#------------------------------------------------------------------------------ #$Date: 2019-12-24 04:17:23 +0200 (Tue, 24 Dec 2019) $ #$Revision: 245548 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125691.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7125691 loop_ _publ_author_name 'Mei, Ruhuai' 'Fang, Xin-Yue' 'He, Liang' 'Sun, Junmei' 'Zou, Liang' 'Ma, Wenbo' 'Ackermann, Lutz' _publ_section_title ; Cobaltaelectro-Catalyzed Oxidative Allene Annulation by Electro-Removable Hydrazides ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC09076B _journal_year 2020 _chemical_formula_moiety '0.5(C16 H19 N O), 0.25(C16 H18.31 N O), 0.25(C16 H19.73 N O)' _chemical_formula_sum 'C16 H19 N O' _chemical_formula_weight 241.32 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2019-11-21 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-11-21 deposited with the CCDC. 2019-12-23 downloaded from the CCDC. ; _cell_angle_alpha 87.202(3) _cell_angle_beta 83.800(3) _cell_angle_gamma 78.211(4) _cell_formula_units_Z 8 _cell_length_a 9.6378(4) _cell_length_b 11.2515(5) _cell_length_c 24.9151(7) _cell_measurement_reflns_used 11553 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 71.6510 _cell_measurement_theta_min 4.4010 _cell_volume 2628.33(18) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9595 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -105.00 -17.00 1.00 1.00 -- -36.04 -38.00-180.00 88 2 \w -104.00 -20.00 1.00 1.00 -- -36.04 -55.00 137.00 84 3 \w -89.00 -2.00 1.00 1.00 -- -36.04 125.00 -30.00 87 4 \w -105.00 -17.00 1.00 1.00 -- -36.04 -38.00 -90.00 88 5 \w -31.00 53.00 1.00 1.00 -- 36.04 -57.00-120.00 84 6 \w 23.00 89.00 1.00 1.00 -- 36.04-125.00-120.00 66 7 \w -31.00 53.00 1.00 1.00 -- 36.04 -57.00 60.00 84 8 \w 35.00 145.00 1.00 2.57 -- 106.21 -15.00 -90.00 110 9 \w 89.00 175.00 1.00 2.57 -- 106.21 45.00-180.00 86 10 \w 39.00 124.00 1.00 2.57 -- 106.21 -61.00 -60.00 85 11 \w 57.00 150.00 1.00 2.57 -- 106.21 178.00-180.00 93 12 \w 39.00 124.00 1.00 2.57 -- 106.21 -61.00 120.00 85 13 \w 39.00 124.00 1.00 2.57 -- 106.21 -61.00 30.00 85 14 \w 36.00 113.00 1.00 2.57 -- 106.21-111.00 0.00 77 15 \w 57.00 150.00 1.00 2.57 -- 106.21 178.00 0.00 93 16 \w 36.00 113.00 1.00 2.57 -- 106.21-111.00 150.00 77 17 \w 38.00 124.00 1.00 2.57 -- 106.21 -45.00-120.00 86 18 \w 100.00 176.00 1.00 2.57 -- 106.21 111.00-120.00 76 19 \w 37.00 109.00 1.00 2.57 -- 106.21 -94.00 -90.00 72 20 \w 36.00 113.00 1.00 2.57 -- 106.21-111.00-180.00 77 21 \w 57.00 150.00 1.00 2.57 -- 106.21 178.00 -60.00 93 22 \w 100.00 176.00 1.00 2.57 -- 106.21 111.00 30.00 76 23 \w 68.00 177.00 1.00 2.57 -- 106.21 15.00 -60.00 109 24 \w -103.00 -19.00 1.00 1.00 -- -36.04 -57.00 30.00 84 25 \w -55.00 33.00 1.00 1.00 -- -36.04 38.00-150.00 88 26 \w 9.00 104.00 1.00 1.00 -- 36.04 77.00 90.00 95 27 \w 9.00 89.00 1.00 1.00 -- 36.04 77.00 0.00 80 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Gemini, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.1156082000 _diffrn_orient_matrix_UB_12 0.0844848000 _diffrn_orient_matrix_UB_13 0.0357350000 _diffrn_orient_matrix_UB_21 -0.0665459000 _diffrn_orient_matrix_UB_22 -0.1093303000 _diffrn_orient_matrix_UB_23 0.0203731000 _diffrn_orient_matrix_UB_31 0.0956075000 _diffrn_orient_matrix_UB_32 -0.0220831000 _diffrn_orient_matrix_UB_33 0.0466826000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_unetI/netI 0.0399 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 28150 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.847 _diffrn_reflns_theta_min 4.015 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.587 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.42578 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.220 _exptl_crystal_description plate _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.591 _refine_diff_density_min -0.475 _refine_diff_density_rms 0.074 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 701 _refine_ls_number_reflns 10083 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0746 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.7371P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2061 _refine_ls_wR_factor_ref 0.2191 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8519 _reflns_number_total 10083 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc09076b2.cif _cod_data_source_block cd-mrh-hl-rmc97a-150k _cod_original_cell_volume 2628.34(17) _cod_database_code 7125691 _shelx_shelxl_version_number 2014/7 _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. ; _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, {H00A,H00B,H00Y} of C00Y, {H01,HH,HI} of C01N, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups At 1.5 times of: {H01P,H01Q,H01R} of C01{, {H0AA,H0AB,H0AC} of C0AA 2. Others Sof(H01C)=Sof(H01D)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1) Sof(H01A)=Sof(H01B)=Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1) Sof(H01J)=Sof(H01K)=Sof(C01{)=Sof(H01P)=Sof(H01Q)=Sof(H01R)=1-FVAR(2) Sof(H01H)=Sof(H01I)=Sof(C01Z)=Sof(H01N)=Sof(H01O)=FVAR(2) Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(3) Sof(C01Y)=Sof(H01L)=Sof(H01M)=FVAR(3) Sof(H01X)=Sof(H01Y)=Sof(HI)=Sof(C1AA)=Sof(H1AC)=1-FVAR(4) Sof(H01)=Sof(HH)=Sof(C01W)=Sof(H3AA)=Sof(HO)=FVAR(4) Sof(H00Y)=Sof(C2AA)=Sof(H2AB)=1-FVAR(5) Sof(H00A)=Sof(H00B)=Sof(H01V)=Sof(H01W)=Sof(C01U)=Sof(H2AA)=Sof(HM)=FVAR(5) 3.a Ternary CH refined with riding coordinates: C00M(H00M), C00N(H00N), C00O(H00O), C00U(H00U) 3.b Secondary CH2 refined with riding coordinates: C00Y(H00A,H00B), C016(H4AA,H), C018(H4BA,HA), C019(H01A,H01B), C019(H01C, H01D), C01A(H5BA,HB), C01C(H5AA,HC), C01E(H01T,H01U), C01G(H01V,H01W), C01G(H01X,H01Y), C01J(H6BA,HD), C01K(H7BA,HE), C01L(H8AA,HF), C01M(H8BA,HG), C01N(H01,HH), C01O(H9AA,HJ), C01P(H0BA,HK), C01S(H9BA,HL), C01T(H01F,H01G), C01U(H2AA,HM), C01V(H3BA,HN), C01W(H3AA,HO), C01X(H01H,H01I), C01X(H01J,H01K), C01Y(H01L,H01M), C01Z(H01N,H01O), C1(H1A,H1B), C1A(H1AA,H1AB) 3.c Aromatic/amide H refined with riding coordinates: