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. 2023 Jun 13;79(Pt 7):626–632. doi: 10.1107/S205698902300498X
U11 U22 U33 U12 U13 U23
Fe1A 0.01549 (19) 0.0134 (2) 0.01623 (19) −0.00060 (16) 0.00133 (14) 0.00003 (16)
O1A 0.0235 (10) 0.0133 (10) 0.0222 (10) −0.0006 (8) 0.0002 (8) −0.0005 (8)
N1A 0.0236 (12) 0.0205 (13) 0.0219 (12) −0.0004 (10) −0.0004 (9) 0.0023 (10)
N2A 0.0257 (12) 0.0216 (13) 0.0264 (13) −0.0041 (10) 0.0068 (10) −0.0062 (10)
N3A 0.0202 (12) 0.0248 (13) 0.0250 (12) −0.0038 (10) 0.0026 (10) 0.0022 (10)
C1A 0.0190 (12) 0.0185 (14) 0.0168 (12) −0.0016 (10) 0.0016 (10) −0.0001 (10)
C2A 0.0164 (12) 0.0166 (13) 0.0223 (14) −0.0021 (10) 0.0003 (10) 0.0002 (10)
C3A 0.0221 (13) 0.0143 (13) 0.0200 (13) 0.0004 (10) 0.0008 (10) −0.0008 (10)
C4A 0.0190 (13) 0.0210 (15) 0.0173 (13) −0.0013 (11) −0.0004 (10) 0.0004 (10)
C5A 0.0171 (12) 0.0166 (14) 0.0167 (12) −0.0010 (10) −0.0007 (10) −0.0007 (10)
C6A 0.0145 (11) 0.0189 (14) 0.0159 (12) −0.0017 (10) −0.0022 (9) −0.0005 (10)
C7A 0.0161 (12) 0.0164 (14) 0.0175 (12) −0.0012 (10) −0.0016 (9) −0.0015 (10)
C8A 0.0164 (12) 0.0160 (13) 0.0175 (12) −0.0026 (10) −0.0023 (10) −0.0014 (10)
C9A 0.0220 (13) 0.0186 (14) 0.0194 (13) 0.0019 (11) 0.0045 (10) 0.0031 (11)
C10A 0.0215 (14) 0.0264 (16) 0.0226 (14) −0.0013 (12) −0.0015 (11) −0.0009 (12)
C11A 0.0252 (14) 0.0194 (15) 0.0288 (16) −0.0034 (11) 0.0016 (12) −0.0035 (12)
C12A 0.0239 (14) 0.0200 (15) 0.0221 (14) 0.0010 (11) 0.0065 (11) 0.0003 (11)
C13A 0.0380 (18) 0.0167 (15) 0.0353 (17) 0.0011 (13) 0.0021 (14) −0.0014 (13)
C14A 0.0407 (19) 0.0238 (17) 0.0363 (18) 0.0106 (14) 0.0040 (15) 0.0079 (14)
C15A 0.0254 (14) 0.0333 (18) 0.0245 (15) 0.0109 (13) −0.0008 (12) 0.0024 (13)
C16A 0.0211 (13) 0.0254 (16) 0.0230 (14) 0.0028 (11) 0.0016 (11) −0.0015 (11)
C17A 0.0181 (13) 0.0199 (15) 0.0198 (13) 0.0027 (10) 0.0054 (10) −0.0009 (11)
C18A 0.0196 (13) 0.0182 (14) 0.0204 (13) −0.0014 (11) 0.0021 (10) −0.0009 (11)
C19A 0.0222 (13) 0.0191 (14) 0.0226 (14) −0.0042 (11) 0.0069 (11) −0.0038 (11)
C20A 0.0195 (13) 0.0214 (15) 0.0277 (15) 0.0021 (11) 0.0017 (11) −0.0021 (12)
C21A 0.0281 (15) 0.0227 (15) 0.0226 (14) 0.0005 (12) 0.0020 (11) 0.0000 (11)
C22A 0.0297 (15) 0.0167 (14) 0.0259 (15) 0.0011 (11) 0.0091 (12) 0.0024 (11)
C23A 0.047 (2) 0.0261 (17) 0.0285 (16) 0.0037 (14) 0.0164 (15) 0.0036 (13)
C24A 0.053 (2) 0.037 (2) 0.048 (2) 0.0112 (17) 0.0338 (19) 0.0068 (17)
C25A 0.0354 (19) 0.052 (3) 0.061 (3) 0.0202 (17) 0.0257 (18) 0.016 (2)
