############################################################################### ##此CIF包含接受的数据项目的数据##在IUCrData上发布。它符合##IUCrData作者注释##由IUCrData主持的同行评审## ##结晶信息文件格式的完整详细信息##论文“结晶信息文件（CIF）：##《新的晶体学标准档案》，作者S.R.Hall，F.H##艾伦和I.D.布朗【《水晶学报》（1991），A47655-685】## ##核心CIF字典的当前版本可从## ftp://ftp.iucr.org/pub/cif_core.dic。 ## ##软件可免费用于结构的图形显示##CIF价格。有关信息，请参阅CIF软件页面## http://www.iucr.org/resources/cif/software。 ## ##此文件可用于##科学界，只要对数据给予适当的归属#从中获得它的物品## ###############################################################################数据_全局_audit_creation_method“form.cif（2.0版）”_日志数据验证编号？_日记日期recd电子2022-12-22_日记_日期_接受日期2023-02-04_journal_name_full“IUCrData”_2023年日志_日志卷8_期刊_第2期_日志_页面_第一个0_日志_页面_最后0_日记_纸张_类别HM_日志_paper_doi 10.1107/S214314623001074_日志编辑代码WM4180_publ_contact_author_name“Bildstein，Benno”_公共联系人作者地址；因斯布鲁克大学化学与药学学院Innrain酒店80-826020因斯布鲁克奥地利；_publ_contact_author_email”电话：bildstein@uibk.ac.at'_publi_contact_author_fax“0043 512 507 57099”_publ_contact_author_phone'0043 512 507 57007'_公共部分标题；（羧基环戊二烯基）（环庚三烯基）锰（I）六氟磷酸；_publ_section_title_footnote。回路__publ_author_name（发布_作者名称）_公共_作者_脚注_公共_作者_地址“莱因哈德·泰勒”。；因斯布鲁克大学Allgemeine、Anorganische和Theoretische Chemie研究所Innrain酒店80-826020因斯布鲁克奥地利；“沃斯特，克劳斯”。；因斯布鲁克大学Allgemeine、Anorganische和Theoretische Chemie研究所Innrain酒店80-826020因斯布鲁克奥地利；“比尔德斯坦，本诺”。；因斯布鲁克大学Allgemeine、Anorganische和Theoretische Chemie研究所Innrain酒店80-826020因斯布鲁克奥地利；_公共_部分_摘要；含有六氟磷酸的“8-羧酸三芒硝”实体反离子是一种罕见的阳离子羧酸。；数据_I_审核创建方法；烯烃2 1.5（为OlexSys编译的2022.04.07 svn.rca3783a0，GUI svn.r6498）；_化学名称系统；（羧基环戊二烯基）（环庚三烯基）锰（I）六氟磷酸；_化学名称通用？_化学配方组成‘C13 H12 Mn O2+，F6 P-’_化学公式_总和‘C13 H12 F6 Mn O2 P’_化学式formula_iupac’[Mn（C7 H7）（C6 H5 O2）]P F6’_化学配方重量400.14_化学熔点？_空间群晶体系统三斜晶系_space_group_name_H-M_alt“P-1”_space_group_name_Hall“-P 1”回路__空间组符号操作“x，y，z”“-x，-y，-z”_单元格长度a 8.243（8）_单元格长度b 8.313（7）_单元格长度_c 11.154（12）_单元格角度α75.25（3）_单元格_角度_贝塔70.89（2）_单元格角度伽马78.19（4）_单元格_卷692.2（11）_单元格_公式_单位_Z 2_单元格_测量_刷新_使用2453_单元格_测量值_最小值2.780_单元格_测量_高度_最大25.010_单元格_测量_温度183（2）回路__双胞胎个人id_双_个人_质量_分数_已定义1 0.514(3)2 0.486(3)_exptl_晶体_描述板_exptl_crystal_colour粉红色_exptl晶体尺寸最大0.12_exptl_晶体_尺寸_最小0.11_exptl晶体尺寸最小0.035_exptl_晶体_密度_差异1.920_exptl晶体密度测量？_exptl晶体密度方法？_exptl_晶体_F_000 400_出口_吸收_效率_mu 1.144_exptl_absorpt_correction_type多扫描_exptl_absorpt_process_details（导出吸收过程详细信息）；(TWINABS公司; 布鲁克，2013）；_exptl_吸收_修正_最小0.779_exptl _吸收_校正_最大值0.928_温差_环境温度183.00_diffrin_source“Incatec微焦点”_衍射源功率0.0415_衍射源电压50.0_衍射源电流0.83_衍射_辐射_类型MoK\a_衍射辐射波长0.71073_衍射辐射单色仪“多层光学”_diffrin_measurement_device_type“布鲁克D8 QUEST光子100”_diffrin_measurement_method“f和w扫描”_衍射探测器面积土壤平均值10.4_衍射_反射_编号2349_diffren_refns_av_R_等效物？_diffrin_refns_av_unetI/netI 0.0364_衍射_refns_theta_min 1.973_衍射_反射_热_最大24.996_diffren_refns_theta完整24.996_衍射_测量_分数_热_最大值0.964_衍射_测量_分数_高度_满0.964_衍射反射极限h最小值-9_衍射反射极限h最大值9_衍射_反射_极限_k最小值-9_衍射反射极限k最大值9_衍射_反射_限制_最小值0_衍射反射极限最大值13_细化特殊细节；通过围绕[1-10]旋转180度，精制为双组分孪晶。在O2处发现氢，并在键约束下各向同性地提纯（d=晚上83点）。碳原子1:1比例的位置无序7元环中：C1-C7:C1A-C7A用各向同性进行了精炼碳原子的位移参数。另一个位置PF6阴离子中所有氟原子的无序性按比例得到了改善45:55 F1-6:F1A-6A），具有各向异性位移参数。结构是也使用新的数据集在非中心对称空间群P1中进行了改进，用于吸收校正TWINABS，无需合并Friedel对。这导致对于有序结构，Flack x参数为0.37（8）两个7元碳原子间的剩余电子密度峰戒指，清楚地表明无序将保留在非中心对称空间群。；_refns_number_total参考号_总计2349_refns_number_gt 2066号_reflns_threshold_expression“I>2\s（I）”_细分_ls_structure_factor_cef Fsqd_refine_ls_matrix_type已满_细化_ ls_R系数_全部0.0687_细化_ls_R_系数_gt 0.0527_细化_ls_wR_factor_gt 0.1119_精炼_ls_wR_factor_ref 0.1225_精炼_ls_goodness_of_fit_ref 1.171_细化_限制_全部1.170_细化_ls_number_reflns 2349_细化ls_number_parameters参数261_细化_ls_number_restraints 1_refine_ls_hydrogen_treaction混合_细化_权重_方案计算_细化_权重_详细信息'w=1/[\s^2^_atom_sites_solution_混合氢_atom_sites_solution_primary？_atom_sites_solution_secondary？_细化_ls_shift/su_max 0.000_精细_偏移/最小0.000_精炼密度最大值0.515_细化_密度_最小-0.627_细化_ls_extinction_method；SHELXL-2018/3（谢尔德里克，2015）；_refine_ls_extinction_cef 0.0124（18）_细化_ls_extinction_expression'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin（2\q）]^-1/4^'回路__原子类型符号_原子类型描述_atom_type_scat_dispersion_real格式_原子类型分类_原子类型类别源“C”“C”0.0033 0.0016“国际表格C卷表4.2.6.8和6.1.1.4”“高”“高”0.0000 0.0000“国际表格C卷表4.2.6.8和6.1.1.4”“F”“F”0.0171 0.0103“国际表格C卷表4.2.6.8和6.1.1.4”“锰”“锰”0.3368 0.7283“国际表格C卷表4.2.6.8和6.1.1.4”“O”“O”0.0106 0.0060“国际表格C卷表4.2.6.8和6.1.1.4”“P”“P”0.1023 0.0942“国际表格C卷表4.2.6.8和6.1.1.4”_计算数据收集；APEX3（布鲁克，2013）；_计算单元格定义；SAINT（布鲁克，2013）；_计算数据还原；SAINT（布鲁克，2013）；_计算结构解决方案；SHELXT公司（谢尔德里克，2015）；_计算结构定义；Olex2（多洛曼诺夫等。, 2009)；_计算分子图形；Olex2（多洛曼诺夫等。，2009年）；_计算_发布_材料；Olex2（多洛曼诺夫等。, 2009)；回路__原子站点类型符号_原子站点标签_原子站点分形x_原子站点分形_原子_位_分形_z_原子_站点_U_iso_or_equiv_原子站点地址类型_原子_位_calc_flag_原子站点占用_atom_site监控程序集_原子站点监控程序组锰锰合金0.22529（16）0.26263（16）0.25587（9）0.0216（3）单位。O O1 0.3477（7）0.5719（7）0.4112（6）0.0307（14）Uani d 1。氧0.5540（7）0.3531（7）0.4093（6）0.0301（14）Uani d 1。H H2 0.586（19）0.384（17）0.462（12）0.14（6）Uiso d 1。C C8 0.2600（11）0.5254（10）0.1903（8）0.028（2）单位。H H8 0.181572 0.618924 0.217709 0.034 Uiso计算值1。C C9 0.2654（12）0.4613（12）0.0877（7）0.033（2）Uani d 1。H H9 0.195983 0.500705 0.030250 0.040 Uiso计算值1。C C10 0.3957（13）0.3253（13）0.0864（6）0.0316（18）单位。H H10 0.427612 0.253126 0.026344 0.038 Uiso计算值1。C C11 0.4775（10）0.3062（10）0.1876（8）0.027（2）单位。H H11 0.570779 0.224657 0.204514 0.033 Uiso计算值。C C12 0.3915（10）0.4303（10）0.2523（5）0.0228（13）单位。C C13 0.4334（10）0.4542（11）0.3656（5）0.0237（13）单位。