292
9.23966 6483.00000 6609.09393
9.25637 6505.00000 6656.63473
9.27308 6351.00000 6705.52190
9.28979 6532.00000 6750.79867
9.30650 6431.00000 6781.90242
9.32322 6626.00000 6784.24865
9.33993 6726.00000 6753.95455
9.35664 6594.00000 6699.00945
9.37335 6665.00000 6639.87455
9.39006 6884.00000 6589.86302
9.40677 6786.00000 6553.97198
9.42348 6758.00000 6530.42560
9.44019 6872.00000 6515.25196
9.45691 6553.00000 6506.43595
9.47362 6698.00000 6502.02399
9.49033 6610.00000 6500.51842
9.50704 6499.00000 6501.21769
9.52375 6697.00000 6503.57159
9.54046 6537.00000 6507.12170
9.55717 6490.00000 6511.65405
9.57388 6601.00000 6517.01993
9.59060 6431.00000 6523.08688
9.60731 6552.00000 6529.78684
9.62402 6706.00000 6537.10391
9.64073 6803.00000 6545.04293
9.65744 6588.00000 6553.58967
9.67415 6509.00000 6562.78849
9.69086 6585.00000 6572.73413
9.70757 6544.00000 6583.44127
9.72429 6662.00000 6595.00214
9.74100 6689.00000 6607.61248
9.75771 6595.00000 6621.31961
9.77442 6531.00000 6636.27969
9.79113 6626.00000 6652.84653
9.80784 6651.00000 6671.12601
9.82455 6678.00000 6691.38875
9.84127 6665.00000 6714.29063
9.85798 6811.00000 6740.07855
9.87469 6847.00000 6769.29803
9.89140 6602.00000 6803.28037
9.90811 6736.00000 6842.79151
9.92482 6810.00000 6889.26906
9.94153 6724.00000 6946.14837
9.95824 6783.00000 7015.87815
9.97496 6734.00000 7101.50262
9.99167 6824.00000 7207.06193
10.00838 6743.00000 7327.76525
10.02509 6783.00000 7452.50096
10.04180 6987.00000 7556.04018
10.05851 6975.00000 7607.82652
10.07522 6984.00000 7585.20456
10.09193 6827.00000 7477.41974
10.10865 7020.00000 7325.95281
10.12536 6852.00000 7170.98830
10.14207 6874.00000 7047.47086
10.15878 6658.00000 6967.04372
10.17549 6995.00000 6925.69150
10.19220 6984.00000 6916.48477
10.20891 7143.00000 6927.76820
10.22562 7234.00000 6952.42030
10.24234 7043.00000 6987.34879
10.25905 7219.00000 7027.36828
10.27576 7316.00000 7073.86513
10.29247 7334.00000 7127.24391
10.30918 7491.00000 7188.94480
10.32589 7330.00000 7259.17807
10.34260 7478.00000 7338.98678
10.35931 7589.00000 7431.00897
10.37603 7662.00000 7536.01873
10.39274 7727.00000 7655.83399
10.40945 7915.00000 7794.81321
10.42616 7977.00000 7954.49634
10.44287 8208.00000 8137.51865
10.45958 8245.00000 8350.45756
10.47629 8618.00000 8597.87916
10.49300 8962.00000 8889.34572
10.50972 9191.00000 9249.98373
10.52643 9563.00000 9706.38078
10.54314 10103.00000 10294.61824
10.55985 10639.00000 11083.92594
10.57656 11414.00000 12106.91163
10.59327 12607.00000 13331.35447
10.60998 13859.00000 14596.61988
10.62669 14712.00000 15529.70258
10.64341 14939.00000 15754.76602
10.66012 14276.00000 14953.33271
10.67683 12886.00000 13349.05827
10.69354 10994.00000 11429.28432
10.71025 9707.00000 9698.48132
10.72696 8539.00000 8452.34748
10.74367 7991.00000 7682.35543
10.76038 7596.00000 7293.05662
10.77710 7495.00000 7113.30987
10.79381 7416.00000 7032.36756
10.81052 7376.00000 6996.71390
10.82723 7336.00000 6977.95560
10.84394 7123.00000 6966.58133
10.86065 7171.00000 6959.60238
10.87736 7187.00000 6955.52678
10.89408 7154.00000 6953.53157
10.91079 7271.00000 6953.25917
10.92750 7207.00000 6954.36166
10.94421 7127.00000 6956.54592
10.96092 7153.00000 6959.67870
10.97763 7325.00000 6963.62389
10.99434 7413.00000 6968.24670
11.01105 7081.00000 6973.41579
11.02777 7335.00000 6979.38690
