#------------------------------------------------------------------------------ #$Date: 2024-07-05 21:00:30 +0300 (Fri, 05 Jul 2024) $ #$Revision: 293277 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159883.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_7159883 loop_ _publ_author_name 'Tsutsui, Yuya' 'Yanaka, Issei' 'Takeda, Kazuhiro' 'Kondo, Masaru' 'Takizawa, Shinobu' 'Kojima, Ryosuke' 'Konishi, Akihito' 'Yasuda, Makoto' _publ_section_title ; Selective recognition between aromatics and aliphatics by cage-shaped borates supported by a machine learning approach. ; _journal_issue 21 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 4283 _journal_page_last 4291 _journal_paper_doi 10.1039/d4ob00408f _journal_volume 22 _journal_year 2024 _chemical_formula_moiety 'C H2 Cl2, C60 H36 B N O6' _chemical_formula_sum 'C61 H38 B Cl2 N O6' _chemical_formula_weight 962.63 _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 dual _audit_creation_date 2022-08-02 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2023-09-27 deposited with the CCDC. 2024-04-04 downloaded from the CCDC. ; _cell_angle_alpha 87.3930(10) _cell_angle_beta 77.1020(10) _cell_angle_gamma 80.1780(10) _cell_formula_units_Z 4 _cell_length_a 14.3033(2) _cell_length_b 16.7148(2) _cell_length_c 20.3372(2) _cell_measurement_reflns_used 47440 _cell_measurement_temperature 123 _cell_measurement_theta_max 74.0140 _cell_measurement_theta_min 3.4770 _cell_volume 4669.87(10) _computing_cell_refinement 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _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_temperature 123 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.990 _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 38.00 65.00 0.50 0.11 -- 42.80 -78.00 48.00 54 2 \w 42.00 68.00 0.50 0.45 -- 76.50 -78.00 48.00 52 3 \w -3.00 22.00 0.50 0.11 -- 42.80 -78.00 48.00 50 4 \w -11.00 35.00 0.50 0.11 -- -42.80 37.00 30.00 92 5 \w -26.00 -1.00 0.50 0.11 -- -42.80 78.00 173.00 50 6 \w -68.00 -42.00 0.50 0.45 -- -106.00 125.00 90.00 52 7 \w -95.00 -69.00 0.50 0.45 -- -106.00 78.00 173.00 52 8 \w -106.00 -59.00 0.50 0.45 -- -106.00 123.00 137.40 94 9 \w -87.00 -58.00 0.50 0.45 -- -106.00 138.00 93.14 58 10 \w -99.00 -73.00 0.50 0.45 -- -106.00 85.00 46.14 52 11 \w -76.00 -33.00 0.50 0.45 -- -106.00 57.00 60.00 86 12 \w -90.00 -64.00 0.50 0.45 -- -106.00 57.00 30.00 52 13 \w -67.00 -41.00 0.50 0.45 -- -106.00 37.00 -30.00 52 14 \w -52.00 -26.00 0.50 0.45 -- -106.00 19.00 -90.00 52 15 \w -59.00 -33.00 0.50 0.45 -- -106.00 89.00-167.03 52 16 \w -76.00 -51.00 0.50 0.45 -- -106.00 125.00-180.00 50 17 \w -94.00 -51.00 0.50 0.45 -- -106.00 77.00-150.00 86 18 \w -86.00 -60.00 0.50 0.45 -- -106.00 78.00 -99.45 52 19 \w -103.00 -77.00 0.50 0.45 -- -106.00 125.00-180.00 52 20 \w -107.00 -32.00 0.50 0.45 -- -106.00 125.00-150.00 150 21 \w -107.00 -81.00 0.50 0.45 -- -106.00 77.00 0.00 52 22 \w -111.00 -85.00 0.50 0.45 -- -106.00 77.00 30.00 52 23 \w -103.00 -64.00 0.50 0.45 -- -106.00 86.00 79.52 78 24 \w -97.00 -71.00 0.50 0.45 -- -106.00 68.00 84.95 52 25 \w -115.00 -64.00 0.50 0.45 -- -106.00 125.00 150.00 102 26 \w -118.00 -92.00 0.50 0.45 -- -106.00 61.00 69.52 52 27 \w -119.00 -93.00 0.50 0.45 -- -106.00 65.00 30.68 52 28 \w -112.00 -87.00 0.50 0.45 -- -106.00 57.00 0.00 50 29 \w -110.00 -52.00 0.50 0.45 -- -106.00 100.00 -42.93 116 30 \w -104.00 -78.00 0.50 0.45 -- -106.00 125.00 -90.00 52 31 \w -116.00 -60.00 0.50 0.45 -- -106.00 125.00 -60.00 112 32 \w -117.00 -53.00 0.50 0.45 -- -106.00 125.00 -30.00 128 33 \w -64.00 -15.00 0.50 0.11 -- -42.80 37.00 30.00 98 34 \w -98.00 -14.00 0.50 0.11 -- -42.80 -78.00 48.00 168 35 \w 13.00 115.00 0.50 0.11 -- 42.80 78.00 173.00 204 36 \w 75.00 100.00 0.50 0.45 -- 76.50 78.00 173.00 50 37 \w 72.00 120.00 0.50 0.45 -- 76.50 125.00 90.00 96 38 \w 72.00 117.00 0.50 0.11 -- 42.80 125.00 60.00 90 39 \w 71.00 116.00 0.50 0.11 -- 42.80 125.00-150.00 90 40 \w 109.00 149.00 0.50 0.45 -- 76.50 125.00-180.00 80 41 \w -91.00 -21.00 0.50 0.11 -- -42.80 125.00 150.00 140 42 \w -115.00 -89.00 0.50 0.45 -- -106.00 125.00 0.00 52 43 \w -114.00 -68.00 0.50 0.45 -- -106.00 125.00 30.00 92 44 \w -124.00 -99.00 0.50 0.45 -- -106.00 79.00 -50.07 50 45 \w -125.00 -99.00 0.50 0.45 -- -106.00 77.00 -90.00 52 46 \w -115.00 -53.00 0.50 0.45 -- -106.00 57.00-150.00 124 47 \w -105.00 -79.00 0.50 0.45 -- -106.00 -22.00-105.19 52 48 \w -115.00 -85.00 0.50 0.45 -- -106.00 -57.00 -60.00 60 49 \w -135.00 -97.00 0.50 0.45 -- -106.00 -37.00 -30.00 76 50 \w -128.00 -87.00 0.50 0.45 -- -106.00 -99.00 30.00 82 51 \w -99.00 -72.00 0.50 0.45 -- -106.00-125.00 -30.00 54 52 \w -132.00-106.00 0.50 0.45 -- -106.00 -99.00 60.00 52 53 \w -130.00-104.00 0.50 0.45 -- -106.00 -99.00 120.00 52 54 \w -108.00 -82.00 0.50 0.45 -- -106.00-125.00 144.09 52 55 \w -108.00 -70.00 0.50 0.45 -- -106.00-125.00 150.00 76 56 \w -119.00 -94.00 0.50 0.45 -- -106.00 -37.00 120.00 50 57 \w -132.00-103.00 0.50 0.45 -- -106.00 -19.00 90.00 58 58 \w -128.00 -31.00 0.50 0.45 -- -106.00 42.00 163.08 194 59 \w -125.00 -96.00 0.50 0.45 -- -106.00 138.00 93.14 58 60 \w -129.00 -82.00 0.50 0.45 -- -106.00 141.00 166.81 94 61 \w -125.00 -70.00 0.50 0.45 -- -106.00 136.00 53.34 110 62 \w -125.00 -73.00 0.50 0.45 -- -106.00 136.00 17.65 104 63 \w -129.00-101.00 0.50 0.45 -- -106.00 142.00 -87.92 56 64 \w -116.00 -74.00 0.50 0.45 -- -106.00 125.00-120.00 84 65 \w -106.00 -80.00 0.50 0.45 -- -106.00 89.00-167.03 52 66 \w -111.00 -86.00 0.50 0.45 -- -106.00 44.00-138.61 50 67 \w -111.00 -64.00 0.50 0.45 -- -106.00 19.00 -90.00 94 68 \w -127.00 -84.00 0.50 0.45 -- -106.00 -77.00-180.00 86 69 \w -150.00-124.00 0.50 0.45 -- -106.00 -99.00-180.00 52 70 \w -177.00-107.00 0.50 0.45 -- -106.00 -37.00 -90.00 140 71 \w -132.00 -83.00 0.50 0.45 -- -106.00 -36.00 -21.58 98 72 \w -126.00 -77.00 0.50 0.45 -- -106.00 37.00 60.00 98 73 \w -120.00 -88.00 0.50 0.45 -- -106.00 57.00 90.00 64 74 \w -128.00 -59.00 0.50 0.45 -- -106.00 57.00 120.00 138 75 \w -126.00-101.00 0.50 0.45 -- -106.00 85.00 46.14 50 76 \w -151.00-102.00 0.50 0.45 -- -106.00 -19.00 0.00 98 77 \w -145.00-120.00 0.50 0.45 -- -106.00 -37.00 0.00 50 78 \w -150.00 -94.00 0.50 0.45 -- -106.00 -78.00 48.00 112 79 \w -134.00-105.00 0.50 0.45 -- -106.00 -99.00 150.00 58 80 \w -162.00-137.00 0.50 0.45 -- -106.00-125.00 144.09 50 81 \w -161.00-135.00 0.50 0.45 -- -106.00 -99.00 120.00 52 82 \w -177.00 -84.00 0.50 0.45 -- -106.00 -74.00 127.09 186 83 \w -168.00-143.00 0.50 0.45 -- -106.00 -37.00 120.00 50 84 \w -175.00-105.00 0.50 0.45 -- -106.00 -57.00 60.00 140 85 \w -172.00-116.00 0.50 0.45 -- -106.00-125.00 120.00 112 86 \w -163.00-138.00 0.50 0.45 -- -106.00 -99.00 30.00 50 87 \w -165.00-140.00 0.50 0.45 -- -106.00 -37.00 -30.00 50 88 \w -165.00-129.00 0.50 0.45 -- -106.00 -57.00 90.00 72 89 \w -153.00 -83.00 0.50 0.45 -- -106.00 -37.00 150.00 140 90 \w -174.00-126.00 0.50 0.45 -- -106.00 -99.00 90.00 96 91 \w -173.00-121.00 0.50 0.45 -- -106.00-125.00 -60.00 104 92 \w -175.00 -84.00 0.50 0.45 -- -106.00 -37.00-180.00 182 93 \w -135.00-109.00 0.50 0.45 -- -106.00 77.00-150.00 52 94 \w -127.00-102.00 0.50 0.45 -- -106.00 86.00-176.63 50 95 \w -128.00 -84.00 0.50 0.45 -- -106.00 141.00-149.65 88 96 \w -123.00 -98.00 0.50 0.45 -- -106.00 78.00 -99.45 50 97 \w -160.00-135.00 0.50 0.45 -- -106.00 -19.00-150.