P P1 0.7659（3）0.8148（3）0.18491（17）0.0334（5）Uani和1。C C1 0.226（3）0.093（3）0.456（2）0.029（6）Uiso d 0.5 A 1H H1 0.281926 0.065331 0.522456 0.035 Uiso计算值0.5 A 1C C2 0.094（3）0.233（3）0.4608（17）0.022（4）Uiso d 0.5 A 1H H2A 0.078704 0.290191 0.528283 0.026 Uiso计算值0.5 A 1C C3-0.019（3）0.303（2）0.382（2）0.027（5）Uiso d 0.5 A 1H H3-0.096616 0.400481 0.402022 0.032 Uiso计算值0.5 A 1C C4-0.027（3）0.243（3）0.256（2）0.026（5）Uiso d 0.5 A 1H H4-0.112705 0.299714 0.234457 0.032 Uiso计算值0.5 A 1C C5 0.077（3）0.110（3）0.2296（16）0.031（4）Uiso d 0.5 A 1H H5 0.054543 0.085937 0.158137 0.037 Uiso计算值0.5 A 1C C6 0.208（3）0.006（2）0.268（2）0.026（5）Uiso d 0.5 A 1H H6 0.261298-0.076884 0.216745 0.031 Uiso计算值0.5 A 1C C7 0.279（2）-0.005（3）0.367（2）0.025（5）Uiso d 0.5 A 1H H7 0.375175-0.088804 0.372033 0.030 Uiso计算值0.5 A 1F F1 0.709（5）0.665（6）0.294（3）0.21（2）Uani和0.45 B 1F F2 0.830（6）0.963（6）0.080（3）0.21（2）Uan和0.45 B 1F F3 0.832（4）0.675（4）0.116（3）0.133（15）Uani d 0.45 B1F F4 0.711（5）0.957（4）0.256（4）0.118（15）Uani和0.45 B 1F F5 0.599（3）0.877（3）0.130（2）0.086（8）Uani和0.45 B 1F F6 0.935（4）0.782（5）0.233（3）0.108（12）Uani d 0.45 B1C C1A 0.143（3）0.180（3）0.4718（12）0.019（4）Uiso d 0.5 A 2H H1A 0.147945 0.211572 0.546571 0.022 Uiso计算值0.5 A 2C C2A 0.015（3）0.279（2）0.414（2）0.027（5）Uiso d 0.5 A 2H H2AA-0.050750 0.362336 0.461702 0.033 Uiso计算值0.5 A 2C C3A-0.043（3）0.287（3）0.302（2）0.032（5）Uiso d 0.5 A 2H H3A-0.129422 0.374679 0.281677 0.039 Uiso计算值0.5 A 2C C4A 0.028（2）0.167（2）0.2234（15）0.014（4）Uiso d 0.5 A 2H H4A-0.018442 0.172677 0.154767 0.017 Uiso计算值0.5 A 2C C5A 0.164（3）0.039（3）0.2408（16）0.022（4）Uiso d 0.5 A 2H H5A 0.201305-0.027436 0.176362 0.026 Uiso计算值0.5 A 2C C6A 0.257（3）-0.013（2）0.333（2）0.026（5）Uiso d 0.5 A 2H H6A 0.336415-0.111631 0.321995 0.031 Uiso计算值0.5 A 2C C7A 0.256（3）0.051（3）0.435（2）0.031（6）Uiso d 0.5 A 2H H7A 0.338231 0.000134 0.481243 0.037 Uiso计算值0.5 A 2F F1A 0.763（3）0.6505（18）0.3111（12）0.059（4）U和0.55 B 2F F2A 0.763（2）0.974（2）0.0597（15）0.081（6）Uani和0.55 B 2F F3A 0.848（2）0.705（3）0.0906（16）0.077（8）Uani和0.55 B 2F4A 0.680（3）0.917（3）0.2822（17）0.062（6）Uani和0.55 B 2F F5A 0.590（2）0.775（3）0.1809（16）0.077（6）Uani和0.55 B 2F F6A 0.939（3）0.835（3）0.195（2）0.090（9）Uani和0.55 B 2回路__原子网站标签_原子_现场_日产_U_11_原子_现场_日产_U_22_原子_地点_尼索_U_33_原子_现场_日产_U_12_原子_现场_日产_U_13_原子_位置_同位素_U_23锰1 0.0178（6）0.0261（7）0.0210（5）-0.0091（3）0.0015（5）-00093（5）O1 0.024（3）0.034（3）.036（3）-0.001（3）-0003（2）-0.020（3）氧气0.021（3）0.032（3）0041（4）0.002（3）-0.009（3）-0.018（3）C8 0.033（5）0.021（4）0.031（4）-0.014（4）-0.005（4）-0004（4）C9 0.036（5）0.042（6）0.022（4）-0.022（4）-0.009（4）0.004（4）C10 0.033（5）0.040（6）0.024（3）-0.023（4）0.005（4）-0.012（4）C11 0.023（4）0.025（4）0027（4）-0.008（4）0.008（3）-0.009（3）C12 0.023（4）0.020（4）0.024（3）-0.009（2）0.000（3）-0.006（3）C13 0.019（4）0.023（5）0.030（3）-0.010（2）-0.004（4）-0.005（4）P1 0.0304（13）0.0398（15）0.0312（9）-0.0038（7）-0.0056（10）-0.0145（11）F1 0.13（2）0.27（4）0.18（3）-0.16（3）-0.03（2）0.13（3）F2 0.20（4）0.27（4）0.13（2）-0.12（3）-0.07（2）0.12（2）F3 0.21（3）0.065（15）0.18（3）0.0185（16）-0.15（3）-0.091（18）F4 0.18（4）0.035（11）0.19（3）0.044（15）-0.13（3）-0.051（15）F5 0.056（13）0.15（2）0.084（18）0.031（15）-0.039（13）-0.081（16）F6 0.081（17）0.17（3）0.112（17）0.081（18）-0.065（14）-0.13（2）F1A 0.101（13）0.037（7）0.032（5）0.000（6）-0.011（7）-0.009（5）F2A 0.095（13）0.068（9）0.034（7）0.046（9）-0.008（7）0.012（6）F3A 0.035（8）0.16（2）0.045（7）-0.010（10）0.016（6）-0.078（10）F4A 0.048（8）0.101（19）0.041（7）0.035（9）-0.012（6）-0.060（10）F5A 0.035（7）0.149（17）0.060（10）-0.033（11）0.000（7）-0.048（10）F6A 0.028（8）0.093（14）0.17（2）-0.024（8）-0.015（10）-0.074（14）_地理_特殊_详细信息；所有esd（两个l.s.平面之间二面角的esd除外）使用全协方差矩阵进行估计在估计距离、角度的esd时单独考虑和扭转角；细胞参数中esd之间的相关性仅为当它们由晶体对称性定义时使用。近似（各向同性）细胞esd的处理用于估计涉及l.s.平面的esd。；回路__地理绑定原子站点标签1_地理绑定原子站点标签2_地理绑定站点对称2_地理绑定距离_geom_bond_publ标志锰1 C10。2.044(7) ?锰1 C11。2.044（8）？锰1 C12。2.093(5) ?锰1 C2。2.062(16) ?Mn1 C3。2.02(2) ?Mn1 C4。2.085（19）？锰1 C5。2.119(15) ?Mn1 C6。2.164(19) ?锰1 C1A。2.139(13) ?锰1 C2A。1.974(19) ?锰1 C3A。2.09(2) ?锰1 C5A。2.130(15) ?O1 C13。1.205(10) ?氧气H2。0.83(2) ?氧气C13。1.303(10) ?C8 H8。0.9500 ?C8 C9。1.365(11) ?C8 C12。1.463(12) ?C9 H9。0.9500 ?C9 C10。1.390(11) ?C10 H10。0.9500？C10 C11。1.456(12) ?C11 H11。0.9500 ?C11和C12。1.354(10) ?第12段第13段。1.482（8）？第1页F1。1.53(3) ?P1 F2之间。1.52(4) ?第三页。1.47(2) ?第1页F4。1.50(3) ?第1页F5。1.62(2) ?第1页F6。1.60(3) ?第1A页。1.691(15) ?P1 F2A页。1.665(16) ?P1 F3A。1.471(16) ?第F4A页。1.459(14) ?P1 F5A。1.567(17) ?P1 F6A。1.511(17) ?C1 H1。0.9500 ?C1 C2。1.42(2) ?C1 C7。1.35（3）？C2 H2A。0.9500 ?C2 C3。1.43(3) ?C3 H3。0.9500 ?C3 C4。1.42（3）？C4 H4。0.9500 ?C4 C5。1.36(3) ?C5 H5。0.9500 ?C5 C6。1.35(3) ?C6 H6。0.9500 ?C6 C7。1.39(3) ?C7 H7。0.9500 ?C1A H1A。0.9500 ?C1A C2A。1.42(3) ?C1A C7A。1.33(3) ?C2A H2AA。0.9500 ?C2A C3A。1.46(3) ?C3A H3A。0.9500 ?C3A C4A。1.41(3) ?C4A H4A。0.9500？C4A C5A。1.40(3) ?C5A H5A。0.9500 ?C5A C6A。1.41(3) ?C6A H6A。0.9500？C6A C7A。1.37(3) ?C7A-H7A。0.9500 ?回路__地理角度原子站点标签1_地理角度原子站点标签2_地理角度原子站点标签3_地理角度场地对称1_地理角度场地对称3_地理角度_地理角度ubl标志C10锰1 C12。65.1(2) ?C10锰1 C2。164.5(5) ?C10锰1 C4。117.8(6) ?C10锰1 C5。101.4(5) ?C10锰1 C6。100.3(6) ?C10锰1 C1A。157.0(6) ?C10锰1 C3A。124.2(7) ?C10锰1 C5A。97.9(5) ?C11锰1 C10。41.7(3) ?C11锰1 C12。38.2(3) ?C11锰1 C2。124.2(6) ?C11锰1 C4。159.5(6) ?C11锰1 C5。133.1(7) ?C11锰1 C6。109.6(6) ?C11锰1 C1A。115.6（5）？C11锰1 C3A。161.7(6) ?C11锰1 C5A。116.9(6) ?C12锰1 C5。