C26A 0.0270 (16) 0.045 (2) 0.0407 (19) 0.0096 (15) 0.0107 (14) 0.0114 (16)
C27A 0.0230 (14) 0.0229 (15) 0.0278 (15) 0.0012 (11) 0.0069 (11) 0.0064 (12)
C28A 0.0219 (13) 0.0266 (16) 0.0219 (14) −0.0024 (11) 0.0014 (11) 0.0026 (12)
C29A 0.0178 (13) 0.0239 (16) 0.0233 (14) −0.0059 (11) 0.0025 (11) 0.0029 (11)
C30A 0.0261 (14) 0.0229 (16) 0.0279 (15) 0.0000 (12) 0.0026 (12) −0.0013 (12)
C31A 0.0330 (16) 0.0208 (16) 0.0306 (16) −0.0076 (12) −0.0033 (13) 0.0019 (12)
C32A 0.0242 (14) 0.0340 (18) 0.0218 (14) −0.0094 (12) −0.0014 (11) 0.0064 (12)
C33A 0.0339 (18) 0.048 (2) 0.0344 (18) −0.0175 (16) −0.0028 (14) 0.0141 (16)
C34A 0.0286 (18) 0.086 (4) 0.0316 (19) −0.0132 (19) 0.0073 (15) 0.018 (2)
C35A 0.0292 (18) 0.078 (3) 0.0332 (19) 0.0036 (18) 0.0103 (15) 0.0026 (19)
C36A 0.0261 (16) 0.049 (2) 0.0303 (17) 0.0019 (15) 0.0051 (13) −0.0031 (16)
C37A 0.0180 (13) 0.0327 (18) 0.0216 (14) −0.0028 (11) −0.0012 (11) 0.0023 (12)
C38A 0.0217 (13) 0.0205 (15) 0.0262 (15) −0.0013 (11) −0.0005 (11) 0.0019 (12)
C39A 0.0192 (13) 0.0227 (15) 0.0150 (12) 0.0030 (11) −0.0004 (10) 0.0020 (11)
C40A 0.0219 (13) 0.0191 (14) 0.0206 (13) 0.0019 (11) 0.0019 (11) 0.0004 (11)
C41A 0.0235 (14) 0.0311 (17) 0.0236 (14) 0.0031 (12) 0.0050 (11) 0.0033 (12)
C42A 0.0283 (16) 0.0359 (19) 0.0223 (14) 0.0063 (13) 0.0066 (12) −0.0029 (13)
C43A 0.0344 (16) 0.0239 (16) 0.0269 (15) 0.0057 (13) 0.0053 (13) −0.0054 (12)
C44A 0.0244 (14) 0.0218 (15) 0.0238 (14) 0.0015 (11) 0.0027 (11) −0.0014 (11)
C45A 0.0172 (12) 0.0194 (14) 0.0230 (14) 0.0017 (10) 0.0041 (10) 0.0025 (11)
C46A 0.0193 (13) 0.0215 (15) 0.0281 (15) −0.0007 (11) 0.0036 (11) 0.0027 (12)
C47A 0.0262 (15) 0.0192 (15) 0.0399 (18) −0.0007 (12) 0.0036 (13) 0.0074 (13)
C48A 0.0285 (15) 0.0285 (18) 0.0359 (17) 0.0013 (13) 0.0079 (13) 0.0161 (14)
C49A 0.0283 (15) 0.0314 (17) 0.0239 (15) 0.0063 (13) 0.0041 (12) 0.0043 (13)
C50A 0.0227 (13) 0.0214 (15) 0.0231 (14) 0.0024 (11) 0.0035 (11) 0.0011 (11)
C51A 0.0205 (13) 0.0174 (14) 0.0167 (12) 0.0010 (10) 0.0034 (10) 0.0003 (10)
C52A 0.0224 (13) 0.0206 (14) 0.0215 (14) −0.0003 (11) 0.0022 (11) −0.0017 (11)
C53A 0.0204 (14) 0.0339 (18) 0.0276 (15) 0.0047 (12) 0.0044 (11) 0.0029 (13)
C54A 0.0312 (16) 0.0301 (18) 0.0317 (17) 0.0142 (13) 0.0111 (13) 0.0066 (14)
C55A 0.0386 (17) 0.0159 (15) 0.0301 (16) 0.0035 (12) 0.0076 (13) 0.0007 (12)
C56A 0.0241 (14) 0.0185 (15) 0.0247 (14) −0.0017 (11) 0.0037 (11) −0.0018 (11)