11.04448 7277.00000 6986.01598
11.06119 7561.00000 6993.20457
11.07790 7376.00000 7000.91572
11.09461 7227.00000 7009.08981
11.11132 7333.00000 7017.29006
11.12803 7532.00000 7026.60622
11.14474 7431.00000 7038.97199
11.16146 7408.00000 7052.71424
11.17817 7415.00000 7068.22893
11.19488 7275.00000 7086.85604
11.21159 7367.00000 7106.66213
11.22830 7417.00000 7126.63242
11.24501 7350.00000 7152.23632
11.26172 7308.00000 7195.09165
11.27843 7267.00000 7226.85487
11.29515 7384.00000 7242.52841
11.31186 7203.00000 7258.84807
11.32857 7381.00000 7275.87483
11.34528 7404.00000 7293.73761
11.36199 7414.00000 7312.48565
11.37870 7410.00000 7332.21473
11.39541 7405.00000 7353.11871
11.41212 7439.00000 7375.29439
11.42884 7288.00000 7398.90771
11.44555 7520.00000 7424.28716
11.46226 7525.00000 7451.65022
11.47897 7505.00000 7481.33520
11.49568 7570.00000 7514.01666
11.51239 7437.00000 7550.28648
11.52910 7545.00000 7591.06948
11.54581 7368.00000 7638.56070
11.56253 7617.00000 7698.15461
11.57924 7549.00000 7775.40437
11.59595 7749.00000 7826.88931
11.61266 7672.00000 7882.44508
11.62937 7889.00000 7944.37421
11.64608 7683.00000 8013.91730
11.66279 7997.00000 8092.04630
11.67950 8059.00000 8179.77035
11.69622 8099.00000 8278.65548
11.71293 8349.00000 8390.23062
11.72964 8545.00000 8513.59875
11.74635 8660.00000 8647.25591
11.76306 8626.00000 8793.51275
11.77977 9072.00000 8950.52650
11.79648 9146.00000 9119.95078
11.81319 9315.00000 9302.98335
11.82991 9693.00000 9500.80477
11.84662 9772.00000 9722.75972
11.86333 9739.00000 9976.85424
11.88004 10198.00000 10269.86625
11.89675 10555.00000 10612.50781
11.91346 10873.00000 11013.29781
11.93017 11354.00000 11477.51327
11.94689 12007.00000 12016.27898
11.96360 12517.00000 12641.28072
11.98031 13390.00000 13359.12880
11.99702 13810.00000 14186.97872
12.01373 14821.00000 15144.78706
12.03044 15751.00000 16243.41368
12.04715 17018.00000 17510.83879
12.06386 18656.00000 18982.67605
12.08058 20098.00000 20678.93197
12.09729 22221.00000 22648.08333
12.11400 24679.00000 24958.89859
12.13071 27268.00000 27654.37404
12.14742 30848.00000 30830.57929
12.16413 34688.00000 34642.31114
12.18084 40116.00000 39206.56814
12.19755 45770.00000 44759.48273
12.21427 53558.00000 51702.15561
12.23098 63158.00000 60277.94288
12.24769 74217.00000 70807.54216
12.26440 87127.00000 83447.30628
12.28111 101352.00000 97369.09720
12.29782 114052.00000 111333.67907
12.31453 125093.00000 122545.86455
12.33124 129125.00000 127964.36053
12.34796 126192.00000 124844.83631
12.36467 113780.00000 112012.50719
12.38138 95375.00000 93285.74611
12.39809 74504.00000 72452.53864
12.41480 54489.00000 53668.14109
12.43151 38771.00000 38824.80392
12.44822 27821.00000 28268.47345
12.46493 21162.00000 21686.18458
12.48165 17283.00000 17598.71521
12.49836 15088.00000 15150.82124
12.51507 13703.00000 13727.18516
12.53178 13037.00000 12789.56408
12.54849 12359.00000 12136.30292
12.56520 11868.00000 11667.15514
12.58191 11637.00000 11307.65199
12.59862 11412.00000 11030.89131
12.61534 11297.00000 10825.21118
12.63205 11257.00000 10674.38652
12.64876 11242.00000 10570.53356
12.66547 11367.00000 10511.13787
12.68218 11343.00000 10491.63522
12.69889 11525.00000 10509.14826
12.71560 11452.00000 10564.14181
12.73231 11102.00000 10657.99635
12.74903 11042.00000 10790.80381
12.76574 11126.00000 10965.22036