N005(H005), N006(H006), N007(H007), N008(H008), C00Q(H00Q), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017), C01B(H01S), C01D(H01E), C01F(H6AA), C01H(H7AA), C01I(H01Z), C01N(HI), C01Q(H1BA), C01R(H2BA), C1AA(H1AC), C2AA(H2AB) 3.d Idealised Me refined as rotating group: C01{(H01P,H01Q,H01R), C0AA(H0AA,H0AB,H0AC) ; _shelx_res_file ; cd-mrh-hl-rmc97a-150k.res created by SHELXL-2014/7 TITL cd-mrh-hl-rmc97a-150k_a.res in P-1 REM Old TITL cd-mrh-hl-rmc97a-150k in P-1 #2 REM SHELXT solution in P-1 REM R1 0.201, Rweak 0.008, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C63 N4 O4 CELL 1.54184 9.637802 11.25155 24.915053 87.2025 83.7999 78.2111 ZERR 8 0.000395 0.000472 0.000692 0.0028 0.0029 0.0035 LATT 1 SFAC C H N O UNIT 128 152 8 8 L.S. 10 PLAN 20 BOND $H LIST 6 fmap 2 acta REM REM REM WGHT 0.146000 0.737100 FVAR 0.41026 0.58976 0.62959 0.64249 0.82510 0.82685 O001 4 0.463256 0.933285 0.310614 11.00000 0.03677 0.04733 = 0.02935 0.00863 -0.00786 -0.00698 O002 4 0.982074 1.099879 0.054820 11.00000 0.05101 0.04173 = 0.02691 0.00154 -0.00008 -0.01205 O003 4 0.936929 0.623243 0.544991 11.00000 0.04145 0.03831 = 0.04058 0.01040 -0.00086 -0.00805 O004 4 0.481891 0.700650 0.213811 11.00000 0.06238 0.04015 = 0.04899 0.01720 -0.03071 -0.01582 N005 3 0.911090 0.920359 0.055918 11.00000 0.03587 0.04147 = 0.01966 0.00104 -0.00159 -0.00596 AFIX 43 H005 2 0.953883 0.907591 0.023990 11.00000 -1.20000 AFIX 0 N006 3 0.912694 0.429057 0.560551 11.00000 0.03145 0.03562 = 0.03104 0.00702 0.00020 -0.00309 AFIX 43 H006 2 0.973293 0.408278 0.533020 11.00000 -1.20000 AFIX 0 N007 3 0.388646 0.899781 0.202218 11.00000 0.04711 0.03878 = 0.02656 0.00477 -0.01356 -0.01618 AFIX 43 H007 2 0.420641 0.913832 0.231694 11.00000 -1.20000 AFIX 0 N008 3 0.575377 0.736937 0.316604 11.00000 0.03095 0.04796 = 0.02414 0.00781 -0.01020 -0.01110 AFIX 43 H008 2 0.534872 0.721602 0.289347 11.00000 -1.20000 AFIX 0 C009 1 0.364571 0.761548 0.134491 11.00000 0.02578 0.03244 = 0.03385 0.00134 -0.00619 -0.00869 C00A 1 0.314627 0.859482 0.100266 11.00000 0.02463 0.03161 = 0.03047 0.00030 -0.00562 -0.00476 C00B 1 0.920237 1.023723 0.078903 11.00000 0.03107 0.04148 = 0.02350 0.00343 -0.00497 -0.00469 C00C 1 0.539929 0.850804 0.335066 11.00000 0.02568 0.04912 = 0.02337 0.00873 -0.00247 -0.01199 C00D 1 0.416302 0.784330 0.186468 11.00000 0.03501 0.03936 = 0.03189 0.00914 -0.01052 -0.01466 C00E 1 0.837753 0.830393 0.079207 11.00000 0.02565 0.04559 = 0.02413 0.00221 -0.00368 -0.00628 C00F 1 0.311406 1.000549 0.174577 11.00000 0.03020 0.03578 = 0.03083 -0.00014 -0.00615 -0.01026 C00G 1 0.786071 0.581214 0.622651 11.00000 0.02676 0.03887 = 0.03362 0.00325 -0.00921 -0.00506 C00H 1 0.800446 0.947553 0.163744 11.00000 0.02531 0.05023 = 0.02295 0.00083 -0.00598 -0.00628 C00I 1 0.851528 0.336112 0.588051 11.00000 0.02399 0.03770 = 0.03081 0.00735 -0.00700 -0.00462 C00J 1 0.740772 0.491007 0.656803 11.00000 0.02621 0.04007 = 0.03116 0.00370 -0.00881 -0.00715 C00K 1 0.884873 0.546598 0.573463 11.00000 0.02772 0.03734 = 0.03432 0.01064 -0.00815 -0.00477 C00L 1 0.849217 1.042867 0.134716 11.00000 0.02900 0.04502 = 0.02524 -0.00231 -0.00548 -0.00351 C00M 1 0.802671 0.358624 0.646832 11.00000 0.02797 0.03675 = 0.03101 0.00402 -0.00564 -0.01143 AFIX 13 H00M 2 0.728972 0.311582 0.658198 11.00000 -1.20000 AFIX 0 C00N 1 0.320374 0.986975 0.114564 11.00000 0.02739 0.02813 = 0.02950 0.00097 -0.00918 -0.00236 AFIX 13 H00N 2 0.239034 1.042662 0.100837 11.00000 -1.20000 AFIX 0 C00O 1 0.682006 0.646844 0.398159 11.00000 0.02593 0.04957 = 0.02558 0.00643 -0.00819 -0.00651 AFIX 13 H00O 2 0.774024 0.598988 0.406997 11.00000 -1.20000 AFIX 0 C00P 1 0.670561 0.774943 0.415166 11.00000 0.02802 0.05560 = 0.02509 0.00339 -0.00473 -0.01174 C00Q 1 0.268160 0.835941 0.051729 11.00000 0.03750 0.03767 = 0.03226 0.00214 -0.01215 -0.00792 AFIX 43 H00Q 2 0.234660 0.900286 0.028583 11.00000 -1.20000 AFIX 0 C00R 1 0.597878 0.872973 0.385969 11.00000 0.02919 0.05324 = 0.02662 0.00344 -0.00255 -0.01427 C00S 1 0.674062 0.640093 0.338396 11.00000 0.02769 0.04669 = 0.02517 0.00835 -0.00663 -0.01129 C00T 1 0.367502 0.643179 0.120098 11.00000 0.03170 0.03258 = 0.04874 0.00437 -0.00976 -0.00899 AFIX 43 H00T 2 0.400641 0.578454 0.143112 11.00000 -1.20000 AFIX 0 C00U 1 0.827973 0.822837 0.140198 11.00000 0.02919 0.04709 = 0.02395 0.00158 -0.00308 -0.01332 AFIX 13 H00U 2 0.749131 0.782911 0.153572 11.00000 -1.20000 AFIX 0 C00V 1 0.741746 0.549555 0.307172 11.00000 0.03742 0.05100 = 0.02596 0.00708 -0.00767 -0.01183 AFIX 43 H00V 2 0.721065 0.554799 0.271424 11.00000 -1.20000 AFIX 0 C00W 1 0.644895 0.526476 0.701736 11.00000 0.03165 0.04914 = 0.03499 0.00226 -0.00476 -0.00885 AFIX 43 H00W 2 0.613895 0.467835 0.724943 11.00000 -1.20000 AFIX 0 C00X 1 0.736914 0.703533 0.633603 11.00000 0.03889 0.03834 = 0.04315 0.00418 -0.01179 -0.00533 AFIX 43 H00X 2 0.768480 0.762556 0.610794 11.00000 -1.20000 AFIX 0 C00Y 1 0.970306 0.744603 0.158830 11.00000 0.03807 0.04474 = 0.02726 0.00309 -0.00917 -0.00990 PART 1 AFIX 23 H00A 2 1.039959 0.732450 0.127429 61.00000 -1.20000 H00B 2 1.005454 0.792087 0.183851 61.00000 -1.20000 AFIX 43 PART 0 PART 2 H00Y 2 1.034363 0.773221 0.177712 -61.00000 -1.20000 AFIX 0 PART 0 C00Z 1 0.851388 0.235497 0.562133 11.00000 0.03292 0.04187 = 0.03034 0.00332 -0.00630 -0.00475 AFIX 43 H00Z 2 0.886887 0.234194 0.525896 11.00000 -1.20000 AFIX 0 C010 1 0.829290 1.156925 0.156741 11.00000 0.03997 0.04767 = 0.03457 -0.00404 -0.00553 -0.00696 AFIX 43 H010 2 0.861357 1.219876 0.136850 11.00000 -1.20000 AFIX 0 C011 1 0.595320 0.648203 0.712173 11.00000 0.03527 0.05241 = 0.03829 -0.00519 -0.00522 -0.00277 AFIX 43 H011 2 0.530543 0.670686 0.742154 11.00000 -1.20000 AFIX 0 C012 1 0.270963 0.718417 0.037329 11.00000 0.04531 0.04611 = 0.03446 -0.00680 -0.00693 -0.01614 AFIX 43 H012 2 0.239254 0.704181 0.004734 11.00000 -1.20000 AFIX 0 C013 1 0.794843 0.757468 0.046977 11.00000 0.03680 0.05544 = 0.02562 0.00071 -0.00735 -0.01150 AFIX 43 H013 2 0.813841 0.771041 0.010044 11.00000 -1.20000 AFIX 0 C014 1 0.732438 0.969293 0.215601 11.00000 0.03105 0.05904 = 0.02754 -0.00100 -0.00081 -0.00969 AFIX 43 H014 2 0.699437 0.906982 