166.0(5) ?C12锰1 C6。145.1(7) ?C12锰1 C1A。99.2(3) ?C12锰1 C5A。154.9(7) ?C2锰1 C12。99.6(5) ?C2锰1 C4。75.8(9) ?C2锰1 C5。94.1(6) ?C2锰1 C6。91.1(8) ?C3锰1 C10。146.6(8) ?C3锰1 C11。153.7(7) ?C3锰1 C12。115.8(6) ?C3锰1 C2。41.0(9) ?C3锰1 C4。40.5(9) ?C3锰1 C5。73.1(9) ?C3锰1 C6。94.0(7) ?C4锰1 C12。144.2(7) ?C4锰1 C5。37.6（9）？C4锰1 C6。70.6(7) ?C5锰1 C6。36.6(8) ?C2A Mn1 C10。159.3(8) ?C2A Mn1 C11。145.5(7) ?C2A Mn1 C12。111.0(6) ?C2A Mn1 C1A。40.0(8) ?C2A Mn1 C3A。42.1(9) ?C2A Mn1 C5A。91.4(7) ?C3A Mn1 C12。132.5(7) ?C3A Mn1 C1A。78.8(8) ?C3A锰1 C5A。71.9(9) ?C5A Mn1 C1A。90.7(6) ?C13氧气H2。116(10) ?锰1 C8 H8。126.3 ?C9 C8 Mn1。73.6(5) ?C9 C8 H8。124.6 ?C9 C8 C12。110.8(8) ?C12 C8锰1。67.0(4) ?C12 C8 H8。124.6毫米？锰1 C9 H9。128.9 ?C8 C9 Mn1。70.2(5) ?C8 C9 H9。127.9 ?C8 C9 C10。104.3(8) ?C10 C9 Mn1。64.4(5) ?C10 C9 H9。127.9 ?锰1 C10 H10。120.6 ?C9 C10锰。77.8(6) ?C9 C10 H10。123.9 ?C9 C10 C11。112.2(8) ?C11 C10锰。69.1(4) ?C11 C10 H10。123.9 ?锰1 C11 H11。122.2 ?C10 C11锰1。69.2(4) ?C10 C11 H11。127.6 ?C12 C11锰。72.9(4) ?C12 C11 C10。104.8(8) ?C12 C11 H11。127.6 ?C8 C12 Mn1。72.9（4）？C8 C12 C13。129.8(8) ?C11 C12锰。68.9(4) ?C11 C12 C8。107.9(5) ?C11 C12 C13。122.3(9) ?C13 C12锰。123.3(4) ?O1 C13氧气。124.5(5) ?O1 C13 C12。114.5(8) ?氧气C13 C12。121.0(8) ?F1 P1 F5。102.7(18) ?F1 P1 F6。84.7(19) ?F2 P1 F1。177(2) ?F2 P1 F5。80.2(17) ?F2 P1 F6。92(2) ?F3 P1 F1。79(2) ?三层P1二层。102(2) ?三层P1四层。176(2) ?三层P1五层。94.4(15) ?F3 P1 F6。91.3(16) ?四层P1一层。102（2）？四层P1二层。77(2) ?四层P1五层。89.5(17) ?四层P1六层。84.7(18) ?F6 P1 F5。171.4(17) ?F2A P1 F1A。178.0(10) ?F3A P1 F1A。91.8(10) ?F3A P1 F2A。87.6(10) ?F3A P1 F5A。85.5(10) ?F3A P1 F6A。92.2(12) ?F4A P1 F1A。86.2(11) ?F4A P1 F2A。94.4(11) ?F4A P1 F3A。177.3(13) ?F4A P1 F5A。92.8(12) ?F4A P1 F6A。89.3(13) ?F5A P1 F1A。88.6(9) ?F5A P1 F2A。89.4(10) ?F6A P1 F1A。86.1(12) ?F6A P1 F2A。95.9(13) ?F6A P1 F5A。174.1（13）？锰1 C1 H1。143.0 ?C2 C1 Mn1。64.4(11) ?C2 C1 H1。117.0 ?C7 C1 Mn1。73.0(12) ?C7 C1 H1。117.0 ?C7 C1 C2。126(2) ?Mn1 C2 H2A。136.4 ?C1 C2 Mn1。77.3(12) ?C1 C2 H2A。114.3 ?C1 C2 C3。131.4(18) ?C3 C2 Mn1。67.9(10) ?C3 C2 H2A。114.3 ?锰1 C3 H3。134.5 ?C2 C3锰1。71.1(11) ?C2 C3 H3。116.6 ?C4 C3 Mn1。72.3(11) ?C4 C3 C2。126.8(18) ?C4 C3 H3。116.6 ?Mn1 C4 H4。138.4毫米？C3 C4 Mn1。67.2(11) ?C3 C4 H4。117.4 ?C5 C4 Mn1。72.5(10) ?C5 C4 C3。125.2(19) ?C5 C4 H4。117.4 ?锰1 C5 H5。139.1 ?C4 C5 Mn1。69.9(10) ?C4 C5 H5。114.6 ?C6 C5锰。73.5(11) ?C6 C5 C4。130.9(15) ?C6 C5 H5。114.6 ?锰1 C6 H6。139.1 ?C5 C6锰。69.9(10) ?C5 C6 H6。113.6 ?C5 C6 C7。132.9(17) ?C7 C6 Mn1。74.9(12) ?C7 C6 H6。113.6 ?锰1 C7 H7。139.2 ?C1 C7 Mn1。71.8（12）？C1 C7 C6。127(2) ?C1 C7 H7。116.7 ?C6 C7锰。68.4(11) ?C6 C7 H7。116.7 ?Mn1 C1A H1A。138.4 ?C2A C1A Mn1。63.7(9) ?C2A C1A H1A。115.7 ?C7A C1A Mn1。78.2(10) ?C7A C1A H1A。115.7 ?C7A C1A C2A。128.7(13) ?Mn1 C2A H2AA。136.7 ?C1A C2A Mn1。76.2(10) ?C1A C2A H2AA。111.3 ?C1A C2A C3A。137.5(18) ?C3A C2A Mn1。73.1(11) ?C3A C2A H2AA。111.3 ?锰1 C3A H3A。135.3 ?C2A C3A锰1。64.8(10) ?C2A C3A H3A。119.5毫米？C4A C3A Mn1。74.1(11) ?C4A C3A C2A。120.9(18) ?C4A C3A H3A。119.5 ?Mn1 C4A H4A。141.3 ?C3A C4A Mn1。67.5(10) ?C3A C4A H4A。118.2 ?C5A C4A Mn1。69.3(10) ?C5A C4A C3A。123.7(17) ?C5A C4A H4A。118.2 ?锰1 C5A H5A。137.0 ?C4A C5A Mn1。72.6(10) ?C4A C5A H5A。113.1 ?C4A C5A C6A。133.9(17) ?C6A C5A锰1。74.1(10) ?C6A C5A H5A。113.1 ?Mn1 C6A H6A。143.0 ?C5A C6A Mn1。68.1(10) ?C5A C6A H6A。113.3 ?C7A C6A Mn1。74.9（12）？C7A C6A C5A。133.3(19) ?C7A C6A H6A。113.3 ?Mn1 C7A H7A。139.5 ?C1A C7A Mn1。67.0(10) ?C1A C7A C6A。121.7(19) ?C1A C7A H7A。119.2 ?C6A C7A Mn1。69.6(12) ?C6A C7A H7A。119.2 ?回路__地理_扭转_原子_场地_标签1_地理_扭转_原子_场地_标签2_地理_扭转_原子_场地_标签3_地理_扭转_原子_场地_标签_4_地理_扭转_场地_对称_1_地理_扭转_场地_对称_2_地理扭转场地对称3_地理_扭转_场地_对称_4_地理扭转_地理_扭转_取消标记锰1 C8 C9 C10-55.6(5) ?Mn1 C8 C12 C11。60.3(4) ?Mn1 C8 C12 C13-119.5(6) ?Mn1 C9 C10 C11-61.1(5) ?锰1 C10 C11 C12-64.8(5) ?锰1 C11 C12 C8-62.9（4）？锰1 C11 C12 C13。116.9(5) ?Mn1 C12 C13 O1-96.7(8) ?Mn1 C12 C13 O2。83.2(8) ?Mn1 C1 C2 C3。44.5(18) ?锰1 C1 C7 C6-43.4(18) ?Mn1 C2 C3 C4。49.0(17) ?Mn1 C3 C4 C5。45.9(17) ?锰1 C4 C5 C6。44.1(16) ?锰1 C5 C6 C7。44(2) ?锰1 C6 C7 C1。44.6(19) ?Mn1 C1A C2A C3A。45(2) ?Mn1 C1A C7A C6A-44.9(17) ?Mn1 C2A C3A C4A。50.5(16) ?Mn1 C3A C4A C5A。42.6(15) ?Mn1 C4A C5A C6A。45.6(18) ?Mn1 C5A C6A C7A。40(2) ?Mn1 C6A C7A C1A。43.9(16) ?C8 C9 C10 Mn1。59.4(5) ?C8 C9 C10 C11-1.8（10）？C8 C12 C13 O1-1.5(9) ?C8 C12 C13 O2。178.3(6) ?C9 C8 C12 Mn1-60.7(6) ?C9 C8 C12 C11-0.4(7) ?C9 C8 C12 C13。179.8(6) ?C9 C10 C11锰。66.4(6) ?C9 C10 C11 C12。1.6(8) ?C10 C11 C12 Mn1。62.2(4) ?C10 C11 C12 C8-0.7(6) ?C10 C11 C12 C13。179.1(5) ?C11 C12 C13 O1。178.7(6) ?C11 C12 C13 O2-1.5(9) ?C12 C8 C9 Mn1。56.9(5) ?C12 C8 C9 C10。1.3(9) ?C1 C2 C3 Mn1-47.6(19) ?C1 C2 C3 C4。1(3) ?C2 C1 C7 Mn1。38.6(18) ?C2 C1 C7 C6-5(3) ?C2 C3 C4 Mn1-48.5（17）？C2 C3 C4 C5-3(3) ?C3 C4 C5 Mn1-44.0(17) ?C3 C4 C5 C6。0(3) ?C4 C5 C6 Mn1-43.0(15) ?C4 C5 C6 C7。1(3) ?C5 C6 C7锰-43(2) ?C5 C6 C7 C1。2(4) ?C7 C1 C2 Mn1-41.4(19) ?C7 C1 C2 C3。3(4) ?C1A C2A C3A Mn1-46(2) ?C1A C2A C3A C4A。5(3) ?C2A C1A C7A Mn1。41.6(12) ?C2A C1A C7A C6A-3(2) ?C2A C3A C4A Mn1-46.6(15) ?C2A C3A C4A C5A-4(3) ?C3A C4A C5A Mn1-41.9(15) ?C3A C4A C5A C6A。4(3) ?C4A C5A C6A Mn1-45.1(18) ?C4A C5A C6A C7A-5（4）？C5A C6A C7A Mn1-38(2) ?C5A C6A C7A C1A。6(3) ?C7A C1A C2A Mn1-46.5(14) ?C7A C1A C2A C3A-2(3) ?