12.78245 11139.00000 11187.73573
12.79916 11151.00000 11461.54673
12.81587 11550.00000 11792.08081
12.83258 11848.00000 12192.38086
12.84929 12334.00000 12670.11476
12.86600 12868.00000 13234.44857
12.88272 13461.00000 13906.50220
12.89943 14334.00000 14696.34833
12.91614 15267.00000 15608.31762
12.93285 16220.00000 16646.09346
12.94956 17218.00000 17755.99946
12.96627 18305.00000 18812.25700
12.98298 18692.00000 19539.09052
12.99970 18506.00000 19573.96043
- 13.01641 17735.00000
18801.31190 - 13.03312
16297.00000 17365.50116 -
13.04983 14964.00000 15697.29980
13.06654 13377.00000 14134.17802
13.08325 12292.00000 12884.83715
13.09996 11269.00000 11976.76155
13.11667 10718.00000 11337.33014
13.13339 10376.00000 10919.58149
13.15010 10167.00000 10617.56549
13.16681 9973.00000 10409.42867
13.18352 9883.00000 10264.39042
13.20023 9572.00000 10183.80632
13.21694 9481.00000 10114.28229
13.23365 9482.00000 10002.16187
13.25036 9203.00000 9827.65480
13.26708 9168.00000 9628.55843
13.28379 9001.00000 9438.77376
13.30050 9038.00000 9288.58849
13.31721 9073.00000 9184.94433
13.33392 8995.00000 9122.53327
13.35063 9140.00000 9097.53839
13.36734 9267.00000 9103.62423
13.38405 9179.00000 9146.70160
13.40077 9441.00000 9177.99634
13.41748 9459.00000 9222.67154
13.43419 9703.00000 9273.86389
13.45090 9927.00000 9373.62088
13.46761 9845.00000 9511.32996
13.48432 10113.00000 9678.74185
13.50103 10518.00000 9884.26293
13.51774 10482.00000 10129.39325
13.53446 10948.00000 10419.39585
13.55117 11379.00000 10767.49054
13.56788 11447.00000 11177.18321
13.58459 12070.00000 11657.16052
13.60130 12617.00000 12228.89794
13.61801 13236.00000 12899.94349
13.63472 13828.00000 13684.71962
13.65143 14784.00000 14618.97396
13.66815 15639.00000 15718.61423
13.68486 16856.00000 17009.59934
13.70157 18501.00000 18554.34934
13.71828 20568.00000 20389.22164
13.73499 22381.00000 22567.59308
13.75170 24599.00000 25216.51998
13.76841 27735.00000 28438.45372
13.78512 31330.00000 32379.80944
- 13.80184 36345.00000
37383.60272 - 13.81855
42325.00000 43805.65064 -
13.83526 50374.00000 52067.33767
- 13.85197 60242.00000
62867.65116 - 13.86868
73719.00000 76281.07931 -
13.88539 88976.00000 91540.77150
- 13.90210 106551.00000
106622.68003 13.91881 120151.00000
117704.24767 13.93553 123801.00000
121205.67960 13.95224 116067.00000
114120.37136 13.96895 97837.00000
98198.62959 13.98566 75341.00000
77681.84005 - 14.00237
53347.00000 56992.93515 -
14.01908 36841.00000 39939.52777
- 14.03579 25673.00000
27589.39340 - 14.05251
19072.00000 19883.73742 14.06922
15394.00000 15500.01774 14.08593
13438.00000 13083.91456 14.10264
12336.00000 11815.17558 14.11935
11334.00000 11088.80256 14.13606
10969.00000 10611.25825 14.15277
10606.00000 10268.94757 14.16948
10159.00000 10004.24395 14.18620
9755.00000 9789.25328 14.20291
9586.00000 9613.14461 14.21962
9201.00000 9467.29768 14.23633
9213.00000 9343.85543 14.25304
9058.00000 9239.30844 14.26975
9008.00000 9150.44993 14.28646
8993.00000 9073.65064 14.30317
8918.00000 9007.32601 14.31989
8952.00000 8950.04587 14.33660
8726.00000 8899.87337 14.35331
8948.00000 8855.39619 14.37002
8527.00000 8816.84215 14.38673
8576.00000 8785.88273 14.40344
8719.00000 8759.99141 14.42015
8671.00000 8738.95376 14.43686
8612.00000 8722.41551 14.45358
8575.00000 8710.20193 14.47029