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at offset/far, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0223095000 _diffrn_orient_matrix_UB_12 -0.0796545000 _diffrn_orient_matrix_UB_13 -0.0234805000 _diffrn_orient_matrix_UB_21 -0.0860531000 _diffrn_orient_matrix_UB_22 0.0018940000 _diffrn_orient_matrix_UB_23 0.0612462000 _diffrn_orient_matrix_UB_31 -0.0681674000 _diffrn_orient_matrix_UB_32 0.0490058000 _diffrn_orient_matrix_UB_33 -0.0416773000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0743 _diffrn_reflns_av_unetI/netI 0.0436 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 115522 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.483 _diffrn_reflns_theta_min 3.476 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.715 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85750 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'translucent light colourless' _exptl_crystal_density_diffrn 1.369 _exptl_crystal_description block _exptl_crystal_F_000 1992 _exptl_crystal_size_max 0.262 _exptl_crystal_size_mid 0.221 _exptl_crystal_size_min 0.159 _refine_diff_density_max 0.322 _refine_diff_density_min -1.031 _refine_diff_density_rms 0.062 _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 1307 _refine_ls_number_reflns 18886 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0644 _refine_ls_R_factor_gt 0.0576 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+3.0901P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1614 _refine_ls_wR_factor_ref 0.1683 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16252 _reflns_number_total 18886 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob00408f2.cif _cod_data_source_block naphtho _cod_depositor_comments 'Adding full bibliography for 7159882--7159883.cif.' _cod_database_code 7159883 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C30 H30 B O N Cl' _chemical_oxdiff_usercomment CH2CL2/hexane _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 98.92 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H,H,H) groups 2. Uiso/Uaniso restraints and constraints Cl14 \\sim Cl4 \\sim Cl3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 Cl0A \\sim Cl1 \\sim Cl2 \\sim Cl1A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(Cl4) \\sim Ueq, Uanis(Cl14) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(Cl1) \\sim Ueq, Uanis(Cl0A) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 3. Others Sof(H12C)=Sof(H12D)=Sof(H12G)=Sof(H12H)=Sof(Cl1A)=Sof(Cl0A)=Sof(Cl14)=1-FVAR(1) Sof(Cl1)=Sof(Cl2)=Sof(Cl4)=Sof(H12A)=Sof(H12B)=Sof(H12E)=Sof(H12F)=FVAR(1) 4.a Ternary CH refined with riding coordinates: C61(H61), C1(H1) 4.b Secondary CH2 refined with riding coordinates: C121(H12A,H12B), C121(H12C,H12D), C122(H12E,H12F), C122(H12G,H12H) 4.c Aromatic/amide H refined with riding coordinates: C33(H33), C56(H56), C120(H120), C105(H105), C65(H65), C93(H93), C81(H81), C11(H11), C77(H77), C79(H79), C45(H45), C66(H66), C13(H13), C21(H21), C17(H17), C19(H19), C42(H42), C7(H7), C57(H57), C18(H18), C36(H36), C78(H78), C67(H67), C90(H90), C12(H12), C73(H73), C41(H41), C6(H6), C5(H5), C89(H89), C119(H119), C37(H37), C60(H60), C108(H108), C116(H116), C96(H96), C24(H24), C118(H118), C39(H39), C84(H84), C38(H38), C72(H72), C87(H87), C101(H101), C97(H97), C71(H71), C99(H99), C114(H114), C30(H30), C48(H48), C113(H113), C27(H27), C117(H117), C58(H58), C86(H86), C29(H29), C85(H85), C111(H111), C110(H110), C109(H109), C54(H54), C25(H25), C102(H102), C98(H98), C59(H59), C49(H49), C26(H26), C50(H50), C51(H51), C53(H53) ; _shelx_res_file ; TITL naphtho_a.res in P-1 naphtho.res created by SHELXL-2018/3 at 12:16:11 on 02-Aug-2022 REM Old TITL naphtho in P-1 REM SHELXT solution in P-1: R1 0.180, Rweak 0.005, Alpha 0.037 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C120 B4 N2 O13 Cl3 CELL 1.54184 14.3033 16.7148 20.3372 87.393 77.102 80.178 ZERR 4 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H B Cl N O UNIT 244 152 4 8 4 24 SIMU 0.04 0.08 1.7 Cl14 Cl4 Cl3 SIMU 0.04 0.08 1.7 Cl0A Cl1 Cl2 Cl1A ISOR Cl4 Cl14 Cl3 ISOR Cl1 Cl0A Cl2 Cl1A L.S. 17 PLAN 20 TEMP -150.15 BOND list 4 fmap 2 53 ACTA REM REM REM WGHT 0.088200 3.090100 FVAR 0.23698 0.38607 PART 1 CL1 4 -0.162535 0.772710 0.383684 21.00000 0.04382 0.04110 = 0.03369 0.00745 -0.01650 -0.00557 PART 0 CL3 4 1.126820 0.732637 0.126325 11.00000 0.08967 0.07479 = 0.05334 0.00263 -0.02149 -0.01548 PART 1 CL2 4 -0.156341 0.882858 0.267383 21.00000 0.04617 0.07951 = 0.03699 0.02255 -0.01631 -0.01981 PART 0 PART 3 CL4 4 1.109490 0.622277 0.238920 21.00000 0.03958 0.09351 = 0.05333 0.04051 -0.01692 -0.01733 PART 0 O7 6 0.814159 0.385709 0.180241 11.00000 0.02120 0.01935 = 0.02216 0.00514 -0.00397 -0.00314 O9 6 0.777178 0.423481 0.297602 11.00000 0.01979 0.02183 = 0.02170 0.00522 -0.00314 -0.00421 O3 6 0.213823 1.063799 0.202533 11.00000 0.01949 0.02252 = 0.02135 0.00385 -0.00305 -0.00454 O2 6 0.188887 1.099595 0.319767 11.00000 0.02075 0.01864 = 0.02190 0.00507 -0.00302 -0.00389 O8 6 0.659658 0.470771 0.229301 11.00000 0.01883 0.02414 = 0.02564 0.00525 -0.00514 -0.00319 O1 6 0.333964 1.006232 0.266339 11.00000 0.01808 0.02352 = 0.02570 0.00485 -0.00385 -0.00312 O5 6 -0.096182 1.227485 0.380455 11.00000 0.02021 0.02248 = 0.02773 0.00454 -0.00373 -0.00054 O10 6 1.106673 0.271485 0.123320 11.00000 0.02047 0.02509 = 0.02829 0.00435 -0.00422 -0.00066 O12 6 0.707346 0.530722 0.483977 11.00000 0.02846 0.02895 = 0.02625 -0.00272 -0.00587 -0.00105 O6 6 0.268360 0.955395 0.017876 11.00000 0.03216 0.03010 = 0.02488 -0.00219 -0.00749 0.00165 O4 6 0.531243 0.866311 0.367475 11.00000 0.02519 0.03832 = 0.03246 0.01191 -0.00834 -0.00050 O11 6 0.462064 0.594356 0.120928 11.00000 0.02431 0.04102 = 0.03659 0.01739 -0.01072 -0.00358 N2 5 0.806608 0.527415 0.206954 11.00000 0.01894 0.01993 = 0.02420 0.00310 -0.00267 -0.00156 N1 5 0.179935 0.961278 0.293922 11.00000 0.01911 0.01878 = 0.02429 0.00226 -0.00240 -0.00204 C75 1 0.703411 0.398951 0.344983 11.00000 0.01986 0.02110 = 0.02312 0.00630 -0.00322 -0.00071 C14 1 0.352672 1.132335 0.166818 11.00000 0.02167 0.02226 = 0.02469 0.00743 -0.00449 -0.00227 C15 1 0.287285 1.085097 0.153220 11.00000 0.01880 0.02074 = 0.02285 0.00597 -0.00213 -0.00157 C9 1 0.167176 1.179298 0.302218 11.00000 0.02352 0.01916 = 0.02137 0.00320 -0.00601 -0.00487 C32 1 -0.004888 1.179667 0.365111 11.00000 0.01931 0.02437 = 0.02233 0.00171 -0.00320 -0.00113 C10 1 0.071750 1.220801 0.325655 11.00000 0.02363 0.02192 = 0.02250 0.00200 -0.00528 -0.00470 C76 1 0.686224 0.429002 0.411304 11.00000 0.02462 0.02194 = 0.02409 0.00520 -0.00448 0.00081 C16 1 0.296830 1.057089 0.086998 11.00000 0.02384 0.02224 = 0.02336 0.00460 -0.00443 0.00011 C74 1 0.645704 0.345625 0.329565 11.00000 0.02100 0.02254 = 0.02432 0.00714 -0.00488 -0.00163 C80 1 1.013129 0.315525 0.138895 11.00000 0.01891 0.02588 = 0.02378 0.00054 -0.00396 -0.00048 C33 1 -0.008865 1.103683 0.391556 11.00000 0.01993 0.02297 = 0.02521 0.00304 -0.00260 -0.00240 AFIX 43 H33 2 0.044047 1.060117 0.388663 11.00000 -1.20000 AFIX 0 C64 1 0.939968 0.270903 0.178036 11.00000 0.02327 0.02248 = 0.02345 0.00153 -0.00643 -0.00389 C69 1 0.606994 0.427808 0.200755 11.00000 0.01810 0.03113 = 0.02367 0.00607 -0.00331 -0.00774 C56 1 0.181499 0.934405 0.357606 11.00000 0.02332 0.02254 = 0.02578 0.00441 -0.00311 -0.00249 AFIX 43 H56 2 0.209370 0.963398 0.385320 11.00000 -1.20000 AFIX 0 C104 1 0.750000 0.479208 0.430118 11.00000 0.02857 0.02281 = 0.02048 0.00276 -0.00440 -0.00055 C34 1 -0.108246 1.101997 0.424628 11.00000 0.02041 0.02582 = 0.02297 0.00302 -0.00440 -0.00247 C8 1 0.238629 1.219078 0.262539 11.00000 0.02367 0.02269 = 0.02294 0.00304 -0.00625 -0.00702 C91 1 1.164480 0.322692 0.087424 11.00000 0.02178 0.03039 = 0.02471 0.00373 -0.00490 -0.00333 C43 1 -0.157593 1.179018 0.416373 11.00000 0.02217 0.02760 = 0.02302 0.00437 -0.00440 -0.00317 C62 1 0.773259 0.263112 0.237246 11.00000 0.02469 0.02299 = 0.02206 0.00251 -0.00650 -0.00676 C82 1 1.110769 0.397957 0.079488 11.00000 0.02238 0.02749 = 0.02426 0.00320 -0.00321 -0.00303 C120 1 0.810627 0.552135 0.142259 11.00000 0.02246 0.02480 = 0.02526 0.00530 -0.00359 -0.00346 AFIX 43 H120 2 0.791625 0.519205 0.112337 11.00000 -1.20000 AFIX 0 C63 1 0.841625 0.307032 0.198940 11.00000 0.02274 0.01945 = 0.02141 0.00329 -0.00583 -0.00452 C105 1 0.845243 0.486711 0.407552 11.00000 0.02861 0.02304 = 0.02337 0.00359 -0.00593 -0.00244 AFIX 43 H105 2 0.890209 0.457745 0.371447 11.00000 -1.20000 AFIX 0 C68 1 0.613234 0.344038 0.211067 11.00000 0.02040 0.03139 = 0.02475 0.00762 -0.00463 -0.00812 C61 1 0.666659 0.299352 0.262792 11.00000 0.02236 0.02462 = 0.02592 0.00741 -0.00672 -0.00975 AFIX 13 H61 2 0.634163 0.250684 0.275330 11.00000 -1.20000 AFIX 0 C44 1 0.229070 1.009578 0.070601 11.00000 0.03050 0.02329 = 0.02069 0.00353 -0.00637 0.00000 C65 1 0.967780 0.189869 0.196382 11.00000 0.02737 0.02299 = 0.02830 -0.00013 -0.00747 -0.00144 AFIX 43 H65 2 1.033914 0.164972 0.183196 11.00000 -1.20000 AFIX 0 C93 1 0.574144 0.616008 0.177677 11.00000 0.02214 0.03019 = 0.02756 0.00979 -0.00182 0.00171 AFIX 43 H93 2 0.623207 0.607071 0.203144 11.00000 -1.20000 AFIX 0 C106 1 0.864604 0.546407 0.448509 11.00000 0.03406 0.02268 = 0.02358 0.00436 -0.00951 -0.00344 C2 1 0.395755 1.126050 0.282457 11.00000 0.02013 0.03120 = 0.02361 0.00643 -0.00283 -0.00775 C81 1 1.012511 0.392068 0.112574 11.00000 0.02091 0.02390 = 0.02875 0.00251 -0.00151 -0.00159 AFIX 43 H81 2 0.957428 0.433620 0.115584 11.00000 -1.20000 AFIX 0 C11 1 0.049800 1.303094 0.308458 11.00000 0.02971 0.02159 = 0.02738 0.00124 -0.00428 -0.00155 AFIX 43 H11 2 -0.014519 1.331519 0.323161 11.00000 -1.20000 AFIX 0 C77 1 0.605565 0.411483 0.459538 11.00000 0.02863 0.02677 = 0.02345 0.00460 -0.00192 0.00060 AFIX 43 H77 2 0.593397 0.431925 0.504007 11.00000 -1.20000 AFIX 0 C46 1 0.109159 0.947063 0.054489 11.00000 0.03705 0.02363 = 0.02428 0.00596 -0.01179 -0.00481 C4 1 0.458434 0.994853 0.328000 11.00000 0.01859 0.03459 = 0.02586 0.00811 -0.00226 -0.00402 C40 1 -0.262680 1.064620 0.483111 11.00000 0.02299 0.03649 = 0.02233 0.00508 -0.00402 -0.00742 C3 1 0.394017 1.043103 0.292618 11.00000 0.01804 0.02932 = 0.02358 0.00641 -0.00183 -0.00590 C79 1 0.564675 0.331090 0.378853 11.00000 0.02115 0.02675 = 0.03025 0.00752 -0.00517 -0.00517 AFIX 43 H79 2 0.523057 0.297355 0.368196 11.00000 -1.20000 AFIX 0 C45 1 0.132806 1.006541 0.093873 11.00000 0.03023 0.02161 = 0.02343 0.00242 -0.00662 -0.00364 AFIX 43 H45 2 0.089608 1.037848 0.129403 11.00000 -1.20000 AFIX 0 C66 1 0.900201 0.145752 0.233407 11.00000 0.03466 0.02097 = 0.03028 0.00367 -0.00860 -0.00333 AFIX 43 H66 2 0.919666 0.090672 0.244972 11.00000 -1.20000 AFIX 0 C107 1 0.948357 0.580699 0.451063 11.00000 0.03689 0.02559 = 0.02479 0.00685 -0.01214 -0.00574 C20 1 0.460778 0.907394 0.334455 11.00000 0.01882 0.03362 = 0.02696 0.01097 -0.00245 0.00272 C115 1 0.778123 0.571321 0.493776 11.00000 0.03355 0.02609 = 0.02578 0.00119 -0.00896 -0.00153 C35 1 -0.160101 1.041501 0.459922 11.00000 0.02490 0.02849 = 0.02209 0.00275 -0.00453 -0.00594 C13 1 0.214300 1.301323 0.247453 11.00000 0.03201 0.02407 = 0.02533 0.00510 -0.00545 -0.01082 AFIX 43 H13 2 0.262629 1.329080 0.221048 11.00000 -1.20000 AFIX 0 C21 1 0.411281 0.854093 0.314607 11.00000 0.02099 0.03003 = 0.02943 0.00883 -0.00212 0.00034 AFIX 43 H21 2 0.359992 0.866993 0.291254 11.00000 -1.20000 AFIX 0 C1 1 0.341937 1.176175 0.233255 11.00000 0.02187 0.02449 = 0.02601 0.00687 -0.00487 -0.00896 AFIX 13 H1 2 0.379374 1.221856 0.219737 11.00000 -1.20000 AFIX 0 C17 1 0.376416 1.072011 0.036482 11.00000 0.02928 0.02775 = 0.02265 0.00445 -0.00234 -0.00029 AFIX 43 H17 2 0.382533 1.054273 -0.008229 11.00000 -1.20000 AFIX 0 C19 1 0.433167 1.142484 0.115431 11.00000 0.02204 0.02763 = 0.02945 0.00920 -0.00377 -0.00463 AFIX 43 H19 2 0.480549 1.171038 0.124990 11.00000 -1.20000 AFIX 0 C88 1 1.261326 0.442563 0.021433 11.00000 0.02540 0.04006 = 0.02281 0.00489 -0.00441 -0.00973 C70 1 0.541889 0.470527 0.163420 11.00000 0.01892 0.03625 = 0.02742 0.01095 -0.00397 -0.00690 C42 1 -0.257662 1.204157 0.442077 11.00000 0.02296 0.03169 = 0.03166 0.00533 -0.00502 0.00226 AFIX 43 H42 2 -0.288284 1.258503 0.437169 11.00000 -1.20000 AFIX 0 C7 1 0.456516 1.161949 0.312448 11.00000 0.02790 0.03469 = 0.03222 0.00879 -0.00780 -0.01425 AFIX 43 H7 2 0.456431 1.218734 0.307283 11.00000 -1.20000 AFIX 0 C57 1 0.143594 0.865936 0.383221 11.00000 0.02929 0.02439 = 0.02975 0.00655 -0.00142 -0.00323 AFIX 43 H57 2 0.145802 0.847797 0.427885 11.00000 -1.20000 AFIX 0 C18 1 0.446126 1.112264 0.051002 11.00000 0.02601 0.03096 = 0.02767 0.00958 0.00188 -0.00115 AFIX 43 H18 2 0.502109 1.119135 0.017342 11.00000 -1.20000 AFIX 0 C83 1 1.158177 0.461062 0.044649 11.00000 0.02618 0.03000 = 0.02729 0.00256 -0.00336 -0.00611 C55 1 0.194120 0.917722 0.009407 11.00000 0.03818 0.02738 = 0.02554 0.00155 -0.01194 -0.00180 C36 1 -0.115435 0.962308 0.473886 11.00000 0.02835 0.02903 = 0.02975 0.00492 -0.00366 -0.00559 AFIX 43 H36 2 -0.047031 0.947007 0.459343 11.00000 -1.20000 AFIX 0 C92 1 0.531309 0.558491 0.156750 11.00000 0.01892 0.03836 = 0.02850 0.01161 -0.00490 -0.00312 C78 1 0.543376 0.364474 0.442751 11.00000 0.02234 0.03037 = 0.02829 0.00937 0.00035 -0.00171 AFIX 43 H78 2 0.486693 0.355219 0.474732 11.00000 -1.20000 AFIX 0 C67 1 0.803875 0.182330 0.253565 11.00000 0.03178 0.02333 = 0.02554 0.00525 -0.00646 -0.00960 AFIX 43 H67 2 0.757769 0.151754 0.279014 11.00000 -1.20000 AFIX 0 C90 1 1.265141 0.301948 0.061491 11.00000 0.02172 0.03637 = 0.03282 0.00723 -0.00531 0.00199 AFIX 43 H90 2 1.299023 0.248643 0.066043 11.00000 -1.20000 AFIX 0 C94 1 0.531784 0.692592 0.154310 11.00000 0.02311 0.03447 = 0.02826 0.01238 0.00052 0.00233 C12 1 0.120701 1.343333 0.270348 11.00000 0.03664 0.01988 = 0.03070 0.00377 -0.00689 -0.00442 AFIX 43 H12 2 0.105487 1.399357 0.259892 11.00000 -1.20000 AFIX 0 C73 1 0.561142 0.301996 0.178043 11.00000 0.03021 0.03437 = 0.03225 0.00970 -0.00966 -0.01478 AFIX 43 H73 2 0.567504 0.244623 0.182624 11.00000 -1.20000 AFIX 0 C31 1 0.523877 0.785185 0.366224 11.00000 0.03003 0.03223 = 0.03071 0.01143 -0.00278 0.00176 C41 1 -0.308432 1.146300 0.474450 11.00000 0.01977 0.04055 = 0.02955 0.00588 -0.00361 -0.00136 AFIX 43 H41 2 -0.376400 1.160750 0.491807 11.00000 -1.20000 AFIX 0 C23 1 0.431086 0.695014 0.328219 11.00000 0.02643 0.03031 = 0.02884 0.00993 0.00566 0.00296 C47 1 0.022608 0.916286 0.053364 11.00000 0.04298 0.02694 = 0.02755 0.01035 -0.01635 -0.01089 C6 1 0.517527 1.116222 0.349932 11.00000 0.02867 0.04453 = 0.03613 0.00801 -0.01316 -0.01620 AFIX 43 H6 2 0.557261 1.141904 0.371126 11.00000 -1.20000 AFIX 0 C5 1 0.519808 1.033032 0.356063 11.00000 0.02331 0.04317 = 0.03272 0.01239 -0.00918 -0.00852 AFIX 43 H5 2 0.563752 1.001509 0.379694 11.00000 -1.20000 AFIX 0 C89 1 1.311641 0.362455 0.029416 11.00000 0.01925 0.04843 = 0.02997 0.00801 -0.00409 -0.00286 AFIX 43 H89 2 1.379811 0.350852 0.011808 11.00000 -1.20000 AFIX 0 C119 1 0.841688 0.624101 0.118611 11.00000 0.02905 0.02561 = 0.02952 0.00805 -0.00138 -0.00352 AFIX 43 H119 2 0.844219 0.640396 0.072968 11.00000 -1.20000 AFIX 0 C37 1 -0.170058 0.907227 0.508315 11.00000 0.03846 0.02960 = 0.03155 0.00623 -0.00657 -0.00887 AFIX 43 H37 2 -0.139058 0.854554 0.518186 11.00000 -1.20000 AFIX 0 C60 1 0.141097 0.920384 0.254499 11.00000 0.04002 0.02829 = 0.03184 0.00641 -0.01267 -0.01190 AFIX 43 H60 2 0.140873 0.938811 0.209643 11.00000 -1.20000 AFIX 0 C103 1 0.463283 0.675834 0.121164 11.00000 0.02378 0.04058 = 0.03182 0.01438 -0.00264 -0.00104 C22 1 0.450465 0.774578 0.335297 11.00000 0.02353 0.03234 = 0.02739 0.00983 0.00101 0.00240 C108 1 1.040474 0.555770 0.408829 11.00000 0.03774 0.03541 = 0.02854 0.00620 -0.00922 -0.01042 AFIX 43 H108 2 1.048578 0.514964 0.376066 11.00000 -1.20000 AFIX 0 C116 1 0.831662 0.574108 0.249467 11.00000 0.03981 0.02694 = 0.02948 0.00584 -0.01067 -0.01070 AFIX 43 H116 2 0.827761 0.557133 0.295080 11.00000 -1.20000 AFIX 0 C112 1 0.936500 0.641839 0.500311 11.00000 0.04467 0.02818 = 0.03067 0.00547 -0.01640 -0.00808 C95 1 0.545747 0.773685 0.160279 11.00000 0.02536 0.03336 = 0.02949 0.01259 0.00507 0.00449 C96 1 0.616431 0.794865 0.191901 11.00000 0.02890 0.02923 = 0.03608 0.00981 0.00362 0.00333 AFIX 43 H96 2 0.657217 0.753511 0.210713 11.00000 -1.20000 AFIX 0 C24 1 0.357681 0.678538 0.297596 11.00000 0.02628 0.03081 = 0.03894 0.00894 0.00191 0.00296 AFIX 43 H24 2 0.317680 0.721939 0.280293 11.00000 -1.20000 AFIX 0 C118 1 0.868924 0.671872 0.162132 11.00000 0.04041 0.02425 = 0.04314 0.00871 -0.00752 -0.01156 AFIX 43 H118 2 0.891264 0.721256 0.146834 11.00000 -1.20000 AFIX 0 C39 1 -0.316659 1.005182 0.516394 11.00000 0.02508 0.04378 = 0.02757 0.00525 -0.00332 -0.01221 AFIX 43 H39 2 -0.385360 1.018692 0.530255 11.00000 -1.20000 AFIX 0 C28 1 0.491549 0.629352 0.353369 11.00000 0.03419 0.03421 = 0.02738 0.01044 0.00535 0.00577 C84 1 1.108728 0.538896 0.031443 11.00000 0.03172 0.03054 = 0.03835 0.00565 0.00029 -0.00557 AFIX 43 H84 2 1.040007 0.551086 0.045978 11.00000 -1.20000 AFIX 0 C38 1 -0.271784 0.928558 0.529013 11.00000 0.03730 0.03935 = 0.02894 0.00780 -0.00292 -0.01745 AFIX 43 H38 2 -0.309358 0.889814 0.551743 11.00000 -1.20000 AFIX 0 C72 1 0.499897 0.342784 0.138425 11.00000 0.03561 0.04475 = 0.03775 0.01356 -0.01711 -0.02042 AFIX 43 H72 2 0.465898 0.313233 0.115477 11.00000 -1.20000 AFIX 0 C87 1 1.310756 0.505270 -0.010737 11.00000 0.02962 0.04708 = 0.02804 0.00559 -0.00380 -0.01464 AFIX 43 H87 2 1.379647 0.494969 -0.024574 11.00000 -1.20000 AFIX 0 C100 1 0.483506 0.835800 0.132864 11.00000 0.02957 0.03561 = 0.03219 0.01494 0.00682 0.00578 C52 1 0.029841 0.854326 0.005650 11.00000 0.05870 0.03113 = 0.03461 0.00994 -0.02431 -0.01432 C101 1 0.411455 0.814852 0.101081 11.00000 0.02730 0.04606 = 0.04095 0.02356 -0.00031 0.00717 AFIX 43 H101 2 0.369156 0.857212 0.084599 11.00000 -1.20000 AFIX 0 C97 1 0.626869 0.874500 0.195765 11.00000 0.03505 0.03425 = 0.03699 0.00814 0.00618 -0.00013 AFIX 43 H97 2 0.674662 0.888144 0.217112 11.00000 -1.20000 AFIX 0 C71 1 0.488836 0.426436 0.132665 11.00000 0.02666 0.04680 = 0.03389 0.01498 -0.01330 -0.01310 AFIX 43 H71 2 0.444598 0.454325 0.107474 11.00000 -1.20000 AFIX 0 C99 1 0.496220 0.917414 0.137975 11.00000 0.03692 0.03541 = 0.03674 0.01651 0.00891 0.00850 AFIX 43 H99 2 0.455259 0.959728 0.120284 11.00000 -1.20000 AFIX 0 C114 1 0.765225 0.630790 0.543331 11.00000 0.03972 0.03488 = 0.03087 -0.00683 -0.00851 0.00070 AFIX 43 H114 2 0.704455 0.646186 0.573746 11.00000 -1.20000 AFIX 0 C30 1 0.585257 0.721430 0.390765 11.00000 0.03430 0.04765 = 0.03553 0.01350 -0.00858 0.00426 AFIX 43 H30 2 0.635710 0.731066 0.411344 11.00000 -1.20000 AFIX 0 C48 1 -0.068292 0.945450 0.095613 11.00000 0.04284 0.03822 = 0.03206 0.01154 -0.01282 -0.01486 AFIX 43 H48 2 -0.073611 0.987174 0.127081 11.00000 -1.20000 AFIX 0 C113 1 0.844547 0.665230 0.545454 11.00000 0.05144 0.03228 = 0.03400 -0.00395 -0.01551 -0.00329 AFIX 43 H113 2 0.838395 0.705978 0.577935 11.00000 -1.20000 AFIX 0 C27 1 0.474096 0.549531 0.347530 11.00000 0.04126 0.03031 = 0.03451 0.01075 0.00458 0.00642 AFIX 43 H27 2 0.513475 0.505240 0.364320 11.00000 -1.20000 AFIX 0 C117 1 0.863235 0.646809 0.228441 11.00000 0.05930 0.02840 = 0.04019 0.00355 -0.01636 -0.01820 AFIX 43 H117 2 0.880878 0.679266 0.259379 11.00000 -1.20000 AFIX 0 C58 1 0.102552 0.824281 0.343204 11.00000 0.04062 0.02567 = 0.04412 0.01062 -0.00745 -0.01366 AFIX 43 H58 2 0.075477 0.777363 0.360074 11.00000 -1.20000 AFIX 0 C86 1 1.261171 0.580581 -0.022320 11.00000 0.04257 0.04134 = 0.03298 0.00680 -0.00201 -0.01951 AFIX 43 H86 2 1.295810 0.621684 -0.043964 11.00000 -1.20000 AFIX 0 C29 1 0.567838 0.644862 0.383181 11.00000 0.03881 0.03764 = 0.03634 0.01476 -0.00549 0.00879 AFIX 43 H29 2 0.608291 0.600075 0.398425 11.00000 -1.20000 AFIX 0 C85 1 1.159057 0.596955 -0.002157 11.00000 0.04383 0.03068 = 0.04061 0.00572 -0.00132 -0.00824 AFIX 43 H85 2 1.124822 0.648418 -0.011847 11.00000 -1.20000 AFIX 0 C111 1 1.018481 0.677043 0.503870 11.00000 0.05543 0.03461 = 0.03509 0.00608 -0.02127 -0.01518 AFIX 43 H111 2 1.011746 0.718849 0.535533 11.00000 -1.20000 AFIX 0 C110 1 1.107079 0.651888 0.462535 11.00000 0.05050 0.04180 = 0.03964 0.01477 -0.02321 -0.02251 AFIX 43 H110 2 1.161281 0.676070 0.465926 11.00000 -1.20000 AFIX 0 C109 1 1.118707 0.590486 0.415004 11.00000 0.03897 0.04493 = 0.03577 0.01274 -0.01126 -0.01549 AFIX 43 H109 2 1.180898 0.572842 0.386982 11.00000 -1.20000 AFIX 0 C54 1 0.202901 0.857372 -0.038512 11.00000 0.05233 0.03311 = 0.03173 -0.00439 -0.01383 0.00084 AFIX 43 H54 2 0.262973 0.838788 -0.068701 11.00000 -1.20000 AFIX 0 C25 1 0.343412 0.600346 0.292525 11.00000 0.03317 0.03341 = 0.04313 0.00652 0.00073 -0.00310 AFIX 43 H25 2 0.293780 0.589805 0.271516 11.00000 -1.20000 AFIX 0 C102 1 0.401082 0.736284 0.093495 11.00000 0.02874 0.04751 = 0.04143 0.02282 -0.00835 -0.00146 AFIX 43 H102 2 0.354511 0.723013 0.070817 11.00000 -1.20000 AFIX 0 C98 1 0.565954 0.936435 0.167729 11.00000 0.04564 0.02846 = 0.03891 0.00999 0.01178 0.00234 AFIX 43 H98 2 0.573864 0.991498 0.169726 11.00000 -1.20000 AFIX 0 C59 1 0.101234 0.851677 0.277956 11.00000 0.05553 0.03332 = 0.04526 0.00745 -0.02026 -0.02441 AFIX 43 H59 2 0.073302 0.823656 0.249611 11.00000 -1.20000 AFIX 0 B1 3 0.232972 1.039887 0.268201 11.00000 0.01905 0.01772 = 0.02365 0.00517 -0.00415 -0.00424 C49 1 -0.149223 0.913589 0.091326 11.00000 0.04555 0.05288 = 0.04118 0.01965 -0.01720 -0.02406 AFIX 43 H49 2 -0.210450 0.934136 0.119376 11.00000 -1.20000 AFIX 0 C26 1 0.402146 0.535022 0.318391 11.00000 0.04169 0.02965 = 0.04239 0.00912 0.00665 0.00048 AFIX 43 H26 2 0.391126 0.480989 0.315323 11.00000 -1.20000 AFIX 0 B2 3 0.761238 0.444559 0.230639 11.00000 0.01950 0.02064 = 0.02332 0.00494 -0.00494 -0.00331 C50 1 -0.142181 0.850989 0.045884 11.00000 0.06236 0.05257 = 0.04786 0.02376 -0.03295 -0.03439 AFIX 43 H50 2 -0.198236 0.828522 0.044063 11.00000 -1.20000 AFIX 0 C51 1 -0.054865 0.822283 0.004250 11.00000 0.06964 0.04313 = 0.04195 0.01214 -0.03158 -0.02749 AFIX 43 H51 2 -0.051074 0.779881 -0.026274 11.00000 -1.20000 AFIX 0 C53 1 0.120554 0.826875 -0.039382 11.00000 0.06636 0.03217 = 0.03467 -0.00211 -0.02332 -0.00836 AFIX 43 H53 2 0.123717 0.785930 -0.071079 11.00000 -1.20000 AFIX 0 C121 1 -0.216168 0.869228 0.351400 11.00000 0.05953 0.08313 = 0.04242 0.01039 -0.01656 -0.02168 PART 1 AFIX 23 H12A 2 -0.286155 0.869604 0.353865 21.00000 -1.20000 H12B 2 -0.210079 0.914290 0.379296 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H12C 2 -0.227258 0.908848 0.388200 -21.00000 -1.20000 H12D 2 -0.280546 0.860320 0.345656 -21.00000 -1.20000 AFIX 0 PART 0 C122 1 1.186179 0.641696 0.157447 11.00000 0.08156 0.10212 = 0.05241 0.02736 -0.02411 -0.03060 PART 3 AFIX 23 H12E 2 1.251645 0.648249 0.162634 21.00000 -1.20000 H12F 2 1.193079 0.596256 0.126226 21.00000 -1.20000 AFIX 23 PART 0 PART 4 H12G 2 1.208994 0.602495 0.119905 -21.00000 -1.20000 H12H 2 1.244509 0.653829 0.171076 -21.00000 -1.20000 AFIX 0 PART 0 PART 2 CL1A 4 -0.154969 0.910912 0.276169 -21.00000 0.09626 0.22872 = 0.09144 0.07200 -0.03826 -0.09446 CL0A 4 -0.153886 0.778813 0.374673 -21.00000 0.08137 0.08571 = 0.06210 -0.01708 -0.00671 -0.03057 PART 0 PART 4 CL14 4 1.119192 0.595213 0.224224 -21.00000 0.10843 0.25350 = 0.12999 0.10337 -0.03900 -0.09520 HKLF 4 REM naphtho_a.res in P-1 REM wR2 = 0.1683, GooF = S = 1.037, Restrained GooF = 1.036 for all data REM R1 = 0.0576 for 16252 Fo > 4sig(Fo) and 0.0644 for all 18886 data REM 1307 parameters refined using 60 restraints END WGHT 0.0882 3.0907 REM Highest difference peak 0.322, deepest hole -1.031, 1-sigma level 0.062 Q1 1 1.1447 0.6992 0.1631 11.00000 0.05 0.32 Q2 1 0.3236 1.1153 0.1542 11.00000 0.05 0.29 Q3 1 -0.1563 0.8009 0.3210 11.00000 0.05 0.29 Q4 1 0.4077 1.0999 0.0414 11.00000 0.05 0.26 Q5 1 0.5414 0.9165 0.3824 11.00000 0.05 0.26 Q6 1 0.2645 1.0355 0.0747 11.00000 0.05 0.26 Q7 1 0.5270 0.6544 0.3658 11.00000 0.05 0.25 Q8 1 0.4287 0.5614 0.3361 11.00000 0.05 0.25 Q9 1 0.4999 0.8824 0.1448 11.00000 0.05 0.24 Q10 1 0.0007 0.8399 -0.0004 11.00000 0.05 0.24 Q11 1 0.7248 0.4574 0.4158 11.00000 0.05 0.24 Q12 1 1.1650 0.6362 0.2393 11.00000 0.05 0.24 Q13 1 0.3967 0.6988 0.3063 11.00000 0.05 0.24 Q14 1 0.6642 0.3777 0.3355 11.00000 0.05 0.24 Q15 1 0.5020 0.5873 0.3576 11.00000 0.05 0.23 Q16 1 0.4921 0.6986 0.1357 11.00000 0.05 0.23 Q17 1 0.3744 0.6373 0.2989 11.00000 0.05 0.23 Q18 1 0.4094 0.7810 0.1186 11.00000 0.05 0.23 Q19 1 0.4288 0.8613 0.1225 11.00000 0.05 0.22 Q20 1 0.9045 0.5637 0.4420 11.00000 0.05 0.22 ; _shelx_res_checksum 35168 _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 ; _oxdiff_exptl_absorpt_empirical_full_max 3.405 _oxdiff_exptl_absorpt_empirical_full_min 0.496 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_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl -0.1625(4) 0.7727(3) 0.3837(3) 0.0387(10) Uani 0.386(16) 1 d . U P A 1 Cl3 Cl 1.12682(7) 0.73264(6) 0.12633(4) 0.0715(2) Uani 1 1 d . U . . . Cl2 Cl -0.1563(3) 0.8829(3) 0.26738(19) 0.0527(14) Uani 0.386(16) 1 d . U P A 1 Cl4 Cl 1.1095(3) 0.6223(3) 0.2389(2) 0.0616(15) Uani 0.386(16) 1 d . U P A 3 O7 O 0.81416(9) 0.38571(7) 0.18024(6) 0.0212(2) Uani 1 1 d . . . . . O9 O 0.77718(9) 0.42348(7) 0.29760(6) 0.0214(3) Uani 1 1 d . . . . . O3 O 0.21382(9) 1.06380(7) 0.20253(6) 0.0213(2) Uani 1 1 d . . . . . O2 O 0.18889(9) 1.09960(7) 0.31977(6) 0.0208(2) Uani 1 1 d . . . . . O8 O 0.65966(9) 0.47077(8) 0.22930(6) 0.0230(3) Uani 1 1 d . . . . . O1 O 0.33396(9) 1.00623(7) 0.26634(6) 0.0228(3) Uani 1 1 d . . . . . O5 O -0.09618(9) 1.22749(8) 0.38046(6) 0.0242(3) Uani 1 1 d . . . . . O10 O 1.10667(9) 0.27148(8) 0.12332(6) 0.0253(3) Uani 1 1 d . . . . . O12 O 0.70735(10) 0.53072(8) 0.48398(7) 0.0283(3) Uani 1 1 d . . . . . O6 O 0.26836(10) 0.95540(8) 0.01788(7) 0.0296(3) Uani 1 1 d . . . . . O4 O 0.53124(10) 0.86631(9) 0.36748(7) 0.0326(3) Uani 1 1 d . . . . . O11 O 0.46206(10) 0.59436(9) 0.12093(7) 0.0341(3) Uani 1 1 d . . . . . N2 N 0.80661(10) 0.52741(9) 0.20695(7) 0.0217(3) Uani 1 1 d . . . . . N1 N 0.17993(10) 0.96128(9) 0.29392(7) 0.0213(3) Uani 1 1 d . . . . . C75 C 0.70341(13) 0.39895(11) 0.34498(9) 0.0221(3) Uani 1 1 d . . . . . C14 C 0.35267(13) 1.13234(11) 0.16682(9) 0.0234(4) Uani 1 1 d . . . . . C15 C 0.28729(12) 1.08510(10) 0.15322(9) 0.0216(3) Uani 1 1 d . . . . . C9 C 0.16718(13) 1.17930(10) 0.30222(9) 0.0211(3) Uani 1 1 d . . . . . C32 C -0.00489(13) 1.17967(11) 0.36511(9) 0.0226(3) Uani 1 1 d . . . . . C10 C 0.07175(13) 1.22080(11) 0.32565(9) 0.0226(3) Uani 1 1 d . . . . . C76 C 0.68622(13) 0.42900(11) 0.41130(9) 0.0244(4) Uani 1 1 d . . . . . C16 C 0.29683(13) 1.05709(11) 0.08700(9) 0.0239(4) Uani 1 1 d . . . . . C74 C 0.64570(13) 0.34562(11) 0.32957(9) 0.0231(4) Uani 1 1 d . . . . . C80 C 1.01313(13) 0.31552(11) 0.13889(9) 0.0234(4) Uani 1 1 d . . . . . C33 C -0.00886(13) 1.10368(11) 0.39156(9) 0.0233(4) Uani 1 1 d . . . . . H33 H 0.044047 1.060117 0.388663 0.028 Uiso 1 1 calc R . . . . C64 C 0.93997(13) 0.27090(11) 0.17804(9) 0.0229(3) Uani 1 1 d . . . . . C69 C 0.60699(13) 0.42781(12) 0.20076(9) 0.0243(4) Uani 1 1 d . . . . . C56 C 0.18150(13) 0.93441(11) 0.35761(9) 0.0245(4) Uani 1 1 d . . . . . H56 H 0.209370 0.963398 0.385320 0.029 Uiso 1 1 calc R . . . . C104 C 0.75000(14) 0.47921(11) 0.43012(9) 0.0246(4) Uani 1 1 d . . . . . C34 C -0.10825(13) 1.10200(11) 0.42463(9) 0.0234(4) Uani 1 1 d . . . . . C8 C 0.23863(13) 1.21908(11) 0.26254(9) 0.0226(3) Uani 1 1 d . . . . . C91 C 1.16448(13) 0.32269(12) 0.08742(9) 0.0259(4) Uani 1 1 d . . . . . C43 C -0.15759(13) 1.17902(11) 0.41637(9) 0.0246(4) Uani 1 1 d . . . . . C62 C 0.77326(13) 0.26311(11) 0.23725(9) 0.0228(3) Uani 1 1 d . . . . . C82 C 1.11077(13) 0.39796(12) 0.07949(9) 0.0252(4) Uani 1 1 d . . . . . C120 C 0.81063(13) 0.55214(11) 0.14226(9) 0.0247(4) Uani 1 1 d . . . . . H120 H 0.791625 0.519205 0.112337 0.030 Uiso 1 1 calc R . . . . C63 C 0.84163(13) 0.30703(10) 0.19894(9) 0.0210(3) Uani 1 1 d . . . . . C105 C 0.84524(14) 0.48671(11) 0.40755(9) 0.0253(4) Uani 1 1 d . . . . . H105 H 0.890209 0.457745 0.371447 0.030 Uiso 1 1 calc R . . . . C68 C 0.61323(13) 0.34404(12) 0.21107(9) 0.0253(4) Uani 1 1 d . . . . . C61 C 0.66666(13) 0.29935(11) 0.26279(9) 0.0236(4) Uani 1 1 d . . . . . H61 H 0.634163 0.250684 0.275330 0.028 Uiso 1 1 calc R . . . . C44 C 0.22907(14) 1.00958(11) 0.07060(9) 0.0254(4) Uani 1 1 d . . . . . C65 C 0.96778(14) 0.18987(11) 0.19638(9) 0.0263(4) Uani 1 1 d . . . . . H65 H 1.033914 0.164972 0.183196 0.032 Uiso 1 1 calc R . . . . C93 C 0.57414(13) 0.61601(12) 0.17768(10) 0.0282(4) Uani 1 1 d . . . . . H93 H 0.623207 0.607071 0.203144 0.034 Uiso 1 1 calc R . . . . C106 C 0.86460(14) 0.54641(11) 0.44851(9) 0.0266(4) Uani 1 1 d . . . . . C2 C 0.39576(13) 1.12605(12) 0.28246(9) 0.0251(4) Uani 1 1 d . . . . . C81 C 1.01251(13) 0.39207(11) 0.11257(9) 0.0255(4) Uani 1 1 d . . . . . H81 H 0.957428 0.433620 0.115584 0.031 Uiso 1 1 calc R . . . . C11 C 0.04980(14) 1.30309(11) 0.30846(9) 0.0269(4) Uani 1 1 d . . . . . H11 H -0.014519 1.331519 0.323161 0.032 Uiso 1 1 calc R . . . . C77 C 0.60556(14) 0.41148(12) 0.45954(9) 0.0277(4) Uani 1 1 d . . . . . H77 H 0.593397 0.431925 0.504007 0.033 Uiso 1 1 calc R . . . . C46 C 0.10916(15) 0.94706(11) 0.05449(9) 0.0277(4) Uani 1 1 d . . . . . C4 C 0.45843(13) 0.99485(12) 0.32800(9) 0.0271(4) Uani 1 1 d . . . . . C40 C -0.26268(14) 1.06462(13) 0.48311(9) 0.0273(4) Uani 1 1 d . . . . . C3 C 0.39402(13) 1.04310(12) 0.29262(9) 0.0241(4) Uani 1 1 d . . . . . C79 C 0.56467(13) 0.33109(11) 0.37885(10) 0.0262(4) Uani 1 1 d . . . . . H79 H 0.523057 0.297355 0.368196 0.031 Uiso 1 1 calc R . . . . C45 C 0.13281(14) 1.00654(11) 0.09387(9) 0.0251(4) Uani 1 1 d . . . . . H45 H 0.089608 1.037848 0.129403 0.030 Uiso 1 1 calc R . . . . C66 C 0.90020(15) 0.14575(11) 0.23341(10) 0.0287(4) Uani 1 1 d . . . . . H66 H 0.919666 0.090672 0.244972 0.034 Uiso 1 1 calc R . . . . C107 C 0.94836(15) 0.58070(12) 0.45106(9) 0.0284(4) Uani 1 1 d . . . . . C20 C 0.46078(13) 0.90739(12) 0.33446(9) 0.0281(4) Uani 1 1 d . . . . . C115 C 0.77812(15) 0.57132(12) 0.49378(10) 0.0285(4) Uani 1 1 d . . . . . C35 C -0.16010(14) 1.04150(12) 0.45992(9) 0.0252(4) Uani 1 1 d . . . . . C13 C 0.21430(14) 1.30132(11) 0.24745(9) 0.0267(4) Uani 1 1 d . . . . . H13 H 0.262629 1.329080 0.221048 0.032 Uiso 1 1 calc R . . . . C21 C 0.41128(13) 0.85409(12) 0.31461(10) 0.0282(4) Uani 1 1 d . . . . . H21 H 0.359992 0.866993 0.291254 0.034 Uiso 1 1 calc R . . . . C1 C 0.34194(13) 1.17618(11) 0.23325(9) 0.0238(4) Uani 1 1 d . . . . . H1 H 0.379374 1.221856 0.219737 0.029 Uiso 1 1 calc R . . . . C17 C 0.37642(14) 1.07201(12) 0.03648(9) 0.0278(4) Uani 1 1 d . . . . . H17 H 0.382533 1.054273 -0.008229 0.033 Uiso 1 1 calc R . . . . C19 C 0.43317(13) 1.14248(12) 0.11543(10) 0.0269(4) Uani 1 1 d . . . . . H19 H 0.480549 1.171038 0.124990 0.032 Uiso 1 1 calc R . . . . C88 C 1.26133(14) 0.44256(13) 0.02143(9) 0.0292(4) Uani 1 1 d . . . . . C70 C 0.54189(13) 0.47053(12) 0.16342(9) 0.0278(4) Uani 1 1 d . . . . . C42 C -0.25766(14) 1.20416(12) 0.44208(10) 