回路__地理_hbond_atom_site_label_D_地理_hbond_atom_site_label_H_地理_绑定_原子_站点_标签_A_地理_邦_场地_对称_A_地理_绑定_距离_DH_地理_绑定_距离_HA_地理_绑定_距离_DA_geom_hbond_angle_DHA_geom_hbond_publ标志O2 H2 O1 2_666 0.83（2）1.81（3）2.638（6）173（15）是_货架空间组注释；这种shelxl细化所采用的对称性是唯一定义的由以下循环执行，该循环应始终用作对称信息优先于上述空间组名称。它们仅用作注释。；_货架_估计_吸收T_最小值0.875_货架_估计_吸收T_max 0.961_shelx _ hkl文件；0 1 0 1.71277 0.71626-21 0 0 1.71277 0.71626 10 2 0 3124.73 82.8009 -22 0 0 3124.73 82.8009 10 3 0 243.337 8.09155 -23 0 0 243.337 8.09155 10 4 0 1461.09 39.5961 -24 0 0 1461.09 39.5961 10 5 1 1068.28 14.6501-25 0 0 1068.28 14.6501 10 6 1 1132.14 13.2854 -26 0 0 1132.14 13.2854 10 7 1 250.538 5.55828 -27 0 0 250.538 5.55828 10 8 1 109.217 8.73512 -28 0 0 109.217 8.73512 10 9 1 128.324 11.9499 -29 0 0 128.324 11.9499 1-1 9 1 16.2596 13.4728 -2-9 1 0 16.2596 13.4728 1-1 8 1 170.237 10.6021 -2-8 1 0 170.237 10.6021 1-1 7 1 712.834 17.7503 -2-7 1 0 712.834 17.7503 1-1 6 1 390.007 6.80182 -2-6 1 0 390.007 6.80182 1-1 5 1 428.234 7.05664 -2-5 1 0 428.234 7.05664 1-4 1 0 72.7694 1.81443 1-3 1 0 409.051 4.49369 1-1 2 0 37.5774 3.20553 -2-2 1 0 37.5774 3.20553 1-1 1 0 9999.99 174.714 11 0 0 2.03170 0.87015 -20 1 0 2.03170 0.87015 11 2 0 2766.66 35.0749 -22 1 0 2766.66 35.0749 11 3 0 398.962 8.80429 -23 1 0 398.962 8.80429 11 4 0 627.972 18.1799 -24 1 0 627.972 18.1799 15 1 0 470.848 6.33055 11 6 1 603.296 11.6697 -26 1 0 603.296 11.6697 11 7 1 267.095 5.73638 -27 1 0 267.095 5.73638 11 8 1 296.591 7.51235-28 1 0 296.591 7.51235 11 9 1 19.7486 10.5053 -29 1 0 19.7486 10.5053 1-9 2 0 30.8478 7.18146 1-2 8 1 169.018 13.3410 -2-8 2 0 169.018 13.3410 1-2 7 1 355.883 7.17628 -2-7 2 0 355.883 7.17628 1-2 6 1 321.859 6.14621 -2-6 2 0 321.859 6.14621 1-2 5 1 171.151 3.87204 -2-5 2 0 171.151 3.87204 1-2 4 1 62.8326 1.82780 -2-4 2 0 62.8326 1.82780 1-2 3 1 764.818 17.4396 -2-3 2 0 764.818 17.4396 1-2 2 0 131.417 1.67037 1-2 1 0 41.0276 3.71325 -2-1 2 0 41.0276 3.71325 12 0 0 3037.34 59.4692 -20 2 0 3037.34 59.4692 12 1 0 2843.11 37.6514 -21 2 0 2843.11 37.6514 12 2 0 723.822 8.00356 -22 2 0 723.822 8.00356 12 3 0 93.7747 1.90814 -23 2 0 93.7747 1.90814 12 4 0 999.701 17.2113 -24 2 0 999.701 17.2113 12 5 0 462.865 14.3909-25 2 0 462.865 14.3909 16 2 0 20.7946 1.99663 12 7 1 291.649 7.94906 -27 2 0 291.649 7.94906 12 8 1 3.58555 5.59349 -28 2 0 3.58555 5.59349 12 9 1 250.770 7.81646 -29 2 0 250.770 7.81646 1-3 8 1 83.2115 20.4030 -2-8 3 0 83.2115 20.4030 1-3 7 1 211.581 12.88033-2-7 3 0 211.581 12.8033 1-3 6 1 65.2389 5.59725 -2-6 3 0 65.2389 5.59725 1-3 5 1 207.961 4.02282 -2-5 3 0 207.961 4.02282 1-3 4 1 211.985 4.42440 -2-4 3 0 211.985 4.42440 1-3 3 1 77.8672 2.65418 -2-3 3 0 77.8672 2.65418 1-2 3 0 179.789 2.55060 1-1 3 0 616.799 6.64670 13 0 0 243.144 8.79102 -20 3 0 243.144 8.79102 11 3 0 158.009 3.02256 13 2 0 89.9904 1.80007 -22 3 0 89.9904 1.80007 13 3 0 1116.73 12.1440 -23 3 0 1116.73 12.1440 13 4 0 89.1770 2.83691 -24 3 0 89.1770 2.83691 13 5 0 136.670 3.31115 -25 3 0 136.670 3.31115 13 6 0 317.751 12.8968 -26 3 0 317.751 12.8968 17 3 0 15.0908 1.55367 13 8 1 627.947 13.8578 -28 3 0 627.947 13.8578 13 9 1 5.41502 10.3606 -29 3 0 5.41502 10.3606 1-4 8 2 -17.302 22.1074 -2-8 4 0 -17.302 22.1074 1-4 7 1 46.6098 19.7058 -2-7 4 0 46.6098 19.7058 1-4 6 1 247.695 12.9070 -2-6 4 0 247.695 12.9070 1-4 5 1 50.7925 4.21511 -2-5 4 0 50.7925 4.21511 1-4 4 1 961.324 11.6807-2-4 4 0 961.324 11.6807 1-4 3 1 237.252 4.27507 -2-3 4 0 237.252 4.27507 1-4 2 1 931.471 10.5705 -2-2 4 0 931.471 10.5705 1-1 4 0 385.512 4.47741 10 4 0 619.776 6.42527 11 4 0 -0.4101 0.89570 14 2 0 1067.97 15.0032 -22 4 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58.8044 6.81754 -22 1 2 58.8044 6.81754 11 3 2 3864.41 50.7876 -23 1 2 3864.41 50.7876 11 4 2 315.343 10.8676 -24 1 2 315.343 10.8676 15 1 2 2670.60 29.1462 11 6 3 11.7011 3.79388 -26 1 2 11.7011 3.79388 11 7 3 404.334 6.38874 -27 1 2 404.334 6.38874 11 8 3 191.155 6.06299 -28 1 2 191.155 6.06299 11 9 3 110.699 6.82963 -29 1 2 110.699 6.82963 12 -8 1 78.8257 13.3450 -2-8 2 2 78.8257 13.3450 12 -7 1 865.109 15.0854 -2-7 2 2 865.109 15.0854 12 -6 1 185.720 5.22979 -2-6 2 2 185.720 5.22979 12 -5 1 268.247 5.09539 -2-5 2 2 268.247 5.09539 12 -4 1 246.419 6.65092 -2-4 2 2 246.419 6.65092 1-3 2 2 133.136 2.44518 1-2 2 587.779 6.26534 1-1 2 2 83.8579 1.19016 12 0 2 3220.11 50.6931 -20 2 2 3220.11 50.6931 12 1 2 54.0594 2.85977 -21 2 2 54.0594 2.85977 12 2 2 3328.39 42.0415 -22 2 2 3328.39 42.0415 12 3 2 720.505 6.88035-23 2 2 720.505 6.88035 12 4 2 2026.99 32.2352 -24 2 2026.99 32.2352 12 5 2 298.984 11.3572 -25 2 2 298.984 11.3572 16 2 2 272.328 4.97648 12 7 3 496.744 11.0781 -27 2 2 496.744 11.0781 12 8 3 355.867 6.59630 -28 2 2 355.867 6.59630 12 9 3 117.723 6.27880 -29 2 2 117.723 6.27880 13 -8 1 170.857 17.5843 -2-8 3 2 170.857 17.5843 13 -7 1 18.9523 11.9943 -2-7 3 2 18.9523 11.9943 13 -6 1 72.3293 5.28032 -2-6 3 2 72.3293 5.28032 13 -5 1 865.241 11.8559 -2-5 3 2 865.241 11.8559 13 -4 1 671.546 9.04099 -2-4 3 2 671.546 9.04099 13 -3 1 173.037 3.82889 -2-3 3 2 173.037 3.82889 1-2 3 2 268.928 3.35098 1-1 3 2 92.8597 1.59815 10 3 2 85.4969 1.28427 13 1 2 3825.48 74.5077 -21 3 2 3825.48 74.5077 13 2 774.322 8.73192-22 3 2 774.322 8.73192 13 3 2 357.058 3.84807 -23 3 2 357.058 