8707.00000 8702.46197 14.48700
8612.00000 8699.44795 14.50371
8664.00000 8701.19341 14.52042
8600.00000 8708.36155 14.53713
8653.00000 8722.32735 14.55384
8596.00000 8746.96718 14.57055
8626.00000 8768.92991 14.58727
8518.00000 8777.62020 14.60398
8675.00000 8806.62354 14.62069
8414.00000 8861.97709 14.63740
8884.00000 8928.98071 14.65411
8928.00000 9008.71400 14.67082
8841.00000 9103.02396 14.68753
8871.00000 9216.49874 14.70424
9133.00000 9351.52194 14.72096
9236.00000 9510.41259 14.73767
9536.00000 9700.63651 14.75438
9770.00000 9920.74290 14.77109
9998.00000 10192.80994 14.78780
10496.00000 10550.80175 14.80451
10726.00000 10977.18568 14.82122
11108.00000 11450.96774 14.83793
11623.00000 11962.65257 14.85465
12034.00000 12411.46584 14.87136
11846.00000 12645.56049 14.88807
11628.00000 12515.07743 14.90478
11654.00000 12115.84870 14.92149
11251.00000 11615.22875 14.93820
10701.00000 11146.67719 14.95491
10471.00000 10827.08841 14.97162
10341.00000 10687.81032 14.98834
10344.00000 10725.92352 15.00505
10582.00000 10912.87254 15.02176
10702.00000 11234.18613 15.03847
11170.00000 11678.07033 15.05518
11727.00000 12215.42344 15.07189
12164.00000 12796.11139 15.08860
12826.00000 13391.82881 15.10532
13312.00000 13997.42523 15.12203
14300.00000 14643.26075 15.13874
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59.84138 2377.00000 2428.67182
59.85810 2390.00000 2435.78437
59.87481 2367.00000 2443.65518
59.89152 2412.00000 2452.05465
59.90823 2293.00000 2460.75085
59.92494 2325.00000 2469.74246
59.94165 2368.00000 2478.54423
59.95836 2342.00000 2486.85908
59.97508 2334.00000 2494.43512
59.99179 2363.00000 2501.13962
####################################################################### 
# 
# 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_TOPAS-CIF-macro
_database_code_depnum_ccdc_archive 'CCDC 1995351'
loop_
_audit_author_name
_audit_author_address
'Martin Etter'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-02
_audit_creation_method           'made by TOPAS Out_CIF_IUCr macro'
_chemical_name_common            9-methylguanine
_chemical_name_systematic        2-Amino-9-methyl-1H-purin-6(9H)-one
_chemical_formula_structural     ' ? '
_chemical_formula_sum            'C24 H28 N20 O4'
_chemical_formula_moiety         'C6 H7 N5 O'
_cell_length_a                   7.09334(17)
_cell_length_b                   22.5623(10)
_cell_length_c                   17.2902(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.667(4)
_cell_angle_gamma                90
_cell_volume                     2742.4(2)
_cell_formula_units_Z            4.000
_chemical_formula_weight         660.6107
_chemical_melting_point          ???.?
_cell_measurement_temperature    295
_cell_measurement_pressure       0
_cell_measurement_radiation      synchrotron
_cell_measurement_wavelength     0.20713
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_U_iso_or_equiv
_atom_site_adp_type
C1 C 0.401(8) -0.860(3) -0.728(6) 1 4 0 Biso
C2 C 0.467(10) -0.762(3) -0.745(7) 1 4 0 Biso
C3 C 0.477(10) -0.750(3) -0.667(6) 1 4 0 Biso
C4 C 0.447(8) -0.796(5) -0.613(4) 1 4 0 Biso
C5 C 0.512(7) -0.670(2) -0.728(4) 1 4 0 Biso
C6 C 0.492(6) -0.705(2) -0.863(2) 1 4 0 Biso
N1 N 0.419(6) -0.852(3) -0.650(4) 1 4 0 Biso
N2 N 0.346(5) -0.9093(17) -0.753(3) 1 4 0 Biso
N3 N 0.418(7) -0.815(3) -0.780(3) 1 4 0 Biso
