PKB

For band conformations, see: Cremer & Pople (1975 ?)

December 16, 2022

For band conformations, see: Cremer & Pople (1975 ?). potential = 0.29 e ??3 min = ?0.22 e ??3 Data collection: (Bruker, 2009 ?); cell refinement: (Bruker, 2009 ?); data decrease: (Sheldrick, 2008 ?); plan(s) utilized G6PD activator AG1 to refine framework: and (Spek, 2009 ?). ? Desk 1 Hydrogen-bond geometry (?, ) = 2= 322.37= 8.6988 (17) ?Cell variables from 7782 reflections= 9.4830 (19) ? = 2.6C31.7= 11.837 (4) ? = 0.09 mm?1 = 107.293 (4)= 100 K = 100.354 (5)Stop, colourless = 108.346 (3)0.40 0.21 0.13 mm= 843.7 (3) ?3 Open up in another window Data collection Bruker APEXII DUO CCD diffractometer3264 unbiased reflectionsRadiation source: fine-focus covered tube2911 reflections with 2(= ?1010= ?111113322 measured reflections= ?1414 Open up in another window Refinement Refinement on = 1.11= 1/[2(= (and goodness of in shape derive from derive from set to no for detrimental em F /em 2. The threshold appearance of em F /em 2 ( em F /em 2) can be used only for determining em R /em -elements(gt) em etc /em . and isn’t relevant to the decision of reflections for refinement. em R /em -elements predicated on em F /em 2 are statistically about doubly huge as those predicated on em F /em , and em R /em – elements predicated on ALL data will be even bigger. Open up in another screen Fractional atomic coordinates and equal or isotropic isotropic displacement variables (?2) em x /em em /em y em z /em em U /em iso*/ em U /em eqO10.72298 (12)0.49965 (12)?0.03577 (8)0.0272 (2)O21.41202 (12)1.13027 (10)0.43430 (9)0.0232 (2)N11.21447 (13)0.71967 (13)0.29969 (10)0.0197 (2)N21.34466 (13)0.85605 (12)0.38574 (9)0.0190 (2)C11.31074 (15)0.97528 (15)0.36573 (11)0.0185 (3)C21.16205 (16)0.91874 (15)0.26795 (12)0.0211 (3)H2A1.11360.97910.23660.025*C31.10286 (15)0.75316 (15)0.22806 (11)0.0185 (3)C40.95185 (16)0.62751 (15)0.13126 (11)0.0201 (3)C50.87164 (16)0.46384 (15)0.11997 (12)0.0222 (3)H5A0.90760.41690.17250.027*C60.73478 (17)0.39202 (16)0.01874 (12)0.0252 (3)C70.85745 (16)0.64286 (16)0.03429 (12)0.0240 (3)C80.8742 (2)0.77483 (18)?0.01199 (14)0.0344 (3)H8A0.99220.84140.00890.052*H8B0.81660.83820.02570.052*H8C0.82460.7301?0.10050.052*C90.59939 (19)0.22804 (18)?0.04258 (14)0.0342 (3)H9A0.61860.16320.00270.051*H9B0.60110.1810?0.12600.051*H9C0.49090.2338?0.04410.051*O30.08857 (11)0.22838 (11)0.42456 (9)0.0236 (2)O40.06433 (11)0.42612 (11)0.36063 (9)0.0244 (2)N30.29597 (14)0.35988 (13)0.36500 (10)0.0209 (2)N40.37772 (13)0.48909 (12)0.33504 (10)0.0201 (2)C10?0.21443 (18)0.07821 (18)0.31978 (15)0.0346 (3)H10A?0.32330.04710.33380.052*H10B?0.1904?0.01530.28710.052*H10C?0.21540.13020.26150.052*C11?0.07996 (17)0.19197 (17)0.44018 (13)0.0267 (3)H11A?0.09840.29050.46950.032*H11B?0.08780.14430.50210.032*C120.14196 (16)0.34622 (14)0.38212 (11)0.0194 (3)C130.52197 (16)0.50193 (15)0.31731 (11)0.0212 (3)C140.60676 (18)0.38865 (18)0.32513 (14)0.0300 (3)H14A0.61550.37770.40390.045*H14B0.71830.42990.31690.045*H14C0.54080.28560.25960.045*C150.61073 (17)0.64131 (16)0.28562 (13)0.0249 (3)H15A0.54360.70440.28430.037*H15B0.62590.60250.20540.037*H15C0.71960.70630.34680.037*H1N11.211 (2)0.626 (2)0.3012 (15)0.033 (4)*H1N30.347 (2)0.304 (2)0.3897 (15)0.031 (4)*H1O21.496 (3)1.138 (2)0.500 (2)0.057 (6)* Open up in another screen Atomic displacement variables (?2) em U /em 11 em U /em 22 em U /em 33 em U /em 12 em U /em 13 em U /em 23O10.0228 (5)0.0284 (5)0.0227 (5)0.0062 (4)0.0009 (4)0.0068 (4)O20.0222 (5)0.0154 (4)0.0274 (5)0.0068 (4)?0.0018 (4)0.0078 (4)N10.0200 (5)0.0146 (5)0.0221 (5)0.0065 (4)0.0026 G6PD activator AG1 (4)0.0061 (4)N20.0178 (5)0.0157 (5)0.0215 (5)0.0065 (4)0.0028 (4)0.0061 (4)C10.0190 (6)0.0173 (6)0.0212 (6)0.0085 (5)0.0067 (5)0.0080 (5)C20.0209 (6)0.0212 (6)0.0231 (6)0.0115 (5)0.0041 (5)0.0090 (5)C30.0174 (6)0.0216 (6)0.0187 (6)0.0095 (5)0.0070 (5)0.0079 (5)C40.0190 (6)0.0218 (6)0.0194 (6)0.0090 (5)0.0073 (5)0.0059 (5)C50.0215 (6)0.0224 (6)0.0217 (6)0.0084 (5)0.0074 (5)0.0069 (5)C60.0233 (7)0.0258 (7)0.0243 (7)0.0080 (5)0.0089 (5)0.0073 (5)C70.0211 (6)0.0246 (7)0.0221 (6)0.0075 (5)0.0043 (5)0.0060 (5)C80.0364 (8)0.0329 (8)0.0294 (7)0.0115 (7)?0.0003 (6)0.0139 (6)C90.0279 (7)0.0295 (8)0.0323 (8)0.0019 (6)0.0049 (6)0.0067 (6)O30.0212 (5)0.0240 (5)0.0319 (5)0.0101 (4)0.0109 (4)0.0159 (4)O40.0234 (5)0.0235 (5)0.0314 (5)0.0129 (4)0.0088 (4)0.0133 (4)N30.0214 (5)0.0195 (5)0.0282 (6)0.0108 (5)0.0090 (4)0.0139 (5)N40.0217 (5)0.0185 (5)0.0218 (5)0.0084 (4)0.0064 (4)0.0093 (4)C100.0259 (7)0.0307 (8)0.0430 (9)0.0076 (6)0.0118 (6)0.0112 (7)C110.0232 (7)0.0288 (7)0.0340 (7)0.0104 (6)0.0152 (6)0.0156 (6)C120.0218 (6)0.0168 (6)0.0187 (6)0.0079 (5)0.0045 (5)0.0063 (5)C130.0221 (6)0.0226 (6)0.0196 (6)0.0100 (5)0.0061 (5)0.0079 (5)C140.0310 (7)0.0334 (8)0.0411 (8)0.0207 (6)0.0195 (6)0.0215 (7)C150.0234 (7)0.0261 (7)0.0293 (7)0.0108 (5)0.0100 (5)0.0138 (6) Open up in another window Geometric variables (?, ) O1C71.3719?