0.235654 11.00000 -1.20000 AFIX 0 C015 1 0.320944 0.621703 0.071371 11.00000 0.04025 0.03320 = 0.05333 -0.00839 -0.00509 -0.01245 AFIX 43 H015 2 0.323275 0.542560 0.061576 11.00000 -1.20000 AFIX 0 C016 1 0.561759 0.592269 0.430574 11.00000 0.03065 0.06121 = 0.02661 0.01326 -0.00620 -0.00975 AFIX 23 H4AA 2 0.570430 0.596930 0.468805 11.00000 -1.20000 H 2 0.470641 0.641985 0.423283 11.00000 -1.20000 AFIX 0 C017 1 0.641491 0.737570 0.678191 11.00000 0.04187 0.04138 = 0.04692 -0.00584 -0.01315 0.00060 AFIX 43 H017 2 0.608293 0.819305 0.685508 11.00000 -1.20000 AFIX 0 C018 1 0.928530 0.317131 0.682625 11.00000 0.04210 0.03598 = 0.03482 0.00539 -0.01504 -0.01043 AFIX 23 H4BA 2 0.995411 0.370896 0.674642 11.00000 -1.20000 HA 2 0.890986 0.327137 0.720209 11.00000 -1.20000 AFIX 0 C019 1 0.459446 1.020536 0.086266 11.00000 0.04383 0.03799 = 0.04550 -0.00351 0.00716 -0.01266 PART 1 AFIX 23 H01A 2 0.498596 0.961703 0.058633 21.00000 -1.20000 H01B 2 0.527875 1.012353 0.112717 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H01C 2 0.536861 0.952811 0.092323 -21.00000 -1.20000 H01D 2 0.450960 1.026070 0.047741 -21.00000 -1.20000 AFIX 0 PART 0 C01A 1 0.800761 0.124186 0.584499 11.00000 0.03989 0.04358 = 0.04106 -0.00346 -0.00776 -0.01516 AFIX 23 H5BA 2 0.744552 0.098403 0.558912 11.00000 -1.20000 HB 2 0.739342 0.144226 0.617635 11.00000 -1.20000 AFIX 0 C01B 1 0.713645 1.082483 0.237450 11.00000 0.03917 0.06641 = 0.02858 -0.00957 0.00216 -0.00512 AFIX 43 H01S 2 0.668246 1.095890 0.272131 11.00000 -1.20000 AFIX 0 C01C 1 0.848039 0.439539 0.323119 11.00000 0.04382 0.04485 = 0.03723 -0.00030 -0.00834 -0.00481 AFIX 23 H5AA 2 0.886619 0.456792 0.355605 11.00000 -1.20000 HC 2 0.926148 0.424322 0.294716 11.00000 -1.20000 AFIX 0 C01D 1 0.249075 1.099353 0.201656 11.00000 0.04887 0.05051 = 0.04109 -0.01372 -0.00386 -0.00992 AFIX 43 H01E 2 0.254521 1.095770 0.238759 11.00000 -1.20000 AFIX 0 C01E 1 0.719262 0.655849 0.063622 11.00000 0.04147 0.06147 = 0.03471 -0.00225 -0.00962 -0.02046 AFIX 23 H01T 2 0.645005 0.657699 0.040054 11.00000 -1.20000 H01U 2 0.673611 0.669306 0.100066 11.00000 -1.20000 AFIX 0 C01F 1 0.725243 0.798172 0.462305 11.00000 0.04396 0.06139 = 0.03366 0.00391 -0.01424 -0.01254 AFIX 43 H6AA 2 0.773862 0.734084 0.482295 11.00000 -1.20000 AFIX 0 C01G 1 0.885067 0.539386 0.158195 11.00000 0.05704 0.04395 = 0.03612 0.00340 -0.00358 -0.01686 PART 1 AFIX 23 H01V 2 0.785228 0.578519 0.160197 61.00000 -1.20000 H01W 2 0.891530 0.462749 0.178296 61.00000 -1.20000 AFIX 23 PART 0 PART 2 H01X 2 0.931514 0.476585 0.182074 -51.00000 -1.20000 H01Y 2 0.799946 0.583023 0.178539 -51.00000 -1.20000 AFIX 0 PART 0 C01H 1 0.579567 0.990227 0.403756 11.00000 0.05188 0.05135 = 0.03380 0.00822 -0.00678 -0.01661 AFIX 43 H7AA 2 0.530336 1.054765 0.384181 11.00000 -1.20000 AFIX 0 C01I 1 0.762081 1.176525 0.207991 11.00000 0.04850 0.05463 = 0.03849 -0.01374 -0.00040 -0.00706 AFIX 43 H01Z 2 0.749065 1.252657 0.222916 11.00000 -1.20000 AFIX 0 C01J 1 0.924050 0.017667 0.596353 11.00000 0.04982 0.03510 = 0.04908 -0.00089 -0.00479 -0.01183 AFIX 23 H6BA 2 0.910755 -0.053876 0.578939 11.00000 -1.20000 HD 2 1.012750 0.037551 0.579999 11.00000 -1.20000 AFIX 0 C01K 1 1.009660 0.186849 0.675731 11.00000 0.03819 0.04472 = 0.04320 0.00858 -0.01205 -0.01028 AFIX 23 H7BA 2 1.090987 0.173434 0.696646 11.00000 -1.20000 HE 2 1.045480 0.175360 0.638050 11.00000 -1.20000 AFIX 0 C01L 1 0.561613 0.462281 0.418277 11.00000 0.05076 0.06574 = 0.03219 0.01805 -0.01171 -0.02627 AFIX 23 H8AA 2 0.553117 0.456516 0.380095 11.00000 -1.20000 HF 2 0.479614 0.437738 0.438333 11.00000 -1.20000 AFIX 0 C01M 1 0.918542 0.092471 0.693519 11.00000 0.06175 0.04306 = 0.04004 0.00949 -0.00865 -0.01671 AFIX 23 H8BA 2 0.940310 0.061382 0.729295 11.00000 -1.20000 HG 2 0.819056 0.132781 0.696265 11.00000 -1.20000 AFIX 0 C01N 1 0.816663 0.528793 0.061947 11.00000 0.05836 0.05577 = 0.04080 -0.01153 -0.00207 -0.02489 PART 1 AFIX 23 H01 2 0.759089 0.468736 0.072833 51.00000 -1.20000 HH 2 0.856991 0.513036 0.024988 51.00000 -1.20000 AFIX 43 PART 0 PART 2 HI 2 0.855075 0.489523 0.030124 -51.00000 -1.20000 AFIX 0 PART 0 C01O 1 0.785628 0.323495 0.333500 11.00000 0.06919 0.04235 = 0.04521 -0.00355 -0.01755 -0.01155 AFIX 23 H9AA 2 0.693612 0.337785 0.319326 11.00000 -1.20000 HJ 2 0.847512 0.258311 0.313236 11.00000 -1.20000 AFIX 0 C01P 1 0.699413 0.374788 0.433261 11.00000 0.06606 0.05511 = 0.03928 0.01345 -0.01882 -0.02031 AFIX 23 H0BA 2 0.768880 0.422923 0.439203 11.00000 -1.20000 HK 2 0.677441 0.333079 0.467140 11.00000 -1.20000 AFIX 0 C01Q 1 0.634513 1.011653 0.450725 11.00000 0.07489 0.05371 = 0.04311 -0.00279 -0.00951 -0.02484 AFIX 43 H1BA 2 0.622197 1.090358 0.462845 11.00000 -1.20000 AFIX 0 C01R 1 0.707847 0.914887 0.479412 11.00000 0.06696 0.07301 = 0.03498 -0.00169 -0.01804 -0.02577 AFIX 43 H2BA 2 0.745841 0.929123 0.510692 11.00000 -1.20000 AFIX 0 C01S 1 0.938597 -0.014199 0.656435 11.00000 0.07198 0.03928 = 0.05688 0.00524 -0.00805 -0.01326 AFIX 23 H9BA 2 0.869363 -0.063372 0.669250 11.00000 -1.20000 HL 2 1.032456 -0.063843 0.659564 11.00000 -1.20000 AFIX 0 C01T 1 0.170689 1.216259 0.178258 11.00000 0.06075 0.05643 = 0.09989 -0.04344 -0.03875 0.01968 AFIX 23 H01F 2 0.090081 1.248699 0.203769 11.00000 -1.20000 H01G 2 0.133218 1.198384 0.145627 11.00000 -1.20000 AFIX 0 PART 1 C01U 1 0.965110 0.619485 0.185825 61.00000 0.04366 0.04284 = 0.02890 0.00214 -0.00817 -0.00694 AFIX 23 H2AA 2 1.062186 0.575547 0.187824 61.00000 -1.20000 HM 2 0.921278 0.631885 0.222570 61.00000 -1.20000 AFIX 0 PART 0 C01V 1 0.766665 0.281008 0.392185 11.00000 0.09842 0.04841 = 0.05409 0.01310 -0.02168 -0.02203 AFIX 23 H3BA 2 0.709466 0.218989 0.394310 11.00000 -1.20000 HN 2 0.859731 0.242518 0.402654 11.00000 -1.20000 AFIX 0 PART 1 C01W 1 0.938901 0.512379 0.098211 51.00000 0.04895 0.04634 = 0.03782 -0.00669 -0.00644 -0.00846 AFIX 23 H3AA 2 1.002652 0.566237 0.085101 51.00000 -1.20000 HO 2 0.992690 0.429619 0.095814 51.00000 -1.20000 AFIX 0 PART 0 C01X 1 0.257515 1.313764 0.164651 11.00000 0.12238 0.03884 = 0.06177 -0.00006 -0.02224 0.02336 PART 1 AFIX 23 H01H 