N4 N 0.525(5) -0.691(3) -0.657(3) 1 4 0 Biso
N5 N 0.487(7) -0.712(3) -0.784(3) 1 4 0 Biso
O1 O 0.441(5) -0.792(2) -0.543(2) 1 4 0 Biso
H1 H 0.326(5) -0.9443(17) -0.716(3) 1 4 0 Biso
H2 H 0.333(5) -0.9254(17) -0.808(3) 1 4 0 Biso
H3 H 0.399(6) -0.887(3) -0.615(4) 1 4 0 Biso
H4 H 0.539(7) -0.626(2) -0.739(4) 1 4 0 Biso
H5 H 0.424(6) -0.667(2) -0.879(2) 1 4 0 Biso
H6 H 0.425(6) -0.739(2) -0.893(2) 1 4 0 Biso
H7 H 0.628(6) -0.703(2) -0.874(2) 1 4 0 Biso
C21 C 0.099(9) -0.360(3) 0.259(6) 1 4 0 Biso
C22 C 0.022(11) -0.263(3) 0.236(6) 1 4 0 Biso
C23 C 0.030(11) -0.250(4) 0.313(6) 1 4 0 Biso
C24 C 0.060(9) -0.296(4) 0.370(4) 1 4 0 Biso
C25 C -0.033(7) -0.172(2) 0.248(5) 1 4 0 Biso
C26 C -0.009(5) -0.205(3) 0.117(3) 1 4 0 Biso
N21 N 0.097(6) -0.351(3) 0.336(3) 1 4 0 Biso
N22 N 0.178(5) -0.4082(17) 0.239(3) 1 4 0 Biso
N23 N 0.049(7) -0.317(3) 0.205(3) 1 4 0 Biso
N24 N 0.016(7) -0.191(3) 0.320(3) 1 4 0 Biso
N25 N -0.030(6) -0.214(3) 0.194(3) 1 4 0 Biso
O21 O 0.072(4) -0.291(2) 0.444(2) 1 4 0 Biso
H21 H 0.208(5) -0.4426(17) 0.277(3) 1 4 0 Biso
H22 H 0.185(5) -0.4245(17) 0.185(3) 1 4 0 Biso
H23 H 0.128(6) -0.386(3) 0.373(3) 1 4 0 Biso
H24 H -0.068(7) -0.129(2) 0.234(5) 1 4 0 Biso
H25 H -0.094(5) -0.237(3) 0.090(3) 1 4 0 Biso
H26 H 0.122(5) -0.208(3) 0.100(3) 1 4 0 Biso
H27 H -0.064(5) -0.165(3) 0.103(3) 1 4 0 Biso
C31 C 0.368(10) -0.607(3) 0.517(5) 1 4 0 Biso
C32 C 0.258(8) -0.514(4) 0.531(7) 1 4 0 Biso
C33 C 0.263(9) -0.502(3) 0.453(7) 1 4 0 Biso
C34 C 0.318(11) -0.546(4) 0.402(4) 1 4 0 Biso
C35 C 0.162(7) -0.425(3) 0.509(4) 1 4 0 Biso
C36 C 0.170(6) -0.459(2) 0.648(3) 1 4 0 Biso
N31 N 0.370(6) -0.599(3) 0.442(4) 1 4 0 Biso
N32 N 0.405(4) -0.6630(18) 0.544(3) 1 4 0 Biso
N33 N 0.317(8) -0.565(3) 0.567(3) 1 4 0 Biso
N34 N 0.194(7) -0.445(2) 0.441(3) 1 4 0 Biso
N35 N 0.214(7) -0.464(3) 0.568(3) 1 4 0 Biso
O31 O 0.336(5) -0.5404(17) 0.330(2) 1 4 0 Biso
H31 H 0.447(4) -0.6963(18) 0.510(3) 1 4 0 Biso
H32 H 0.414(4) -0.6791(18) 0.599(3) 1 4 0 Biso
H33 H 0.412(6) -0.633(3) 0.408(4) 1 4 0 Biso
H34 H 0.115(7) -0.383(3) 0.519(4) 1 4 0 Biso
H35 H 0.161(6) -0.499(2) 0.673(3) 1 4 0 Biso
H36 H 0.051(6) -0.435(2) 0.652(3) 1 4 0 Biso
H37 H 0.284(6) -0.437(2) 0.675(3) 1 4 0 Biso
C41 C -0.155(8) 0.108(4) -0.507(4) 1 4 0 Biso
C42 C -0.230(9) 0.012(4) -0.527(5) 1 4 0 Biso
C43 C -0.258(9) 0.003(4) -0.451(5) 1 4 0 Biso
C44 C -0.234(9) 0.049(4) -0.397(4) 1 4 0 Biso
C45 C -0.301(7) -0.079(3) -0.512(4) 1 4 0 Biso
C46 C -0.223(5) -0.050(2) -0.645(3) 1 4 0 Biso
N41 N -0.190(5) 0.103(2) -0.433(4) 1 4 0 Biso
N42 N -0.095(5) 0.1613(18) -0.530(2) 1 4 0 Biso
N43 N -0.180(7) 0.063(3) -0.558(3) 1 4 0 Biso
N44 N -0.309(7) -0.056(3) -0.444(3) 1 4 0 Biso
N45 N -0.269(7) -0.038(3) -0.568(3) 1 4 0 Biso
O41 O -0.248(5) 0.0480(19) -0.323(2) 1 4 0 Biso
H41 H -0.076(5) 0.1971(18) -0.493(2) 1 4 0 Biso
H42 H -0.068(5) 0.1752(18) -0.583(2) 1 4 0 Biso
H43 H -0.170(5) 0.140(2) -0.397(4) 1 4 0 Biso
H44 H -0.333(7) -0.122(3) -0.525(4) 1 4 0 Biso
H45 H -0.355(5) -0.055(2) -0.674(3) 1 4 0 Biso
H46 H -0.148(5) -0.088(2) -0.649(3) 1 4 0 Biso
H47 H -0.158(5) -0.016(2) -0.668(3) 1 4 0 Biso

_computing_structure_refinement  'TOPAS-6 (Bruker AXS 2016)'
_diffrn_ambient_temperature      295
_diffrn_ambient_pressure         0
_diffrn_ambient_environment      air
_diffrn_source                   synchrotron
_diffrn_source_target            ???