(16)C9H9C0.9600O1C61.3792?(17)O3C121.3445?(15)O2C11.3468?(15)O3C111.4558?(15)O2H1O20.93?(2)O4C121.2124?(15)N1C31.3493?(16)N3C121.3625?(17)N1N21.3685?(14)N3N41.3905?(15)N1H1N10.883?(18)N3H1N30.872?(18)N2C11.3288?(16)N4C131.2834?(17)C1C21.3988?(18)C10C111.502?(2)C2C31.3844?(18)C10H10A0.9600C2H2A0.9300C10H10B0.9600C3C41.4561?(18)C10H10C0.9600C4C71.3597?(19)C11H11A0.9700C4C51.4405?(18)C11H11B0.9700C5C61.3448?(19)C13C141.4967?(19)C5H5A0.9300C13C151.4967?(18)C6C91.4835?(19)C14H14A0.9600C7C81.486?(2)C14H14B0.9600C8H8A0.9600C14H14C0.9600C8H8B0.9600C15H15A0.9600C8H8C0.9600C15H15B0.9600C9H9A0.9600C15H15C0.9600C9H9B0.9600C7O1C6107.17?(10)H9AC9H9C109.5C1O2H1O2110.5?(13)H9BC9H9C109.5C3N1N2111.95?(10)C12O3C11115.88?(10)C3N1H1N1129.8?(11)C12N3N4116.20?(11)N2N1H1N1118.1?(11)C12N3H1N3119.0?(11)C1N2N1104.49?(10)N4N3H1N3123.2?(11)N2C1O2121.83?(11)C13N4N3116.67?(11)N2C1C2111.95?(11)C11C10H10A109.5O2C1C2126.22?(11)C11C10H10B109.5C3C2C1104.84?(11)H10AC10H10B109.5C3C2H2A127.6C11C10H10C109.5C1C2H2A127.6H10AC10H10C109.5N1C3C2106.77?(11)H10BC10H10C109.5N1C3C4122.08?(11)O3C11C10110.77?(11)C2C3C4131.15?(12)O3C11H11A109.5C7C4C5106.49?(11)C10C11H11A109.5C7C4C3126.43?(12)O3C11H11B109.5C5C4C3127.08?(12)C10C11H11B109.5C6C5C4106.74?(12)H11AC11H11B108.1C6C5H5A126.6O4C12O3125.45?(12)C4C5H5A126.6O4C12N3125.31?(12)C5C6O1109.97?(12)O3C12N3109.22?(10)C5C6C9134.00?(13)N4C13C14125.22?(12)O1C6C9116.02?(12)N4C13C15116.82?(12)C4C7O1109.62?(12)C14C13C15117.96?(11)C4C7C8134.17?(13)C13C14H14A109.5O1C7C8116.15?(11)C13C14H14B109.5C7C8H8A109.5H14AC14H14B109.5C7C8H8B109.5C13C14H14C109.5H8AC8H8B109.5H14AC14H14C109.5C7C8H8C109.5H14BC14H14C109.5H8AC8H8C109.5C13C15H15A109.5H8BC8H8C109.5C13C15H15B109.5C6C9H9A109.5H15AC15H15B109.5C6C9H9B109.5C13C15H15C109.5H9AC9H9B109.5H15AC15H15C109.5C6C9H9C109.5H15BC15H15C109.5C3N1N2C10.09?(13)C7O1C6C50.06?(14)N1N2C1O2179.58?(11)C7O1C6C9179.60?(11)N1N2C1C2?0.44?(14)C5C4C7O10.55?(14)N2C1C2C30.62?(14)C3C4C7O1?178.68?(11)O2C1C2C3?179.40?(11)C5C4C7C8?176.26?(16)N2N1C3C20.30?(14)C3C4C7C84.5?(2)N2N1C3C4?178.86?(10)C6O1C7C4?0.39?(14)C1C2C3N1?0.53?