# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_kanov5
_database_code_depnum_ccdc_archive 'CCDC 2382714'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru
_audit_creation_method           'Modified TOPAS output'

_chemical_name_systematic        
1,4-dihydro[1,2,3]triazolo[4,5-d][1,2,3]triazole
_chemical_formula_moiety         'C2 H2 N6'
_chemical_formula_sum            'C2 H2 N6'
_chemical_formula_weight         110.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   3.59786(13)
_cell_length_b                   11.9961(4)
_cell_length_c                   4.7679(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.2851(6)
_cell_angle_gamma                90
_cell_volume                     198.505(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298

_exptl_crystal_description       powder

_exptl_crystal_density_method    'Micromeritics AccuPyc II 1340 gas pycnometer'
_exptl_crystal_density_meas      1.84
_exptl_crystal_density_meas_temp 298

_exptl_crystal_density_diffrn    1.842
_exptl_absorpt_coefficient_mu    1.225
_exptl_crystal_F_000             112

_diffrn_radiation_wavelength     1.540596

_pd_spec_mounting                
; 
powder packed between two mylar films
;

_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     round
_pd_char_colour                  white


_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  34.1
 t =  0.2
;

#===============================================================================

# 7. EXPERIMENTAL DATA (leave as is)


_exptl_special_details           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  
;
Ge 111
;
_diffrn_ambient_temperature      298
_diffrn_source                   
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_diffrn_measurement_device_type  
;
Bruker D8 Advance Vario
;
_diffrn_detector                 
;
1D linear
;
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_pd_meas_scan_method             cont

_computing_data_collection       
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_cell_refinement       
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_reduction        
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution    
;
FOX 2022.1 (Favre-Nicolin, Cerny, 2002)
;
_computing_structure_refinement  
;
TOPAS 5 (Coelho, 2003; Bruker, 2009)
;
_computing_publication_material  
;
PLATON (Spek, 2003)
;


_pd_meas_number_of_points        9138
_pd_meas_2theta_range_min        6.200000
_pd_meas_2theta_range_max        90.442496
_pd_meas_2theta_range_inc        0.009220

#===============================================================================

# 8. REFINEMENT DATA (fill in the blanks, here PLATON will not help)

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     pseudo-Voigt

_pd_proc_ls_background_function  
;
18th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr     
;

4th order hkl dependent symmetrized spherical harmonics series (Jarvinen 1993).

The coefficients used were:

y00   1.000
y20  -0.076(30) 
y22m  0.445(85) 
y22p -0.051(11) 
y40  -0.028(14) 
y42m  0.105(13) 
y42  -0.180(15) 
y44m  0.048(14) 
y44p  0.071(41) 
;

_pd_proc_ls_prof_R_factor        0.02837
_pd_proc_ls_prof_wR_factor       0.04113
_pd_proc_ls_prof_wR_expected     0.01142
_refine_ls_goodness_of_fit_all   3.602
_refine_ls_R_I_factor            0.00889

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_parameters     74
_refine_ls_number_restraints     15
_refine_ls_number_constraints    0

_pd_proc_2theta_range_min        6.200000
_pd_proc_2theta_range_max        90.442496
_pd_proc_2theta_range_inc        0.009220
_pd_proc_wavelength              1.540596

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N Uiso 0.6407(8) 0.12130(14) 0.6671(4) 1.000 0.020(2) . . . .
N2 N Uiso 0.4211(7) 0.16895(16) 0.4145(4) 1.000 0.022(2) . . . .
N3 N Uiso 0.2526(6) 0.09069(13) 0.2297(4) 1.000 0.020(2) . . . .
C3A C Uiso 0.6219(6) 0.0087(2) 0.6356(3) 1.000 0.013(2) . . . .
H1 H Uiso 0.7887 0.17509 0.8224 1.000 0.026 . . . .

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 N2 1.378(3) . . yes
N1 C3A 1.359(3) . . yes
N2 N3 1.321(3) . . yes
N3 C3A 1.373(3) . 3_656 yes
N1 H1 1.020 . . no
C3A C3A 1.374(2) . 3_656 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
N2 N1 C3A 108.38(17) . . . yes
N1 N2 N3 110.17(17) . . . yes
N2 N3 C3A 105.59(17) . . 3_656 yes
N2 N1 H1 116.19 . . . no
C3A N1 H1 135.3 . . . no
N3 C3A C3A 111.0(2) 3_656 . 3_656 yes
N1 C3A N3 144.19(17) . . 3_656 yes
N1 C3A C3A 104.83(19) . . 3_656 yes

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
C3A N1 N2 N3 2.5(3) . . . . no
N2 N1 C3A N3 179.3(3) . . . 3_656 no
N2 N1 C3A C3A -1.9(3) . . . 3_656 no
N1 N2 N3 C3A -2.0(3) . . . 3_656 no
N2 N3 C3A C3A 0.8(3) . . 3_656 . no
N2 N3 C3A N1 -178.1(3) . . 3_656 3_656 no
N1 C3A C3A N3 0.7(3) . . 3_656 . no
N1 C3A C3A N1 -180.0(2) . . 3_656 3_656 no
N3 C3A C3A N3 180.00(19) 3_656 . 3_656 . 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)
#
N1 H1 N3 1.020 2.424 3.011(3) 115 1_656 yes
N1 H1 N2 1.020 1.952 2.848(3) 145 4_555 yes