_diffrn_source_type              'PETRA III beamline P02.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.20713
_diffrn_radiation_monochromator  'C 111'
_diffrn_measurement_device_type  ???
_diffrn_detector                 'Area detector'
_diffrn_detector_type            'Perkin Elmer XRD 1621'

_exptl_crystal_density_diffrn    1.60000
_exptl_absorpt_coefficient_mu    0.029774(2)
_exptl_crystal_description       powder
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   none

_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_meas_scan_method             fixed
_pd_meas_number_of_points        4998.885
_pd_meas_2theta_range_min        0.001502467
_pd_meas_2theta_range_max        7.932234
_pd_meas_2theta_range_inc        0.0015865
loop_
_pd_proc_info_author_name
'Martin Etter'
_pd_proc_ls_profile_function     'fundamental parameter'
_pd_proc_ls_background_function  'four Lorentzians'
_pd_proc_2theta_range_min        1.000000
_pd_proc_2theta_range_max        7.000000
_pd_proc_2theta_range_inc        0.002000
_pd_proc_wavelength              0.20713
_pd_proc_ls_prof_R_factor        1.203156
_pd_proc_ls_prof_wR_factor       1.758436
_pd_proc_ls_prof_wR_expected     1.330089
_refine_ls_R_factor_all          ???
_refine_ls_goodness_of_fit_all   1.322044

#If you want to use the following remove the #

#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
#C1 C2  1.35(5) 1.555 1.555 N

#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
#C6 C1 C2 118(3) 1.555 1.555 1.555 N

loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
0.99939 6018.17060 6047.93592 0.00017
1.00097 6009.98060 6049.98289 0.00017
1.00256 6009.48290 6052.02435 0.00017
1.00415 6006.13770 6054.05951 0.00017
1.00573 6009.34430 6056.08996 0.00017
1.00732 6018.35950 6058.11549 0.00017
1.00891 6025.53100 6060.13606 0.00017
1.01049 6023.99860 6062.15085 0.00017
1.01208 6023.81940 6064.15967 0.00017
1.01367 6024.25200 6066.16376 0.00017
1.01525 6028.81740 6068.16295 0.00017
1.01684 6023.13540 6070.15723 0.00017
1.01843 6023.72460 6072.14545 0.00017
1.02001 6021.29580 6074.12830 0.00017
1.02160 6018.92480 6076.10634 0.00017
1.02319 6033.59110 6078.08015 0.00017
1.02477 6052.70570 6080.05002 0.00017
1.02636 6052.20630 6082.01456 0.00017
1.02794 6061.19420 6083.97616 0.00016
1.02953 6074.27130 6085.93566 0.00016
1.03112 6078.51360 6087.89686 0.00016
1.03270 6075.75240 6089.86077 0.00016
1.03429 6073.04170 6091.82699 0.00016
1.03588 6070.59940 6093.79975 0.00016
1.03746 6073.23700 6095.78123 0.00016
1.03905 6070.17620 6097.77691 0.00016
1.04064 6073.21610 6099.78125 0.00016
1.04222 6072.53800 6101.79001 0.00016
1.04381 6068.43900 6103.80116 0.00016
1.04540 6060.12660 6105.80905 0.00017
1.04698 6067.15100 6107.79977 0.00016
1.04857 6062.00820 6109.76408 0.00016
1.05015 6059.69860 6111.69405 0.00017
1.05174 6073.96150 6113.58537 0.00016
1.05333 6079.95150 6115.42885 0.00016
1.05491 6077.52270 6117.22827 0.00016
1.05650 6081.66810 6118.99776 0.00016
1.05809 6080.97620 6120.74528 0.00016