(13)C6O1C7C8177.06?(12)C1C2C3C4178.51?(12)C12N3N4C13?179.21?(11)N1C3C4C7?161.23?(13)C12O3C11C1084.10?(14)C2C3C4C719.8?(2)C11O3C12O42.70?(18)N1C3C4C519.70?(19)C11O3C12N3?176.27?(10)C2C3C4C5?159.23?(13)N4N3C12O48.26?(18)C7C4C5C6?0.50?(14)N4N3C12O3?172.77?(10)C3C4C5C6178.72?(12)N3N4C13C140.65?(19)C4C5C6O10.27?(14)N3N4C13C15?179.72?(11)C4C5C6C9?179.15?(15) Open up in another screen Hydrogen-bond geometry (?, ) em D /em H em A /em em D /em HH em A /em em D /em em A /em em D /em H em A /em N1H1N1O4we0.883?(18)2.304?(19)3.0363?(19)140.1?(16)N1H1N1N4we0.883?(18)2.288?(19)3.043?(2)143.1?(16)N3H1N3O2ii0.872?(18)2.076?(19)2.9293?(19)166.7?(18)O2H1O2N2iii0.93?(2)1.73?(2)2.6602?(17)176?(2)C5H5AO4we0.932.353.212?(2)153C11H11BCg2iv0.972.713.498?(20)138 Open up in another window Symmetry rules: (i actually) em x /em +1, em con /em , em z /em ; (ii) em x /em ?1, em y /em ?1, em z /em ; (iii) ? em x /em +3, ? em /em +2 y, ? em z /em +1; (iv) ? em x /em +1, ? em /em +1 y, ? em z /em +1. Footnotes Supplementary data and statistics because of this paper can be found in the IUCr digital archives (Guide: HB5696)..DOI: 10.1107/S1600536810043886/hb5696Isup2.hkl e-66-o3020-Isup2.hkl (160K) GUID:?D173AB19-4328-4E60-A68D-A1A80BE32C3B Additional supplementary textiles: crystallographic information; 3D watch; checkCIF report Abstract In the title 1:1 adduct, C6H12N2O2C9H10N2O2, the utmost deviations in the 1(2009 ?, 2010 ?). (Bruker, 2009 ?); cell refinement: (Bruker, 2009 ?); data decrease: (Sheldrick, 2008 ?); plan(s) utilized to refine framework: and (Spek, 2009 ?). ? Desk 1 Hydrogen-bond geometry (?, ) = 2= 322.37= 8.6988 (17) ?Cell variables from 7782 reflections= 9.4830 (19) ? = 2.6C31.7= 11.837 (4) ? = 0.09 mm?1 = 107.293 (4)= 100 K = 100.354 (5)Stop, colourless = 108.346 (3)0.40 0.21 0.13 mm= Dll4 843.7 (3) ?3 Open up in another window Data collection Bruker APEXII DUO CCD diffractometer3264 unbiased reflectionsRadiation source: fine-focus covered tube2911 reflections with 2(= ?1010= ?111113322 measured reflections= ?1414 Open up in another window Refinement Refinement on = 1.11= 1/[2(= (and goodness of in shape derive from derive from set to no for detrimental em F /em 2. The threshold appearance of em F /em 2 ( em F /em 2) can be used only for determining em R /em -elements(gt) em etc /em . and isn’t relevant to