C57A 0.0159 (12) 0.0200 (14) 0.0197 (13) 0.0007 (10) −0.0008 (10) 0.0024 (11)
C58A 0.0205 (13) 0.0203 (15) 0.0251 (14) −0.0030 (11) 0.0027 (11) 0.0006 (11)
C59A 0.0246 (14) 0.0250 (16) 0.0326 (16) −0.0049 (12) 0.0019 (12) 0.0076 (13)
C60A 0.0228 (15) 0.0354 (19) 0.0285 (16) −0.0013 (13) 0.0059 (12) 0.0103 (14)
C61A 0.0232 (14) 0.0335 (18) 0.0231 (14) 0.0034 (12) 0.0043 (12) 0.0024 (13)
C62A 0.0205 (13) 0.0221 (15) 0.0217 (14) −0.0009 (11) 0.0016 (11) 0.0014 (11)
Fe1B 0.01538 (19) 0.0150 (2) 0.0168 (2) 0.00048 (16) 0.00164 (15) 0.00101 (16)
O1B 0.0217 (10) 0.0164 (11) 0.0242 (10) −0.0007 (7) −0.0012 (8) 0.0019 (8)
N1B 0.0182 (11) 0.0223 (13) 0.0266 (13) 0.0014 (9) 0.0024 (9) 0.0048 (10)
N2B 0.0259 (12) 0.0201 (13) 0.0303 (13) −0.0019 (10) 0.0082 (10) −0.0017 (10)
N3B 0.0242 (12) 0.0288 (14) 0.0182 (12) 0.0023 (10) 0.0017 (9) −0.0013 (10)
C1B 0.0148 (12) 0.0186 (14) 0.0226 (14) −0.0012 (10) 0.0015 (10) −0.0015 (11)
C2B 0.0217 (13) 0.0168 (14) 0.0199 (13) 0.0024 (10) 0.0019 (10) 0.0011 (10)
C3B 0.0158 (12) 0.0190 (14) 0.0231 (13) 0.0006 (10) −0.0009 (10) 0.0022 (11)
C4B 0.0163 (12) 0.0216 (16) 0.0190 (13) 0.0002 (10) −0.0009 (10) 0.0020 (11)
C5B 0.0146 (12) 0.0179 (14) 0.0215 (13) −0.0003 (10) −0.0006 (10) 0.0004 (11)
C6B 0.0163 (12) 0.0190 (14) 0.0193 (12) 0.0007 (10) −0.0007 (10) 0.0001 (11)
C7B 0.0168 (12) 0.0186 (15) 0.0167 (12) 0.0006 (10) −0.0014 (9) −0.0001 (10)
C8B 0.0190 (12) 0.0178 (14) 0.0188 (13) −0.0010 (10) 0.0009 (10) −0.0012 (11)
C9B 0.0195 (13) 0.0205 (15) 0.0225 (14) 0.0037 (11) 0.0033 (11) 0.0034 (11)
C10B 0.0199 (14) 0.0262 (16) 0.0249 (15) 0.0003 (11) 0.0006 (11) 0.0019 (12)
C11B 0.0210 (14) 0.0271 (16) 0.0234 (14) 0.0038 (12) −0.0002 (11) 0.0049 (12)
C12B 0.0255 (14) 0.0239 (16) 0.0215 (14) 0.0054 (12) 0.0050 (11) 0.0027 (11)
C13B 0.0344 (16) 0.0255 (17) 0.0234 (15) 0.0079 (13) 0.0010 (12) 0.0053 (12)
C14B 0.0471 (19) 0.0192 (16) 0.0274 (16) 0.0036 (13) 0.0050 (14) 0.0048 (12)
C15B 0.0394 (17) 0.0239 (16) 0.0280 (16) −0.0026 (13) 0.0038 (13) −0.0017 (13)
C16B 0.0282 (15) 0.0261 (17) 0.0248 (15) 0.0015 (12) 0.0018 (12) 0.0017 (12)
C17B 0.0217 (13) 0.0210 (15) 0.0215 (14) 0.0036 (11) 0.0045 (11) 0.0025 (11)
C18B 0.0187 (13) 0.0248 (16) 0.0215 (14) 0.0038 (11) 0.0017 (11) 0.0026 (11)
C19B 0.0196 (16) 0.0173 (17) 0.0304 (19) −0.0010 (13) 0.0069 (14) 0.0008 (15)
C20B 0.0245 (16) 0.0259 (18) 0.0241 (17) −0.0002 (13) 0.0043 (13) 0.0024 (14)
C21B 0.0210 (15) 0.0283 (18) 0.0307 (17) −0.0009 (13) 0.0007 (13) −0.0017 (14)