loop_
_pd_meas_angle_2theta
_pd_meas_counts_total
6.19999981 21936
6.20921974 21666
6.21843967 21474
6.2276596 21715
6.23687953 21895
6.24609946 21929
6.25531939 21753
6.26453932 21622
6.27375925 22037
6.28297918 21937
6.29219911 21491
6.30141904 21451
6.31063896 21580
6.31985889 21584
6.32907882 21698
6.33829875 21491
6.34751868 21590
6.35673861 21436
6.36595854 21624
6.37517847 21311
6.3843984 21329
6.39361833 21231
6.40283826 21507
6.41205819 21304
6.42127812 21290
6.43049805 21162
6.43971798 21339
6.44893791 21297
6.45815784 21456
6.46737777 20993
6.4765977 21063
6.48581763 21178
6.49503756 21240
6.50425749 21130
6.51347742 20977
6.52269734 21050
6.53191727 20701
6.5411372 20981
6.55035713 20919
6.55957706 20861
6.56879699 20967
6.57801692 21007
6.58723685 20661
6.59645678 20921
6.60567671 20853
6.61489664 20592
6.62411657 20858
6.6333365 20892
6.64255643 21025
6.65177636 20540
6.66099629 20760
6.67021622 20398
6.67943615 20806
6.68865608 20575
6.69787601 20589
6.70709594 20825
6.71631587 20468
6.7255358 20492
6.73475573 20608
6.74397565 20507
6.75319558 20111
6.76241551 20443
6.77163544 20392
6.78085537 20264
6.7900753 20233
6.79929523 20474
6.80851516 20220
6.81773509 20149
6.82695502 20453
6.83617495 20183
6.84539488 20088
6.85461481 20234
6.86383474 20012
6.87305467 20167
6.8822746 20083
6.89149453 20240
6.90071446 20050
6.90993439 20243
6.91915432 20024
6.92837425 19688
6.93759418 20127
6.94681411 20068
6.95603403 19887
6.96525396 19811
6.97447389 19782
6.98369382 19646
6.99291375 19960
7.00213368 19819
7.01135361 19695
7.02057354 19736
7.02979347 20131
7.0390134 19991
7.04823333 19581
7.05745326 19542
7.06667319 19891
7.07589312 19744
7.08511305 19887
7.09433298 19616
7.10355291 19939
7.11277284 19544
7.12199277 19657
7.1312127 19522
7.14043263 19717
7.14965256 19579
7.15887249 19554
7.16809241 19468
7.17731234 19567
7.18653227 19452
7.1957522 19451
7.20497213 19411
7.21419206 19493
7.22341199 19348
7.23263192 19296
7.24185185 19294
7.25107178 19447
7.26029171 19352
7.26951164 19192
7.27873157 19111
7.2879515 19067
7.29717143 19305
7.30639136 19289
7.31561129 18983
7.32483122 18937
7.33405115 18949
7.34327108 19036
7.35249101 19423
7.36171094 19093
7.37093087 19036
7.3801508 19057
7.38937072 19186
7.39859065 19119
7.40781058 18919
7.41703051 18808
7.42625044 18790
7.43547037 19073
7.4446903 18982
7.45391023 18890
7.46313016 18905
7.47235009 18736
7.48157002 18577
7.49078995 18859
7.50000988 18630
7.50922981 18731
7.51844974 18741
7.52766967 18709
7.5368896 18773
7.54610953 18735
7.55532946 18639
7.56454939 18840
7.57376932 18484
7.58298925 18834
7.59220918 18552
7.6014291 18596
7.61064903 18522
7.61986896 18499
7.62908889 18572
7.63830882 18391
7.64752875 18672
7.65674868 18189
7.66596861 18545
7.67518854 18319
7.68440847 18182
7.6936284 18402
7.70284833 18391
7.71206826 18475
7.72128819 18261
7.73050812 18257
7.73972805 18333
7.74894798 18146
7.75816791 18439
7.76738784 18486
7.77660777 18268
7.7858277 18381
7.79504763 18329
7.80426756 18318
7.81348748 18394
7.82270741 18111
7.83192734 18484
7.84114727 18112
7.8503672 17996
7.85958713 17933
7.86880706 18220
7.87802699 18061
7.88724692 18331
7.89646685 17962
7.90568678 18041
7.91490671 17793
7.92412664 18023
7.93334657 18073
7.9425665 17976
7.95178643 17782
7.96100636 17736
7.97022629 17819
7.97944622 17872
7.98866615 18143
7.99788608 17753
8.00710601 17956
8.01632594 17660
8.02554587 17786
8.03476579 17685
8.04398572 17692
8.05320565 17661
8.06242558 17662
8.07164551 17883
8.08086544 17607
8.09008537 17646
8.0993053 17483
8.10852523 17874
8.11774516 17610
8.12696509 17772
8.13618502 17713
8.14540495 17585
8.15462488 17378
8.16384481 17352
8.17306474 17484
8.18228467 17478
8.1915046 17670
8.20072453 17472
8.20994446 17392
8.21916439 17269
8.22838432 17431
8.23760425 17549
8.24682417 17371
8.2560441 17306
8.26526403 17492
8.27448396 17365
8.28370389 17441
8.29292382 17341
8.30214375 17589
8.31136368 17283
8.32058361 17343
8.32980354 17421
8.33902347 17205
8.3482434 17194
8.35746333 17244
8.36668326 17513
8.37590319 17085
8.38512312 17060
8.39434305 17117
8.40356298 17169
8.41278291 16962
8.42200284 17153
8.43122277 16911
8.4404427 17199
8.44966263 17051
8.45888255 17065
8.46810248 16972
8.47732241 17306
8.48654234 17169
8.49576227 16697
8.5049822 17122
8.51420213 17024
8.52342206 16851
8.53264199 16961
8.54186192 17057
8.55108185 16813
8.56030178 16893
8.56952171 16763
8.57874164 16635
8.58796157 16765
8.5971815 17167
8.60640143 16894
8.61562136 16769
8.62484129 16705
8.63406122 16702
8.64328115 16578
8.65250108 16839
8.66172101 16736
8.67094094 16908
8.68016086 16787
8.68938079 16565
8.69860072 16713
8.70782065 16694
8.71704058 16735
8.72626051 16728
8.73548044 16626
8.74470037 16604
8.7539203 16596
8.76314023 16648
8.77236016 16581
8.78158009 16477
8.79080002 16233
8.80001995 16577
8.80923988 16687
8.81845981 16683
8.82767974 16396
8.83689967 16522
8.8461196 16596
8.85533953 16445
8.86455946 16620
8.87377939 16371
8.88299932 16471
8.89221924 16816
8.90143917 16481
8.9106591 16613
8.91987903 16433
8.92909896 16140
8.93831889 16230
8.94753882 16137
8.95675875 16156
8.96597868 16240
8.97519861 16140
8.98441854 16068
8.99363847 16416
9.0028584 16133
9.01207833 16231
9.02129826 16393
9.03051819 16102
9.03973812 16311
9.04895805 16155
9.05817798 16298
9.06739791 15997
9.07661784 16148
9.08583777 16212
9.0950577 16062
9.10427762 16096
9.11349755 16164
9.12271748 16088
9.13193741 16030
9.14115734 16289
9.15037727 15605
9.1595972 16007
9.16881713 15708
9.17803706 15988
9.18725699 15874
9.19647692 15879
9.20569685 15770
9.21491678 15944
9.22413671 15931
9.23335664 15955
9.24257657 15820
9.2517965 15922
9.26101643 15543
9.27023636 15949
9.27945629 15736
9.28867622 15778
9.29789615 15883
9.30711608 15737
9.316336 15695
9.32555593 15726
9.33477586 15882
9.34399579 15700
9.35321572 15668
9.36243565 15645
9.37165558 15786
9.38087551 15547
9.39009544 15539
9.39931537 15467
9.4085353 15581
9.41775523 15620
9.42697516 15573
9.43619509 15785
9.44541502 15495
9.45463495 15670
9.46385488 15596
9.47307481 15580
9.48229474 15520
9.49151467 15554
9.5007346 15103
9.50995453 15558
9.51917446 15405
9.52839439 15432
9.53761431 15394
9.54683424 15502
9.55605417 15348
9.5652741 15449
9.57449403 15446
9.58371396 15580
9.59293389 15328
9.60215382 15329
9.61137375 15279
9.62059368 15379
9.62981361 15392
9.63903354 15101
9.64825347 15468
9.6574734 15255
9.66669333 15384
9.67591326 15385
9.68513319 15313
9.69435312 15127
9.70357305 15528
9.71279298 15317
9.72201291 15155
9.73123284 15278
9.74045277 15142
9.74967269 15304
9.75889262 15277
9.76811255 15421
9.77733248 15026
9.78655241 15196
9.79577234 14904
9.80499227 14945
9.8142122 14896
9.82343213 15123
9.83265206 15183
9.84187199 15066
9.85109192 15357
9.86031185 14749
9.86953178 14997
9.87875171 15156
9.88797164 14922
9.89719157 14892
9.9064115 15079
9.91563143 14840
9.92485136 14965
9.93407129 15003
9.94329122 14778
9.95251115 14887
9.96173107 14918
9.970951 14765
9.98017093 14675
9.98939086 14740
9.99861079 14693
10.0078307 14876
10.0170507 14448
10.0262706 14656
10.0354905 14647
10.0447104 14822
10.0539304 14703
10.0631503 14752
10.0723702 14791
10.0815902 14849
10.0908101 14696
10.10003 14614
10.1092499 14695
10.1184699 14684
10.1276898 14844
10.1369097 14884
10.1461297 14669
10.1553496 14771
10.1645695 14419
10.1737895 14524
10.1830094 14814
10.1922293 14429
10.2014492 14787
10.2106692 14668
10.2198891 14587
10.229109 14435
10.238329 14524
10.2475489 14688
10.2567688 14546
10.2659888 14491
10.2752087 14723
10.2844286 14537
10.2936485 14532
10.3028685 14524
10.3120884 14521
10.3213083 14362
10.3305283 14330
10.3397482 14626
10.3489681 14273
10.358188 14547
10.367408 14532
10.3766279 14237
10.3858478 14305
10.3950678 14437
10.4042877 14187
10.4135076 14505
10.4227276 14396
10.4319475 14019
10.4411674 14384
10.4503873 14381
10.4596073 14273
10.4688272 14451
10.4780471 14340
10.4872671 14346
10.496487 14446
10.5057069 14352
10.5149268 14357
10.5241468 13993
10.5333667 14260
10.5425866 14068
10.5518066 14161
10.5610265 14259
10.5702464 14140
10.5794664 13941
10.5886863 14125
10.5979062 14223
10.6071261 13721
10.6163461 14235
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86.0538098 2915
86.0630298 2930
86.0722497 2907
86.0814696 2765
86.0906895 2864
86.0999095 2814
86.1091294 2724
86.1183493 2946
86.1275693 2808
86.1367892 2802
86.1460091 2877
86.155229 2825
86.164449 2677
86.1736689 2797
86.1828888 2701
86.1921088 2742
86.2013287 2684
86.2105486 2637
86.2197686 2721
86.2289885 2632
86.2382084 2649
86.2474283 2751
86.2566483 2648
86.2658682 2504
86.2750881 2595
86.2843081 2528
86.293528 2616
86.3027479 2661
86.3119679 2574
86.3211878 2666
86.3304077 2624
86.3396276 2574
86.3488476 2615
86.3580675 2647
86.3672874 2609
86.3765074 2646
86.3857273 2616
86.3949472 2698
86.4041671 2550
86.4133871 2544
86.422607 2561
86.4318269 2598
86.4410469 2573
86.4502668 2521
86.4594867 2641
86.4687067 2570
86.4779266 2545
86.4871465 2545
86.4963664 2560
86.5055864 2565
86.5148063 2528
86.5240262 2596
86.5332462 2595
86.5424661 2469
86.551686 2523
86.560906 2576
86.5701259 2532
86.5793458 2620
86.5885657 2542
86.5977857 2551
86.6070056 2529
86.6162255 2512
86.6254455 2453
86.6346654 2492
86.6438853 2443
86.6531052 2461
86.6623252 2512
86.6715451 2441
86.680765 2542
86.689985 2497
86.6992049 2501
86.7084248 2482
86.7176448 2479
86.7268647 2477
86.7360846 2478
86.7453045 2458
86.7545245 2391
86.7637444 2385
86.7729643 2372
86.7821843 2411
86.7914042 2419
86.8006241 2397
86.809844 2421
86.819064 2365
86.8282839 2375
86.8375038 2210
86.8467238 2402
86.8559437 2331
86.8651636 2347
86.8743836 2492
86.8836035 2429
86.8928234 2406
86.9020433 2387
86.9112633 2315
86.9204832 2338
86.9297031 2406
86.9389231 2456
86.948143 2275
86.9573629 2329
86.9665829 2404
86.9758028 2412
86.9850227 2321
86.9942426 2402
87.0034626 2279
87.0126825 2302
87.0219024 2352
87.0311224 2298
87.0403423 2335
87.0495622 2338
87.0587821 2302
87.0680021 2443
87.077222 2329
87.0864419 2362
87.0956619 2280
87.1048818 2395
87.1141017 2432
87.1233217 2384
87.1325416 2323
87.1417615 2321
87.1509814 2353
87.1602014 2333
87.1694213 2320
87.1786412 2263
87.1878612 2398
87.1970811 2378
87.206301 2257
87.215521 2312
87.2247409 2346
87.2339608 2320
87.2431807 2347
87.2524007 2246
87.2616206 2318
87.2708405 2306
87.2800605 2295
87.2892804 2310
87.2985003 2363
87.3077202 2348
87.3169402 2353
87.3261601 2343
87.33538 2404
87.3446 2324
87.3538199 2388
87.3630398 2335
87.3722598 2339
87.3814797 2362
87.3906996 2324
87.3999195 2335
87.4091395 2353
87.4183594 2325
87.4275793 2364
87.4367993 2400
87.4460192 2390
87.4552391 2328
87.464459 2339
87.473679 2368
87.4828989 2415
87.4921188 2339
87.5013388 2410
87.5105587 2358
87.5197786 2335
87.5289986 2367
87.5382185 2456
87.5474384 2323
87.5566583 2364
87.5658783 2318
87.5750982 2339
87.5843181 2370
87.5935381 2379
87.602758 2360
87.6119779 2485
87.6211979 2332
87.6304178 2306
87.6396377 2327
87.6488576 2348
87.6580776 2328
87.6672975 2337
87.6765174 2394
87.6857374 2404
87.6949573 2353
87.7041772 2243
87.7133971 2323
87.7226171 2497
87.731837 2345
87.7410569 2378
87.7502769 2418
87.7594968 2377
87.7687167 2398
87.7779367 2396
87.7871566 2420
87.7963765 2325
87.8055964 2352
87.8148164 2437
87.8240363 2457
87.8332562 2367
87.8424762 2341
87.8516961 2368
87.860916 2343
87.8701359 2252
87.8793559 2455
87.8885758 2450
87.8977957 2384
87.9070157 2391
87.9162356 2306
87.9254555 2444
87.9346755 2354
87.9438954 2441
87.9531153 2445
87.9623352 2435
87.9715552 2512
87.9807751 2412
87.989995 2361
87.999215 2399
88.0084349 2365
88.0176548 2433
88.0268748 2520
88.0360947 2425
88.0453146 2414
88.0545345 2529
88.0637545 2413
88.0729744 2487
88.0821943 2546
88.0914143 2507
88.1006342 2482
88.1098541 2551
88.119074 2528
88.128294 2517
88.1375139 2647
88.1467338 2620
88.1559538 2500
88.1651737 2634
88.1743936 2625
88.1836136 2573
88.1928335 2600
88.2020534 2772
88.2112733 2620
88.2204933 2704
88.2297132 2691
88.2389331 2792
88.2481531 2782
88.257373 2787
88.2665929 2845
88.2758129 2727
88.2850328 2809
88.2942527 2736
88.3034726 2766
88.3126926 2794
88.3219125 2859
88.3311324 2809
88.3403524 2813
88.3495723 2793
88.3587922 2692
88.3680121 2784
88.3772321 2787
88.386452 2783
88.3956719 2814
88.4048919 2765
88.4141118 2724
88.4233317 2703
88.4325517 2746
88.4417716 2630
88.4509915 2674
88.4602114 2624
88.4694314 2649
88.4786513 2745
88.4878712 2708
88.4970912 2752
88.5063111 2732
88.515531 2656
88.5247509 2669
88.5339709 2654
88.5431908 2666
88.5524107 2702
88.5616307 2617
88.5708506 2640
88.5800705 2541
88.5892905 2588
88.5985104 2543
88.6077303 2561
88.6169502 2552
88.6261702 2592
88.6353901 2575
88.64461 2636
88.65383 2593
88.6630499 2635
88.6722698 2639
88.6814898 2576
88.6907097 2636
88.6999296 2660
88.7091495 2563
88.7183695 2650
88.7275894 2627
88.7368093 2641
88.7460293 2656
88.7552492 2594
88.7644691 2634
88.773689 2641
88.782909 2619
88.7921289 2696
88.8013488 2656
88.8105688 2688
88.8197887 2688
88.8290086 2636
88.8382286 2744
88.8474485 2731
88.8566684 2572
88.8658883 2727
88.8751083 2654
88.8843282 2643
88.8935481 2653
88.9027681 2660
88.911988 2530
88.9212079 2646
88.9304279 2640
88.9396478 2546
88.9488677 2634
88.9580876 2559
88.9673076 2489
88.9765275 2669
88.9857474 2614
88.9949674 2544
89.0041873 2552
89.0134072 2413
89.0226271 2510
89.0318471 2501
89.041067 2497
89.0502869 2491
89.0595069 2439
89.0687268 2523
89.0779467 2524
89.0871667 2488
89.0963866 2521
89.1056065 2481
89.1148264 2495
89.1240464 2554
89.1332663 2472
89.1424862 2446
89.1517062 2485
89.1609261 2336
89.170146 2320
89.1793659 2453
89.1885859 2481
89.1978058 2330
89.2070257 2439
89.2162457 2385
89.2254656 2455
89.2346855 2273
89.2439055 2444
89.2531254 2453
89.2623453 2398
89.2715652 2403
89.2807852 2422
89.2900051 2384
89.299225 2377
89.308445 2406
89.3176649 2478
89.3268848 2518
89.3361048 2380
89.3453247 2436
89.3545446 2420
89.3637645 2371
89.3729845 2392
89.3822044 2384
89.3914243 2487
89.4006443 2410
89.4098642 2415
89.4190841 2427
89.428304 2397
89.437524 2331
89.4467439 2446
89.4559638 2350
89.4651838 2273
89.4744037 2362
89.4836236 2263
89.4928436 2423
89.5020635 2392
89.5112834 2516
89.5205033 2353
89.5297233 2386
89.5389432 2400
89.5481631 2345
89.5573831 2411
89.566603 2408
89.5758229 2421
89.5850428 2359
89.5942628 2390
89.6034827 2362
89.6127026 2389
89.6219226 2330
89.6311425 2467
89.6403624 2389
89.6495824 2327
89.6588023 2339
89.6680222 2427
89.6772421 2448
89.6864621 2358
89.695682 2438
89.7049019 2313
89.7141219 2338
89.7233418 2398
89.7325617 2397
89.7417817 2407
89.7510016 2298
89.7602215 2376
89.7694414 2366
89.7786614 2390
89.7878813 2320
89.7971012 2294
89.8063212 2374
89.8155411 2297
89.824761 2323
89.8339809 2394
89.8432009 2378
89.8524208 2361
89.8616407 2360
89.8708607 2394
89.8800806 2356
89.8893005 2312
89.8985205 2372
89.9077404 2478
89.9169603 2261
89.9261802 2396
89.9354002 2360
89.9446201 2432
89.95384 2383
89.96306 2436
89.9722799 2291
89.9814998 2337
89.9907198 2384
89.9999397 2337
90.0091596 2337
90.0183795 2292
90.0275995 2477
90.0368194 2333
90.0460393 2379
90.0552593 2347
90.0644792 2379
90.0736991 2403
90.082919 2363
90.092139 2340
90.1013589 2404
90.1105788 2401
90.1197988 2329
90.1290187 2410
90.1382386 2407
90.1474586 2361
90.1566785 2407
90.1658984 2345
90.1751183 2380
90.1843383 2382
90.1935582 2455
90.2027781 2387
90.2119981 2400
90.221218 2390
90.2304379 2408
90.2396578 2434
90.2488778 2417
90.2580977 2469
90.2673176 2445
90.2765376 2343
90.2857575 2417
90.2949774 2368
90.3041974 2489
90.3134173 2444
90.3226372 2440
90.3318571 2469
90.3410771 2455
90.350297 2458
90.3595169 2423
90.3687369 2483
90.3779568 2277
90.3871767 2423
90.3963967 2571
90.4056166 2508
90.4148365 2383
90.4240564 2504
90.4332764 2490
90.4424963 2479