the decision of reflections for refinement. em R /em -elements predicated on em F /em 2 are statistically about doubly huge as those predicated on em F /em , and em R /em – elements predicated on ALL data will end up being even larger. Open up in another screen Fractional atomic coordinates and isotropic or similar isotropic displacement variables (?2) em x /em em con /em em z /em em U /em iso*/ em U /em eqO10.72298 (12)0.49965 (12)?0.03577 (8)0.0272 (2)O21.41202 (12)1.13027 (10)0.43430 (9)0.0232 (2)N11.21447 (13)0.71967 (13)0.29969 (10)0.0197 (2)N21.34466 (13)0.85605 (12)0.38574 (9)0.0190 (2)C11.31074 (15)0.97528 (15)0.36573 (11)0.0185 (3)C21.16205 (16)0.91874 (15)0.26795 (12)0.0211 (3)H2A1.11360.97910.23660.025*C31.10286 (15)0.75316 (15)0.22806 (11)0.0185 (3)C40.95185 (16)0.62751 (15)0.13126 (11)0.0201 (3)C50.87164 (16)0.46384 (15)0.11997 (12)0.0222 (3)H5A0.90760.41690.17250.027*C60.73478 (17)0.39202 (16)0.01874 (12)0.0252 (3)C70.85745 (16)0.64286 (16)0.03429 (12)0.0240 (3)C80.8742 (2)0.77483 (18)?0.01199 (14)0.0344 (3)H8A0.99220.84140.00890.052*H8B0.81660.83820.02570.052*H8C0.82460.7301?0.10050.052*C90.59939 (19)0.22804 (18)?0.04258 (14)0.0342 (3)H9A0.61860.16320.00270.051*H9B0.60110.1810?0.12600.051*H9C0.49090.2338?0.04410.051*O30.08857 (11)0.22838 (11)0.42456 (9)0.0236 (2)O40.06433 (11)0.42612 (11)0.36063 (9)0.0244 (2)N30.29597 (14)0.35988 (13)0.36500 (10)0.0209 (2)N40.37772 (13)0.48909 (12)0.33504 (10)0.0201 (2)C10?0.21443 (18)0.07821 (18)0.31978 (15)0.0346 (3)H10A?0.32330.04710.33380.052*H10B?0.1904?0.01530.28710.052*H10C?0.21540.13020.26150.052*C11?0.07996 (17)0.19197 (17)0.44018 (13)0.0267 (3)H11A?0.09840.29050.46950.032*H11B?0.08780.14430.50210.032*C120.14196 (16)0.34622 (14)0.38212 (11)0.0194 (3)C130.52197 (16)0.50193 G6PD activator AG1 (15)0.31731 (11)0.0212 (3)C140.60676 (18)0.38865 (18)0.32513 (14)0.0300 (3)H14A0.61550.37770.40390.045*H14B0.71830.42990.31690.045*H14C0.54080.28560.25960.045*C150.61073 (17)0.64131 (16)0.28562 (13)0.0249 (3)H15A0.54360.70440.28430.037*H15B0.62590.60250.20540.037*H15C0.71960.70630.34680.037*H1N11.211 (2)0.626 (2)0.3012 (15)0.033 (4)*H1N30.347 (2)0.304 (2)0.3897 (15)0.031 (4)*H1O21.496 (3)1.138 (2)0.500 (2)0.057 (6)* Open up in another screen Atomic displacement variables (?2) em U /em 11 em U /em 22 em U /em 33 em U /em 12 em U /em 13 em U /em 