C22B 0.0205 (16) 0.0205 (17) 0.0347 (17) 0.0026 (13) 0.0031 (13) 0.0039 (14)
C23B 0.0197 (16) 0.0295 (19) 0.041 (2) 0.0018 (14) 0.0039 (15) 0.0076 (17)
C24B 0.0253 (16) 0.0265 (18) 0.053 (2) 0.0005 (13) 0.0127 (17) 0.0136 (19)
C25B 0.037 (2) 0.035 (2) 0.041 (2) 0.0037 (16) 0.0168 (17) 0.0135 (18)
C26B 0.0345 (18) 0.035 (2) 0.0312 (19) 0.0017 (15) 0.0074 (15) 0.0055 (16)
C27B 0.0223 (17) 0.022 (2) 0.0308 (18) 0.0012 (14) 0.0062 (14) 0.0021 (14)
C28B 0.0225 (15) 0.0247 (17) 0.0246 (16) −0.0008 (13) 0.0009 (12) −0.0007 (13)
C29B 0.0244 (17) 0.0226 (19) 0.0180 (16) 0.0042 (14) 0.0042 (13) 0.0024 (14)
C30B 0.0213 (16) 0.0259 (17) 0.0216 (15) 0.0003 (13) 0.0033 (13) −0.0005 (12)
C31B 0.0239 (17) 0.0272 (18) 0.0195 (15) 0.0008 (13) −0.0002 (13) −0.0005 (13)
C32B 0.0237 (16) 0.0239 (17) 0.0186 (15) 0.0044 (13) 0.0013 (13) 0.0051 (13)
C33B 0.0341 (18) 0.0293 (19) 0.0204 (16) 0.0072 (14) 0.0064 (13) 0.0031 (13)
C34B 0.0369 (19) 0.040 (2) 0.0251 (18) 0.0136 (16) 0.0144 (15) 0.0086 (15)
C35B 0.0250 (17) 0.043 (2) 0.0357 (19) 0.0058 (15) 0.0117 (14) 0.0155 (16)
C36B 0.0253 (17) 0.037 (2) 0.0305 (18) −0.0027 (14) 0.0041 (14) 0.0079 (15)
C37B 0.0196 (15) 0.024 (2) 0.0234 (19) 0.0030 (13) 0.0026 (14) 0.0056 (15)
C38B 0.0239 (16) 0.027 (2) 0.0215 (16) −0.0025 (14) 0.0002 (13) −0.0002 (14)
C39B 0.0180 (13) 0.0201 (15) 0.0240 (14) −0.0018 (10) 0.0030 (11) 0.0013 (11)
C40B 0.0225 (15) 0.0282 (17) 0.047 (2) 0.0053 (13) 0.0099 (14) 0.0117 (15)
C41B 0.0297 (17) 0.041 (2) 0.061 (3) 0.0050 (15) 0.0252 (17) 0.0108 (18)
C42B 0.0408 (19) 0.041 (2) 0.042 (2) −0.0020 (16) 0.0232 (16) 0.0099 (16)
C43B 0.0313 (17) 0.047 (2) 0.0320 (17) 0.0013 (15) 0.0077 (14) 0.0160 (16)
C44B 0.0239 (14) 0.0328 (18) 0.0301 (16) 0.0023 (13) 0.0072 (12) 0.0105 (13)
C45B 0.0180 (12) 0.0180 (14) 0.0208 (13) 0.0011 (10) 0.0042 (10) 0.0042 (11)
C46B 0.0198 (13) 0.0242 (15) 0.0255 (15) 0.0027 (11) 0.0007 (11) −0.0017 (12)
C47B 0.0260 (15) 0.0248 (16) 0.0288 (16) 0.0035 (12) 0.0041 (12) −0.0046 (12)
C48B 0.0242 (14) 0.0226 (16) 0.0318 (16) 0.0057 (11) 0.0067 (12) 0.0027 (12)
C49B 0.0240 (15) 0.0319 (18) 0.0320 (16) 0.0087 (13) −0.0070 (13) −0.0027 (14)
C50B 0.0273 (15) 0.0246 (16) 0.0283 (15) 0.0062 (12) −0.0046 (12) −0.0068 (12)
C51B 0.0168 (12) 0.0213 (14) 0.0188 (13) 0.0016 (10) 0.0016 (10) 0.0028 (11)
C52B 0.0274 (14) 0.0196 (15) 0.0226 (14) 0.0047 (11) 0.0008 (11) −0.0005 (11)
C53B 0.0327 (16) 0.0298 (17) 0.0193 (14) 0.0044 (13) 0.0028 (12) 0.0033 (12)