_refine_special_details          
'The structure is solved and refined from powder XRD data.'
####################################################################### 
# 
# 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_eae0363
_database_code_depnum_ccdc_archive 'CCDC 2382722'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N6'
_chemical_formula_sum            'C4 H6 N6'
_chemical_formula_weight         138.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.1132(6)
_cell_length_b                   6.0633(8)
_cell_length_c                   6.1413(8)
_cell_angle_alpha                92.207(5)
_cell_angle_beta                 96.659(5)
_cell_angle_gamma                100.975(5)
_cell_volume                     149.06(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    722
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      30.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             72
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quest diffractometer'
_diffrn_detector_type            'Bruker PHOTON III CPAD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2152
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.346
_diffrn_reflns_theta_max         30.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             860
_reflns_number_gt                716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         860
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7127(2) 0.61699(17) 0.30442(16) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.7130(3) 0.40118(18) 0.23508(17) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.5531(3) 0.25730(18) 0.36334(17) 0.0181(3) Uani 1 1 d . . . . .
C3A C 0.4522(3) 0.38846(19) 0.51637(18) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.8759(3) 0.8044(2) 0.1904(2) 0.0188(3) Uani 1 1 d . . . . .
H4A H 0.713534 0.896286 0.139605 0.028 Uiso 1 1 calc R U . . .
H4B H 0.966344 0.746540 0.063883 0.028 Uiso 1 1 calc R U . . .
H4C H 1.057945 0.896737 0.290670 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3A 1.3561(15) 2_666 ?
N1 N2 1.3608(15) . ?
N1 C4 1.4535(15) . ?
N2 N3 1.3299(14) . ?
N3 C3A 1.3590(16) . ?
C3A C3A 1.364(2) 2_666 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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_3
_geom_angle_publ_flag
C3A N1 N2 108.13(10) 2_666 . ?
C3A N1 C4 131.37(11) 2_666 . ?
N2 N1 C4 120.50(10) . . ?
N3 N2 N1 110.52(10) . . ?
N2 N3 C3A 104.98(10) . . ?
N1 C3A N3 143.63(11) 2_666 . ?
N1 C3A C3A 105.02(13) 2_666 2_666 ?
N3 C3A C3A 111.35(13) . 2_666 ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
C3A N1 N2 N3 0.19(12) 2_666 . . . ?
C4 N1 N2 N3 179.45(9) . . . . ?
N1 N2 N3 C3A -0.15(12) . . . . ?
N2 N3 C3A N1 -179.86(15) . . . 2_666 ?
N2 N3 C3A C3A 0.06(15) . . . 2_666 ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_eae0311
_database_code_depnum_ccdc_archive 'CCDC 2382726'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N6'
_chemical_formula_sum            'C4 H6 N6'
_chemical_formula_weight         138.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   3.8790(3)
_cell_length_b                   6.2602(5)
_cell_length_c                   12.9022(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.274(2)
_cell_angle_gamma                90
_cell_volume                     310.05(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2927
_cell_measurement_theta_min      5.79
_cell_measurement_theta_max      36.35

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quest diffractometer'
_diffrn_detector_type            'Bruker PHOTON III CPAD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4193
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.322
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_full        29.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             905
_reflns_number_gt                868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.1220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         905
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4250(2) 0.43486(13) 0.36934(6) 0.0187(2) Uani 1 1 d . . . . .
N2 N 0.6165(2) 0.26845(13) 0.40994(6) 0.0169(2) Uani 1 1 d . . . . .
N3 N 0.7269(2) 0.26335(13) 0.51319(7) 0.0186(2) Uani 1 1 d . . . . .
C3A C 0.5906(2) 0.44844(15) 0.54312(7) 0.0160(2) Uani 1 1 d . . . . .
C4 C 0.7074(3) 0.09792(16) 0.34169(8) 0.0211(2) Uani 1 1 d . . . . .
H4A H 0.816366 -0.019956 0.384456 0.032 Uiso 0.64(14) 1 calc R U P A 1
H4B H 0.870815 0.152766 0.296817 0.032 Uiso 0.64(14) 1 calc R U P A 1
H4C H 0.496219 0.046420 0.297974 0.032 Uiso 0.64(14) 1 calc R U P A 1
H4E H 0.781688 0.160289 0.278834 0.032 Uiso 0.36(14) 1 calc R U P A 2
H4D H 0.503916 0.006416 0.321416 0.032 Uiso 0.36(14) 1 calc R U P A 2
H4F H 0.897797 0.012525 0.378996 0.032 Uiso 0.36(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.3414(11) . ?
N1 C3A 1.3538(12) 3_666 ?
N2 N3 1.3398(11) . ?
N2 C4 1.4591(12) . ?
N3 C3A 1.3528(12) . ?
C3A C3A 1.3870(17) 3_666 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4F 0.9800 . ?

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_3
_geom_angle_publ_flag
N2 N1 C3A 100.48(8) . 3_666 ?
N3 N2 N1 119.12(8) . . ?
N3 N2 C4 120.80(8) . . ?
N1 N2 C4 120.06(8) . . ?
N2 N3 C3A 100.44(7) . . ?
N3 C3A N1 140.05(9) . 3_666 ?
N3 C3A C3A 110.09(10) . 3_666 ?
N1 C3A C3A 109.87(10) 3_666 3_666 ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C4 H4E 109.5 . . ?
N2 C4 H4D 109.5 . . ?
H4E C4 H4D 109.5 . . ?
N2 C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
H4D C4 H4F 109.5 . . ?

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
C3A N1 N2 N3 -0.03(11) 3_666 . . . ?
C3A N1 N2 C4 -178.91(8) 3_666 . . . ?
N1 N2 N3 C3A 0.05(11) . . . . ?
C4 N2 N3 C3A 178.92(8) . . . . ?
N2 N3 C3A N1 180.00(12) . . . 3_666 ?
N2 N3 C3A C3A -0.05(12) . . . 3_666 ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_a1667
_database_code_depnum_ccdc_archive 'CCDC 2382724'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H2 N6 O'
_chemical_formula_sum            'C3 H2 N6 O'
_chemical_formula_weight         138.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   3.6557(5)
_cell_length_b                   10.3968(14)
_cell_length_c                   13.7717(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     523.43(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2143
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker PHOTON II CPAD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6619
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.455
_diffrn_reflns_theta_max         30.125
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1541
_reflns_number_gt                1345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.634
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1541
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9642(4) 0.62441(11) 0.49166(8) 0.0156(3) Uani 1 1 d . . . . .
N1 N 0.5510(5) 0.40316(13) 0.27444(9) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.4438(5) 0.28684(13) 0.31017(10) 0.0164(3) Uani 1 1 d . . . . .
N3 N 0.4269(4) 0.28410(13) 0.40525(10) 0.0150(3) Uani 1 1 d . . . . .
N6 N 0.5069(4) 0.43562(12) 0.52891(10) 0.0127(3) Uani 1 1 d . . . . .
N7 N 0.4755(5) 0.45510(13) 0.60717(9) 0.0180(3) Uani 1 1 d . . . . .
N8 N 0.7151(4) 0.60627(13) 0.34151(11) 0.0138(3) Uani 1 1 d . . . . .
H8 H 0.667(8) 0.644(2) 0.2875(16) 0.031(7) Uiso 1 1 d . . . . .
C4 C 0.5286(5) 0.40464(14) 0.43329(11) 0.0120(3) Uani 1 1 d . . . . .
C5 C 0.6055(5) 0.47949(15) 0.35110(12) 0.0123(3) Uani 1 1 d . . . . .
C9 C 0.8919(5) 0.67088(15) 0.41301(12) 0.0132(3) Uani 1 1 d . . . . .
H9 H 0.948(7) 0.7594(17) 0.3925(12) 0.011(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.215(2) . ?
N1 C5 1.336(2) . ?
N1 N2 1.363(2) . ?
N2 N3 1.3111(18) . ?
N3 C4 1.363(2) . ?
N6 N7 1.1027(18) . ?
N6 C4 1.3580(19) . ?
N8 C9 1.356(2) . ?
N8 C5 1.384(2) . ?
N8 H8 0.86(2) . ?
C4 C5 1.402(2) . ?
C9 H9 0.984(18) . ?

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_3
_geom_angle_publ_flag
C5 N1 N2 106.54(13) . . ?
N3 N2 N1 113.16(13) . . ?
N2 N3 C4 104.48(13) . . ?
N7 N6 C4 175.95(17) . . ?
C9 N8 C5 122.72(14) . . ?
C9 N8 H8 120.0(16) . . ?
C5 N8 H8 117.3(16) . . ?
N6 C4 N3 118.48(14) . . ?
N6 C4 C5 131.52(14) . . ?
N3 C4 C5 109.65(13) . . ?
N1 C5 N8 122.25(15) . . ?
N1 C5 C4 106.17(14) . . ?
N8 C5 C4 131.58(15) . . ?
O1 C9 N8 123.65(15) . . ?
O1 C9 H9 125.6(11) . . ?
N8 C9 H9 110.8(11) . . ?

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
C5 N1 N2 N3 -0.1(2) . . . . ?
N1 N2 N3 C4 -0.1(2) . . . . ?
N2 N3 C4 N6 174.22(16) . . . . ?
N2 N3 C4 C5 0.2(2) . . . . ?
N2 N1 C5 N8 -179.56(17) . . . . ?
N2 N1 C5 C4 0.20(19) . . . . ?
C9 N8 C5 N1 -156.22(17) . . . . ?
C9 N8 C5 C4 24.1(3) . . . . ?
N6 C4 C5 N1 -173.2(2) . . . . ?
N3 C4 C5 N1 -0.26(19) . . . . ?
N6 C4 C5 N8 6.5(3) . . . . ?
N3 C4 C5 N8 179.47(18) . . . . ?
C5 N8 C9 O1 -1.2(3) . . . . ?