0.0299(4) Uani 1 1 d . . . . . H42 H -0.288284 1.258503 0.437169 0.036 Uiso 1 1 calc R . . . . C7 C 0.45652(14) 1.16195(13) 0.31245(10) 0.0306(4) Uani 1 1 d . . . . . H7 H 0.456431 1.218734 0.307283 0.037 Uiso 1 1 calc R . . . . C57 C 0.14359(14) 0.86594(12) 0.38322(10) 0.0290(4) Uani 1 1 d . . . . . H57 H 0.145802 0.847797 0.427885 0.035 Uiso 1 1 calc R . . . . C18 C 0.44613(14) 1.11226(12) 0.05100(10) 0.0302(4) Uani 1 1 d . . . . . H18 H 0.502109 1.119135 0.017342 0.036 Uiso 1 1 calc R . . . . C83 C 1.15818(14) 0.46106(12) 0.04465(10) 0.0281(4) Uani 1 1 d . . . . . C55 C 0.19412(15) 0.91772(12) 0.00941(10) 0.0301(4) Uani 1 1 d . . . . . C36 C -0.11544(15) 0.96231(12) 0.47389(10) 0.0295(4) Uani 1 1 d . . . . . H36 H -0.047031 0.947007 0.459343 0.035 Uiso 1 1 calc R . . . . C92 C 0.53131(13) 0.55849(13) 0.15675(10) 0.0292(4) Uani 1 1 d . . . . . C78 C 0.54338(14) 0.36447(12) 0.44275(10) 0.0286(4) Uani 1 1 d . . . . . H78 H 0.486693 0.355219 0.474732 0.034 Uiso 1 1 calc R . . . . C67 C 0.80387(14) 0.18233(11) 0.25356(9) 0.0264(4) Uani 1 1 d . . . . . H67 H 0.757769 0.151754 0.279014 0.032 Uiso 1 1 calc R . . . . C90 C 1.26514(14) 0.30195(13) 0.06149(10) 0.0315(4) Uani 1 1 d . . . . . H90 H 1.299023 0.248643 0.066043 0.038 Uiso 1 1 calc R . . . . C94 C 0.53178(14) 0.69259(13) 0.15431(10) 0.0308(4) Uani 1 1 d . . . . . C12 C 0.12070(15) 1.34333(11) 0.27035(10) 0.0293(4) Uani 1 1 d . . . . . H12 H 0.105487 1.399357 0.259892 0.035 Uiso 1 1 calc R . . . . C73 C 0.56114(15) 0.30200(13) 0.17804(10) 0.0310(4) Uani 1 1 d . . . . . H73 H 0.567504 0.244623 0.182624 0.037 Uiso 1 1 calc R . . . . C31 C 0.52388(15) 0.78518(13) 0.36622(10) 0.0328(4) Uani 1 1 d . . . . . C41 C -0.30843(14) 1.14630(13) 0.47445(10) 0.0309(4) Uani 1 1 d . . . . . H41 H -0.376400 1.160750 0.491807 0.037 Uiso 1 1 calc R . . . . C23 C 0.43109(14) 0.69501(12) 0.32822(10) 0.0316(4) Uani 1 1 d . . . . . C47 C 0.02261(16) 0.91629(12) 0.05336(10) 0.0308(4) Uani 1 1 d . . . . . C6 C 0.51753(15) 1.11622(14) 0.34993(11) 0.0345(4) Uani 1 1 d . . . . . H6 H 0.557261 1.141904 0.371126 0.041 Uiso 1 1 calc R . . . . C5 C 0.51981(14) 1.03303(13) 0.35606(10) 0.0326(4) Uani 1 1 d . . . . . H5 H 0.563752 1.001509 0.379694 0.039 Uiso 1 1 calc R . . . . C89 C 1.31164(14) 0.36245(14) 0.02942(10) 0.0333(4) Uani 1 1 d . . . . . H89 H 1.379811 0.350852 0.011808 0.040 Uiso 1 1 calc R . . . . C119 C 0.84169(14) 0.62410(12) 0.11861(10) 0.0292(4) Uani 1 1 d . . . . . H119 H 0.844219 0.640396 0.072968 0.035 Uiso 1 1 calc R . . . . C37 C -0.17006(16) 0.90723(13) 0.50831(10) 0.0332(4) Uani 1 1 d . . . . . H37 H -0.139058 0.854554 0.518186 0.040 Uiso 1 1 calc R . . . . C60 C 0.14110(16) 0.92038(12) 0.25450(10) 0.0321(4) Uani 1 1 d . . . . . H60 H 0.140873 0.938811 0.209643 0.038 Uiso 1 1 calc R . . . . C103 C 0.46328(14) 0.67583(13) 0.12116(10) 0.0336(4) Uani 1 1 d . . . . . C22 C 0.45047(14) 0.77458(12) 0.33530(10) 0.0300(4) Uani 1 1 d . . . . . C108 C 1.04047(16) 0.55577(13) 0.40883(10) 0.0333(4) Uani 1 1 d . . . . . H108 H 1.048578 0.514964 0.376066 0.040 Uiso 1 1 calc R . . . . C116 C 0.83166(16) 0.57411(12) 0.24947(10) 0.0312(4) Uani 1 1 d . . . . . H116 H 0.827761 0.557133 0.295080 0.037 Uiso 1 1 calc R . . . . C112 C 0.93650(17) 0.64184(12) 0.50031(10) 0.0331(4) Uani 1 1 d . . . . . C95 C 0.54575(14) 0.77369(13) 0.16028(10) 0.0327(5) Uani 1 1 d . . . . . C96 C 0.61643(15) 0.79487(13) 0.19190(11) 0.0344(5) Uani 1 1 d . . . . . H96 H 0.657217 0.753511 0.210713 0.041 Uiso 1 1 calc R . . . . C24 C 0.35768(15) 0.67854(13) 0.29760(11) 0.0347(5) Uani 1 1 d . . . . . H24 H 0.317680 0.721939 0.280293 0.042 Uiso 1 1 calc R . . . . C118 C 0.86892(16) 0.67187(12) 0.16213(11) 0.0357(5) Uani 1 1 d . . . . . H118 H 0.891264 0.721256 0.146834 0.043 Uiso 1 1 calc R . . . . C39 C -0.31666(15) 1.00518(14) 0.51639(10) 0.0319(4) Uani 1 1 d . . . . . H39 H -0.385360 1.018692 0.530255 0.038 Uiso 1 1 calc R . . . . C28 C 0.49155(16) 0.62935(13) 0.35337(10) 0.0355(5) Uani 1 1 d . . . . . C84 C 1.10873(16) 0.53890(13) 0.03144(11) 0.0349(4) Uani 1 1 d . . . . . H84 H 1.040007 0.551086 0.045978 0.042 Uiso 1 1 calc R . . . . C38 C -0.27178(16) 0.92856(14) 0.52901(10) 0.0348(4) Uani 1 1 d . . . . . H38 H -0.309358 0.889814 0.551743 0.042 Uiso 1 1 calc R . . . . C72 C 0.49990(16) 0.34278(14) 0.13843(11) 0.0367(5) Uani 1 1 d . . . . . H72 H 0.465898 0.313233 0.115477 0.044 Uiso 1 1 calc R . . . . C87 C 1.31076(15) 0.50527(14) -0.01074(10) 0.0345(4) Uani 1 1 d . . . . . H87 H 1.379647 0.494969 -0.024574 0.041 Uiso 1 1 calc R . . . . C100 C 0.48351(15) 0.83580(13) 0.13286(10) 0.0364(5) Uani 1 1 d . . . . . C52 C 0.02984(19) 0.85433(13) 0.00565(11) 0.0387(5) Uani 1 1 d . . . . . C101 C 0.41145(15) 0.81485(15) 0.10108(11) 0.0416(6) Uani 1 1 d . . . . . H101 H 0.369156 0.857212 0.084599 0.050 Uiso 1 1 calc R . . . . C97 C 0.62687(16) 0.87450(14) 0.19576(11) 0.0386(5) Uani 1 1 d . . . . . H97 H 0.674662 0.888144 0.217112 0.046 Uiso 1 1 calc R . . . . C71 C 0.48884(15) 0.42644(14) 0.13266(10) 0.0344(5) Uani 1 1 d . . . . . H71 H 0.444598 0.454325 0.107474 0.041 Uiso 1 1 calc R . . . . C99 C 0.49622(17) 0.91741(14) 0.13798(11) 0.0413(6) Uani 1 1 d . . . . . H99 H 0.455259 0.959728 0.120284 0.050 Uiso 1 1 calc R . . . . C114 C 0.76523(17) 0.63079(13) 0.54333(11) 0.0356(5) Uani 1 1 d . . . . . H114 H 0.704455 0.646186 0.573746 0.043 Uiso 1 1 calc R . . . . C30 C 0.58526(17) 0.72143(15) 0.39077(11) 0.0408(5) Uani 1 1 d . . . . . H30 H 0.635710 0.731066 0.411344 0.049 Uiso 1 1 calc R . . . . C48 C -0.06829(17) 0.94545(14) 0.09561(11) 0.0364(5) Uani 1 1 d . . . . . H48 H -0.073611 0.987174 0.127081 0.044 Uiso 1 1 calc R . . . . C113 C 0.84455(18) 0.66523(14) 0.54545(11) 0.0386(5) Uani 1 1 d . . . . . H113 H 0.838395 0.705978 0.577935 0.046 Uiso 1 1 calc R . . . . C27 C 0.47410(17) 0.54953(13) 0.34753(11) 0.0392(5) Uani 1 1 d . . . . . H27 H 0.513475 0.505240 0.364320 0.047 Uiso 1 1 calc R . . . . C117 C 0.86324(19) 0.64681(13) 0.22844(12) 0.0406(5) Uani 1 1 d . . . . . H117 H 0.880878 0.679266 0.259379 0.049 Uiso 1 1 calc R . . . . C58 C 0.10255(16) 0.82428(13) 0.34320(12) 0.0365(5) Uani 1 1 d . . . . . H58 H 0.075477 0.777363 0.360074 0.044 Uiso 1 1 calc R . . . . C86 C 1.26117(17) 0.58058(14) -0.02232(11) 0.0387(5) Uani 1 1 d . . . . . H86 H 1.295810 0.621684 -0.043964 0.046 Uiso 1 1 calc R . . . . C29 C 0.56784(17) 0.64486(14) 0.38318(11) 0.0403(5) Uani 1 1 d . . . . . H29 H 0.608291 0.600075 0.398425 0.048 Uiso 1 1 calc R . . . . C85 C 1.15906(18) 0.59696(14) -0.00216(12) 0.0396(5) Uani 1 1 d . . . . . H85 H 1.124822 0.648418 -0.011847 0.047 Uiso 1 1 calc R . . . . C111 C 1.01848(18) 0.67704(14) 0.50387(11) 0.0392(5) Uani 1 1 d . . . . . H111 H 1.011746 0.718849 0.535533 0.047 Uiso 1 1 calc R . . . . C110 C 1.10708(18) 0.65189(14) 0.46254(12) 0.0406(5) Uani 1 1 d . . . . . H110 H 1.161281 0.676070 0.465926 0.049 Uiso 1 1 calc R . . . . C109 C 1.11871(17) 0.59049(15) 0.41500(11) 0.0388(5) Uani 1 1 d . . . . . H109 H 1.180898 0.572842 0.386982 0.047 Uiso 1 1 calc R . . . . C54 C 0.20290(18) 0.85737(14) -0.03851(11) 0.0391(5) Uani 1 1 d . . . . . H54 H 0.262973 0.838788 -0.068701 0.047 Uiso 1 1 calc R . . . . C25 C 0.34341(16) 0.60035(13) 0.29253(12) 0.0385(5) Uani 1 1 d . . . . . H25 H 0.293780 0.589805 0.271516 0.046 Uiso 1 1 calc R . . . . C102 C 0.40108(16) 0.73628(15) 0.09350(12) 0.0404(5) Uani 1 1 d . . . . . H102 H 0.354511 0.723013 0.070817 0.049 Uiso 1 1 calc R . . . . C98 C 0.56595(18) 0.93644(14) 0.16773(12) 0.0424(6) Uani 1 1 d . . . . . H98 H 0.573864 0.991498 0.169726 0.051 Uiso 1 1 calc R . . . . C59 C 0.10123(19) 0.85168(14) 0.27796(12) 0.0414(5) Uani 1 1 d . . . . . H59 H 0.073302 0.823656 