2 0.249535 1.361860 0.196518 31.00000 -1.20000 H01I 2 0.212873 1.366976 0.136881 31.00000 -1.20000 AFIX 23 PART 0 PART 2 H01J 2 0.349878 1.295462 0.178616 -31.00000 -1.20000 H01K 2 0.206589 1.394520 0.174556 -31.00000 -1.20000 AFIX 0 PART 0 PART 1 C01Y 1 0.411053 1.249397 0.079456 41.00000 0.10911 0.03495 = 0.05025 0.01606 -0.02427 -0.01756 AFIX 23 H01L 2 0.312565 1.280134 0.072918 41.00000 -1.20000 H01M 2 0.466681 1.301356 0.058442 41.00000 -1.20000 AFIX 0 C01Z 1 0.422073 1.274400 0.144661 31.00000 0.12990 0.03705 = 0.05284 -0.00692 0.02116 -0.02468 AFIX 23 H01N 2 0.466591 1.201398 0.163498 31.00000 -1.20000 H01O 2 0.473212 1.338803 0.148592 31.00000 -1.20000 AFIX 0 C1 1 0.445039 1.150524 0.059473 21.00000 0.11999 0.06872 = 0.02867 0.00592 -0.00774 -0.06223 AFIX 23 H1A 2 0.537157 1.150644 0.039497 21.00000 -1.20000 H1B 2 0.379303 1.152311 0.032445 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C1A 1 0.502497 1.129412 0.100548 -21.00000 0.03859 0.04020 = 0.05570 0.01430 -0.01790 -0.01408 AFIX 23 H1AA 2 0.471720 1.130983 0.138927 -21.00000 -1.20000 H1AB 2 0.604962 1.101427 0.098635 -21.00000 -1.20000 AFIX 0 C01{ 1 0.264983 1.288225 0.098772 -31.00000 0.05042 0.03127 = 0.05239 0.01347 -0.02106 -0.01112 AFIX 137 H01P 2 0.359267 1.246830 0.086114 -31.00000 -1.50000 H01Q 2 0.242213 1.364242 0.079269 -31.00000 -1.50000 H01R 2 0.197760 1.238934 0.093096 -31.00000 -1.50000 AFIX 0 C0AA 1 0.494349 1.250927 0.089167 -41.00000 0.04438 0.06170 = 0.03796 0.00843 -0.01532 -0.02023 AFIX 137 H0AA 2 0.460899 1.270707 0.054274 -41.00000 -1.50000 H0AB 2 0.586990 1.269991 0.089195 -41.00000 -1.50000 H0AC 2 0.429453 1.297186 0.116061 -41.00000 -1.50000 AFIX 0 C1AA 1 0.840781 0.479514 0.112777 -51.00000 0.05822 0.03759 = 0.06843 -0.00204 0.03071 -0.00843 AFIX 43 H1AC 2 0.827923 0.400204 0.119325 -51.00000 -1.20000 AFIX 0 C2AA 1 0.984747 0.627706 0.142800 -61.00000 0.03449 0.03047 = 0.03920 0.00772 0.01053 0.00578 AFIX 43 H2AB 2 1.065474 0.598372 0.119601 -61.00000 -1.20000 AFIX 0 HKLF 4 REM cd-mrh-hl-rmc97a-150k_a.res in P-1 REM R1 = 0.0746 for 8519 Fo > 4sig(Fo) and 0.0826 for all 10083 data REM 701 parameters refined using 0 restraints END WGHT 0.1459 0.7333 REM Highest difference peak 0.591, deepest hole -0.475, 1-sigma level 0.074 Q1 1 1.0313 0.0577 0.6262 11.00000 0.05 0.59 Q2 1 0.8857 0.1868 0.7107 11.00000 0.05 0.49 Q3 1 1.0234 0.0792 0.6838 11.00000 0.05 0.41 Q4 1 0.6033 0.3531 0.4363 11.00000 0.05 0.39 Q5 1 0.4606 1.1570 0.0211 11.00000 0.05 0.30 Q6 1 0.1962 1.4012 0.1522 11.00000 0.05 0.29 Q7 1 0.7797 0.3329 0.4107 11.00000 0.05 0.27 Q8 1 0.3691 0.9093 0.2397 11.00000 0.05 0.27 Q9 1 0.6796 0.6448 0.3701 11.00000 0.05 0.26 Q10 1 0.4015 0.7781 0.1532 11.00000 0.05 0.26 Q11 1 0.4058 0.9546 0.2920 11.00000 0.05 0.25 Q12 1 0.6488 0.6862 0.7016 11.00000 0.05 0.25 Q13 1 0.2406 1.2932 0.1412 11.00000 0.05 0.25 Q14 1 0.7977 0.2964 0.3664 11.00000 0.05 0.25 Q15 1 0.6053 1.1542 0.0808 11.00000 0.05 0.25 Q16 1 0.2875 1.2101 0.0691 11.00000 0.05 0.25 Q17 1 0.7252 0.5367 0.6248 11.00000 0.05 0.24 Q18 1 0.8542 0.6225 0.5474 11.00000 0.05 0.24 Q19 1 0.6455 0.7179 0.6441 11.00000 0.05 0.24 Q20 1 0.0793 1.1861 0.1715 11.00000 0.05 0.24 ; _shelx_res_checksum 97102 _olex2_date_sample_data_collection 2019-11-06 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.923 _oxdiff_exptl_absorpt_empirical_full_min 0.483 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O001 O 0.46326(15) 0.93329(14) 0.31061(5) 0.0380(3) Uani 1 1 d . . . . O002 O 0.98207(17) 1.09988(14) 0.05482(5) 0.0399(3) Uani 1 1 d . . . . O003 O 0.93693(16) 0.62324(13) 0.54499(6) 0.0407(3) Uani 1 1 d . . . . O004 O 0.48189(19) 0.70065(14) 0.21381(7) 0.0485(4) Uani 1 1 d . . . . N005 N 0.91109(17) 0.92036(15) 0.05592(6) 0.0327(4) Uani 1 1 d . . . . H005 H 0.9539 0.9076 0.0240 0.039 Uiso 1 1 calc R . . . N006 N 0.91269(17) 0.42906(15) 0.56055(7) 0.0337(4) Uani 1 1 d . . . . H006 H 0.9733 0.4083 0.5330 0.040 Uiso 1 1 calc R . . . N007 N 0.38865(19) 0.89978(16) 0.20222(6) 0.0359(4) Uani 1 1 d . . . . H007 H 0.4206 0.9138 0.2317 0.043 Uiso 1 1 calc R . . . N008 N 0.57538(17) 0.73694(16) 0.31660(6) 0.0336(4) Uani 1 1 d . . . . H008 H 0.5349 0.7216 0.2893 0.040 Uiso 1 1 calc R . . . C009 C 0.36457(19) 0.76155(17) 0.13449(8) 0.0301(4) Uani 1 1 d . . . . C00A C 0.31463(18) 0.85948(17) 0.10027(7) 0.0289(4) Uani 1 1 d . . . . C00B C 0.9202(2) 1.02372(18) 0.07890(7) 0.0324(4) Uani 1 1 d . . . . C00C C 0.53993(19) 0.85080(19) 0.33507(7) 0.0324(4) Uani 1 1 d . . . . C00D C 0.4163(2) 0.78433(19) 0.18647(8) 0.0342(4) Uani 1 1 d . . . . C00E C 0.83775(19) 0.83039(19) 0.07921(7) 0.0319(4) Uani 1 1 d . . . . C00F C 0.3114(2) 1.00055(18) 0.17458(8) 0.0315(4) Uani 1 1 d . . . . C00G C 0.78607(19) 0.58121(18) 0.62265(8) 0.0330(4) Uani 1 1 d . . . . C00H C 0.80045(19) 0.94755(19) 0.16374(7) 0.0328(4) Uani 1 1 d . . . . C00I C 0.85153(19) 0.33611(18) 0.58805(7) 0.0310(4) Uani 1 1 d . . . . C00J C 0.74077(19) 0.49101(18) 0.65680(8) 0.0321(4) Uani 1 1 d . . . . C00K C 0.8849(2) 0.54660(18) 0.57346(8) 0.0334(4) Uani 1 1 d . . . . C00L C 0.8492(2) 1.04287(19) 0.13472(7) 0.0334(4) Uani 1 1 d . . . . C00M C 0.8027(2) 0.35862(18) 0.64683(7) 0.0312(4) Uani 1 1 d . . . . H00M H 0.7290 0.3116 0.6582 0.037 Uiso 1 1 calc R . . . C00N C 0.32037(19) 0.98697(16) 0.11456(7) 0.0284(4) Uani 1 1 d . . . . H00N H 0.2390 1.0427 0.1008 0.034 Uiso 1 1 calc R . . . C00O C 0.6820(2) 0.64684(19) 0.39816(7) 0.0337(4) Uani 1 1 d . . . . H00O H 0.7740 0.5990 0.4070 0.040 Uiso 1 1 calc R . . . C00P C 0.6706(2) 0.7749(2) 0.41517(7) 0.0358(4) Uani 1 1 d . . . . C00Q C 0.2682(2) 0.83594(19) 0.05173(8) 0.0352(4) Uani 1 1 d . . . . H00Q H 0.2347 0.9003 0.0286 0.042 Uiso 1 1 calc R . . . C00R C 0.5979(2) 0.8730(2) 0.38597(8) 0.0357(4) Uani 1 1 d . . . . C00S C 0.6741(2) 0.64009(19) 0.33840(7) 0.0327(4) Uani 1 1 d . . . . C00T C 0.3675(2) 0.64318(18) 0.12010(9) 0.0371(4) Uani 1 1 d . . . . H00T H 0.4006 0.5785 0.1431 0.044 Uiso 1 1 calc R . . . C00U C 0.8280(2) 0.82284(19) 0.14020(7) 0.0327(4) Uani 1 1 d . . . . H00U H 0.7491 0.7829 0.1536 0.039 Uiso 1 1 calc R . . . C00V