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
N8 H8 N2 0.86(2) 2.04(2) 2.8681(19) 160(2) 3_655 yes

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_a1680
_database_code_depnum_ccdc_archive 'CCDC 2382723'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H27 N6, Cl O4'
_chemical_formula_sum            'C14 H27 Cl N6 O4'
_chemical_formula_weight         378.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.1984(9)
_cell_length_b                   13.0426(11)
_cell_length_c                   14.4939(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1927.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    194
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      18.08

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker PHOTON II CPAD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25453
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5619
_reflns_number_gt                4521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5619
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.69780(6) 0.38211(4) 0.26984(4) 0.02891(15) Uani 1 1 d . . . . .
O1 O 0.5572(2) 0.3826(2) 0.27475(16) 0.0656(7) Uani 1 1 d . . . . .
O2 O 0.7463(3) 0.47832(16) 0.3007(2) 0.0742(8) Uani 1 1 d . . . . .
O3 O 0.7354(2) 0.3639(2) 0.17630(14) 0.0617(7) Uani 1 1 d . . . . .
O4 O 0.7462(2) 0.30274(15) 0.32766(15) 0.0562(6) Uani 1 1 d . . . . .
N1 N 0.58349(17) 0.65084(14) 0.17030(13) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.64843(17) 0.68573(14) 0.24265(13) 0.0219(4) Uani 1 1 d . . . . .
N3 N 0.57365(18) 0.67365(14) 0.31701(13) 0.0192(4) Uani 1 1 d . . . . .
C3A C 0.4562(2) 0.63243(16) 0.29110(15) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.33888(17) 0.60171(14) 0.32378(13) 0.0219(4) Uani 1 1 d . . . . .
N5 N 0.28275(17) 0.57028(14) 0.24548(13) 0.0223(4) Uani 1 1 d . . . . .
N6 N 0.35030(18) 0.57685(14) 0.16570(13) 0.0218(4) Uani 1 1 d . . . . .
C6A C 0.4622(2) 0.61732(17) 0.19775(15) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.6415(2) 0.65613(18) 0.07537(16) 0.0242(5) Uani 1 1 d . . . . .
C8 C 0.5859(3) 0.5675(3) 0.0221(2) 0.0624(11) Uani 1 1 d . . . . .
H8A H 0.490980 0.576459 0.015296 0.094 Uiso 1 1 calc R U . . .
H8B H 0.603675 0.503556 0.055292 0.094 Uiso 1 1 calc R U . . .
H8C H 0.626764 0.564728 -0.039033 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6035(4) 0.7590(3) 0.0358(2) 0.0710(13) Uani 1 1 d . . . . .
H9A H 0.507770 0.764333 0.033278 0.106 Uiso 1 1 calc R U . . .
H9B H 0.639666 0.765668 -0.026529 0.106 Uiso 1 1 calc R U . . .
H9C H 0.638587 0.813669 0.075083 0.106 Uiso 1 1 calc R U . . .
C10 C 0.7884(3) 0.6447(3) 0.0828(2) 0.0477(8) Uani 1 1 d . . . . .
H10A H 0.809245 0.580491 0.114783 0.072 Uiso 1 1 calc R U . . .
H10B H 0.824531 0.702567 0.117611 0.072 Uiso 1 1 calc R U . . .
H10C H 0.826881 0.643492 0.020851 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6207(2) 0.70682(18) 0.41004(15) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.5608(2) 0.6331(2) 0.47919(17) 0.0331(6) Uani 1 1 d . . . . .
H12A H 0.585858 0.562708 0.463310 0.050 Uiso 1 1 calc R U . . .
H12B H 0.465066 0.639380 0.477703 0.050 Uiso 1 1 calc R U . . .
H12C H 0.592771 0.649485 0.541219 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5728(3) 0.81628(19) 0.42494(18) 0.0304(5) Uani 1 1 d . . . . .
H13A H 0.610801 0.861118 0.377721 0.046 Uiso 1 1 calc R U . . .
H13B H 0.599900 0.839965 0.486212 0.046 Uiso 1 1 calc R U . . .
H13C H 0.476968 0.818126 0.420462 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7689(2) 0.7005(2) 0.41287(18) 0.0306(6) Uani 1 1 d . . . . .
H14A H 0.796485 0.629704 0.401094 0.046 Uiso 1 1 calc R U . . .
H14B H 0.800134 0.721988 0.473816 0.046 Uiso 1 1 calc R U . . .
H14C H 0.805974 0.745635 0.365550 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1438(2) 0.53106(19) 0.24712(17) 0.0268(5) Uani 1 1 d . . . . .
C16 C 0.1436(3) 0.4378(3) 0.3104(2) 0.0505(8) Uani 1 1 d . . . . .
H16A H 0.207971 0.387759 0.288210 0.076 Uiso 1 1 calc R U . . .
H16B H 0.056210 0.406657 0.310554 0.076 Uiso 1 1 calc R U . . .
H16D H 0.166649 0.459080 0.373222 0.076 Uiso 1 1 calc R U . . .
C17 C 0.0579(3) 0.6164(2) 0.2849(2) 0.0464(8) Uani 1 1 d . . . . .
H17A H 0.066431 0.677263 0.245708 0.070 Uiso 1 1 calc R U . . .
H17D H 0.085630 0.633210 0.347872 0.070 Uiso 1 1 calc R U . . .
H17B H -0.033734 0.593840 0.285565 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1026(2) 0.5030(2) 0.15022(19) 0.0324(6) Uani 1 1 d . . . . .
H18D H 0.108409 0.563651 0.110521 0.049 Uiso 1 1 calc R U . . .
H18A H 0.012055 0.477845 0.150928 0.049 Uiso 1 1 calc R U . . .
H18B H 0.160613 0.449284 0.126349 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 O4 1.420(2) . ?
Cl1 O2 1.421(2) . ?
Cl1 O3 1.429(2) . ?
Cl1 O1 1.436(2) . ?
N1 N2 1.321(3) . ?
N1 C6A 1.371(3) . ?
N1 C7 1.499(3) . ?
N2 N3 1.330(3) . ?
N3 C3A 1.365(3) . ?
N3 C11 1.495(3) . ?
C3A N4 1.348(3) . ?
C3A C6A 1.369(3) . ?
N4 N5 1.335(3) . ?
N5 N6 1.349(3) . ?
N5 C15 1.507(3) . ?
N6 C6A 1.340(3) . ?
C7 C8 1.501(4) . ?
C7 C9 1.509(4) . ?
C7 C10 1.510(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.514(3) . ?
C11 C12 1.518(3) . ?
C11 C13 1.524(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.511(3) . ?
C15 C17 1.519(3) . ?
C15 C16 1.523(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16D 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?

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_3
_geom_angle_publ_flag
O4 Cl1 O2 109.69(14) . . ?
O4 Cl1 O3 110.21(15) . . ?
O2 Cl1 O3 110.63(17) . . ?
O4 Cl1 O1 108.73(15) . . ?
O2 Cl1 O1 109.14(17) . . ?
O3 Cl1 O1 108.40(14) . . ?
N2 N1 C6A 109.38(17) . . ?
N2 N1 C7 121.00(17) . . ?
C6A N1 C7 129.56(18) . . ?
N1 N2 N3 108.37(17) . . ?
N2 N3 C3A 109.07(17) . . ?
N2 N3 C11 120.83(17) . . ?
C3A N3 C11 130.06(18) . . ?
N4 C3A N3 143.0(2) . . ?
N4 C3A C6A 110.1(2) . . ?
N3 C3A C6A 106.85(19) . . ?
N5 N4 C3A 99.97(17) . . ?
N4 N5 N6 119.34(17) . . ?
N4 N5 C15 119.60(18) . . ?
N6 N5 C15 121.03(18) . . ?
C6A N6 N5 99.36(17) . . ?
N6 C6A C3A 111.2(2) . . ?
N6 C6A N1 142.5(2) . . ?
C3A C6A N1 106.3(2) . . ?
N1 C7 C8 106.7(2) . . ?
N1 C7 C9 106.8(2) . . ?
C8 C7 C9 113.1(3) . . ?
N1 C7 C10 108.7(2) . . ?
C8 C7 C10 109.6(3) . . ?
C9 C7 C10 111.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C14 109.22(19) . . ?
N3 C11 C12 106.43(19) . . ?
C14 C11 C12 110.4(2) . . ?
N3 C11 C13 107.21(18) . . ?
C14 C11 C13 111.5(2) . . ?
C12 C11 C13 111.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C18 109.22(19) . . ?
N5 C15 C17 107.41(19) . . ?
C18 C15 C17 110.6(2) . . ?
N5 C15 C16 106.4(2) . . ?
C18 C15 C16 111.5(2) . . ?
C17 C15 C16 111.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16D 109.5 . . ?
H16A C16 H16D 109.5 . . ?
H16B C16 H16D 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17D 109.5 . . ?
H17A C17 H17D 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17D C17 H17B 109.5 . . ?
C15 C18 H18D 109.5 . . ?
C15 C18 H18A 109.5 . . ?
H18D C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18D C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?

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
C6A N1 N2 N3 1.4(2) . . . . ?
C7 N1 N2 N3 178.65(18) . . . . ?
N1 N2 N3 C3A -1.7(2) . . . . ?
N1 N2 N3 C11 -179.66(18) . . . . ?
N2 N3 C3A N4 -178.9(3) . . . . ?
C11 N3 C3A N4 -1.1(5) . . . . ?
N2 N3 C3A C6A 1.3(2) . . . . ?
C11 N3 C3A C6A 179.0(2) . . . . ?
N3 C3A N4 N5 180.0(3) . . . . ?
C6A C3A N4 N5 -0.2(2) . . . . ?
C3A N4 N5 N6 0.1(2) . . . . ?
C3A N4 N5 C15 -178.04(18) . . . . ?
N4 N5 N6 C6A -0.1(2) . . . . ?
C15 N5 N6 C6A 178.11(19) . . . . ?
N5 N6 C6A C3A -0.1(2) . . . . ?
N5 N6 C6A N1 -179.3(3) . . . . ?
N4 C3A C6A N6 0.2(3) . . . . ?
N3 C3A C6A N6 -179.92(17) . . . . ?
N4 C3A C6A N1 179.68(18) . . . . ?
N3 C3A C6A N1 -0.4(2) . . . . ?
N2 N1 C6A N6 178.6(3) . . . . ?
C7 N1 C6A N6 1.7(5) . . . . ?
N2 N1 C6A C3A -0.6(2) . . . . ?
C7 N1 C6A C3A -177.5(2) . . . . ?
N2 N1 C7 C8 150.5(2) . . . . ?
C6A N1 C7 C8 -32.9(3) . . . . ?
N2 N1 C7 C9 -88.3(3) . . . . ?
C6A N1 C7 C9 88.3(3) . . . . ?
N2 N1 C7 C10 32.4(3) . . . . ?
C6A N1 C7 C10 -151.0(2) . . . . ?
N2 N3 C11 C14 -28.5(3) . . . . ?
C3A N3 C11 C14 154.0(2) . . . . ?
N2 N3 C11 C12 -147.73(19) . . . . ?
C3A N3 C11 C12 34.8(3) . . . . ?
N2 N3 C11 C13 92.5(2) . . . . ?
C3A N3 C11 C13 -85.0(3) . . . . ?
N4 N5 C15 C18 178.65(19) . . . . ?
N6 N5 C15 C18 0.5(3) . . . . ?
N4 N5 C15 C17 58.6(3) . . . . ?
N6 N5 C15 C17 -119.5(2) . . . . ?
N4 N5 C15 C16 -60.9(3) . . . . ?
N6 N5 C15 C16 120.9(2) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.048