0.249611 0.050 Uiso 1 1 calc R . . . . B1 B 0.23297(14) 1.03989(12) 0.26820(10) 0.0202(4) Uani 1 1 d . . . . . C49 C -0.14922(19) 0.91359(16) 0.09133(12) 0.0440(6) Uani 1 1 d . . . . . H49 H -0.210450 0.934136 0.119376 0.053 Uiso 1 1 calc R . . . . C26 C 0.40215(17) 0.53502(14) 0.31839(12) 0.0415(5) Uani 1 1 d . . . . . H26 H 0.391126 0.480989 0.315323 0.050 Uiso 1 1 calc R . . . . B2 B 0.76124(14) 0.44456(12) 0.23064(10) 0.0213(4) Uani 1 1 d . . . . . C50 C -0.1422(2) 0.85099(16) 0.04588(13) 0.0487(6) Uani 1 1 d . . . . . H50 H -0.198236 0.828522 0.044063 0.058 Uiso 1 1 calc R . . . . C51 C -0.0549(2) 0.82228(15) 0.00425(13) 0.0467(6) Uani 1 1 d . . . . . H51 H -0.051074 0.779881 -0.026274 0.056 Uiso 1 1 calc R . . . . C53 C 0.1206(2) 0.82688(14) -0.03938(12) 0.0424(5) Uani 1 1 d . . . . . H53 H 0.123717 0.785930 -0.071079 0.051 Uiso 1 1 calc R . . . . C121 C -0.2162(2) 0.8692(2) 0.35140(14) 0.0600(7) Uani 1 1 d . . . . . H12A H -0.286155 0.869604 0.353865 0.072 Uiso 0.386(16) 1 calc R . P A 1 H12B H -0.210079 0.914290 0.379296 0.072 Uiso 0.386(16) 1 calc R . P A 1 H12C H -0.227258 0.908848 0.388200 0.072 Uiso 0.614(16) 1 calc R . P A 2 H12D H -0.280546 0.860320 0.345656 0.072 Uiso 0.614(16) 1 calc R . P A 2 C122 C 1.1862(3) 0.6417(3) 0.15745(17) 0.0762(10) Uani 1 1 d . . . . . H12E H 1.251645 0.648249 0.162634 0.091 Uiso 0.386(16) 1 calc R . P A 3 H12F H 1.193079 0.596256 0.126226 0.091 Uiso 0.386(16) 1 calc R . P A 3 H12G H 1.208994 0.602495 0.119905 0.091 Uiso 0.614(16) 1 calc R . P A 4 H12H H 1.244509 0.653829 0.171076 0.091 Uiso 0.614(16) 1 calc R . P A 4 Cl1A Cl -0.1550(3) 0.9109(8) 0.2762(3) 0.130(2) Uani 0.614(16) 1 d . U P A 2 Cl0A Cl -0.1539(4) 0.7788(3) 0.3747(3) 0.0753(13) Uani 0.614(16) 1 d . U P A 2 Cl14 Cl 1.1192(5) 0.5952(8) 0.2242(5) 0.157(3) Uani 0.614(16) 1 d . U P A 4 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 Cl1 0.0438(15) 0.0411(14) 0.0337(13) 0.0075(10) -0.0165(10) -0.0056(11) Cl3 0.0897(6) 0.0748(5) 0.0533(4) 0.0026(4) -0.0215(4) -0.0155(4) Cl2 0.0462(15) 0.080(2) 0.0370(14) 0.0226(11) -0.0163(9) -0.0198(15) Cl4 0.0396(15) 0.094(3) 0.0533(17) 0.0405(13) -0.0169(9) -0.0173(14) O7 0.0212(6) 0.0193(6) 0.0222(6) 0.0051(5) -0.0040(5) -0.0031(5) O9 0.0198(6) 0.0218(6) 0.0217(6) 0.0052(5) -0.0031(5) -0.0042(5) O3 0.0195(6) 0.0225(6) 0.0214(6) 0.0039(5) -0.0030(5) -0.0045(5) O2 0.0208(6) 0.0186(6) 0.0219(6) 0.0051(5) -0.0030(5) -0.0039(5) O8 0.0188(6) 0.0241(6) 0.0256(6) 0.0052(5) -0.0051(5) -0.0032(5) O1 0.0181(6) 0.0235(6) 0.0257(6) 0.0049(5) -0.0039(5) -0.0031(5) O5 0.0202(6) 0.0225(6) 0.0277(6) 0.0045(5) -0.0037(5) -0.0005(5) O10 0.0205(6) 0.0251(6) 0.0283(6) 0.0043(5) -0.0042(5) -0.0007(5) O12 0.0285(7) 0.0290(7) 0.0263(6) -0.0027(5) -0.0059(5) -0.0010(5) O6 0.0322(7) 0.0301(7) 0.0249(6) -0.0022(5) -0.0075(5) 0.0016(6) O4 0.0252(7) 0.0383(8) 0.0325(7) 0.0119(6) -0.0083(5) -0.0005(6) O11 0.0243(7) 0.0410(8) 0.0366(7) 0.0174(6) -0.0107(6) -0.0036(6) N2 0.0189(7) 0.0199(7) 0.0242(7) 0.0031(6) -0.0027(5) -0.0016(5) N1 0.0191(7) 0.0188(7) 0.0243(7) 0.0023(6) -0.0024(5) -0.0020(5) C75 0.0199(8) 0.0211(8) 0.0231(8) 0.0063(6) -0.0032(6) -0.0007(6) C14 0.0217(8) 0.0223(8) 0.0247(8) 0.0074(7) -0.0045(7) -0.0023(7) C15 0.0188(8) 0.0207(8) 0.0228(8) 0.0060(6) -0.0021(6) -0.0016(6) C9 0.0235(8) 0.0192(8) 0.0214(8) 0.0032(6) -0.0060(6) -0.0049(6) C32 0.0193(8) 0.0244(9) 0.0223(8) 0.0017(7) -0.0032(6) -0.0011(7) C10 0.0236(9) 0.0219(8) 0.0225(8) 0.0020(6) -0.0053(7) -0.0047(7) C76 0.0246(9) 0.0219(8) 0.0241(8) 0.0052(7) -0.0045(7) 0.0008(7) C16 0.0238(9) 0.0222(8) 0.0234(8) 0.0046(7) -0.0044(7) 0.0001(7) C74 0.0210(8) 0.0225(8) 0.0243(8) 0.0071(7) -0.0049(7) -0.0016(7) C80 0.0189(8) 0.0259(9) 0.0238(8) 0.0005(7) -0.0040(6) -0.0005(7) C33 0.0199(8) 0.0230(8) 0.0252(8) 0.0030(7) -0.0026(7) -0.0024(7) C64 0.0233(9) 0.0225(8) 0.0235(8) 0.0015(7) -0.0064(7) -0.0039(7) C69 0.0181(8) 0.0311(9) 0.0237(8) 0.0061(7) -0.0033(6) -0.0077(7) C56 0.0233(8) 0.0225(8) 0.0258(9) 0.0044(7) -0.0031(7) -0.0025(7) C104 0.0286(9) 0.0228(8) 0.0205(8) 0.0028(7) -0.0044(7) -0.0006(7) C34 0.0204(8) 0.0258(9) 0.0230(8) 0.0030(7) -0.0044(7) -0.0025(7) C8 0.0237(9) 0.0227(8) 0.0229(8) 0.0030(7) -0.0063(7) -0.0070(7) C91 0.0218(9) 0.0304(9) 0.0247(9) 0.0037(7) -0.0049(7) -0.0033(7) C43 0.0222(9) 0.0276(9) 0.0230(8) 0.0044(7) -0.0044(7) -0.0032(7) C62 0.0247(9) 0.0230(9) 0.0221(8) 0.0025(7) -0.0065(7) -0.0068(7) C82 0.0224(9) 0.0275(9) 0.0243(9) 0.0032(7) -0.0032(7) -0.0030(7) C120 0.0225(8) 0.0248(9) 0.0253(9) 0.0053(7) -0.0036(7) -0.0035(7) C63 0.0227(8) 0.0195(8) 0.0214(8) 0.0033(6) -0.0058(6) -0.0045(6) C105 0.0286(9) 0.0230(8) 0.0234(8) 0.0036(7) -0.0059(7) -0.0024(7) C68 0.0204(8) 0.0314(10) 0.0248(9) 0.0076(7) -0.0046(7) -0.0081(7) C61 0.0224(8) 0.0246(9) 0.0259(9) 0.0074(7) -0.0067(7) -0.0098(7) C44 0.0305(9) 0.0233(9) 0.0207(8) 0.0035(7) -0.0064(7) 0.0000(7) C65 0.0274(9) 0.0230(9) 0.0283(9) -0.0001(7) -0.0075(7) -0.0014(7) C93 0.0221(9) 0.0302(10) 0.0276(9) 0.0098(7) -0.0018(7) 0.0017(7) C106 0.0341(10) 0.0227(9) 0.0236(8) 0.0044(7) -0.0095(7) -0.0034(7) C2 0.0201(8) 0.0312(9) 0.0236(8) 0.0064(7) -0.0028(7) -0.0078(7) C81 0.0209(8) 0.0239(9) 0.0287(9) 0.0025(7) -0.0015(7) -0.0016(7) C11 0.0297(9) 0.0216(9) 0.0274(9) 0.0012(7) -0.0043(7) -0.0016(7) C77 0.0286(9) 0.0268(9) 0.0235(9) 0.0046(7) -0.0019(7) 0.0006(7) C46 0.0370(10) 0.0236(9) 0.0243(9) 0.0060(7) -0.0118(8) -0.0048(8) C4 0.0186(8) 0.0346(10) 0.0259(9) 0.0081(7) -0.0023(7) -0.0040(7) C40 0.0230(9) 0.0365(10) 0.0223(8) 0.0051(7) -0.0040(7) -0.0074(8) C3 0.0180(8) 0.0293(9) 0.0236(8) 0.0064(7) -0.0018(6) -0.0059(7) C79 0.0211(8) 0.0268(9) 0.0303(9) 0.0075(7) -0.0052(7) -0.0052(7) C45 0.0302(9) 0.0216(8) 0.0234(8) 0.0024(7) -0.0066(7) -0.0036(7) C66 0.0347(10) 0.0210(9) 0.0303(9) 0.0037(7) -0.0086(8) -0.0033(7) C107 0.0369(10) 0.0256(9) 0.0248(9) 0.0068(7) -0.0121(8) -0.0057(8) C20 0.0188(8) 0.0336(10) 0.0270(9) 0.0110(8) -0.0024(7) 0.0027(7) C115 0.0335(10) 0.0261(9) 0.0258(9) 0.0012(7) -0.0090(7) -0.0015(8) C35 0.0249(9) 0.0285(9) 0.0221(8) 0.0027(7) -0.0045(7) -0.0059(7) C13 0.0320(10) 0.0241(9) 0.0253(9) 0.0051(7) -0.0055(7) -0.0108(7) C21 0.0210(9) 0.0300(10) 0.0294(9) 0.0088(7) -0.0021(7) 0.0003(7) C1 0.0219(8) 0.0245(9) 0.0260(9) 0.0069(7) -0.0049(7) -0.0090(7) C17 0.0293(9) 0.0277(9) 0.0226(8) 0.0044(7) -0.0023(7) -0.0003(7) C19 0.0220(9) 0.0276(9) 0.0295(9) 0.0092(7) -0.0038(7) -0.0046(7) C88 0.0254(9) 0.0401(11) 0.0228(9) 0.0049(8) -0.0044(7) -0.0097(8) C70 0.0189(8) 0.0363(10) 0.0274(9) 0.0109(8) -0.0040(7) -0.0069(7) C42 0.0230(9) 0.0317(10) 0.0317(10) 0.0053(8) -0.0050(7) 0.0023(7) C7 0.0279(9) 0.0347(10) 0.0322(10) 0.0088(8) -0.0078(8) -0.0143(8) C57 0.0293(10) 0.0244(9) 0.0298(9) 0.0065(7) -0.0014(7) -0.0032(7) C18 0.0260(9) 0.0310(10) 0.0277(9) 0.0096(8) 0.0019(7) -0.0011(7) C83 0.0262(9) 0.0300(10) 0.0273(9) 0.0026(7) -0.0034(7) -0.0061(7) C55 0.0382(11) 0.0274(9) 0.0255(9) 0.0016(7) -0.0119(8) -0.0018(8) C36 0.0283(10) 0.0290(10) 0.0298(9) 0.0049(8) -0.0037(7) -0.0056(8) C92 0.0189(8) 0.0384(11) 0.0285(9) 0.0116(8) -0.0049(7) -0.0031(7) C78 0.0223(9) 0.0304(10) 0.0283(9) 0.0094(7) 0.0004(7) -0.0017(7) C67 0.0318(10) 0.0233(9) 0.0255(9) 0.0052(7) -0.0065(7) -0.0096(7) C90 0.0217(9) 0.0364(11) 0.0328(10) 0.0072(8) -0.0053(7) 0.0020(8) C94 0.0231(9) 0.0345(10) 0.0283(9) 0.0124(8) 0.0005(7) 0.0023(8) C12 0.0366(10) 0.0199(9) 0.0307(9) 0.0038(7) -0.0069(8) -0.0044(7) C73 0.0302(10) 0.0344(10) 0.0323(10) 0.0097(8) -0.0097(8) -0.0148(8) C31 0.0300(10) 0.0322(10) 0.0307(10) 0.0114(8) -0.0028(8) 0.0018(8) C41 0.0198(9) 0.0405(11) 0.0296(9) 0.0059(8) -0.0036(7) -0.0014(8) C23 0.0264(9) 0.0303(10) 0.0288(9) 0.0099(8) 0.0057(7) 0.0030(8) C47 