1.05967 6053.45240 6122.47959 0.00017
1.06126 6046.78610 6124.21078 0.00017
1.06285 6046.31820 6125.94779 0.00017
1.06443 6059.91760 6127.69114 0.00017
1.06602 6071.29160 6129.44308 0.00016
1.06761 6108.19750 6131.20461 0.00016
1.06919 6123.15400 6132.97786 0.00016
1.07078 6128.04280 6134.79110 0.00016
1.07237 6120.81760 6136.57265 0.00016
1.07395 6118.98760 6138.35531 0.00016
1.07554 6110.49020 6140.13795 0.00016
1.07712 6110.27210 6141.91945 0.00016
1.07871 6104.53470 6143.69789 0.00016
1.08030 6101.46150 6145.47041 0.00016
1.08188 6109.70840 6147.23866 0.00016
1.08347 6116.83580 6149.00252 0.00016
1.08506 6135.97000 6150.76174 0.00016
1.08664 6158.10540 6152.51585 0.00016
1.08823 6159.75110 6154.26337 0.00016
1.08982 6155.05590 6156.00609 0.00016
1.09140 6148.27990 6157.74381 0.00016
1.09299 6141.35120 6159.47679 0.00016
1.09458 6147.01630 6161.20426 0.00016
1.09616 6153.00160 6162.92547 0.00016
1.09775 6150.43720 6164.64187 0.00016
1.09934 6153.46600 6166.35328 0.00016
1.10092 6153.56680 6168.06004 0.00016
1.10251 6163.08050 6169.76109 0.00016
1.10409 6167.40910 6171.45609 0.00016
1.10568 6170.32220 6173.14645 0.00016
1.10727 6169.56540 6174.83201 0.00016
1.10885 6167.82240 6176.51285 0.00016
1.11044 6180.71750 6178.18780 0.00016
1.11203 6179.67520 6179.85719 0.00016
1.11361 6181.42920 6181.52204 0.00016
1.11520 6169.15620 6183.18223 0.00016
1.11679 6159.59400 6184.83790 0.00016
1.11837 6171.64170 6186.48744 0.00016
1.11996 6188.94170 6188.13208 0.00016
1.12155 6235.93820 6189.77211 0.00016
1.12313 6268.82790 6191.40777 0.00016
1.12472 6256.92520 6193.03933 0.00016
1.12631 6245.98970 6194.66435 0.00016
1.12789 6241.24450 6196.28519 0.00016
1.12948 6204.90850 6197.90164 0.00016
1.13106 6184.68060 6199.51399 0.00016
1.13265 6187.96970 6201.12238 0.00016
1.13424 6188.22030 6202.72469 0.00016
1.13582 6186.36290 6204.32320 0.00016
1.13741 6186.39650 6205.91776 0.00016
1.13900 6188.84560 6207.50843 0.00016
1.14058 6200.12970 6209.09539 0.00016
1.14217 6202.91860 6210.67715 0.00016
1.14376 6200.67830 6212.25533 0.00016
1.14534 6205.67120 6213.83013 0.00016
1.14693 6205.91310 6215.40171 0.00016
1.14852 6212.73530 6216.96981 0.00016
1.15010 6219.87270 6218.53369 0.00016
1.15169 6229.38910 6220.09462 0.00016
1.15328 6235.40870 6221.65284 0.00016
1.15486 6241.31790 6223.20893 0.00016
1.15645 6240.16400 6224.76180 0.00016
1.15803 6232.44480 6226.31180 0.00016
1.15962 6226.00110 6227.85986 0.00016
1.16121 6216.85820 6229.40600 0.00016
1.16279 6223.16060 6230.95159 0.00016
1.16438 6221.80610 6232.49476 0.00016
1.16597 6228.82340 6234.03675 0.00016
1.16755 6235.53670 6235.57814 0.00016
1.16914 6238.41450 6237.11911 0.00016
1.17073 6240.64640 6238.66179 0.00016
1.17231 6237.55690 6240.20350 0.00016
1.17390 6243.94640 6241.74619 0.00016
1.17549 6248.55670 6243.29044 0.00016
1.17707 6258.26980 6244.83663 0.00016
1.17866 6264.05030 6246.38775 0.00016
1.18024 6263.89440 6247.94073 0.00016
1.18183 6262.88990 6249.49785 0.00016
1.18342 6258.01030 6251.05977 0.00016