3.84807 13 4 2 555.153 6.06262 -24 3 2 555.153 6.06262 13 5 2 850.871 12.3774 -25 3 2 850.871 12.3774 13 6 2 530.351 2011年11月17日-26 3 2 530.351 17.0811 17 3 2 191.993 4.72666 13 8 3 388.071 17.8543-28 3 2 388.071 17.8543 13 9 3 51.6619 9.30635 -29 3 2 51.6619 9.30635 14 -7 1 36.0513 13.5398 -2-7 4 2 36.0513 13.5398 14 -6 1 675.235 19.1931 -2-6 4 2 675.235 19.1931 14 -5 1 309.157 7.48940 -2-5 4 2 309.157 7.48940 14 -4 1 310.542 5.23764 -2-4 4 2 310.542 5.23764 14 -3 1 573.077 6.10891 -2-3 4 2 573.077 6.10891 14 -2 1 152.528 3.90373 -2-2 4 2 152.528 3.90373 1-1 4 2 0.16142 0.63820 10 4 2 524.958 5.40891 11 4 2 300.020 3.45820 14 2 2 2007.91 32.8210 -22 4 2 2007.91 32.8210 14 3 2 538.003 5.92406 -23 4 2 538.003 5.92406 14 4 2 1624.88 14.9339 -24 4 2 1624.88 14.9339 14 5 2 157.957 2.77717 -25 4 2 157.957 2.77717 14 6 2 97.8468 3.18901-26 4 2 97.8468 3.18901 17 4 2 158.711 3.61093 14 9 3 262.899 10.3559 -29 4 2 262.899 10.3559 1-5 7 0 46.8965 16.6510 -2-7 5 2 46.8965 16.6510 15 -6 1 90.2707 20.2157 -2-6 5 2 90.2707 20.2157 15 -5 1 354.967 15.0133 -2-5 5 2 354.967 15.0133 15-4 1 72.5624 3.82090-2-4 5 2 72.5624 3.82090 15 -3 1 230.015 4.12841 -2-3 5 2 230.015 4.12841 15 -2 1 8.22061 2.24852 -2-2 5 2 8.22061 2.24852 15 -1 1 871.329 8.42043 -2-1 5 2 871.329 8.42043 15 0 1 18.5823 21.1185 -20 5 2 18.5823 21.1185 11 5 2 613.363 6.38112 12 5 2 48.4243 1.59548 15 3 2 831.209 11.9651 -23 5 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28.9904 5.96384 -26 4 9 28.9904 5.96384 14 7 9 114.719 13.5618 -27 4 9 114.719 13.5618 18 4 9 5.21404 3.70887 15 -4 8 36.4707 21.5625 -2-4 5 9 36.4707 21.5625 15 -3 8 76.1375 17.4656 -2-3 5 9 76.1375 17.4656 15 -2 8 2.63588 6.08124 -2-2 5 9 2.63588 6.08124 15 -1 8 10.9450 4.53729 -2-1 5 9 10.9450 4.53729 15 0 8 155.548 5.55388 -20 5 9 155.548 5.55388 15 1 8 374.221 13.5609-21 5 9 374.221 13.5609 15 2 9 242.006 11.9274 -22 5 9 242.006 11.9274 15 3 9 27.3004 7.39275 -23 5 9 27.3004 7.39275 15 4 9 63.8749 4.03044 -24 5 9 63.8749 4.03044 15 5 9 144.100 3.98684 -25 5 9 144.100 3.98684 15 6 9 127.011 5.86242 -26 5 9 127.011 5.86242 15 7 9 52.8445 7.04828 -27 5 9 52.8445 7.04828 15 8 9 45.7765 13.9741 -28 5 9 45.7765 13.9741 16 -3 8 70.6138 19.9645 -2-3 6 9 70.6138 19.9645 16 -2 8 0.56494 7.29165 -2-2 6 9 0.56494 7.29165 16 -1 8 60.8561 7.00189 -2-1 6 9 60.8561 7.00189 16 0 8 117.215 5.48764 -20 6 9 117.215 5.48764 16 1 8 14.1966 5.47509 -21 6 9 14.1966 5.47509 12 6 9 53.0781 4.84996 13 6 9 2.68478 3.51955 16 4 9 2.62391 7.24161 -24 6 9 2.62391 7.24161 16 5 9 111.901 4.74287 -25 6 9 111.901 4.74287 16 6 9 4.83061 2.35442 -26 6 9 4.83061 2.35442 16 7 9 98.1307 6.94603 -27 6 9 98.1307 6.94603 16 8 9 26.7560 8.04316 -28 6 9 26.7560 8.04316 17 -2 8 91.8352 19.7641 -2-2 7 9 91.8352 19.7641 17 -1 8 -2.3066 10.0109 -2-1 7 9 -2.3066 10.0109 17 0 8 21.4683 5.89944 -20 7 9 21.4683 5.89944 17 1 8 105.599 15.9649 -21 7 9 105.599 15.9649 17 2 8 9.46725 17.7758 -22 7 9 9.46725 17.7758 13 7 9 65.8369 4.31511 17 4 9 94.4177 10.5889 -24 7 9 94.4177 10.5889 17 5 9 46.1092 9.44867 -25 7 9 46.1092 9.44867 17 6 9 90.6999 6.11594 -26 7 9 90.6999 6.11594 17 7 9 46.2741 4.02435 -27 7 9 46.2741 4.02435 18 -1 8 -13.777 80.3598 -2-1 8 9 -13.777 80.3598 18 0 8 44.5909 18.2336 -20 8 9 44.5909 18.2336 18 1 8 33.6939 9.44396 -21 8 9 33.6939 9.44396 18 2 8 214.435 10.2937 -22 8 9 214.435 10.2937 18 3 8 5.91287 9.36710 -23 8 9 5.91287 9.36710 14 8 9 44.3986 3.69794 15 8 9 17.6477 3.11093 18 6 9 24.5548 9.72911 -26 8 9 24.5548 9.72911 19 2 8 -7.8264 10.2998 -22 9 9 -7.8264 10.2998 19 3 8 94.1625 7.17438 -23 9 9 94.1625 7.17438 1-3 -1 10 9.14545 8.17716 -2-1-3 10 9.14545 8.17716 10 -3 10 8.69066 3.99365 11 -3 10 20.6009 4.54841 1-3 2 11 45.1159 11.6476 -22 -3 10 45.1159 11.6476 1-3 3 11 197.391 11.9451 -23 -3 10 197.391 11.9451 14 -3 10 4.38267 4.92436 1-3 -2 10 17.4912 4.93257 1-2 -2 10 28.1148 6.38859 -2-2 -2 10 28.1148 6.38859 1-2 -1 10 61.2771 7.34239 -2-1 -2 10 61.2771 7.34239 1-2 0 10 45.9553 8.19289 -20 -2 10 45.9553 8.19289 1-2 1 10 15.7649 17.5573 -21 -2 10 15.7649 17.5573 12 -2 10 154.103 6.13992 1-2 3 11 -13.057 55.9458 -23 -2 10 -13.057 55.9458 1-2 4 11 93.3007 10.3388 -24 -2 10 93.3007 10.3388 1-2 5 11 -14.519 7.81603 -25 -2 10 -14.519 7.81603 1-1 -3 10 32.8648 8.05885 -2-3 -1 10 32.8648 8.05885 1-1 -2 10 52.6601 7.46203 -2-2 -1 10 52.6601 7.46203 1-1 -1 10 94.9827 5.72002 -2-1 -1 10 94.9827 5.72002 1-1 0 10 161.053 7.26326 -20 -1 10 161.053 7.26326 1-1 1 10 94.4836 7.02283 -21 -1 10 94.4836 7.02283 1-1 2 10 164.163 10.3429 -22 -1 10 164.163 10.3429 1-1 3 11 139.881 12.5294 -23 -1 10 139.881 12.5294 1-1 4 11 30.9837 10.4702 -24 -1 10 30.9837 10.4702 1-1 5 11 185.488 16.4862 -25 -1 10 185.488 16.4862 1-1 6 11 4.96562 7.57005 -26 -1 10 4.96562 7.57005 1-4 0 10 31.0624 8.98838 1-3 0 10 15.7934 6.10463 10 -1 10 185.276 9.70649 -2-1 0 10 185.276 9.70649 10 0 10 6.11521 5.67143 -20 0 10 6.11521 5.67143 10 1 10 25.9229 10.9125 -21 0 10 25.9229 10.9125 10 2 10 124.423 8.14611 -22 0 10 124.423 8.14611 13 0 10 13.6057 3.79411 14 0 10 54.3691 4.51458 10 5 11 -2.6837 9.74467 -25 0 10 -2.6837 9.74467 10 6 11 32.3281 6.45210 -26 0 