C 0.7417(2) 0.5496(2) 0.30717(8) 0.0376(4) Uani 1 1 d . . . . H00V H 0.7211 0.5548 0.2714 0.045 Uiso 1 1 calc R . . . C00W C 0.6449(2) 0.5265(2) 0.70174(8) 0.0385(4) Uani 1 1 d . . . . H00W H 0.6139 0.4678 0.7249 0.046 Uiso 1 1 calc R . . . C00X C 0.7369(2) 0.7035(2) 0.63360(9) 0.0401(5) Uani 1 1 d . . . . H00X H 0.7685 0.7626 0.6108 0.048 Uiso 1 1 calc R . . . C00Y C 0.9703(2) 0.74460(19) 0.15883(8) 0.0362(4) Uani 1 1 d . . . . H00A H 1.0400 0.7325 0.1274 0.043 Uiso 0.827(7) 1 calc R P A 1 H00B H 1.0055 0.7921 0.1839 0.043 Uiso 0.827(7) 1 calc R P A 1 H00Y H 1.0344 0.7732 0.1777 0.043 Uiso 0.173(7) 1 calc R P A 2 C00Z C 0.8514(2) 0.23550(19) 0.56213(8) 0.0353(4) Uani 1 1 d . . . . H00Z H 0.8869 0.2342 0.5259 0.042 Uiso 1 1 calc R . . . C010 C 0.8293(2) 1.1569(2) 0.15674(9) 0.0408(5) Uani 1 1 d . . . . H010 H 0.8614 1.2199 0.1368 0.049 Uiso 1 1 calc R . . . C011 C 0.5953(2) 0.6482(2) 0.71217(9) 0.0426(5) Uani 1 1 d . . . . H011 H 0.5305 0.6707 0.7422 0.051 Uiso 1 1 calc R . . . C012 C 0.2710(2) 0.7184(2) 0.03733(8) 0.0406(5) Uani 1 1 d . . . . H012 H 0.2393 0.7042 0.0047 0.049 Uiso 1 1 calc R . . . C013 C 0.7948(2) 0.7575(2) 0.04698(8) 0.0387(5) Uani 1 1 d . . . . H013 H 0.8138 0.7710 0.0100 0.046 Uiso 1 1 calc R . . . C014 C 0.7324(2) 0.9693(2) 0.21560(8) 0.0393(5) Uani 1 1 d . . . . H014 H 0.6994 0.9070 0.2357 0.047 Uiso 1 1 calc R . . . C015 C 0.3209(2) 0.62170(19) 0.07137(9) 0.0413(5) Uani 1 1 d . . . . H015 H 0.3233 0.5426 0.0616 0.050 Uiso 1 1 calc R . . . C016 C 0.5618(2) 0.5923(2) 0.43057(8) 0.0396(5) Uani 1 1 d . . . . H4AA H 0.5704 0.5969 0.4688 0.048 Uiso 1 1 calc R . . . H H 0.4706 0.6420 0.4233 0.048 Uiso 1 1 calc R . . . C017 C 0.6415(2) 0.7376(2) 0.67819(9) 0.0439(5) Uani 1 1 d . . . . H017 H 0.6083 0.8193 0.6855 0.053 Uiso 1 1 calc R . . . C018 C 0.9285(2) 0.31713(18) 0.68263(8) 0.0366(4) Uani 1 1 d . . . . H4BA H 0.9954 0.3709 0.6746 0.044 Uiso 1 1 calc R . . . HA H 0.8910 0.3271 0.7202 0.044 Uiso 1 1 calc R . . . C019 C 0.4594(2) 1.0205(2) 0.08627(9) 0.0426(5) Uani 1 1 d . . . . H01A H 0.4986 0.9617 0.0586 0.051 Uiso 0.590(7) 1 calc R P B 1 H01B H 0.5279 1.0124 0.1127 0.051 Uiso 0.590(7) 1 calc R P B 1 H01C H 0.5369 0.9528 0.0923 0.051 Uiso 0.410(7) 1 calc R P B 2 H01D H 0.4510 1.0261 0.0477 0.051 Uiso 0.410(7) 1 calc R P B 2 C01A C 0.8008(2) 0.1242(2) 0.58450(9) 0.0402(5) Uani 1 1 d . . . . H5BA H 0.7446 0.0984 0.5589 0.048 Uiso 1 1 calc R . . . HB H 0.7393 0.1442 0.6176 0.048 Uiso 1 1 calc R . . . C01B C 0.7136(2) 1.0825(2) 0.23745(8) 0.0456(5) Uani 1 1 d . . . . H01S H 0.6682 1.0959 0.2721 0.055 Uiso 1 1 calc R . . . C01C C 0.8480(2) 0.4395(2) 0.32312(9) 0.0423(5) Uani 1 1 d . . . . H5AA H 0.8866 0.4568 0.3556 0.051 Uiso 1 1 calc R . . . HC H 0.9261 0.4243 0.2947 0.051 Uiso 1 1 calc R . . . C01D C 0.2491(3) 1.0994(2) 0.20166(9) 0.0465(5) Uani 1 1 d . . . . H01E H 0.2545 1.0958 0.2388 0.056 Uiso 1 1 calc R . . . C01E C 0.7193(2) 0.6558(2) 0.06362(9) 0.0440(5) Uani 1 1 d . . . . H01T H 0.6450 0.6577 0.0401 0.053 Uiso 1 1 calc R . . . H01U H 0.6736 0.6693 0.1001 0.053 Uiso 1 1 calc R . . . C01F C 0.7252(2) 0.7982(2) 0.46230(9) 0.0455(5) Uani 1 1 d . . . . H6AA H 0.7739 0.7341 0.4823 0.055 Uiso 1 1 calc R . . . C01G C 0.8851(3) 0.5394(2) 0.15819(9) 0.0450(5) Uani 1 1 d . . . . H01V H 0.7852 0.5785 0.1602 0.054 Uiso 0.827(7) 1 calc R P A 1 H01W H 0.8915 0.4627 0.1783 0.054 Uiso 0.827(7) 1 calc R P A 1 H01X H 0.9315 0.4766 0.1821 0.054 Uiso 0.175(7) 1 calc R P A 2 H01Y H 0.7999 0.5830 0.1785 0.054 Uiso 0.175(7) 1 calc R P A 2 C01H C 0.5796(3) 0.9902(2) 0.40376(9) 0.0449(5) Uani 1 1 d . . . . H7AA H 0.5303 1.0548 0.3842 0.054 Uiso 1 1 calc R . . . C01I C 0.7621(3) 1.1765(2) 0.20799(9) 0.0476(5) Uani 1 1 d . . . . H01Z H 0.7491 1.2527 0.2229 0.057 Uiso 1 1 calc R . . . C01J C 0.9240(3) 0.0177(2) 0.59635(9) 0.0442(5) Uani 1 1 d . . . . H6BA H 0.9108 -0.0539 0.5789 0.053 Uiso 1 1 calc R . . . HD H 1.0127 0.0376 0.5800 0.053 Uiso 1 1 calc R . . . C01K C 1.0097(2) 0.1868(2) 0.67573(9) 0.0415(5) Uani 1 1 d . . . . H7BA H 1.0910 0.1734 0.6966 0.050 Uiso 1 1 calc R . . . HE H 1.0455 0.1754 0.6380 0.050 Uiso 1 1 calc R . . . C01L C 0.5616(3) 0.4623(2) 0.41828(9) 0.0476(6) Uani 1 1 d . . . . H8AA H 0.5531 0.4565 0.3801 0.057 Uiso 1 1 calc R . . . HF H 0.4796 0.4377 0.4383 0.057 Uiso 1 1 calc R . . . C01M C 0.9185(3) 0.0925(2) 0.69352(9) 0.0475(5) Uani 1 1 d . . . . H8BA H 0.9403 0.0614 0.7293 0.057 Uiso 1 1 calc R . . . HG H 0.8191 0.1328 0.6963 0.057 Uiso 1 1 calc R . . . C01N C 0.8167(3) 0.5288(2) 0.06195(10) 0.0496(6) Uani 1 1 d . . . . H01 H 0.7591 0.4687 0.0728 0.060 Uiso 0.825(7) 1 calc R P A 1 HH H 0.8570 0.5130 0.0250 0.060 Uiso 0.825(7) 1 calc R P A 1 HI H 0.8551 0.4895 0.0301 0.060 Uiso 0.175(7) 1 calc R P A 2 C01O C 0.7856(3) 0.3235(2) 0.33350(10) 0.0512(6) Uani 1 1 d . . . . H9AA H 0.6936 0.3378 0.3193 0.061 Uiso 1 1 calc R . . . HJ H 0.8475 0.2583 0.3132 0.061 Uiso 1 1 calc R . . . C01P C 0.6994(3) 0.3748(2) 0.43326(10) 0.0518(6) Uani 1 1 d . . . . H0BA H 0.7689 0.4229 0.4392 0.062 Uiso 1 1 calc R . . . HK H 0.6774 0.3331 0.4671 0.062 Uiso 1 1 calc R . . . C01Q C 0.6345(3) 1.0117(2) 0.45072(10) 0.0552(6) Uani 1 1 d . . . . H1BA H 0.6222 1.0904 0.4628 0.066 Uiso 1 1 calc R . . . C01R C 0.7078(3) 0.9149(3) 0.47941(10) 0.0557(6) Uani 1 1 d . . . . H2BA H 0.7458 0.9291 0.5107 0.067 Uiso 1 1 calc R . . . C01S C 0.9386(3) -0.0142(2) 0.65643(11) 0.0558(6) Uani 1 1 d . . . . H9BA H 0.8694 -0.0634 0.6693 0.067 Uiso 1 1 calc R . . . HL H 1.0325 -0.0638 0.6596 0.067 Uiso 1 1 calc R . . . C01T C 0.1707(3) 1.2163(3) 0.17826(14) 0.0732(10) Uani 1 1 d . . . . H01F H 0.0901 1.2487 0.2038 0.088 Uiso 1 1 calc R . . . H01G H 0.1332 1.1984 0.1456 0.088 Uiso 1 1 calc R . . . C01U C 0.9651(3) 0.6195(2) 0.18583(10) 0.0385(8) Uani 0.827(7) 1 d . P A 1 H2AA H 1.0622 0.5755 0.1878 0.046 Uiso 0.827(7) 1 calc R P A 1 HM H 0.9213 0.6319 0.2226 0.046 Uiso 0.827(7) 1 calc R P A 1 C01V C 0.7667(4) 0.2810(3) 0.39219(11) 0.0654(8) Uani 1 1 d . . . . H3BA H 0.7095 0.2190 0.3943 0.078 Uiso 1 1 calc R . . . HN H 0.8597 0.2425 0.4027 0.078 Uiso 1 1 calc R . . . C01W C 0.9389(3) 