_vrf_STRVA01_a1680               
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: The crystal was refined as an inversion twin.
;
####################################################################### 
# 
# 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_a1705
_database_code_depnum_ccdc_archive 'CCDC 2382727'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H20 N), C2 N6, 7(H2 O)'
_chemical_formula_sum            'C18 H54 N8 O7'
_chemical_formula_weight         494.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.0258(5)
_cell_length_b                   9.4375(4)
_cell_length_c                   25.3166(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.7400(10)
_cell_angle_gamma                90
_cell_volume                     2791.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5594
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      30.16

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quest diffractometer'
_diffrn_detector_type            'Bruker PHOTON III CPAD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22344
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.775
_diffrn_reflns_theta_max         30.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4106
_reflns_number_gt                3135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.7076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4106
_refine_ls_number_parameters     222
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1C N 0.67731(7) 0.50206(9) 0.62799(4) 0.01830(18) Uani 1 1 d . . . . .
C1C C 0.64930(9) 0.64207(11) 0.59838(4) 0.0212(2) Uani 1 1 d . . . . .
H1CA H 0.566546 0.643462 0.580625 0.025 Uiso 1 1 calc R U . . .
H1CB H 0.664079 0.719466 0.625544 0.025 Uiso 1 1 calc R U . . .
C2C C 0.71568(10) 0.67253(13) 0.55574(5) 0.0267(2) Uani 1 1 d . . . . .
H2CA H 0.692065 0.764497 0.538782 0.040 Uiso 1 1 calc R U . . .
H2CB H 0.700132 0.598189 0.527925 0.040 Uiso 1 1 calc R U . . .
H2CC H 0.797777 0.674595 0.572921 0.040 Uiso 1 1 calc R U . . .
C3C C 0.64388(9) 0.37824(12) 0.58924(5) 0.0253(2) Uani 1 1 d . . . . .
H3CA H 0.683878 0.388041 0.559473 0.030 Uiso 1 1 calc R U . . .
H3CB H 0.671198 0.289634 0.609034 0.030 Uiso 1 1 calc R U . . .
C4C C 0.51665(12) 0.36447(16) 0.56446(8) 0.0498(4) Uani 1 1 d . . . . .
H4CA H 0.503378 0.288314 0.537369 0.075 Uiso 1 1 calc R U . . .
H4CB H 0.487308 0.453940 0.546907 0.075 Uiso 1 1 calc R U . . .
H4CC H 0.476977 0.342258 0.593069 0.075 Uiso 1 1 calc R U . . .
C5C C 0.61079(10) 0.50040(13) 0.67201(5) 0.0271(2) Uani 1 1 d . . . . .
H5CA H 0.635338 0.582326 0.696422 0.033 Uiso 1 1 calc R U . . .
H5CB H 0.528472 0.512942 0.654682 0.033 Uiso 1 1 calc R U . . .
C6C C 0.62525(12) 0.36637(15) 0.70610(6) 0.0384(3) Uani 1 1 d . . . . .
H6CA H 0.578846 0.373175 0.733007 0.058 Uiso 1 1 calc R U . . .
H6CB H 0.705990 0.354939 0.724818 0.058 Uiso 1 1 calc R U . . .
H6CC H 0.600262 0.284455 0.682467 0.058 Uiso 1 1 calc R U . . .
C7C C 0.80482(8) 0.48788(11) 0.65224(4) 0.0194(2) Uani 1 1 d . . . . .
H7CA H 0.844634 0.484738 0.622230 0.023 Uiso 1 1 calc R U . . .
H7CB H 0.819142 0.396532 0.671906 0.023 Uiso 1 1 calc R U . . .
C8C C 0.85662(10) 0.60601(13) 0.69098(5) 0.0268(2) Uani 1 1 d . . . . .
H8CA H 0.939689 0.592828 0.702596 0.040 Uiso 1 1 calc R U . . .
H8CB H 0.823658 0.603939 0.722855 0.040 Uiso 1 1 calc R U . . .
H8CC H 0.839957 0.697551 0.672525 0.040 Uiso 1 1 calc R U . . .
C1 C 0.45676(16) 0.9937(2) 0.47683(8) 0.0246(4) Uani 0.745(3) 1 d D U P A 1
N2 N 0.36906(12) 0.91962(16) 0.48915(5) 0.0281(4) Uani 0.745(3) 1 d D U P A 1
N3 N 0.40644(19) 0.8898(2) 0.54282(7) 0.0280(4) Uani 0.745(3) 1 d D U P A 1
N4 N 0.5120(2) 0.9417(2) 0.56508(8) 0.0261(4) Uani 0.745(3) 1 d D U P A 1
O1W O 0.6223(3) 0.9441(4) 0.67732(10) 0.0312(5) Uani 0.745(3) 1 d . U P A 1
H1WA H 0.585409 0.944588 0.645607 0.037 Uiso 0.745(3) 1 d R U P A 1
H1WB H 0.592829 0.895247 0.697057 0.037 Uiso 0.745(3) 1 d R U P A 1
O2W O 0.3349(5) 0.6000(6) 0.68853(17) 0.0478(12) Uani 0.745(3) 1 d . U P A 1
H2WA H 0.339330 0.609762 0.656916 0.057 Uiso 0.745(3) 1 d R U P A 1
H2WB H 0.276950 0.552062 0.685996 0.057 Uiso 0.745(3) 1 d R U P A 1
O3W O 0.3451(4) 0.6257(4) 0.58178(17) 0.0381(9) Uani 0.745(3) 1 d . U P A 1
H3WA H 0.283818 0.616659 0.559451 0.046 Uiso 0.745(3) 1 d R U P A 1
H3WB H 0.363798 0.703559 0.572359 0.046 Uiso 0.745(3) 1 d R U P A 1
C1' C 0.4500(4) 0.9697(5) 0.4985(2) 0.0173(11) Uani 0.255(3) 1 d D U P A 2
N2' N 0.6172(3) 1.0324(4) 0.55183(14) 0.0195(10) Uani 0.255(3) 1 d D U P A 2
N3' N 0.5537(4) 0.9654(5) 0.5816(2) 0.0184(9) Uani 0.255(3) 1 d D U P A 2
N4' N 0.4510(6) 0.9220(5) 0.5529(2) 0.0168(9) Uani 0.255(3) 1 d D U P A 2
O1W' O 0.6440(8) 0.9287(11) 0.6919(3) 0.0304(15) Uani 0.255(3) 1 d . U P A 2
H1WC H 0.617278 0.939900 0.659241 0.036 Uiso 0.255(3) 1 d R U P A 2
H1WD H 0.580938 0.924300 0.698981 0.036 Uiso 0.255(3) 1 d R U P A 2
O2W' O 0.3324(11) 0.6050(14) 0.6802(4) 0.0181(13) Uani 0.255(3) 1 d . U P A 2
H2WC H 0.337557 0.605083 0.648459 0.022 Uiso 0.255(3) 1 d R U P A 2
H2WD H 0.278427 0.553687 0.681960 0.022 Uiso 0.255(3) 1 d R U P A 2
O3W' O 0.3516(11) 0.6558(11) 0.5760(4) 0.0188(14) Uani 0.255(3) 1 d . U P A 2
H3WC H 0.366887 0.735098 0.566473 0.023 Uiso 0.255(3) 1 d R U P A 2
H3WD H 0.284543 0.640801 0.560643 0.023 Uiso 0.255(3) 1 d R U P A 2
O4W O 0.500000 0.77630(14) 0.750000 0.0292(3) Uani 1 2 d S T P . .
H4W H 0.4469(15) 0.723(2) 0.7334(7) 0.051(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1C C7C 1.5162(13) . ?
N1C C1C 1.5171(14) . ?
N1C C3C 1.5173(14) . ?
N1C C5C 1.5185(14) . ?
C1C C2C 1.5147(16) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C3C C4C 1.5151(17) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C C6C 1.5177(18) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C C8C 1.5175(16) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C1 N4 1.352(3) 5_676 ?
C1 N2 1.362(3) . ?
C1 C1 1.376(4) 5_676 ?
N2 N3 1.356(2) . ?
N3 N4 1.353(3) . ?
O1W H1WA 0.8199 . ?
O1W H1WB 0.8199 . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.8200 . ?
O3W H3WA 0.8199 . ?
O3W H3WB 0.8199 . ?
C1' C1' 1.317(10) 5_676 ?
C1' N2' 1.337(6) 5_676 ?
C1' N4' 1.446(7) . ?
N2' N3' 1.351(5) . ?
N3' N4' 1.340(6) . ?
O1W' H1WC 0.8201 . ?
O1W' H1WD 0.8202 . ?
O2W' H2WC 0.8199 . ?
O2W' H2WD 0.8199 . ?
O3W' H3WC 0.8200 . ?
O3W' H3WD 0.8200 . ?
O4W H4W 0.841(17) . ?
O4W H4W 0.841(17) 2_656 ?

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_3
_geom_angle_publ_flag
C7C N1C C1C 111.19(8) . . ?
C7C N1C C3C 106.32(8) . . ?
C1C N1C C3C 110.96(8) . . ?
C7C N1C C5C 111.12(8) . . ?
C1C N1C C5C 106.13(8) . . ?
C3C N1C C5C 111.21(9) . . ?
C2C C1C N1C 115.13(9) . . ?
C2C C1C H1CA 108.5 . . ?
N1C C1C H1CA 108.5 . . ?
C2C C1C H1CB 108.5 . . ?
N1C C1C H1CB 108.5 . . ?
H1CA C1C H1CB 107.5 . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C4C C3C N1C 114.85(9) . . ?
C4C C3C H3CA 108.6 . . ?
N1C C3C H3CA 108.6 . . ?
C4C C3C H3CB 108.6 . . ?
N1C C3C H3CB 108.6 . . ?
H3CA C3C H3CB 107.5 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C6C C5C N1C 114.62(9) . . ?
C6C C5C H5CA 108.6 . . ?
N1C C5C H5CA 108.6 . . ?
C6C C5C H5CB 108.6 . . ?
N1C C5C H5CB 108.6 . . ?
H5CA C5C H5CB 107.6 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
N1C C7C C8C 114.66(9) . . ?
N1C C7C H7CA 108.6 . . ?
C8C C7C H7CA 108.6 . . ?
N1C C7C H7CB 108.6 . . ?
C8C C7C H7CB 108.6 . . ?
H7CA C7C H7CB 107.6 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
N4 C1 N2 141.8(2) 5_676 . ?
N4 C1 C1 109.6(2) 5_676 5_676 ?
N2 C1 C1 108.6(2) . 5_676 ?
N3 N2 C1 104.23(17) . . ?
N4 N3 N2 113.41(19) . . ?
C1 N4 N3 104.15(19) 5_676 . ?
H1WA O1W H1WB 112.8 . . ?
H2WA O2W H2WB 103.7 . . ?
H3WA O3W H3WB 99.0 . . ?
C1' C1' N4' 106.2(6) 5_676 . ?
N2' C1' N4' 140.3(5) 5_676 . ?
C1' N2' N3' 103.3(4) 5_676 . ?
N4' N3' N2' 114.3(4) . . ?
N3' N4' C1' 102.7(4) . . ?
H1WC O1W' H1WD 93.8 . . ?
H2WC O2W' H2WD 107.4 . . ?
H3WC O3W' H3WD 106.4 . . ?
H4W O4W H4W 107(2) . 2_656 ?

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
C7C N1C C1C C2C 53.53(12) . . . . ?
C3C N1C C1C C2C -64.57(12) . . . . ?
C5C N1C C1C C2C 174.49(10) . . . . ?
C7C N1C C3C C4C 174.42(12) . . . . ?
C1C N1C C3C C4C -64.56(14) . . . . ?
C5C N1C C3C C4C 53.33(15) . . . . ?
C7C N1C C5C C6C -60.14(13) . . . . ?
C1C N1C C5C C6C 178.86(11) . . . . ?
C3C N1C C5C C6C 58.08(13) . . . . ?
C1C N1C C7C C8C 56.93(11) . . . . ?
C3C N1C C7C C8C 177.81(9) . . . . ?
C5C N1C C7C C8C -61.05(12) . . . . ?
N4 C1 N2 N3 179.5(2) 5_676 . . . ?
C1 C1 N2 N3 -0.2(2) 5_676 . . . ?
C1 N2 N3 N4 0.5(2) . . . . ?
N2 N3 N4 C1 -0.6(2) . . . 5_676 ?
C1' N2' N3' N4' -0.1(5) 5_676 . . . ?
N2' N3' N4' C1' -0.8(5) . . . . ?
C1' C1' N4' N3' 1.4(6) 5_676 . . . ?
N2' C1' N4' N3' 179.1(6) 5_676 . . . ?