10 32.3281 6.45210 10 7 11 2.12951 8.76359 -27 0 10 2.12951 8.76359 1-3 1 10 13.9375 5.28667 1-2 1 10 3.86301 4.62990 11 -1 10 73.0655 10.8966 -2-1 1 10 73.0655 10.8966 11 0 10 10.6237 7.53894 -20 1 10 10.6237 7.53894 11 1 10 10.0935 5.66519 -21 1 10 10.0935 5.66519 11 2 10 39.0887 6.11960 -22 1 10 39.0887 6.11960 11 3 10 -5.4373 6.47797 -23 1 10 -5.4373 6.47797 14 1 10 3.01936 2.88352 15 1 10 21.9131 5.25322 11 6 11 13.0546 6.53597-26 1 10 13.0546 6.53597 11 7 11 22.3768 8.53326 -27 1 10 22.3768 8.53326 12 -4 9 49.1370 18.2278 -2-4 2 10 49.1370 18.2278 12 -3 9 71.7511 16.5264 -2-3 2 10 71.7511 16.5264 1-2 2 10 10.2378 4.27800 1-1 2 10 97.8968 6.33629 12 0 10 144.616 9.83948 -20 2 10 144.616 9.83948 12 1 10 45.2042 5.61777 -21 2 10 45.2042 5.61777 12 2 10 4.80362 3.09501 -22 2 10 4.80362 3.09501 12 3 10 126.583 8.67963 -23 2 10 126.583 8.67963 12 4 10 80.8638 6.49855 -24 2 10 80.8638 6.49855 15 2 10 39.1135 2.50921 16 2 10 26.9893 2.59098 12 7 11 18.5602 9.16007 -27 2 10 18.5602 9.16007 18 2 10 67.2273 6.43011 13 -4 9 9.04019 17.5593 -2-4 3 10 9.04019 17.5593 13 -3 9 15.6848 16.3281 -2-3 3 10 15.6848 16.3281 13 -2 9 572.327 13.0492 -2-2 3 10 572.327 13.0492 1-1 3 10 93.0312 4.81097 13 0 10 63.3263 8.82215 -20 3 10 63.3263 8.82215 13 1 10 25.4428 8.44731 -21 3 10 25.4428 8.44731 13 2 10 168.223 7.92419 -22 3 10 168.223 7.92419 13 3 10 28.7074 2.44133 -23 3 10 28.7074 2.44133 13 4 10 676.721 10.4928 -24 3 10 676.721 10.4928 13 5 10 0.55232 6.33016 -25 3 10 0.55232 6.33016 13 6 10 190.474 14.6505 -26 3 10 190.474 14.6505 13 7 11 200.522 11.0599 -27 3 10 200.522 11.0599 18 3 10 26.2258 4.06894 1-4 4 10 38.9418 9.21303 14 -3 9 291.845 20.6465 -2-3 4 10 291.845 20.6465 14 -2 9 146.343 7.64284 -2-2 4 10 146.343 7.64284 14 -1 9 171.120 6.87272 -2-1 4 10 171.120 6.87272 10 4 10 7.91752 2.82856 14 1 10 137.559 7.08502 -21 4 10 137.559 7.08502 14 2 10 82.3206 6.88593 -22 4 10 82.3206 6.88593 14 3 10 722.661 15.7601 -23 4 10 722.661 15.7601 14 4 10 23.7268 2.50415 -24 4 10 23.7268 2.50415 14 5 10 564.605 10.5120 -25 4 10 564.605 10.5120 14 6 10 80.8172 6.35551 -26 4 10 80.8172 6.35551 14 7 10 197.762 10.1642 -27 4 10 197.762 10.1642 18 4 10 9.61758 4.56446 15 -3 9 81.6999 20.2564 -2-3 5 10 81.6999 20.2564 15 -2 9 267.589 19.9914 -2-2 5 10 267.589 19.9914 15-1 9-3.0120 5.77609-2-1 5 10 -3.0120 5.77609 15 0 9 321.564 8.68778 -20 5 10 321.564 8.68778 15 1 9 15.6371 7.31971 -21 5 10 15.6371 7.31971 12 5 10 78.4813 16.3827 15 3 10 34.8850 5.73243 -23 5 10 34.8850 5.73243 15 4 10 576.060 14.8202 -24 5 10 576.060 14.8202 15 5 10 48.3414 3.62105 -25 5 10 48.3414 3.62105 15 6 10 160.620 5.56996 -26 5 10 160.620 5.56996 15 7 10 213.987 9.63496 -27 5 10 213.987 9.63496 15 8 10 18.1270 15.0431 -28 5 10 18.1270 15.0431 16 -2 9 13.3489 19.5910 -2-2 6 10 13.3489 19.5910 16 -1 9 211.526 8.77050 -2-1 6 10 211.526 8.77050 16 0 9 3.78542 5.74940 -20 6 10 3.78542 5.74940 16 1 9 76.4501 14.5831 -21 6 10 76.4501 14.5831 12 6 10 8.17497 3.88534 13 6 10 137.098 7.54210 16 4 10 88.4578 6.97254 -24 6 10 88.4578 6.97254 16 5 10 161.809 7.14107 -25 6 10 161.809 7.14107 16 6 10 407.058 8.00518 -26 6 10 407.058 8.00518 16 7 10 83.0426 7.26885 -27 6 10 83.0426 7.26885 17 -1 9 16.1664 11.1483 -2-1 7 10 16.1664 11.1483 17 0 9 145.489 7.35739 -20 7 10 145.489 7.35739 17 1 9 10.1722 15.6116 -21 7 10 10.1722 15.6116 17 2 9 269.362 10.9411 -22 7 10 269.362 10.9411 13 7 10 21.6882 4.82738 17 4 10 176.481 12.1676 -24 7 10 176.481 12.1676 17 5 10 228.755 9.41043 -25 7 10 228.755 9.41043 17 6 10 74.5739 6.18080 -26 7 10 74.5739 6.18080 18 0 9 15.6562 18.7493 -20 8 10 15.6562 18.7493 18 1 9 186.302 10.4142 -21 8 10 186.302 10.4142 18 2 9 47.7080 10.1060 -22 8 10 47.7080 10.1060 18 3 9 252.338 12.4868 -23 8 10 252.338 12.4868 14 8 10 36.4510 6.24197 18 5 10 2.52691 11.7053 -25 8 10 2.52691 11.7053 1-2 -1 11 16.1751 7.52500 -2-1 -2 11 16.1751 7.52500 1-2 0 11 145.553 9.62525 -20 -2 11 145.553 9.62525 11 -2 11 15.7883 4.57629 12 -2 11 34.5045 5.34793 13 -2 11 46.4257 29.9071 1-1 -2 11 16.0093 8.37425 -2-2 -1 11 16.0093 8.37425 1-1 -1 11 221.542 7.73733 -2-1 -1 11 221.542 7.73733 1-1 0 11 64.0951 7.90948 -20 -1 11 64.0951 7.90948 1-1 1 11 349.704 10.7565-21 -1 11 349.704 10.7565 12 -1 11 21.0946 4.54465 13 -1 11 49.4741 4.15098 1-1 4 12 181.286 10.5387 -24 -1 11 181.286 10.5387 1-1 5 12 59.1600 10.4237 -25 -1 11 59.1600 10.4237 10 -2 11 184.527 21.2695 -2-2 0 11 184.527 21.2695 10 0 11 481.631 40.0006 -20 0 11 481.631 40.0006 10 1 11 12.4175 7.06586 -21 0 11 12.4175 7.06586 10 2 11 347.391 9.36690 -22 0 11 347.391 9.36690 13 0 11 98.8386 5.67701 14 0 11 82.3493 5.91508 10 5 12 141.616 19.0068 -25 0 11 141.616 19.0068 10 6 12 74.0260 17.3032 -26 0 11 74.0260 17.3032 11 -1 11 448.039 24.1025 -2-1 1 11 448.039 24.1025 11 0 11 66.2743 12.2311 -20 1 11 66.2743 12.2311 11 1 11 489.519 25.8317 -21 1 11 489.519 25.8317 11 2 11 106.754 24.9428 -22 1 11 106.754 24.9428 11 3 11 136.617 8.25552 -23 1 11 136.617 8.25552 11 4 11 185.144 13.6215 -24 1 11 185.144 13.6215 15 1 11 17.0501 4.31903 11 6 12 80.0950 7.81357 -26 1 11 80.0950 7.81357 17 1 11 -3.2438 7.26282 12 -3 10 33.2812 20.7901 -2-3 2 11 33.2812 20.7901 1-2 2 11 175.772 9.62997 1-1 2 11 8.88408 5.53592 12 0 11 382.845 17.2815 -20 2 11 382.845 17.2815 12 1 11 98.0046 11.8283 -21 2 11 98.0046 11.8283 12 2 11 41.4887 5.81968 -22 2 11 41.4887 5.81968 12 3 11 728.612 14.7263 -23 2 11 728.612 14.7263 12 4 11 14.9991 39.3722 -24 2 11 14.9991 39.3722 12 5 11 207.972 14.3051 -25 2 11 207.972 14.3051 16 2 11 -3.6670 2.15325 17 2 11 162.767 8.00266 13 -3 10 168.956 20.7503 -2-3 3 11 168.956 20.7503 13 -2 10 10.7759 18.2021 -2-2 3 11 10.7759 18.2021 1-1 3 11 91.1449 7.20595 13 0 11 111.591 16.6735 -20 3 11 111.591 16.6735 13 1 11 186.350 13.9119 -21 3 11 186.350 13.9119 13 2 11 776.950 12.8462 -22 3 11 776.950 12.8462 13 3 11 34.0746 3.54469 -23 3 11 34.0746 3.54469 13 4 11 478.367 14.9637 -24 3 11 478.367 14.9637 13 5 11 9.75201 6.51583 -25 3 11 9.75201 6.51583 13 6 11 184.255 10.1249 -26 3 11 184.255 10.1249 13 7 12 -11.468 13.8570 -27 3 11-11.468 13.8570 14 -2 10 86.7817 18.5490 -2-2 4 11 86.7817 18.5490 14 -1 10 5.24057 8.58450 -2-1 4 11 5.24057 8.58450 14 0 10 217.807 19.6054 -20 4 11 217.807 19.6054 14 1 11 201.239 18.5170 -21 4 11 201.239 18.5170 14 2 11 81.4661 6.45760 -22 4 11 81.4661 6.45760 14 3 11 541.921 11.5827 -23 4 11 541.921 11.5827 14 4 11 -0.0788 7.39143 -24 4 11 -0.0788 7.39143 14 5 11 96.8558 6.83932 -25 4 11 96.8558 6.83932 14 6 11 32.3251 5.58877 -26 4 11 32.3251 5.58877 14 7 11 46.2382 9.65701 -27 4 11 46.2382 9.65701 15 -2 10 32.3581 18.6331 -2-2 5 11 32.3581 18.6331 15 -1 10 154.448 11.0671 -2-1 5 11 154.448 11.0671 15 0 10 -6.1258 7.30626 -20 5 11 -6.1258 7.30626 11 5 11 52.0810 6.70918 15 2 11 226.526 14.4230 -22 5 11 226.526 14.4230 15 3 11 18.3626 7.44986 -23 5 11 18.3626 7.44986 15 4 11 79.1665 9.42768 -24 5 11 79.1665 9.42768 15 5 11 11.9959 3.96173 -25 5 11 11.9959 3.96173 15 6 11 135.101 7.71735 -26 5 11 135.101 7.71735 15 7 11 9.35322 8.09140 -27 5 11 9.35322 8.09140 16 -1 10 11.7739 11.2894 -2-1 6 11 11.7739 11.2894 16 0 10 22.1956 16.1666 -20 6 11 22.1956 16.1666 16 1 10 -20.968 11.6435 -21 6 11 -20.968 11.6435 12 6 11 46.8978 4.63728 16 3 11 183.897 14.2427 -23 6 11 183.897 14.2427 16 4 11 37.0577 7.54572-24 6 11 37.0577 7.54572 16 5 11 116.622 7.30458 -25 6 11 116.622 7.30458 16 6 11 18.6417 4.40654 -26 6 11 18.6417 4.40654 17 0 10 26.3564 38.9455 -20 7 11 26.3564 38.9455 17 1 10 70.8369 10.4529 -21 7 11 70.8369 10.4529 17 2 10 -21.383 18.0268 -22 7 11 -21.383 18.0268 13 7 11 97.2218 8.53195 14 7 11 -2.9420 5.16112 17 5 11 7.01205 7.72844 -25 7 11 7.01205 7.72844 1-1 1 12 26.5513 9.74752 -21 -1 12 26.5513 9.74752 12 -1 12 10.8734 4.85657 1-1 0 12 15.2467 4.61580 10 0 12 78.4388 6.16962 -20 0 12 78.4388 6.16962 10 1 12 136.039 9.21325 -21 0 12 136.039 9.21325 10 2 12 0.69207 9.92346 -22 0 12 0.69207 9.92346 13 0 12 48.2578 4.77068 14 0 12 43.4098 4.80421 11 1 12 5.16742 33.4047 -21 1 12 5.16742 33.4047 11 2 12 2.77033 29.8595 -22 1 12 2.77033 29.8595 11 3 12 42.0011 37.1968 -23 1 12 42.0011 37.1968 11 4 12 56.6057 13.9338 -24 1 12 56.6057 13.9338 15 1 12 2.69715 4.31413 12 0 12 62.2430 19.3480 -20 2 12 62.2430 19.3480 12 1 12 48.3849 13.4228 -21 2 12 48.3849 13.4228 12 2 12 0.46173 6.45410 -22 2 12 0.46173 6.45410 12 3 12 13.7980 7.49288 -23 2 12 13.7980 7.49288 12 4 12 16.9594 8.76653 -24 2 12 16.9594 8.76653 12 5 12 20.1642 13.7973 -25 2 12 20.1642 13.7973 16 2 12 37.0505 4.03615 13 0 12 112.228 20.2565 -20 3 12 112.228 20.2565 13 1 12 67.0049 44.7951 -21 3 12 67.0049 44.7951 13 2 12 58.4650 6.63448 -22 3 12 58.4650 6.63448 13 3 12 -0.0697 3.58878 -23 3 12 -0.0697 3.58878 13 4 12 69.2729 7.74528 -24 3 12 69.2729 7.74528 13 5 12 10.8940 8.75605 -25 3 12 10.8940 8.75605 13 6 12 171.973 11.0526 -26 3 12 171.973 11.0526 14 -1 11 167.027 21.4089 -2-1 4 12 167.027 21.4089 14 0 12 57.4640 15.9965 -20 4 12 57.4640 15.9965 14 1 12 84.7179 14.6473 -21 4 12 84.7179 14.6473 14 2 12 15.6642 7.08197 -22 4 12 15.6642 7.08197 14 3 12 89.9542 7.53770 -23 4 12 89.9542 7.53770 14 4 12 16.6129 4.13408 -24 4 12 16.6129 4.13408 14 5 12 82.4526 7.98797 -25 4 12 82.4526 7.98797 14 6 12 0.35928 8.86361 -26 4 12 0.35928 8.86361 15 -1 11 21.4295 19.7475 -2-1 5 12 21.4295 19.7475 15 0 11 166.193 19.0679 -20 5 12 166.193 19.0679 15 1 11 -5.6488 14.2794 -21 5 12 -5.6488 14.2794 15 2 12 21.5804 14.3110 -22 5 12 21.5804 14.3110 15 3 12 -29.444 11.4851 -23 5 12 -29.444 11.4851 15 4 12 93.6616 7.97735 -24 5 12 93.6616 7.97735 15 5 12 17.9035 4.50736 -25 5 12 17.9035 4.50736 15 6 12 116.530 8.28164 -26 5 12 116.530 8.28164 16 0 11 5.66908 17.9601 -20 6 12 5.66908 17.9601 16 1 11 78.1437 11.7785 -21 6 12 78.1437 11.7785 16 2 11 24.8442 14.0966 -22 6 12 24.8442 14.0966 16 3 12 191.459 16.5203 -23 6 12 191.459 16.5203 16 4 12 21.6443 8.92450 -24 6 12 21.6443 8.92450 16 5 12 114.308 8.18426 -25 6 12 114.308 8.18426 13 7 12 2.96285 6.08859 11 2 13 -7.6859 8.60146 12 2 13 140.898 9.31617 -22 2 13 140.898 9.31617 12 3 13 80.1466 37.0507 -23 2 13 80.1466 37.0507 12 4 13 157.421 13.1917 -24 2 13 157.421 13.1917 11 3 13 134.692 8.89193 13 2 13 65.8525 13.1762 -22 3 13 65.8525 13.1762 13 3 13 156.092 10.3923 -23 3 13 156.092 10.3923 13 4 13 88.6033 8.75058 -24 3 13 88.6033 8.75058 11 4 13 -0.0092 6.82252 14 2 13 112.990 11.9584 -22 4 13 112.990 11.9584 14 3 13 109.968 12.3202 -23 4 13 109.968 12.3202 14 4 13 74.3841 6.19298 -24 4 13 74.3841 6.19298 12 5 13 17.5218 7.22347 13 5 13 51.9460 4.37646 10 0 0 0.00 0.00 0；_shelx _hkl校验和99792_shelx文件；p-1中的TITL p_a.resbi252.