23O10.0228 (5)0.0284 (5)0.0227 (5)0.0062 (4)0.0009 (4)0.0068 (4)O20.0222 (5)0.0154 (4)0.0274 (5)0.0068 (4)?0.0018 (4)0.0078 (4)N10.0200 (5)0.0146 (5)0.0221 (5)0.0065 (4)0.0026 (4)0.0061 (4)N20.0178 (5)0.0157 (5)0.0215 (5)0.0065 (4)0.0028 (4)0.0061 (4)C10.0190 (6)0.0173 (6)0.0212 (6)0.0085 (5)0.0067 (5)0.0080 (5)C20.0209 (6)0.0212 (6)0.0231 (6)0.0115 (5)0.0041 (5)0.0090 (5)C30.0174 (6)0.0216 (6)0.0187 (6)0.0095 (5)0.0070 (5)0.0079 (5)C40.0190 (6)0.0218 (6)0.0194 (6)0.0090 (5)0.0073 (5)0.0059 (5)C50.0215 (6)0.0224 (6)0.0217 (6)0.0084 (5)0.0074 (5)0.0069 (5)C60.0233 (7)0.0258 (7)0.0243 (7)0.0080 (5)0.0089 (5)0.0073 (5)C70.0211 (6)0.0246 (7)0.0221 (6)0.0075 (5)0.0043 (5)0.0060 (5)C80.0364 (8)0.0329 (8)0.0294 (7)0.0115 (7)?0.0003 (6)0.0139 (6)C90.0279 (7)0.0295 (8)0.0323 (8)0.0019 (6)0.0049 (6)0.0067 (6)O30.0212 (5)0.0240 (5)0.0319 (5)0.0101 (4)0.0109 (4)0.0159 (4)O40.0234 (5)0.0235 (5)0.0314 (5)0.0129 (4)0.0088 (4)0.0133 (4)N30.0214 (5)0.0195 (5)0.0282 (6)0.0108 (5)0.0090 (4)0.0139 (5)N40.0217 (5)0.0185 (5)0.0218 (5)0.0084 (4)0.0064 (4)0.0093 (4)C100.0259 (7)0.0307 (8)0.0430 (9)0.0076 (6)0.0118 (6)0.0112 (7)C110.0232 (7)0.0288 (7)0.0340 (7)0.0104 (6)0.0152 (6)0.0156 (6)C120.0218 (6)0.0168 (6)0.0187 (6)0.0079 (5)0.0045 (5)0.0063 (5)C130.0221 (6)0.0226 (6)0.0196 (6)0.0100 (5)0.0061 (5)0.0079 (5)C140.0310 (7)0.0334 (8)0.0411 (8)0.0207 (6)0.0195 (6)0.0215 (7)C150.0234 (7)0.0261 (7)0.0293 (7)0.0108 (5)0.0100 (5)0.0138 (6) Open up in another window Geometric variables (?, ) O1C71.3719?(16)C9H9C0.9600O1C61.3792?(17)O3C121.3445?(15)O2C11.3468?(15)O3C111.4558?(15)O2H1O20.93?(2)O4C121.2124?(15)N1C31.3493?(16)N3C121.3625?(17)N1N21.3685?(14)N3N41.3905?(15)N1H1N10.883?(18)N3H1N30.872?(18)N2C11.3288?(16)N4C131.2834?(17)C1C21.3988?(18)C10C111.502?(2)C2C31.3844?(18)C10H10A0.9600C2H2A0.9300C10H10B0.9600C3C41.4561?(18)C10H10C0.9600C4C71.3597?(19)C11H11A0.9700C4C51.4405?(18)C11H11B0.9700C5C61.3448?(19)C13C141.4967?(19)C5H5A0.9300C13C151.4967?(18)C6C91.4835?(19)C14H14A0.9600C7C81.486?(2)C14H14B0.9600C8H8A0.9600C14H14C0.9600C8H8B0.9600C15H15A0.9600C8H8C0.9600C15H15B0.9600C9H9A0.9600C15H15C0.9600C9H9B0.9600C7O1C6107.17?(10)H9AC9H9C109.5C1O2H1O2110.5?(13)H9BC9H9C109.5C3N1N2111.95?(10)C12O3C11115.88?(10)C3N1H1N1129.8?(11)C12N3N4116.20?(11)N2N1H1N1118.1?(11)C12N3H1N3119.0?(11)C1N2N1104.49?(10)N4N3H1N3123.2?(11)N2C1O2121.83?