C54B 0.0317 (16) 0.0254 (17) 0.0259 (15) 0.0020 (12) 0.0085 (12) 0.0086 (12)
C55B 0.0290 (15) 0.0189 (15) 0.0288 (15) −0.0029 (11) 0.0073 (12) 0.0007 (12)
C56B 0.0259 (14) 0.0223 (15) 0.0217 (14) −0.0038 (11) 0.0056 (11) −0.0003 (12)
C57B 0.0207 (13) 0.0196 (14) 0.0200 (13) 0.0046 (11) 0.0018 (10) 0.0035 (11)
C58B 0.0262 (14) 0.0205 (15) 0.0304 (15) −0.0006 (11) 0.0072 (12) −0.0019 (12)
C59B 0.0343 (16) 0.0242 (17) 0.0297 (16) −0.0008 (13) 0.0073 (13) −0.0076 (13)
C60B 0.0278 (15) 0.0309 (17) 0.0256 (15) 0.0062 (13) 0.0083 (12) −0.0007 (13)
C61B 0.0229 (14) 0.0313 (17) 0.0281 (15) 0.0011 (12) 0.0067 (12) 0.0030 (13)
C62B 0.0218 (13) 0.0236 (16) 0.0226 (14) 0.0005 (11) 0.0014 (11) −0.0010 (11)
O1 0.0399 (14) 0.0360 (14) 0.0473 (14) −0.0044 (11) 0.0060 (11) −0.0055 (12)
C1 0.0410 (19) 0.0263 (18) 0.0365 (18) −0.0007 (14) 0.0075 (14) −0.0054 (14)
C2 0.048 (2) 0.088 (4) 0.038 (2) −0.016 (2) 0.0090 (18) −0.012 (2)
C3 0.053 (2) 0.038 (2) 0.0365 (19) −0.0081 (17) 0.0046 (16) −0.0040 (16)
C29C 0.024 (10) 0.029 (15) 0.024 (11) −0.001 (9) 0.004 (8) −0.002 (9)
C38C 0.0213 (16) 0.0259 (17) 0.0216 (15) 0.0003 (13) 0.0033 (13) −0.0005 (12)
C37C 0.021 (10) 0.020 (11) 0.019 (10) 0.003 (8) 0.000 (8) 0.003 (8)
C36C 0.031 (11) 0.010 (11) 0.021 (10) 0.008 (8) 0.004 (8) 0.001 (8)
C35C 0.0341 (18) 0.0293 (19) 0.0204 (16) 0.0072 (14) 0.0064 (13) 0.0031 (13)
C34C 0.0341 (18) 0.0293 (19) 0.0204 (16) 0.0072 (14) 0.0064 (13) 0.0031 (13)
C33C 0.031 (11) 0.034 (12) 0.011 (10) 0.012 (8) 0.002 (8) 0.003 (8)
C32C 0.025 (10) 0.025 (12) 0.013 (12) 0.001 (9) 0.003 (9) 0.001 (9)
C31C 0.030 (12) 0.019 (13) 0.022 (11) −0.001 (10) 0.008 (9) 0.000 (9)
C30C 0.021 (10) 0.026 (15) 0.021 (12) 0.004 (9) 0.005 (9) 0.000 (10)
C19C 0.025 (11) 0.014 (12) 0.026 (8) 0.001 (10) 0.004 (7) −0.006 (9)
C27C 0.030 (11) 0.033 (14) 0.043 (10) −0.007 (10) 0.008 (8) −0.004 (10)
C25C 0.025 (12) 0.032 (16) 0.055 (9) 0.000 (11) 0.013 (10) 0.014 (12)
C20C 0.0225 (15) 0.0247 (17) 0.0246 (16) −0.0008 (13) 0.0009 (12) −0.0007 (13)
C24C 0.0253 (16) 0.0265 (18) 0.053 (2) 0.0005 (13) 0.0127 (17) 0.0136 (19)
C21C 0.017 (9) 0.017 (13) 0.047 (11) −0.001 (8) 0.005 (8) 0.000 (11)
C26C 0.0205 (16) 0.0205 (17) 0.0347 (17) 0.0026 (13) 0.0031 (13) 0.0039 (14)
C22C 0.012 (10) 0.029 (16) 0.045 (10) 0.001 (9) 0.007 (8) 0.002 (11)
C28C 0.025 (10) 0.024 (13) 0.025 (11) −0.006 (9) 0.002 (9) −0.011 (11)
C23C 0.018 (10) 0.034 (14) 0.052 (12) 0.005 (9) 0.014 (8) 0.016 (12)