0.5124(3) 0.09821(11) 0.0442(9) Uani 0.825(7) 1 d . P A 1 H3AA H 1.0027 0.5662 0.0851 0.053 Uiso 0.825(7) 1 calc R P A 1 HO H 0.9927 0.4296 0.0958 0.053 Uiso 0.825(7) 1 calc R P A 1 C01X C 0.2575(4) 1.3138(3) 0.16465(13) 0.0791(11) Uani 1 1 d . . . . H01H H 0.2495 1.3619 0.1965 0.095 Uiso 0.630(7) 1 calc R P C 1 H01I H 0.2129 1.3670 0.1369 0.095 Uiso 0.630(7) 1 calc R P C 1 H01J H 0.3499 1.2955 0.1786 0.095 Uiso 0.370(7) 1 calc R P C 2 H01K H 0.2066 1.3945 0.1746 0.095 Uiso 0.370(7) 1 calc R P C 2 C01Y C 0.4111(10) 1.2494(4) 0.07946(18) 0.064(2) Uani 0.642(15) 1 d . P B 1 H01L H 0.3126 1.2801 0.0729 0.076 Uiso 0.642(15) 1 calc R P B 1 H01M H 0.4667 1.3014 0.0584 0.076 Uiso 0.642(15) 1 calc R P B 1 C01Z C 0.4221(7) 1.2744(4) 0.14466(19) 0.0742(18) Uani 0.630(7) 1 d . P B 1 H01N H 0.4666 1.2014 0.1635 0.089 Uiso 0.630(7) 1 calc R P C 1 H01O H 0.4732 1.3388 0.1486 0.089 Uiso 0.630(7) 1 calc R P C 1 C1 C 0.4450(7) 1.1505(5) 0.05947(16) 0.0665(17) Uani 0.590(7) 1 d . P B 1 H1A H 0.5372 1.1506 0.0395 0.080 Uiso 0.590(7) 1 calc R P B 1 H1B H 0.3793 1.1523 0.0324 0.080 Uiso 0.590(7) 1 calc R P B 1 C1A C 0.5025(6) 1.1294(5) 0.1005(2) 0.0435(16) Uani 0.410(7) 1 d . P B 2 H1AA H 0.4717 1.1310 0.1389 0.052 Uiso 0.410(7) 1 calc R P B 2 H1AB H 0.6050 1.1014 0.0986 0.052 Uiso 0.410(7) 1 calc R P B 2 C01{ C 0.2650(7) 1.2882(5) 0.0988(3) 0.0436(18) Uani 0.370(7) 1 d . P C 2 H01P H 0.3593 1.2468 0.0861 0.065 Uiso 0.370(7) 1 calc GR P C 2 H01Q H 0.2422 1.3642 0.0793 0.065 Uiso 0.370(7) 1 calc GR P C 2 H01R H 0.1978 1.2389 0.0931 0.065 Uiso 0.370(7) 1 calc GR P C 2 C0AA C 0.4943(10) 1.2509(7) 0.0892(3) 0.046(2) Uani 0.358(15) 1 d . P B 2 H0AA H 0.4609 1.2707 0.0543 0.069 Uiso 0.358(15) 1 calc GR P B 2 H0AB H 0.5870 1.2700 0.0892 0.069 Uiso 0.358(15) 1 calc GR P B 2 H0AC H 0.4295 1.2972 0.1161 0.069 Uiso 0.358(15) 1 calc GR P B 2 C1AA C 0.8408(17) 0.4795(13) 0.1128(7) 0.058(5) Uani 0.175(7) 1 d . P A 2 H1AC H 0.8279 0.4002 0.1193 0.069 Uiso 0.175(7) 1 calc R P A 2 C2AA C 0.9847(12) 0.6277(10) 0.1428(5) 0.038(4) Uani 0.173(7) 1 d . P A 2 H2AB H 1.0655 0.5984 0.1196 0.045 Uiso 0.173(7) 1 calc R P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0368(7) 0.0473(8) 0.0294(7) 0.0086(6) -0.0079(6) -0.0070(6) O002 0.0510(9) 0.0417(8) 0.0269(7) 0.0015(5) -0.0001(6) -0.0121(6) O003 0.0414(8) 0.0383(8) 0.0406(8) 0.0104(6) -0.0009(6) -0.0080(6) O004 0.0624(10) 0.0401(8) 0.0490(9) 0.0172(7) -0.0307(8) -0.0158(7) N005 0.0359(8) 0.0415(9) 0.0197(7) 0.0010(6) -0.0016(6) -0.0060(7) N006 0.0314(8) 0.0356(9) 0.0310(8) 0.0070(6) 0.0002(6) -0.0031(6) N007 0.0471(10) 0.0388(9) 0.0266(8) 0.0048(6) -0.0136(7) -0.0162(7) N008 0.0309(8) 0.0480(10) 0.0241(7) 0.0078(6) -0.0102(6) -0.0111(7) C009 0.0258(8) 0.0324(9) 0.0339(10) 0.0013(7) -0.0062(7) -0.0087(7) C00A 0.0246(8) 0.0316(9) 0.0305(9) 0.0003(7) -0.0056(7) -0.0048(7) C00B 0.0311(9) 0.0415(10) 0.0235(9) 0.0034(7) -0.0050(7) -0.0047(8) C00C 0.0257(9) 0.0491(11) 0.0234(9) 0.0087(7) -0.0025(7) -0.0120(8) C00D 0.0350(10) 0.0394(10) 0.0319(10) 0.0091(8) -0.0105(8) -0.0147(8) C00E 0.0256(9) 0.0456(11) 0.0241(9) 0.0022(7) -0.0037(7) -0.0063(7) C00F 0.0302(9) 0.0358(10) 0.0308(9) -0.0001(7) -0.0061(7) -0.0103(7) C00G 0.0268(9) 0.0389(10) 0.0336(10) 0.0032(8) -0.0092(7) -0.0051(7) C00H 0.0253(9) 0.0502(12) 0.0229(9) 0.0008(7) -0.0060(7) -0.0063(8) C00I 0.0240(8) 0.0377(10) 0.0308(9) 0.0073(7) -0.0070(7) -0.0046(7) C00J 0.0262(9) 0.0401(10) 0.0312(9) 0.0037(7) -0.0088(7) -0.0071(7) C00K 0.0277(9) 0.0373(10) 0.0343(10) 0.0106(8) -0.0082(7) -0.0048(7) C00L 0.0290(9) 0.0450(11) 0.0252(9) -0.0023(7) -0.0055(7) -0.0035(8) C00M 0.0280(9) 0.0367(10) 0.0310(9) 0.0040(7) -0.0056(7) -0.0114(7) C00N 0.0274(9) 0.0281(9) 0.0295(9) 0.0010(7) -0.0092(7) -0.0024(7) C00O 0.0259(9) 0.0496(11) 0.0256(9) 0.0064(8) -0.0082(7) -0.0065(8) C00P 0.0280(9) 0.0556(13) 0.0251(9) 0.0034(8) -0.0047(7) -0.0117(8) C00Q 0.0375(10) 0.0377(10) 0.0323(10) 0.0021(8) -0.0121(8) -0.0079(8) C00R 0.0292(9) 0.0532(12) 0.0266(9) 0.0034(8) -0.0026(7) -0.0143(8) C00S 0.0277(9) 0.0467(11) 0.0252(9) 0.0083(7) -0.0066(7) -0.0113(8) C00T 0.0317(10) 0.0326(10) 0.0487(12) 0.0044(8) -0.0098(8) -0.0090(7) C00U 0.0292(9) 0.0471(11) 0.0240(9) 0.0016(7) -0.0031(7) -0.0133(8) C00V 0.0374(10) 0.0510(12) 0.0260(9) 0.0071(8) -0.0077(8) -0.0118(9) C00W 0.0316(10) 0.0491(12) 0.0350(10) 0.0023(8) -0.0048(8) -0.0089(8) C00X 0.0389(11) 0.0383(11) 0.0431(11) 0.0042(8) -0.0118(9) -0.0053(8) C00Y 0.0381(10) 0.0447(11) 0.0273(9) 0.0031(8) -0.0092(8) -0.0099(8) C00Z 0.0329(10) 0.0419(11) 0.0303(9) 0.0033(8) -0.0063(7) -0.0047(8) C010 0.0400(11) 0.0477(12) 0.0346(10) -0.0040(8) -0.0055(8) -0.0070(9) C011 0.0353(11) 0.0524(13) 0.0383(11) -0.0052(9) -0.0052(8) -0.0028(9) C012 0.0453(12) 0.0461(12) 0.0345(10) -0.0068(8) -0.0069(8) -0.0161(9) C013 0.0368(10) 0.0554(13) 0.0256(9) 0.0007(8) -0.0073(8) -0.0115(9) C014 0.0311(10) 0.0590(13) 0.0275(10) -0.0010(8) -0.0008(7) -0.0097(9) C015 0.0403(11) 0.0332(10) 0.0533(13) -0.0084(9) -0.0051(9) -0.0125(8) C016 0.0307(10) 0.0612(13) 0.0266(9) 0.0133(9) -0.0062(7) -0.0098(9) C017 0.0419(11) 0.0414(11) 0.0469(12) -0.0058(9) -0.0132(9) 0.0006(9) C018 0.0421(11) 0.0360(10) 0.0348(10) 0.0054(8) -0.0150(8) -0.0104(8) C019 0.0438(12) 0.0380(11) 0.0455(12) -0.0035(9) 0.0072(9) -0.0127(9) C01A 0.0399(11) 0.0436(12) 0.0411(11) -0.0035(9) -0.0078(9) -0.0152(9) C01B 0.0392(11) 0.0664(15) 0.0286(10) -0.0096(9) 0.0022(8) -0.0051(10) C01C 0.0438(12) 0.0448(12) 0.0372(11) -0.0003(9) -0.0083(9) -0.0048(9) C01D 0.0489(13) 0.0505(13) 0.0411(12) -0.0137(9) -0.0039(9) -0.0099(10) C01E 0.0415(11) 0.0615(14) 0.0347(11) -0.0022(9) -0.0096(9) -0.0205(10) C01F 0.0440(12) 0.0614(14) 0.0337(11) 0.0039(9) -0.0142(9) -0.0125(10) C01G 0.0570(14) 0.0440(12) 0.0361(11) 0.0034(9) -0.0036(9) -0.0169(10) C01H 0.0519(13) 0.0514(13) 0.0338(11) 0.0082(9) -0.0068(9) -0.0166(10) C01I 0.0485(13) 0.0546(13) 0.0385(11) -0.0137(9) -0.0004(9) -0.0071(10) C01J 0.0498(13) 0.0351(11) 0.0491(12) -0.0009(9) -0.0048(10) -0.0118(9) C01K 0.0382(11) 0.0447(12) 0.0432(11) 0.0086(9) -0.0121(9) -0.0103(9) C01L 0.0508(13) 0.0657(15) 