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
O1W^a H1WA^a N4^a 0.82 2.02 2.836(3) 173.3 . yes
O1W^a H1WB^a O4W 0.82 2.24 3.057(4) 174.9 . yes
O2W^a H2WA^a O3W^a 0.82 1.93 2.745(6) 177.4 . yes
O2W^a H2WB^a O1W^a 0.82 2.09 2.904(7) 175.6 3_445 yes
O3W^a H3WA^a N2^a 0.82 1.98 2.801(5) 174.0 7_566 yes
O3W^a H3WB^a N3^a 0.82 2.02 2.841(4) 175.4 . yes
O1W'^b H1WC^b N3'^b 0.82 1.95 2.768(7) 179.7 . yes
O1W'^b H1WD^b O4W 0.82 2.27 2.905(10) 134.3 . yes
O2W'^b H2WC^b O3W'^b 0.82 1.94 2.744(14) 165.8 . yes
O2W'^b H2WD^b O1W'^b 0.82 2.06 2.883(17) 176.1 3_445 yes
O3W'^b H3WC^b N4'^b 0.82 2.10 2.901(11) 164.5 . yes
O3W'^b H3WD^b N2'^b 0.82 2.22 2.976(13) 153.2 3_445 yes
O4W H4W O2W^a 0.841(17) 1.932(18) 2.769(6) 173.2(18) . yes
O4W H4W O2W'^b 0.841(17) 2.02(2) 2.847(12) 168.3(18) . yes

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_kan000374
_database_code_depnum_ccdc_archive 'CCDC 2382729'
loop_
_audit_author_name
_audit_author_address
'Roman A. Dolotov'
;Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N6'
_chemical_formula_sum            'C4 H6 N6'
_chemical_formula_weight         138.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3490(2)
_cell_length_b                   7.9396(2)
_cell_length_c                   10.7583(3)
_cell_angle_alpha                95.085(2)
_cell_angle_beta                 92.657(2)
_cell_angle_gamma                96.029(2)
_cell_volume                     620.82(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8966
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.5260
_cell_measurement_theta_min      4.1290

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.903
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0579
0 -1 -1 0.1711
-1 2 1 0.0505
-1 2 -2 0.0448
1 -2 2 0.0612
-1 -2 -2 0.1524
-2 2 -1 0.0517
-1 -1 -1 0.1466
-1 0 0 0.1102
-2 -1 1 0.1076
-1 1 1 0.0472
0 -1 2 0.0625
1 0 0 0.0437
2 0 -1 0.0594

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0004 0.9987 0.9993 0.0190 0.0995 0.2325
-0.0004 -0.9987 -0.9993 -0.0190 -0.0995 -0.2325
-0.9989 1.9967 1.0014 0.1580 -0.0305 0.4262
-1.0017 1.9979 -1.9959 -0.0272 -0.3985 0.2976
1.0017 -1.9979 1.9959 0.0272 0.3985 -0.2976
-0.9996 -1.9987 -1.9968 0.1439 -0.3058 -0.4611
-1.9996 1.9963 -0.9950 0.2164 -0.3826 0.3444
-0.9992 -1.0000 -0.9975 0.1628 -0.2063 -0.2286
-0.9988 -0.0012 0.0018 0.1818 -0.1068 0.0040
-1.9962 -1.0020 1.0025 0.4681 -0.0677 -0.1389
-0.9984 0.9975 1.0012 0.2008 -0.0073 0.2365
0.0024 -1.0000 1.9979 0.1662 0.2685 -0.1040
0.9988 0.0012 -0.0018 -0.1818 0.1068 -0.0040
1.9967 0.0028 -1.0028 -0.4253 0.0909 -0.0508

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_reflns_number            16271
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.132
_diffrn_reflns_theta_max         80.684
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999

_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00 111.00   0.50    0.20    --  117.50-125.00-180.00  128
  2  ω     47.00 111.00   0.50    0.20    --  117.50-125.00-120.00  128
  3  ω     47.00 111.00   0.50    0.20    --  117.50-125.00  30.00  128
  4  ω     47.00 111.00   0.50    0.20    --  117.50-125.00  90.00  128
  5  ω     47.00 111.00   0.50    0.20    --  117.50-125.00 150.00  128
  6  ω     47.00 111.00   0.50    0.20    --  117.50-125.00 120.00  128
  7  ω     47.00 111.00   0.50    0.20    --  117.50-125.00   0.00  128
  8  ω     47.00 111.00   0.50    0.20    --  117.50-125.00-120.00  128
  9  ω     47.00 111.00   0.50    0.20    --  117.50-125.00-180.00  128
 10  ω     46.00 106.00   0.50    0.20    --  117.50-101.00-168.00  120
 11  ω      4.00  82.00   0.50    0.05    --   44.17-101.00-168.00  156
 12  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00-120.00  120
 13  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00 -30.00  120
 14  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00   0.00  120
 15  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00  30.00  120
 16  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00  90.00  120
 17  ω     -1.00  81.00   0.50    0.05    --   44.17 -99.00  60.00  164
 18  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00-120.00  120
 19  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00 -90.00  120
 20  ω     45.00 105.00   0.50    0.20    --  117.50 -95.00 -60.00  120
 21  ω     45.00 150.00   0.50    0.20    --  117.50 -88.00-105.36  210
 22  ω     45.00 148.00   0.50    0.20    --  117.50 -84.00   1.97  206
 23  ω     45.00 148.00   0.50    0.20    --  117.50 -84.00  99.92  206
 24  ω     45.00 148.00   0.50    0.20    --  117.50 -84.00  99.92  206
 25  ω     45.00 150.00   0.50    0.20    --  117.50 -88.00 166.15  210
 26  ω     45.00 150.00   0.50    0.20    --  117.50 -88.00 166.15  210
 27  ω     45.00 147.00   0.50    0.20    --  117.50 -82.00 135.85  204
 28  ω     45.00 147.00   0.50    0.20    --  117.50 -82.00 135.85  204
 29  ω     45.00 148.00   0.50    0.20    --  117.50 -84.00   1.97  206
 30  ω    -34.00  27.00   0.50    0.05    --   44.17 -19.00 -90.00  122
 31  ω     45.00 105.00   0.50    0.20    --  117.50 -77.00-150.00  120
 32  ω     45.00 105.00   0.50    0.20    --  117.50 -77.00 -30.00  120
 33  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00 -90.00   52
 34  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00   0.00   52
 35  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00  30.00   52
 36  ω     45.00 105.00   0.50    0.20    --  117.50 -77.00  60.00  120
 37  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00 150.00   52
 38  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00  90.00   52
 39  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00-120.00   52
 40  ω    107.00 178.00   0.50    0.20    --  117.50 101.00 -64.00  142
 41  ω     98.00 178.00   0.50    0.20    --  117.50  45.00 -90.00  160
 42  ω     98.00 178.00   0.50    0.20    --  117.50  45.00-120.00  160
 43  ω     98.00 178.00   0.50    0.20    --  117.50  45.00 -90.00  160
 44  ω     98.00 178.00   0.50    0.20    --  117.50  45.00-150.00  160
 45  ω     98.00 178.00   0.50    0.20    --  117.50  45.00   0.00  160
 46  ω     98.00 178.00   0.50    0.20    --  117.50  30.00 -60.00  160
 47  ω     98.00 178.00   0.50    0.20    --  117.50  30.00 -30.00  160
 48  ω     98.00 178.00   0.50    0.20    --  117.50  30.00 -30.00  160
 49  ω     98.00 178.00   0.50    0.20    --  117.50  45.00  30.00  160
 50  ω     98.00 178.00   0.50    0.20    --  117.50  45.00  90.00  160
 51  ω     98.00 178.00   0.50    0.20    --  117.50  45.00 120.00  160
 52  ω     92.00 151.00   0.50    0.20    --  117.50  15.00 120.00  118
 53  ω     98.00 178.00   0.50    0.20    --  117.50  30.00-120.00  160
 54  ω     98.00 178.00   0.50    0.20    --  117.50  30.00-180.00  160
 55  ω    -27.00  35.00   0.50    0.05    --  -44.17  19.00-150.00  124
 56  ω    -43.00  32.00   0.50    0.05    --  -44.17  38.00 -60.00  150
 57  ω    -51.00 -21.00   0.50    0.20    --  -96.00  45.00-150.00   60
 58  ω    -51.00 -21.00   0.50    0.20    --  -96.00  45.00-120.00   60
 59  ω    -51.00 -21.00   0.50    0.20    --  -96.00  45.00 -30.00   60
 60  ω    -80.00  18.00   0.50    0.05    --  -44.17 101.00 -64.00  196
 61  ω    -80.00 -24.00   0.50    0.20    --  -96.00 101.00 -64.00  112
 62  ω   -170.00 -75.00   0.50    0.20    --  -96.00 -61.00 -90.00  190
 63  ω   -168.00 -85.00   0.50    0.20    --  -96.00-101.00-168.00  166
 64  ω   -117.00 -17.00   0.50    0.05    --  -44.17 -77.00-120.00  200
 65  ω   -117.00 -17.00   0.50    0.05    --  -44.17 -77.00-120.00  200
;


_reflns_number_total             2700
_reflns_number_gt                2510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.3180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2700
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.20998(15) 0.58297(14) 0.90478(10) 0.0188(2) Uani 1 1 d . . . . .
N2 N 1.27439(16) 0.65921(14) 1.02091(11) 0.0227(2) Uani 1 1 d . . . . .
N3 N 1.15528(17) 0.75572(14) 1.06767(11) 0.0233(3) Uani 1 1 d . . . . .
C3A C 1.01119(18) 0.74242(15) 0.98083(12) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.84324(16) 0.79897(14) 0.96232(11) 0.0227(2) Uani 1 1 d . . . . .
N5 N 0.77544(15) 0.72680(14) 0.85340(11) 0.0213(2) Uani 1 1 d . . . . .
N6 N 0.89764(14) 0.62461(13) 0.79990(10) 0.0178(2) Uani 1 1 d . . . . .
C6A C 1.04482(16) 0.63481(15) 0.88014(11) 0.0162(2) Uani 1 1 d . . . . .
C7 C 1.31873(19) 0.47037(18) 0.83231(13) 0.0249(3) Uani 1 1 d . . . . .
H7A H 1.245754 0.360548 0.809291 0.037 Uiso 1 1 calc R U . . .
H7B H 1.428710 0.453116 0.882583 0.037 Uiso 1 1 calc R U . . .
H7C H 1.354742 0.521839 0.756406 0.037 Uiso 1 1 calc R U . . .
C8 C 0.85239(19) 0.52534(17) 0.68064(12) 0.0234(3) Uani 1 1 d . . . . .
H8A H 0.857861 0.404515 0.690890 0.035 Uiso 1 1 calc R U . . .
H8B H 0.940275 0.561786 0.619965 0.035 Uiso 1 1 calc R U . . .
H8C H 0.728446 0.542635 0.650508 0.035 Uiso 1 1 calc R U . . .
N1' N 0.28946(14) 0.09696(13) 0.41544(10) 0.0180(2) Uani 1 1 d . . . . .
N2' N 0.28099(16) 0.18185(14) 0.53256(10) 0.0218(2) Uani 1 1 d . . . . .
N3' N 0.43962(16) 0.26906(15) 0.56789(10) 0.0228(2) Uani 1 1 d . . . . .
C3A' C 0.55247(18) 0.24081(16) 0.47259(12) 0.0188(3) Uani 1 1 d . . . . .
N4' N 0.72941(15) 0.28155(14) 0.44138(10) 0.0211(2) Uani 1 1 d . . . . .
N5' N 0.74370(15) 0.20111(14) 0.33102(10) 0.0197(2) Uani 1 1 d . . . . .
N6' N 0.57926(14) 0.10893(13) 0.28915(10) 0.0172(2) Uani 1 1 d . . . . .
C6A' C 0.45972(17) 0.13398(15) 0.37792(11) 0.0166(2) Uani 1 1 d . . . . .
C7' C 0.13029(17) -0.00875(16) 0.35478(12) 0.0210(3) Uani 1 1 d . . . . .
H7'A H 0.162571 -0.060045 0.273652 0.032 Uiso 1 1 calc R U . . .
H7'B H 0.030195 0.061495 0.342338 0.032 Uiso 1 1 calc R U . . .
H7'C H 0.091085 -0.098791 0.407568 0.032 Uiso 1 1 calc R U . . .
C8' C 0.56088(19) 0.00776(18) 0.16923(12) 0.0233(3) Uani 1 1 d . . . . .
H8'A H 0.514607 -0.109778 0.180926 0.035 Uiso 1 1 calc R U . . .
H8'B H 0.680725 0.009660 0.132733 0.035 Uiso 1 1 calc R U . . .
H8'C H 0.474900 0.055051 0.113040 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6A 1.3444(16) . ?
N1 N2 1.3792(15) . ?
N1 C7 1.4595(17) . ?
N2 N3 1.3115(17) . ?
N3 C3A 1.3684(17) . ?
C3A C6A 1.3673(17) . ?
C3A N4 1.3690(17) . ?
N4 N5 1.3101(16) . ?
N5 N6 1.3836(15) . ?
N6 C6A 1.3432(15) . ?
N6 C8 1.4505(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1' C6A' 1.3437(16) . ?
N1' N2' 1.3825(15) . ?
N1' C7' 1.4576(15) . ?
N2' N3' 1.3136(16) . ?
N3' C3A' 1.3661(18) . ?
C3A' N4' 1.3710(17) . ?
C3A' C6A' 1.3720(17) . ?
N4' N5' 1.3114(16) . ?
N5' N6' 1.3799(15) . ?
N6' C6A' 1.3433(16) . ?
N6' C8' 1.4509(16) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?