(11)C13N4N3116.67?(11)N2C1C2111.95?(11)C11C10H10A109.5O2C1C2126.22?(11)C11C10H10B109.5C3C2C1104.84?(11)H10AC10H10B109.5C3C2H2A127.6C11C10H10C109.5C1C2H2A127.6H10AC10H10C109.5N1C3C2106.77?(11)H10BC10H10C109.5N1C3C4122.08?(11)O3C11C10110.77?(11)C2C3C4131.15?(12)O3C11H11A109.5C7C4C5106.49?(11)C10C11H11A109.5C7C4C3126.43?(12)O3C11H11B109.5C5C4C3127.08?(12)C10C11H11B109.5C6C5C4106.74?(12)H11AC11H11B108.1C6C5H5A126.6O4C12O3125.45?(12)C4C5H5A126.6O4C12N3125.31?(12)C5C6O1109.97?(12)O3C12N3109.22?(10)C5C6C9134.00?(13)N4C13C14125.22?(12)O1C6C9116.02?(12)N4C13C15116.82?(12)C4C7O1109.62?(12)C14C13C15117.96?(11)C4C7C8134.17?(13)C13C14H14A109.5O1C7C8116.15?(11)C13C14H14B109.5C7C8H8A109.5H14AC14H14B109.5C7C8H8B109.5C13C14H14C109.5H8AC8H8B109.5H14AC14H14C109.5C7C8H8C109.5H14BC14H14C109.5H8AC8H8C109.5C13C15H15A109.5H8BC8H8C109.5C13C15H15B109.5C6C9H9A109.5H15AC15H15B109.5C6C9H9B109.5C13C15H15C109.5H9AC9H9B109.5H15AC15H15C109.5C6C9H9C109.5H15BC15H15C109.5C3N1N2C10.09?(13)C7O1C6C50.06?(14)N1N2C1O2179.58?(11)C7O1C6C9179.60?(11)N1N2C1C2?0.44?(14)C5C4C7O10.55?(14)N2C1C2C30.62?(14)C3C4C7O1?178.68?(11)O2C1C2C3?179.40?(11)C5C4C7C8?176.26?(16)N2N1C3C20.30?(14)C3C4C7C84.5?(2)N2N1C3C4?178.86?(10)C6O1C7C4?0.39?(14)C1C2C3N1?0.53?(13)C6O1C7C8177.06?(12)C1C2C3C4178.51?(12)C12N3N4C13?179.21?(11)N1C3C4C7?161.23?(13)C12O3C11C1084.10?(14)C2C3C4C719.8?(2)C11O3C12O42.70?(18)N1C3C4C519.70?(19)C11O3C12N3?176.27?(10)C2C3C4C5?159.23?(13)N4N3C12O48.26?(18)C7C4C5C6?0.50?(14)N4N3C12O3?172.77?(10)C3C4C5C6178.72?(12)N3N4C13C140.65?(19)C4C5C6O10.27?(14)N3N4C13C15?179.72?(11)C4C5C6C9?179.15?(15) Open up in another screen Hydrogen-bond geometry (?, ) em D /em H em A /em em D /em HH em A /em em D /em em A /em em D /em H em A /em N1H1N1O4we0.883?(18)2.304?(19)3.0363?(19)140.1?(16)N1H1N1N4we0.883?(18)2.288?(19)3.043?(2)143.1?(16)N3H1N3O2ii0.872?(18)2.076?(19)2.9293?(19)166.7?(18)O2H1O2N2iii0.93?(2)1.73?(2)2.6602?(17)176?(2)C5H5AO4we0.932.353.212?(2)153C11H11BCg2iv0.972.713.498?(20)138 Open up in another window Symmetry rules: (i actually) em x /em +1, em con /em , em z /em ; (ii) em x /em ?1, em y /em ?1, em z /em ; (iii) ? em x /em +3, ? em con /em +2, ? em z /em +1; (iv) ? em x /em +1, ? em con /em +1, ? em z /em +1. Footnotes Supplementary data and statistics because of this paper can be found in the IUCr digital archives (Guide: HB5696)..