参考由SHELXL-2018/3于2022年12月20日09:42:02创建p-1中的REM旧TITL pP-1中的REM SHELXT溶液REM R1 0.270，Rweak 0.034，Alpha 0.163，方向作为输入SHELXT发现的REM公式：C18 O3 Mn2雷姆HTAB手机0.71073 8.2431 8.3128 11.1544 75.253 70.89 78.19零2 0.0079 0.0069 0.0115 0.029 0.024 0.039LATT 1号机组SFAC C H F锰O P单元26 24 12 2 4 2EQIV$1 1-X、1-Y、1-ZDFIX 0.83氧气H2L.S.10号机组平面图5尺寸0.035 0.11 0.12温度-90.15形态HTAB O2 O1_$1债券$H列表4更多-1fmap二行为OMIT-150REM（快速眼动）REM（快速眼动）REM（快速眼动）WGHT 0.000000 3.416900外景0.012358巴斯夫0.48606自由值0.89985MN1 4 0.2525287 0.262629 0.265867 11.00000 0.01784 0.02606=0.02098 -0.00927 0.00146 -0.00906O1 5 0.347677 0.571882 0.411232 11.00000 0.02442 0.03367=0.03603 -0.02033 -0.00336 -0.00070氧气5 0.553954 0.353078 0.409280 11.000000.02104 0.03174=0.04107 -0.01848 -0.00891 0.00229H2 2 0.586364 0.384131 0.461674 11.00000 0.13958C8 1 0.260035 0.525353 0.190300 11.000000.03305 0.02137=0.03103 -0.00437 -0.00488 -0.01438AFIX第43页H8 2 0.181572 0.618924 0.217709 11.00000-1.20000AFIX 0公司C9 1 0.265441 0.461308 0.087709 11.00000 0.03642 0.04231=0.02152 0.00446-0.00855-0.02190AFIX第43页H9 2 0.195983 0.500705 0.030250 11.00000-1.20000AFIX 0公司C10 1 0.395691 0.325307 0.086393 11.00000 0.03268 0.03975=0.02439 -0.01215 0.00460 -0.02345AFIX第43页H10 2 0.427612 0.253126 0.026344 11.00000-1.20000AFIX 0公司C11 1 0.477539 0.306221 0.187608 11.00000 0.02271 0.02532=0.02675 -0.00856 0.00769 -0.00844AFIX第43页H11 2 0.570779 0.224657 0.204514 11.00000-1.20000AFIX 0公司C12 1 0.391538 0.430284 0.252333 11.000000.02295 0.01954=0.02428 -0.00624 -0.00002 -0.00854C13 1 0.433410 0.454208 0.365554 11.00000 0.01858 0.02328=0.02958 -0.00484 -0.00384 -0.00964P1 6 0.765871 0.814796 0.184911 11.000000.03036 0.03984=0.03125 -0.01450 -0.00565 -0.00380第1部分C1 1 0.225908 0.093113 0.456371 10.50000 0.02913AFIX第43页H1 2 0.281926 0.065331 0.522456 10.50000-1.20000AFIX 0公司C2 1 0.094408 0.232960 0.460827 10.50000 0.02173AFIX第43页H2A 2 0.078704 0.290191 0.528283 10.50000-1.20000AFIX 0公司C3 1-0.018822 0.303170 0.381761 10.50000 0.02695AFIX第43页H3 2-0.096616 0.400481 0.402022 10.50000-1.20000AFIX 0公司C4 1-0.027138 0.242545 0.275980 10.50000 0.02644AFIX第43页H4 2-0.112705 0.299714 0.234457 10.50000-1.20000AFIX 0公司C5 1 0.077182 0.109755 0.229609 10.50000 0.03124AFIX第43页H5 2 0.054543 0.085937 0.158137 10.50000-1.20000AFIX 0公司C6 1 0.207508 0.005871 0.267731 10.50000 0.02574AFIX第43页H6 2 0.261298-0.076884 0.216745 10.50000-1.20000AFIX 0公司C7 1 0.279171-0.004595 0.366757 10.50000 0.02463AFIX第43页H7 2 0.375175-0.088804 0.372033 10.50000-1.20000AFIX 0公司F1 3 0.709121 0.665392 0.294000 10.45000 0.13153 0.27244=0.18356 0.12738 -0.03196 -0.15670F2 3 0.829582 0.963268 0.079836 10.45000 0.20175 0.27151传真：=0.13140 0.12496 -0.07460 -0.116233楼0.832350 0.674758 0.116021 10.45000 0.21103 0.06512=0.18160 -0.09132 -0.14535 0.08515F4 3 0.711159 0.956730 0.255902 10.45000 0.18485 0.03472=0.18626 -0.05095 -0.13443 0.04374F5 3 0.599398 0.877059 0.130058 10.45000 0.05554 0.14679表格=0.08393 -0.08092 -0.03886 0.03071F6 3 0.935042 0.782156 0.232733 10.45000 0.08072 0.17133表格=0.11188 -0.12624 -0.06523 0.08147第2部分C1A 1 0.142666 0.180444 0.471810 10.50000 0.01859AFIX第43页H1A 2 0.147945 0.211572 0.546571 10.50000-1.20000AFIX 0公司C2A 1 0.015225 0.278759 0.414266 10.50000 0.02717AFIX第43页H2AA 2-0.050750 0.362336 0.461702 10.50000-1.20000AFIX 0公司C3A 1-0.042680 0.286944 0.301907 10.50000 0.03240AFIX第43页H3A 2-0.129422 0.374679 0.281677 10.50000-1.20000AFIX 0公司C4A 1 0.028135 0.166904 0.223425 10.50000 0.01422AFIX第43页H4A 2-0.018442 0.172677 0.154767 10.50000-1.20000AFIX 0公司C5A 1 0.163926 0.038859 0.240805 10.50000 0.02165AFIX第43页H5A 2 0.201305-0.027436 0.176362 10.50000-1.20000AFIX 0公司C6A 1 0.256675-0.012560 0.333030 10.50000 0.02575AFIX第43页H6A 2 0.336415-0.111631 0.321995 10.50000-1.20000AFIX 0公司C7A 1 0.255819 0.050520 0.435246 10.50000 0.03089AFIX第43页H7A 2 0.338231 0.000134 0.481243 10.50000-1.20000AFIX 0公司F1A 3 0.762809 0.650471 0.311104 10.55000 0.10082 0.03677=0.03161 -0.00934 -0.01124 -0.00036F2A 3 0.763382 0.974180 0.059724 10.55000 0.09468 0.06796=0.03367 0.01245 -0.00850 0.04559F3A 3 0.848001 0.705141 0.090628 10.55000 0.03530 0.15989=0.04470 -0.07813 0.01646 -0.00974F4A 3 0.679537 0.917475 0.282201 10.55000 0.04839 0.10074=0.04142 -0.06009 -0.01183 0.03462F5A 3 0.590226 0.774852 0.180913 10.55000 0.03546 0.14914=0.05990 -0.04804 0.00030 -0.03267F6A 3 0.938690 0.834663 0.195185 10.55000 0.02821 0.09303=0.17206 -0.07362 -0.01496 -0.02393HKLF 5号机组p-1中的REM p_a.res所有数据的REM wR2=0.122549，GooF=S=1.17060，受限GooF=1.17032REM R1=0.052697（对于2066 Fo>4sig（Fo））和0.068736（对于所有2349数据）使用1个约束优化REM 261参数结束WGHT 0.0000 3.4170REM最高差值峰值0.515，最深孔-0.627，1σ水平0.116第一季度0.1283 0.3477 0.2204 11.00000 0.05 0.52问题2 1 0.3195 0.1544 0.2971 11.00000 0.05 0.49问题3 1 0.2274 0.0216 0.3846 11.00000 0.05 0.48问题4 1 0.1944 0.2494 0.4641 11.00000 0.05 0.45问题5 1 0.1969 0.2641 0.1808 11.00000 0.05 0.44；_搁置_校验和46654