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_3
_geom_angle_publ_flag
C6A N1 N2 107.42(10) . . ?
C6A N1 C7 131.75(11) . . ?
N2 N1 C7 120.83(11) . . ?
N3 N2 N1 110.16(10) . . ?
N2 N3 C3A 106.39(10) . . ?
C6A C3A N3 109.51(11) . . ?
C6A C3A N4 109.57(11) . . ?
N3 C3A N4 140.90(12) . . ?
N5 N4 C3A 106.36(10) . . ?
N4 N5 N6 110.18(10) . . ?
C6A N6 N5 107.29(10) . . ?
C6A N6 C8 131.52(11) . . ?
N5 N6 C8 121.12(10) . . ?
N6 C6A N1 146.88(12) . . ?
N6 C6A C3A 106.59(11) . . ?
N1 C6A C3A 106.52(11) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6A' N1' N2' 107.48(10) . . ?
C6A' N1' C7' 131.49(11) . . ?
N2' N1' C7' 121.03(11) . . ?
N3' N2' N1' 110.23(10) . . ?
N2' N3' C3A' 106.19(11) . . ?
N3' C3A' N4' 140.73(12) . . ?
N3' C3A' C6A' 109.85(12) . . ?
N4' C3A' C6A' 109.41(11) . . ?
N5' N4' C3A' 106.16(10) . . ?
N4' N5' N6' 110.56(10) . . ?
C6A' N6' N5' 107.21(10) . . ?
C6A' N6' C8' 131.85(11) . . ?
N5' N6' C8' 120.93(10) . . ?
N6' C6A' N1' 147.07(12) . . ?
N6' C6A' C3A' 106.66(11) . . ?
N1' C6A' C3A' 106.26(11) . . ?
N1' C7' H7'A 109.5 . . ?
N1' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
N1' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
N6' C8' H8'A 109.5 . . ?
N6' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
N6' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?

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
C6A N1 N2 N3 -0.20(14) . . . . ?
C7 N1 N2 N3 179.28(11) . . . . ?
N1 N2 N3 C3A -0.05(14) . . . . ?
N2 N3 C3A C6A 0.28(14) . . . . ?
N2 N3 C3A N4 178.80(16) . . . . ?
C6A C3A N4 N5 0.40(14) . . . . ?
N3 C3A N4 N5 -178.11(16) . . . . ?
C3A N4 N5 N6 -0.45(14) . . . . ?
N4 N5 N6 C6A 0.34(14) . . . . ?
N4 N5 N6 C8 177.77(11) . . . . ?
N5 N6 C6A N1 178.54(18) . . . . ?
C8 N6 C6A N1 1.5(3) . . . . ?
N5 N6 C6A C3A -0.08(13) . . . . ?
C8 N6 C6A C3A -177.14(12) . . . . ?
N2 N1 C6A N6 -178.26(18) . . . . ?
C7 N1 C6A N6 2.3(3) . . . . ?
N2 N1 C6A C3A 0.36(14) . . . . ?
C7 N1 C6A C3A -179.04(13) . . . . ?
N3 C3A C6A N6 178.81(10) . . . . ?
N4 C3A C6A N6 -0.20(14) . . . . ?
N3 C3A C6A N1 -0.40(14) . . . . ?
N4 C3A C6A N1 -179.41(10) . . . . ?
C6A' N1' N2' N3' -0.06(14) . . . . ?
C7' N1' N2' N3' -179.76(11) . . . . ?
N1' N2' N3' C3A' 0.10(14) . . . . ?
N2' N3' C3A' N4' -178.37(16) . . . . ?
N2' N3' C3A' C6A' -0.10(15) . . . . ?
N3' C3A' N4' N5' 178.05(16) . . . . ?
C6A' C3A' N4' N5' -0.22(14) . . . . ?
C3A' N4' N5' N6' 0.21(13) . . . . ?
N4' N5' N6' C6A' -0.13(13) . . . . ?
N4' N5' N6' C8' -179.54(11) . . . . ?
N5' N6' C6A' N1' -177.83(18) . . . . ?
C8' N6' C6A' N1' 1.5(3) . . . . ?
N5' N6' C6A' C3A' -0.02(13) . . . . ?
C8' N6' C6A' C3A' 179.31(12) . . . . ?
N2' N1' C6A' N6' 177.81(18) . . . . ?
C7' N1' C6A' N6' -2.5(3) . . . . ?
N2' N1' C6A' C3A' -0.01(13) . . . . ?
C7' N1' C6A' C3A' 179.65(12) . . . . ?
N3' C3A' C6A' N6' -178.69(10) . . . . ?
N4' C3A' C6A' N6' 0.15(14) . . . . ?
N3' C3A' C6A' N1' 0.07(14) . . . . ?
N4' C3A' C6A' N1' 178.91(10) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_kan000morph
_database_code_depnum_ccdc_archive 'CCDC 2382728'
loop_
_audit_author_name
_audit_author_address
'Roman A. Dolotov'
;Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H13 N7 O'
_chemical_formula_sum            'C7 H13 N7 O'
_chemical_formula_weight         211.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.72920(10)
_cell_length_b                   7.51940(10)
_cell_length_c                   12.34630(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.7760(10)
_cell_angle_gamma                90
_cell_volume                     989.107(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      80.3380
_cell_measurement_theta_min      4.1280

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63375
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.117a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.2303
0 0 1 0.1323
0 0 -1 0.1861
-1 0 0 0.3265
1 0 0 0.1012
0 1 0 0.0450
2 1 2 0.1133
1 -2 0 0.0766
0 -1 -2 0.1930
0 1 2 0.0936
0 -1 0 0.1045
0 -1 1 0.1131
0 -2 1 0.0965
0 2 -1 0.0502
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9993 0.9987 -0.0002 -0.0091 0.1572 -0.3173
-0.0003 -0.0004 0.9993 -0.0192 0.1050 0.0661
0.0003 0.0004 -0.9993 0.0192 -0.1050 -0.0661
-0.9991 -0.0003 -0.0006 -0.0844 0.0347 -0.1121
0.9991 0.0003 0.0006 0.0844 -0.0347 0.1121
-0.0010 0.9992 0.0010 0.1597 0.0878 -0.0932
1.9967 0.9990 2.0008 0.2901 0.2283 0.2632
1.0012 -1.9982 -0.0014 -0.2350 -0.2103 0.2984
0.0016 -0.9984 -1.9996 -0.1213 -0.2977 -0.0391
-0.0016 0.9984 1.9996 0.1213 0.2977 0.0391
0.0010 -0.9992 -0.0010 -0.1597 -0.0878 0.0932
0.0007 -0.9996 0.9983 -0.1789 0.0172 0.1593
0.0018 -1.9988 0.9973 -0.3386 -0.0706 0.2525
-0.0018 1.9988 -0.9973 0.3386 0.0706 -0.2525


_diffrn_ambient_temperature      99.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13803
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.149
_diffrn_reflns_theta_max         80.646
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    133.00 177.00   0.50    0.20    --  117.50  77.00 150.00   88
  2  ω     91.00 178.00   0.50    0.20    --  117.50  77.00 120.00  174
  3  ω     91.00 178.00   0.50    0.20    --  117.50  77.00 120.00  174
  4  ω     25.00 118.00   0.50    0.05    --   44.12  57.00 150.00  186
  5  ω     91.00 178.00   0.50    0.20    --  117.50  77.00   0.00  174
  6  ω     25.00 118.00   0.50    0.05    --   44.12  57.00 150.00  186
  7  ω     91.00 178.00   0.50    0.20    --  117.50  77.00   0.00  174
  8  ω     97.00 178.00   0.50    0.20    --  117.50  61.00 -30.00  162
  9  ω     98.00 135.00   0.50    0.20    --  117.50  45.00  60.00   74
 10  ω     98.00 178.00   0.50    0.20    --  117.50  45.00  90.00  160
 11  ω     98.00 178.00   0.50    0.20    --  117.50  30.00  30.00  160
 12  ω     98.00 178.00   0.50    0.20    --  117.50  45.00 -30.00  160
 13  ω    143.00 168.00   0.50    0.20    --  117.50  45.00 -60.00   50
 14  ω     98.00 178.00   0.50    0.20    --  117.50  30.00-120.00  160
 15  ω     97.00 178.00   0.50    0.20    --  117.50  61.00-180.00  162
 16  ω     86.00 178.00   0.50    0.20    --  117.50  15.00-180.00  184
 17  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00   0.00   52
 18  ω     45.00 105.00   0.50    0.20    --  117.50 -77.00  30.00  120
 19  ω     45.00 105.00   0.50    0.20    --  117.50 -77.00  90.00  120
 20  ω     45.00 105.00   0.50    0.20    --  117.50 -77.00  60.00  120
 21  ω     45.00  99.00   0.50    0.20    --  117.50 -77.00 120.00  108
 22  ω     45.00 105.00   0.50    0.20    --  117.50 -77.00   0.00  120
 23  ω    101.00 178.00   0.50    0.20    --  117.50  86.00  87.00  154
 24  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00-120.00   52
 25  ω     84.00 110.00   0.50    0.20    --  117.50 -79.00-114.62   52
 26  ω     45.00  71.00   0.50    0.20    --  117.50 -61.00 -30.00   52
 27  ω     12.00  43.00   0.50    0.05    --   44.12  88.00-178.94   62
 28  ω     34.00  94.00   0.50    0.05    --   44.12-125.00 -90.00  120
 29  ω     55.00  85.00   0.50    0.20    --  117.50 -95.00-150.00   60
 30  ω     45.00 149.00   0.50    0.20    --  117.50 -86.00 -30.00  208
 31  ω     47.00 111.00   0.50    0.20    --  117.50-125.00 -60.00  128
 32  ω    -21.00  75.00   0.50    0.05    --   44.12 -86.00 -30.00  192
 33  ω    -51.00 -21.00   0.50    0.20    --  -96.00  45.00 -90.00   60
 34  ω    -75.00  30.00   0.50    0.05    --  -44.12  86.00  87.00  210
 35  ω   -127.00 -22.00   0.50    0.20    --  -96.00  86.00  87.00  210
 36  ω   -170.00 -79.00   0.50    0.20    --  -96.00 -86.00 -30.00  182
;
_diffrn_orient_matrix_UB_11      0.0844543000
_diffrn_orient_matrix_UB_12      0.1599256000
_diffrn_orient_matrix_UB_13      -0.0191391000
_diffrn_orient_matrix_UB_21      -0.0348440000
_diffrn_orient_matrix_UB_22      0.0877183000
_diffrn_orient_matrix_UB_23      0.1050548000
_diffrn_orient_matrix_UB_31      0.1121598000
_diffrn_orient_matrix_UB_32      -0.0932076000
_diffrn_orient_matrix_UB_33      0.0661796000