0.0322(11) 0.0181(10) -0.0117(9) -0.0263(11) C01M 0.0617(14) 0.0431(12) 0.0400(12) 0.0095(9) -0.0087(10) -0.0167(10) C01N 0.0584(14) 0.0558(14) 0.0408(12) -0.0115(10) -0.0021(10) -0.0249(11) C01O 0.0692(16) 0.0423(12) 0.0452(13) -0.0035(9) -0.0175(11) -0.0115(11) C01P 0.0661(16) 0.0551(14) 0.0393(12) 0.0135(10) -0.0188(11) -0.0203(12) C01Q 0.0749(18) 0.0537(14) 0.0431(13) -0.0028(10) -0.0095(12) -0.0248(13) C01R 0.0670(16) 0.0730(17) 0.0350(12) -0.0017(11) -0.0180(11) -0.0258(13) C01S 0.0720(17) 0.0393(12) 0.0569(15) 0.0052(10) -0.0081(12) -0.0133(11) C01T 0.0608(16) 0.0564(16) 0.100(2) -0.0434(16) -0.0388(16) 0.0197(13) C01U 0.0437(14) 0.0428(14) 0.0289(16) 0.0021(10) -0.0082(10) -0.0069(10) C01V 0.098(2) 0.0484(14) 0.0541(15) 0.0131(11) -0.0217(15) -0.0220(14) C01W 0.0489(17) 0.0463(15) 0.0378(15) -0.0067(11) -0.0064(12) -0.0085(12) C01X 0.122(3) 0.0388(14) 0.0618(17) -0.0001(12) -0.0222(18) 0.0234(16) C01Y 0.109(6) 0.035(2) 0.050(2) 0.0161(17) -0.024(3) -0.018(2) C01Z 0.130(5) 0.037(2) 0.053(3) -0.0069(17) 0.021(3) -0.025(2) C1 0.120(4) 0.069(3) 0.029(2) 0.0059(18) -0.008(2) -0.062(3) C1A 0.039(3) 0.040(3) 0.056(4) 0.014(2) -0.018(2) -0.014(2) C01{ 0.050(4) 0.031(3) 0.052(4) 0.013(2) -0.021(3) -0.011(2) C0AA 0.044(5) 0.062(4) 0.038(4) 0.008(3) -0.015(3) -0.020(3) C1AA 0.058(10) 0.038(7) 0.068(10) -0.002(6) 0.031(7) -0.008(6) C2AA 0.034(6) 0.030(6) 0.039(8) 0.008(4) 0.011(5) 0.006(4) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C00B N005 H005 116.9 C00B N005 C00E 126.29(16) C00E N005 H005 116.9 C00I N006 H006 117.0 C00K N006 H006 117.0 C00K N006 C00I 126.06(17) C00D N007 H007 117.1 C00D N007 C00F 125.72(16) C00F N007 H007 117.1 C00C N008 H008 117.3 C00C N008 C00S 125.45(16) C00S N008 H008 117.3 C00A C009 C00D 119.65(17) C00T C009 C00A 120.49(17) C00T C009 C00D 119.85(17) C009 C00A C00N 120.11(16) C00Q C00A C009 118.63(18) C00Q C00A C00N 121.14(16) O002 C00B N005 122.10(17) O002 C00B C00L 121.65(18) N005 C00B C00L 116.24(17) O001 C00C N008 121.42(17) O001 C00C C00R 121.74(19) N008 C00C C00R 116.84(17) O004 C00D N007 121.67(18) O004 C00D C009 121.61(19) N007 C00D C009 116.72(16) N005 C00E C00U 113.87(16) C013 C00E N005 119.02(17) C013 C00E C00U 126.91(19) N007 C00F C00N 114.21(16) C01D C00F N007 119.47(19) C01D C00F C00N 126.08(19) C00J C00G C00K 119.89(18) C00X C00G C00J 120.72(19) C00X C00G C00K 119.37(18) C00L C00H C00U 120.32(16) C014 C00H C00L 118.4(2) C014 C00H C00U 121.25(18) N006 C00I C00M 114.71(17) C00Z C00I N006 119.05(18) C00Z C00I C00M 126.04(18) C00G C00J C00M 120.30(17) C00W C00J C00G 118.52(19) C00W C00J C00M 121.06(18) O003 C00K N006 121.57(18) O003 C00K C00G 121.48(19) N006 C00K C00G 116.93(17) C00H C00L C00B 119.93(18) C010 C00L C00B 119.15(19) C010 C00L C00H 120.90(18) C00I C00M C00J 111.97(16) C00I C00M H00M 108.5 C00I C00M C018 111.11(16) C00J C00M H00M 108.5 C00J C00M C018 108.20(15) C018 C00M H00M 108.5 C00A C00N H00N 108.4 C00A C00N C019 109.10(15) C00F C00N C00A 111.67(15) C00F C00N H00N 108.4 C00F C00N C019 110.89(16) C019 C00N H00N 108.4 C00P C00O H00O 108.4 C00P C00O C00S 111.95(16) C00P C00O C016 109.05(17) C00S C00O H00O 108.4 C00S C00O C016 110.48(16) C016 C00O H00O 108.4 C00R C00P C00O 120.86(17) C01F C00P C00O 120.53(19) C01F C00P C00R 118.5(2) C00A C00Q H00Q 119.5 C012 C00Q C00A 120.99(18) C012 C00Q H00Q 119.5 C00P C00R C00C 119.59(19) C01H C00R C00C 119.76(19) C01H C00R C00P 120.65(18) N008 C00S C00O 114.20(17) C00V C00S N008 119.80(17) C00V C00S C00O 125.80(18) C009 C00T H00T 120.0 C015 C00T C009 119.93(18) C015 C00T H00T 120.0 C00E C00U H00U 108.7 C00E C00U C00Y 109.58(16) C00H C00U C00E 111.25(16) C00H C00U H00U 108.7 C00H C00U C00Y 109.83(15) C00Y C00U H00U 108.7 C00S C00V H00V 116.3 C00S C00V C01C 127.32(18) C01C C00V H00V 116.3 C00J C00W H00W 119.7 C011 C00W C00J 120.5(2) C011 C00W H00W 119.7 C00G C00X H00X 119.9 C017 C00X C00G 120.2(2) C017 C00X H00X 119.9 C00U C00Y H00A 107.8 C00U C00Y H00B 107.8 C00U C00Y H00Y 125.4 H00A C00Y H00B 107.2 C01U C00Y C00U 117.92(18) C01U C00Y H00A 107.8 C01U C00Y H00B 107.8 C2AA C00Y C00U 109.1(5) C2AA C00Y H00Y 125.4 C00I C00Z H00Z 116.2 C00I C00Z C01A 127.57(19) C01A C00Z H00Z 116.2 C00L C010 H010 120.1 C01I C010 C00L 119.9(2) C01I C010 H010 120.1 C00W C011 H011 119.7 C00W C011 C017 120.7(2) C017 C011 H011 119.7 C00Q C012 H012 120.0 C00Q C012 C015 120.10(19) C015 C012 H012 120.0 C00E C013 H013 116.5 C00E C013 C01E 127.08(18) C01E C013 H013 116.5 C00H C014 H014 119.7 C01B C014 C00H 120.5(2) C01B C014 H014 119.7 C00T C015 H015 120.1 C012 C015 C00T 119.85(19) C012 C015 H015 120.1 C00O C016 H4AA 108.5 C00O C016 H 108.5 H4AA C016 H 107.5 C01L C016 C00O 114.94(18) C01L C016 H4AA 108.5 C01L C016 H 108.5 C00X C017 C011 119.3(2) C00X C017 H017 120.3 C011 C017 H017 120.3 C00M C018 H4BA 108.3 C00M C018 HA 108.3 H4BA C018 HA 107.4 C01K C018 C00M 115.76(17) C01K C018 H4BA 108.3 C01K C018 HA 108.3 C00N C019 H01A 108.2 C00N C019 H01B 108.2 C00N C019 H01C 107.3 C00N C019 H01D 107.3 C00N C019 C1 116.3(3) H01A C019 H01B 107.4 H01C C019 H01D 106.9 C1 C019 H01A 108.2 C1 C019 H01B 108.2 C1A C019 C00N 120.0(3) C1A C019 H01C 107.3 C1A C019 H01D 107.3 C00Z C01A H5BA 109.0 C00Z C01A HB 109.0 C00Z C01A C01J 113.04(17) H5BA C01A HB 107.8 C01J C01A H5BA 109.0 C01J C01A HB 109.0 C014 C01B H01S 119.8 C014 C01B C01I 120.4(2) C01I C01B H01S 119.8 C00V C01C H5AA 108.8 C00V C01C HC 108.8 C00V C01C C01O 113.96(19) H5AA C01C HC 107.7 C01O C01C H5AA 108.8 C01O C01C HC 108.8 C00F C01D H01E 116.8 C00F C01D C01T 126.4(2) C01T C01D H01E 116.8 C013 C01E H01T 108.7 C013 C01E H01U 108.7 C013 C01E C01N 114.21(19) H01T C01E H01U 107.6 C01N C01E H01T 108.7 C01N C01E H01U 108.7 C00P C01F H6AA 119.7 C01R C01F C00P 120.5(2) C01R C01F H6AA 119.7 H01V C01G H01W 107.5 H01X C01G H01Y 107.4 C01U C01G H01V 108.4 C01U C01G H01W 108.4 C01U C01G C01W 115.4(2) C01W C01G H01V 108.4 C01W C01G H01W 108.4 C1AA C01G H01X 108.2 C1AA C01G H01Y 108.2 C1AA C01G C2AA 116.3(7) C2AA C01G H01X 108.2 C2AA C01G H01Y 108.2 C00R C01H H7AA 120.0 C00R C01H C01Q 120.1(2) C01Q C01H H7AA 120.0 C010 C01I C01B 119.9(2) C010 C01I H01Z 120.0 C01B C01I H01Z 