1.18500 6247.40860 6252.62754 0.00016
1.18659 6244.92000 6254.20544 0.00016
1.18818 6244.58990 6255.78988 0.00016
1.18976 6255.36050 6257.38355 0.00016
1.19135 6261.88890 6258.98733 0.00016
1.19294 6268.67370 6260.60420 0.00016
1.19452 6270.42690 6262.23904 0.00016
1.19611 6270.24240 6263.88845 0.00016
1.19770 6279.00060 6265.55579 0.00016
1.19928 6281.34070 6267.24268 0.00016
1.20087 6290.71690 6268.95589 0.00016
1.20246 6295.66740 6270.70072 0.00016
1.20404 6290.09590 6272.47472 0.00016
1.20563 6287.29440 6274.28239 0.00016
1.20721 6287.35400 6276.12724 0.00016
1.20880 6289.10780 6278.02409 0.00016
1.21039 6288.34150 6279.97843 0.00016
1.21197 6292.97310 6281.99008 0.00016
1.21356 6295.82740 6284.06674 0.00016
1.21515 6289.99220 6286.21597 0.00016
1.21673 6295.83940 6288.47373 0.00016
1.21832 6305.25960 6290.84469 0.00016
1.21991 6309.30360 6293.33987 0.00016
1.22149 6311.29170 6295.98249 0.00016
1.22308 6318.18840 6298.80156 0.00016
1.22467 6319.44540 6301.94724 0.00016
1.22625 6320.92400 6305.49729 0.00016
1.22784 6340.93270 6309.63114 0.00016
1.22943 6348.75890 6314.61737 0.00016
1.23101 6358.44630 6320.83748 0.00016
1.23260 6373.84920 6330.01363 0.00016
1.23418 6388.44120 6343.09566 0.00016
1.23577 6410.22420 6361.84782 0.00016
1.23736 6429.76710 6388.38869 0.00016
1.23894 6487.86380 6426.38699 0.00015
1.24053 6557.67570 6484.54764 0.00015
1.24212 6637.97830 6563.72514 0.00015
1.24370 6758.80090 6667.16539 0.00015
1.24529 6922.23160 6797.47994 0.00014
1.24688 7108.81440 6960.27140 0.00014
1.24846 7310.41470 7155.08059 0.00014
1.25005 7553.95700 7368.51011 0.00013
1.25164 7789.93260 7591.31041 0.00013
1.25322 7972.81140 7812.41344 0.00013
1.25481 8126.41910 8009.97971 0.00012
1.25640 8237.84410 8156.41118 0.00012
1.25798 8285.85960 8242.11355 0.00012
1.25957 8278.54000 8259.27965 0.00012
1.26115 8210.97720 8204.21091 0.00012
1.26274 8092.12260 8068.33007 0.00012
1.26433 7946.94290 7883.88931 0.00013
1.26591 7761.68470 7673.63429 0.00013
1.26750 7544.97160 7452.18962 0.00013
1.26909 7344.46500 7233.23855 0.00014
1.27067 7149.94040 7037.08550 0.00014
1.27226 6961.90670 6868.37083 0.00014
1.27385 6803.10930 6727.59129 0.00015
1.27543 6687.79540 6614.69638 0.00015
1.27702 6586.05740 6528.49670 0.00015
1.27861 6507.96760 6471.03966 0.00015
1.28019 6454.79330 6429.42718 0.00015
1.28178 6425.57080 6400.34643 0.00016
1.28337 6417.94440 6380.80272 0.00016
1.28495 6401.73820 6368.41696 0.00016
1.28654 6394.77040 6361.08200 0.00016
1.28812 6388.27070 6361.95516 0.00016
1.28971 6384.61670 6358.63168 0.00016
1.29130 6382.94500 6356.40112 0.00016
1.29288 6378.52390 6354.92988 0.00016
1.29447 6376.99390 6353.93837 0.00016
1.29606 6373.55630 6353.21407 0.00016
1.29764 6374.53260 6352.70087 0.00016
1.29923 6376.84460 6352.35590 0.00016
1.30082 6377.65540 6352.16961 0.00016
1.30240 6376.49540 6352.10687 0.00016
1.30399 6378.59040 6352.13535 0.00016
1.30558 6381.75210 6352.24551 0.00016
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