_reflns_number_total             2168
_reflns_number_gt                2093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.4070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2168
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.76308(9) 0.61394(13) 0.71745(8) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.88019(9) 0.55795(13) 0.72019(8) 0.0200(2) Uani 1 1 d . . . . .
N3 N 0.92593(9) 0.55247(14) 0.62333(8) 0.0212(2) Uani 1 1 d . . . . .
C4 C 0.83135(11) 0.61373(16) 0.55267(9) 0.0205(2) Uani 1 1 d . . . . .
C5 C 0.72909(11) 0.65156(15) 0.61169(9) 0.0189(2) Uani 1 1 d . . . . .
C6 C 0.94779(11) 0.47658(17) 0.81610(9) 0.0247(3) Uani 1 1 d . . . . .
H6A H 1.038142 0.494467 0.815219 0.037 Uiso 1 1 calc R U . . .
H6B H 0.929467 0.348900 0.816186 0.037 Uiso 1 1 calc R U . . .
H6C H 0.921489 0.531333 0.881767 0.037 Uiso 1 1 calc R U . . .
N7 N 0.84046(12) 0.63243(19) 0.44417(9) 0.0346(3) Uani 1 1 d . . . . .
H7A H 0.9070(17) 0.586(3) 0.4171(14) 0.035(4) Uiso 1 1 d . . . . .
H7B H 0.7781(17) 0.677(2) 0.4031(14) 0.034(4) Uiso 1 1 d . . . . .
N8 N 0.60582(9) 0.70637(13) 0.57873(8) 0.0193(2) Uani 1 1 d . . . . .
N9 N 0.59010(9) 0.74295(13) 0.47707(8) 0.0194(2) Uani 1 1 d . . . . .
O10 O 0.22420(8) 0.80931(12) 0.34202(7) 0.0239(2) Uani 1 1 d . . . . .
C11 C 0.25050(11) 0.85311(16) 0.45458(9) 0.0211(3) Uani 1 1 d . . . . .
H11A H 0.180416 0.811220 0.493458 0.025 Uiso 1 1 calc R U . . .
H11B H 0.255412 0.984060 0.462216 0.025 Uiso 1 1 calc R U . . .
C12 C 0.37253(11) 0.77165(15) 0.50802(9) 0.0198(2) Uani 1 1 d . . . . .
H12A H 0.395665 0.826756 0.580429 0.024 Uiso 1 1 calc R U . . .
H12B H 0.360526 0.642624 0.518916 0.024 Uiso 1 1 calc R U . . .
N13 N 0.47370(9) 0.79917(13) 0.44022(7) 0.0191(2) Uani 1 1 d . . . . .
C14 C 0.44375(11) 0.77224(16) 0.32232(9) 0.0210(3) Uani 1 1 d . . . . .
H14A H 0.433117 0.643819 0.306123 0.025 Uiso 1 1 calc R U . . .
H14B H 0.512964 0.817753 0.283665 0.025 Uiso 1 1 calc R U . . .
C15 C 0.32358(11) 0.87081(17) 0.28435(9) 0.0236(3) Uani 1 1 d . . . . .
H15A H 0.336227 0.999900 0.297011 0.028 Uiso 1 1 calc R U . . .
H15B H 0.300977 0.851707 0.205134 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.3218(14) . ?
N1 C5 1.3436(14) . ?
N2 N3 1.3459(13) . ?
N2 C6 1.4491(15) . ?
N3 C4 1.3394(15) . ?
C4 N7 1.3618(15) . ?
C4 C5 1.4159(16) . ?
C5 N8 1.3992(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 H7A 0.893(19) . ?
N7 H7B 0.860(18) . ?
N8 N9 1.2765(13) . ?
N9 N13 1.3459(13) . ?
O10 C11 1.4237(13) . ?
O10 C15 1.4272(15) . ?
C11 C12 1.5235(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N13 1.4616(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N13 C14 1.4672(14) . ?
C14 C15 1.5129(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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_3
_geom_angle_publ_flag
N2 N1 C5 103.90(9) . . ?
N1 N2 N3 115.60(9) . . ?
N1 N2 C6 122.56(10) . . ?
N3 N2 C6 120.89(10) . . ?
C4 N3 N2 103.92(9) . . ?
N3 C4 N7 122.65(11) . . ?
N3 C4 C5 107.90(10) . . ?
N7 C4 C5 129.45(11) . . ?
N1 C5 N8 118.92(10) . . ?
N1 C5 C4 108.65(10) . . ?
N8 C5 C4 132.29(10) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 N7 H7A 118.8(11) . . ?
C4 N7 H7B 118.6(11) . . ?
H7A N7 H7B 122.2(16) . . ?
N9 N8 C5 111.11(9) . . ?
N8 N9 N13 114.19(9) . . ?
C11 O10 C15 109.77(9) . . ?
O10 C11 C12 113.01(9) . . ?
O10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
O10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N13 C12 C11 110.70(9) . . ?
N13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N9 N13 C12 118.96(9) . . ?
N9 N13 C14 112.21(9) . . ?
C12 N13 C14 117.27(9) . . ?
N13 C14 C15 108.58(9) . . ?
N13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O10 C15 C14 110.26(9) . . ?
O10 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
O10 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?

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
C5 N1 N2 N3 -1.18(13) . . . . ?
C5 N1 N2 C6 -170.08(10) . . . . ?
N1 N2 N3 C4 1.43(13) . . . . ?
C6 N2 N3 C4 170.53(10) . . . . ?
N2 N3 C4 N7 178.82(12) . . . . ?
N2 N3 C4 C5 -1.03(12) . . . . ?
N2 N1 C5 N8 176.62(10) . . . . ?
N2 N1 C5 C4 0.43(12) . . . . ?
N3 C4 C5 N1 0.40(13) . . . . ?
N7 C4 C5 N1 -179.44(13) . . . . ?
N3 C4 C5 N8 -175.09(12) . . . . ?
N7 C4 C5 N8 5.1(2) . . . . ?
N1 C5 N8 N9 177.62(10) . . . . ?
C4 C5 N8 N9 -7.26(18) . . . . ?
C5 N8 N9 N13 -179.10(9) . . . . ?
C15 O10 C11 C12 -59.43(12) . . . . ?
O10 C11 C12 N13 46.80(13) . . . . ?
N8 N9 N13 C12 -14.95(14) . . . . ?
N8 N9 N13 C14 -157.27(10) . . . . ?
C11 C12 N13 N9 177.00(9) . . . . ?
C11 C12 N13 C14 -42.55(13) . . . . ?
N9 N13 C14 C15 -168.88(9) . . . . ?
C12 N13 C14 C15 48.11(13) . . . . ?
C11 O10 C15 C14 65.24(12) . . . . ?
N13 C14 C15 O10 -57.98(12) . . . . ?

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
N7 H7B N9 0.860(18) 2.362(17) 2.8859(15) 119.7(14) . yes
N7 H7A N3 0.893(19) 2.183(19) 3.0664(15) 170.2(16) 3_766 yes

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_a1799
_database_code_depnum_ccdc_archive 'CCDC 2382725'
loop_
_audit_author_name
_audit_author_address
'Ivan Fedyanin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H3 N6, Cl'
_chemical_formula_sum            'C2 H3 Cl N6'
_chemical_formula_weight         146.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.5074(3)
_cell_length_b                   13.0530(6)
_cell_length_c                   7.7581(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.532(2)
_cell_angle_gamma                90
_cell_volume                     599.49(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3846
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      30.54

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.547
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_detector_type            'Bruker PHOTON II CPAD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9814
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.121
_diffrn_reflns_theta_max         30.078
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1749
_reflns_number_gt                1483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.0531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1749
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.80993(5) 0.55423(2) 0.23210(4) 0.01904(10) Uani 1 1 d . . . . .
N1 N 0.31788(17) 0.71451(8) 0.50159(14) 0.0184(2) Uani 1 1 d . . . . .
N2 N 0.41202(18) 0.68634(8) 0.39264(14) 0.0210(2) Uani 1 1 d . . . . .
N3 N 0.59049(17) 0.62188(7) 0.49226(14) 0.0169(2) Uani 1 1 d . . . . .
H3 H 0.674(3) 0.5973(12) 0.430(2) 0.037(4) Uiso 1 1 d . . . . .
N4 N 0.76725(19) 0.55110(8) 0.80276(15) 0.0204(2) Uani 1 1 d . . . . .
H4A H 0.776(3) 0.5504(11) 0.915(3) 0.038(5) Uiso 1 1 d . . . . .
H4B H 0.875(3) 0.5187(14) 0.782(2) 0.039(5) Uiso 1 1 d . . . . .
N5 N 0.37753(16) 0.68050(7) 0.81989(14) 0.0165(2) Uani 1 1 d . . . . .
N6 N 0.33183(19) 0.68816(8) 0.94155(15) 0.0245(2) Uani 1 1 d . . . . .
C4 C 0.61493(18) 0.60824(8) 0.67190(15) 0.0141(2) Uani 1 1 d . . . . .
C5 C 0.43616(18) 0.66840(8) 0.67464(15) 0.0144(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.2865(14) . ?
N1 C5 1.3780(14) . ?
N2 N3 1.3816(14) . ?
N3 C4 1.3473(14) . ?
N3 H3 0.921(16) . ?
N4 C4 1.3167(15) . ?
N4 H4A 0.85(2) . ?
N4 H4B 0.892(17) . ?
N5 N6 1.1056(14) . ?
N5 C5 1.3407(14) . ?
C4 C5 1.4110(15) . ?

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_3
_geom_angle_publ_flag
N2 N1 C5 106.83(10) . . ?
N1 N2 N3 108.99(9) . . ?
C4 N3 N2 111.71(9) . . ?
C4 N3 H3 130.9(11) . . ?
N2 N3 H3 117.4(10) . . ?
C4 N4 H4A 120.2(12) . . ?
C4 N4 H4B 121.7(11) . . ?
H4A N4 H4B 117.6(16) . . ?
N6 N5 C5 178.19(12) . . ?
N4 C4 N3 126.88(10) . . ?
N4 C4 C5 131.68(11) . . ?
N3 C4 C5 101.42(9) . . ?
N5 C5 N1 121.92(10) . . ?
N5 C5 C4 127.04(10) . . ?
N1 C5 C4 111.03(10) . . ?

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
C5 N1 N2 N3 0.21(12) . . . . ?
N1 N2 N3 C4 -0.56(13) . . . . ?
N2 N3 C4 N4 179.56(11) . . . . ?
N2 N3 C4 C5 0.61(12) . . . . ?
N2 N1 C5 N5 -178.57(10) . . . . ?
N2 N1 C5 C4 0.17(13) . . . . ?
N4 C4 C5 N5 -0.7(2) . . . . ?
N3 C4 C5 N5 178.18(11) . . . . ?
N4 C4 C5 N1 -179.35(12) . . . . ?
N3 C4 C5 N1 -0.48(12) . . . . ?

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
N3 H3 Cl1 0.921(16) 2.141(17) 3.0473(10) 167.6(15) . yes
N4 H4A Cl1 0.85(2) 2.38(2) 3.2257(11) 177.6(16) 1_556 yes
N4 H4B Cl1 0.892(17) 2.301(17) 3.1862(11) 171.7(15) 3_766 yes

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068