120.0 C01A C01J H6BA 108.4 C01A C01J HD 108.4 H6BA C01J HD 107.5 C01S C01J C01A 115.4(2) C01S C01J H6BA 108.4 C01S C01J HD 108.4 C018 C01K H7BA 108.9 C018 C01K HE 108.9 C018 C01K C01M 113.19(19) H7BA C01K HE 107.8 C01M C01K H7BA 108.9 C01M C01K HE 108.9 C016 C01L H8AA 109.3 C016 C01L HF 109.3 C016 C01L C01P 111.83(19) H8AA C01L HF 107.9 C01P C01L H8AA 109.3 C01P C01L HF 109.3 C01K C01M H8BA 108.5 C01K C01M HG 108.5 H8BA C01M HG 107.5 C01S C01M C01K 115.1(2) C01S C01M H8BA 108.5 C01S C01M HG 108.5 C01E C01N H01 108.7 C01E C01N HH 108.7 C01E C01N HI 123.6 H01 C01N HH 107.6 C01W C01N C01E 114.34(19) C01W C01N H01 108.7 C01W C01N HH 108.7 C1AA C01N C01E 112.8(6) C1AA C01N HI 123.6 C01C C01O H9AA 108.3 C01C C01O HJ 108.3 H9AA C01O HJ 107.4 C01V C01O C01C 115.8(2) C01V C01O H9AA 108.3 C01V C01O HJ 108.3 C01L C01P H0BA 108.4 C01L C01P HK 108.4 H0BA C01P HK 107.4 C01V C01P C01L 115.6(2) C01V C01P H0BA 108.4 C01V C01P HK 108.4 C01H C01Q H1BA 120.3 C01R C01Q C01H 119.4(2) C01R C01Q H1BA 120.3 C01F C01R C01Q 120.9(2) C01F C01R H2BA 119.6 C01Q C01R H2BA 119.6 C01J C01S H9BA 108.2 C01J C01S HL 108.2 C01M C01S C01J 116.15(19) C01M C01S H9BA 108.2 C01M C01S HL 108.2 H9BA C01S HL 107.4 C01D C01T H01F 108.4 C01D C01T H01G 108.4 C01D C01T C01X 115.7(2) H01F C01T H01G 107.4 C01X C01T H01F 108.4 C01X C01T H01G 108.4 C00Y C01U H2AA 108.2 C00Y C01U HM 108.2 C01G C01U C00Y 116.25(19) C01G C01U H2AA 108.2 C01G C01U HM 108.2 H2AA C01U HM 107.4 C01O C01V H3BA 107.9 C01O C01V HN 107.9 C01P C01V C01O 117.7(2) C01P C01V H3BA 107.9 C01P C01V HN 107.9 H3BA C01V HN 107.2 C01G C01W H3AA 109.1 C01G C01W HO 109.1 C01N C01W C01G 112.6(2) C01N C01W H3AA 109.1 C01N C01W HO 109.1 H3AA C01W HO 107.8 C01T C01X H01H 107.6 C01T C01X H01I 107.6 C01T C01X H01J 113.5 C01T C01X H01K 113.5 C01T C01X C01Z 119.0(2) C01T C01X C01{ 90.8(3) H01H C01X H01I 107.0 H01J C01X H01K 110.8 C01Z C01X H01H 107.6 C01Z C01X H01I 107.6 C01{ C01X H01J 113.5 C01{ C01X H01K 113.5 H01L C01Y H01M 106.4 C01Z C01Y H01L 106.3 C01Z C01Y H01M 106.3 C1 C01Y H01L 106.3 C1 C01Y H01M 106.3 C1 C01Y C01Z 124.0(4) C01X C01Z C01Y 99.8(5) C01X C01Z H01N 111.8 C01X C01Z H01O 111.8 C01Y C01Z H01N 111.8 C01Y C01Z H01O 111.8 H01N C01Z H01O 109.5 C019 C1 H1A 104.7 C019 C1 H1B 104.7 C01Y C1 C019 130.4(4) C01Y C1 H1A 104.7 C01Y C1 H1B 104.7 H1A C1 H1B 105.7 C019 C1A H1AA 100.5 C019 C1A H1AB 100.5 H1AA C1A H1AB 104.3 C0AA C1A C019 145.4(6) C0AA C1A H1AA 100.5 C0AA C1A H1AB 100.5 C01X C01{ H01P 109.5 C01X C01{ H01Q 109.5 C01X C01{ H01R 109.5 H01P C01{ H01Q 109.5 H01P C01{ H01R 109.5 H01Q C01{ H01R 109.5 C1A C0AA H0AA 109.5 C1A C0AA H0AB 109.5 C1A C0AA H0AC 109.5 H0AA C0AA H0AB 109.5 H0AA C0AA H0AC 109.5 H0AB C0AA H0AC 109.5 C01G C1AA H1AC 116.4 C01N C1AA C01G 127.1(10) C01N C1AA H1AC 116.4 C00Y C2AA C01G 128.2(8) C00Y C2AA H2AB 115.9 C01G C2AA H2AB 115.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O001 C00C 1.241(2) O002 C00B 1.237(2) O003 C00K 1.240(2) O004 C00D 1.240(2) N005 H005 0.8600 N005 C00B 1.344(3) N005 C00E 1.417(3) N006 H006 0.8600 N006 C00I 1.416(2) N006 C00K 1.343(3) N007 H007 0.8600 N007 C00D 1.341(3) N007 C00F 1.415(2) N008 H008 0.8600 N008 C00C 1.347(3) N008 C00S 1.420(2) C009 C00A 1.398(3) C009 C00D 1.488(3) C009 C00T 1.390(3) C00A C00N 1.508(3) C00A C00Q 1.389(3) C00B C00L 1.487(3) C00C C00R 1.491(3) C00E C00U 1.512(2) C00E C013 1.328(3) C00F C00N 1.502(3) C00F C01D 1.328(3) C00G C00J 1.400(3) C00G C00K 1.484(3) C00G C00X 1.391(3) C00H C00L 1.397(3) C00H C00U 1.509(3) C00H C014 1.393(3) C00I C00M 1.506(3) C00I C00Z 1.331(3) C00J C00M 1.509(3) C00J C00W 1.391(3) C00L C010 1.389(3) C00M H00M 0.9800 C00M C018 1.564(3) C00N H00N 0.9800 C00N C019 1.553(3) C00O H00O 0.9800 C00O C00P 1.501(3) C00O C00S 1.506(3) C00O C016 1.553(3) C00P C00R 1.397(3) C00P C01F 1.395(3) C00Q H00Q 0.9300 C00Q C012 1.381(3) C00R C01H 1.383(3) C00S C00V 1.328(3) C00T H00T 0.9300 C00T C015 1.387(3) C00U H00U 0.9800 C00U C00Y 1.574(3) C00V H00V 0.9300 C00V C01C 1.504(3) C00W H00W 0.9300 C00W C011 1.383(3) C00X H00X 0.9300 C00X C017 1.380(3) C00Y H00A 0.9700 C00Y H00B 0.9700 C00Y H00Y 0.9300 C00Y C01U 1.538(3) C00Y C2AA 1.369(12) C00Z H00Z 0.9300 C00Z C01A 1.497(3) C010 H010 0.9300 C010 C01I 1.374(3) C011 H011 0.9300 C011 C017 1.394(3) C012 H012 0.9300 C012 C015 1.385(3) C013 H013 0.9300 C013 C01E 1.496(3) C014 H014 0.9300 C014 C01B 1.380(3) C015 H015 0.9300 C016 H4AA 0.9700 C016 H 0.9700 C016 C01L 1.509(3) C017 H017 0.9300 C018 H4BA 0.9700 C018 HA 0.9700 C018 C01K 1.522(3) C019 H01A 0.9700 C019 H01B 0.9700 C019 H01C 0.9700 C019 H01D 0.9700 C019 C1 1.564(5) C019 C1A 1.443(6) C01A H5BA 0.9700 C01A HB 0.9700 C01A C01J 1.548(3) C01B H01S 0.9300 C01B C01I 1.389(4) C01C H5AA 0.9700 C01C HC 0.9700 C01C C01O 1.545(3) C01D H01E 0.9300 C01D C01T 1.502(4) C01E H01T 0.9700 C01E H01U 0.9700 C01E C01N 1.541(4) C01F H6AA 0.9300 C01F C01R 1.372(4) C01G H01V 0.9700 C01G H01W 0.9700 C01G H01X 0.9700 C01G H01Y 0.9700 C01G C01U 1.530(3) C01G C01W 1.552(3) C01G C1AA 1.488(18) C01G C2AA 1.527(12) C01H H7AA 0.9300 C01H C01Q 1.386(3) C01I H01Z 0.9300 C01J H6BA 0.9700 C01J HD 0.9700 C01J C01S 1.537(3) C01K H7BA 0.9700 C01K HE 0.9700 C01K C01M 1.532(3) C01L H8AA 0.9700 C01L HF 0.9700 C01L C01P 1.552(3) C01M H8BA 0.9700 C01M HG 0.9700 C01M C01S 1.519(4) C01N H01 0.9700 C01N HH 0.9700 C01N HI 0.9300 C01N C01W 1.537(4) C01N C1AA 1.381(17) C01O H9AA 0.9700 C01O HJ 0.9700 C01O C01V 1.520(4) C01P H0BA 0.9700 C01P HK 0.9700 C01P C01V 1.505(4) C01Q H1BA 0.9300 C01Q C01R 1.384(4) C01R H2BA 0.9300 C01S H9BA 0.9700 C01S HL 0.9700 C01T H01F 0.9700 C01T H01G 0.9700 C01T C01X 1.515(5) C01U H2AA 0.9700 C01U HM 0.9700 C01V H3BA 0.9700 C01V HN 0.9700 C01W H3AA 0.9700 C01W HO 0.9700 C01X H01H 0.9700 C01X H01I 0.9700 C01X H01J 0.9700 C01X H01K 0.9700 C01X C01Z 1.589(7) C01X C01{ 1.672(7) C01Y H01L 0.9700 C01Y H01M 0.9700 C01Y C01Z 1.680(7) C01Y C1 1.209(7) C01Z H01N 0.9700 C01Z H01O 0.9700 C1 H1A 0.9700 C1 H1B 0.9700 C1A H1AA 0.9700 C1A H1AB 0.9700 C1A C0AA 1.371(9) C01{ H01P 0.9600 C01{ H01Q 0.9600 C01{ H01R 0.9600 C0AA H0AA 0.9600 C0AA H0AB 0.9600 C0AA H0AC 0.9600 C1AA H1AC 0.9300 C2AA H2AB 0.9300