0.0430(11) 0.0269(9) 0.0275(9) 0.0103(7) -0.0163(8) -0.0109(8) C6 0.0287(10) 0.0445(12) 0.0361(10) 0.0080(9) -0.0132(8) -0.0162(9) C5 0.0233(9) 0.0432(11) 0.0327(10) 0.0124(9) -0.0092(8) -0.0085(8) C89 0.0192(9) 0.0484(12) 0.0300(10) 0.0080(9) -0.0041(7) -0.0029(8) C119 0.0291(9) 0.0256(9) 0.0295(9) 0.0081(7) -0.0014(7) -0.0035(7) C37 0.0385(11) 0.0296(10) 0.0315(10) 0.0062(8) -0.0066(8) -0.0089(8) C60 0.0400(11) 0.0283(10) 0.0318(10) 0.0064(8) -0.0127(8) -0.0119(8) C103 0.0238(9) 0.0406(11) 0.0318(10) 0.0144(8) -0.0026(7) -0.0010(8) C22 0.0235(9) 0.0323(10) 0.0274(9) 0.0098(8) 0.0010(7) 0.0024(7) C108 0.0377(11) 0.0354(11) 0.0285(10) 0.0062(8) -0.0092(8) -0.0104(9) C116 0.0398(11) 0.0269(9) 0.0295(10) 0.0058(8) -0.0107(8) -0.0107(8) C112 0.0447(12) 0.0282(10) 0.0307(10) 0.0055(8) -0.0164(9) -0.0081(8) C95 0.0254(9) 0.0334(10) 0.0295(9) 0.0126(8) 0.0051(7) 0.0045(8) C96 0.0289(10) 0.0292(10) 0.0361(10) 0.0098(8) 0.0036(8) 0.0033(8) C24 0.0263(10) 0.0308(10) 0.0389(11) 0.0089(8) 0.0019(8) 0.0030(8) C118 0.0404(11) 0.0242(9) 0.0431(12) 0.0087(8) -0.0075(9) -0.0116(8) C39 0.0251(9) 0.0438(12) 0.0276(9) 0.0053(8) -0.0033(7) -0.0122(8) C28 0.0342(11) 0.0342(11) 0.0274(10) 0.0104(8) 0.0054(8) 0.0058(8) C84 0.0317(10) 0.0305(10) 0.0383(11) 0.0056(8) 0.0003(8) -0.0056(8) C38 0.0373(11) 0.0393(11) 0.0289(10) 0.0078(8) -0.0029(8) -0.0174(9) C72 0.0356(11) 0.0447(12) 0.0377(11) 0.0136(9) -0.0171(9) -0.0204(9) C87 0.0296(10) 0.0471(12) 0.0280(10) 0.0056(9) -0.0038(8) -0.0146(9) C100 0.0296(10) 0.0356(11) 0.0322(10) 0.0149(8) 0.0068(8) 0.0058(8) C52 0.0587(14) 0.0311(11) 0.0346(11) 0.0099(9) -0.0243(10) -0.0143(10) C101 0.0273(10) 0.0461(13) 0.0410(12) 0.0236(10) -0.0003(8) 0.0072(9) C97 0.0351(11) 0.0342(11) 0.0370(11) 0.0081(9) 0.0062(9) -0.0001(9) C71 0.0267(10) 0.0468(12) 0.0339(10) 0.0150(9) -0.0133(8) -0.0131(9) C99 0.0369(11) 0.0354(11) 0.0367(11) 0.0165(9) 0.0089(9) 0.0085(9) C114 0.0397(11) 0.0349(11) 0.0309(10) -0.0068(8) -0.0085(8) 0.0007(9) C30 0.0343(11) 0.0477(13) 0.0355(11) 0.0135(10) -0.0086(9) 0.0043(10) C48 0.0428(12) 0.0382(11) 0.0321(10) 0.0115(9) -0.0128(9) -0.0149(9) C113 0.0514(13) 0.0323(11) 0.0340(11) -0.0040(8) -0.0155(10) -0.0033(9) C27 0.0413(12) 0.0303(10) 0.0345(11) 0.0107(8) 0.0046(9) 0.0064(9) C117 0.0593(15) 0.0284(10) 0.0402(12) 0.0036(9) -0.0164(10) -0.0182(10) C58 0.0406(11) 0.0257(10) 0.0441(12) 0.0106(8) -0.0075(9) -0.0137(8) C86 0.0426(12) 0.0413(12) 0.0330(11) 0.0068(9) -0.0020(9) -0.0195(10) C29 0.0388(12) 0.0376(12) 0.0363(11) 0.0148(9) -0.0055(9) 0.0088(9) C85 0.0438(12) 0.0307(11) 0.0406(12) 0.0057(9) -0.0013(9) -0.0082(9) C111 0.0554(14) 0.0346(11) 0.0351(11) 0.0061(9) -0.0213(10) -0.0152(10) C110 0.0505(13) 0.0418(12) 0.0396(12) 0.0148(10) -0.0232(10) -0.0225(10) C109 0.0390(12) 0.0449(12) 0.0358(11) 0.0127(9) -0.0113(9) -0.0155(10) C54 0.0523(13) 0.0331(11) 0.0317(10) -0.0044(8) -0.0138(9) 0.0008(10) C25 0.0332(11) 0.0334(11) 0.0431(12) 0.0065(9) 0.0007(9) -0.0031(9) C102 0.0287(10) 0.0475(13) 0.0414(12) 0.0228(10) -0.0083(9) -0.0015(9) C98 0.0456(13) 0.0285(10) 0.0389(11) 0.0100(9) 0.0118(10) 0.0023(9) C59 0.0555(14) 0.0333(11) 0.0453(12) 0.0074(9) -0.0203(11) -0.0244(10) B1 0.0190(9) 0.0177(9) 0.0236(9) 0.0052(7) -0.0042(7) -0.0042(7) C49 0.0456(13) 0.0529(14) 0.0412(12) 0.0197(10) -0.0172(10) -0.0241(11) C26 0.0417(12) 0.0296(11) 0.0424(12) 0.0091(9) 0.0067(9) 0.0005(9) B2 0.0195(9) 0.0206(9) 0.0233(9) 0.0049(7) -0.0049(7) -0.0033(7) C50 0.0624(16) 0.0526(14) 0.0479(13) 0.0238(11) -0.0329(12) -0.0344(13) C51 0.0696(17) 0.0431(13) 0.0420(12) 0.0121(10) -0.0316(12) -0.0275(12) C53 0.0664(16) 0.0322(11) 0.0347(11) -0.0021(9) -0.0233(11) -0.0084(10) C121 0.0595(17) 0.083(2) 0.0424(14) 0.0104(14) -0.0166(12) -0.0217(15) C122 0.082(2) 0.102(3) 0.0524(17) 0.0274(18) -0.0241(16) -0.031(2) Cl1A 0.096(2) 0.229(5) 0.091(2) 0.072(3) -0.0383(16) -0.094(3) Cl0A 0.0814(17) 0.086(2) 0.0621(19) -0.0171(14) -0.0067(12) -0.0306(14) Cl14 0.108(3) 0.253(6) 0.130(3) 0.103(4) -0.039(2) -0.095(3) 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' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -9 0 1 0.1017 2 -5 11 0.1290 9 0 0 0.1615 -1 5 -11 0.0863 -5 0 -12 0.1121 -3 8 7 0.0656 6 -3 11 0.0948 2 -7 -8 0.0872 9 5 4 0.1417 -8 -6 -3 0.1056 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C63 O7 B2 119.89(13) . . ? C75 O9 B2 118.72(14) . . ? C15 O3 B1 118.99(13) . . ? C9 O2 B1 119.85(13) . . ? C69 O8 B2 124.00(15) . . ? C3 O1 B1 123.98(14) . . ? C43 O5 C32 106.22(13) . . ? C91 O10 C80 106.38(14) . . ? C115 O12 C104 106.12(15) . . ? C55 O6 C44 106.25(15) . . ? C31 O4 C20 105.76(16) . . ? C103 O11 C92 105.78(16) . . ? C120 N2 B2 117.26(15) . . ? C116 N2 C120 119.40(16) . . ? C116 N2 B2 123.10(15) . . ? C56 N1 B1 116.79(15) . . ? C60 N1 C56 119.42(16) . . ? C60 N1 B1 123.67(15) . . ? O9 C75 C76 117.94(16) . . ? O9 C75 C74 122.00(16) . . ? C74 C75 C76 120.06(16) . . ? C15 C14 C1 125.16(16) . . ? C19 C14 C15 118.03(17) . . ? C19 C14 C1 116.79(17) . . ? O3 C15 C14 121.86(16) . . ? O3 C15 C16 117.93(16) . . ? C14 C15 C16 120.20(16) . . ? O2 C9 C10 118.70(15) . . ? O2 C9 C8 120.50(15) . . ? C8 C9 C10 120.79(16) . . ? O5 C32 C10 114.65(15) . . ? C33 C32 O5 110.34(15) . . ? C33 C32 C10 135.01(16) . . ? C9 C10 C32 121.68(16) . . ? C11 C10 C9 118.70(17) . . ? C11 C10 C32 119.58(16) . . ? C75 C76 C104 121.21(16) . . ? C77 C76 C75 119.49(18) . . ? C77 C76 C104 119.29(17) . . ? C15 C16 C44 121.80(16) . . ? C17 C16 C15 119.26(18) . . ? C17 C16 C44 118.86(17) . . ? C75 C74 C61 124.65(16) . . ? C79 C74 C75 118.21(17) . . ? C79 C74 C61 117.11(17) . . ? O10 C80 C64 114.71(15) . . ? C81 C80 O10 110.10(16) . . ? C81 C80 C64 135.19(17) . . ? C32 C33 C34 106.90(16) . . ? C63 C64 C80 121.98(16) . . ? C65 C64 C80 119.40(16) . . ? C65 C64 C63 118.62(17) . . ? O8 C69 C68 120.77(16) . . ? O8 C69 C70 118.26(17) . . ? C68 C69 C70 120.89(18) . . ? N1 C56 C57 121.64(18) . . ? O12 C104 C76 115.15(16) . . ? C105 C104 O12 110.29(17) . . ? C105 C104 C76 134.54(17) . . ? C43 C34 C33 105.58(16) . . ? C43 C34 C35 119.64(17) . . ? C35 C34 C33 134.77(17) . . ? C9 C8 C1 122.98(16) . . ? C13 C8 C9 118.76(17) . . ? C13 C8 C1 118.24(16) . . ? O10 C91 C82 110.88(16) . . ? O10 C91 C90 124.91(17) . . ? C82 C91 C90 124.21(18) . . ? O5 C43 C34 110.95(16) . . ? O5 C43 C42 124.66(17) . . ? C34 C43 C42 124.39(18) . . ? C63 C62 C61 123.20(16) . . ? C67 C62 C63 118.69(17) . . ? C67 C62 C61 118.10(16) . . ? C91 C82 C81 105.62(16) . . ? C91 C82 C83 119.71(17) . . ? C83 C82 C81 134.66(17) . . ? N2 C120 C119 121.64(18) . . ? O7 C63 C64 118.66(15) . . ? O7 C63 C62 120.59(15) . . ? C62 C63 C64 120.75(16) . . ? C104 C105 C106 106.94(17) . . ? C69 C68 C61 121.71(17) . . ? C73 C68 C69 118.57(17) . . ? C73 C68 C61 119.41(17) . . ? C62 C61 C74 114.11(14) . . ? C62 C61 C68 116.93(15) . . ? C68 C61 C74 112.82(15) . . ? O6 C44 C16 114.84(16) . . ? C45 C44 O6 110.27(17) . . ? C45 C44 C16 134.86(18) . . ? C66 C65 C64 120.88(17) . . ? C92 C93 C94 107.23(18) . . ? C107 C106 C105 134.56(19) . . ? C115 C106 C105 105.72(17) . . ? C115 C106 C107 119.72(18) . . ? C3 C2 C1 121.91(17) . . ? C7 C2 C3 118.67(17) . . ? C7 C2 C1 119.05(17) . . ? C80 C81 C82 107.01(16) . . ? C12 C11 C10 120.82(17) . . ? C78 C77 C76 120.39(18) . . ? C55 C46 C45 106.01(18) . . ? C55 C46 C47 119.46(19) . . ? C47 C46 C45 134.53(19) . . ? C3 C4 C20 120.57(18) . . ? C5 C4 C3 118.45(18) . . ? C5 C4 C20 120.99(17) . . ? C35 C40 C41 120.43(17) . . ? C39 C40 C35 118.11(18) . . ? C39 C40 C41 121.44(18) . . ? O1 C3 C2 120.74(16) . . ? O1 C3 C4 118.31(17) . . ? C2 C3 C4 120.88(18) . . ? C78 C79 C74 121.98(18) . . ? C44 C45 C46 106.82(17) . . ? C65 C66 C67 119.66(17) . . ? C106 C107 C112 116.95(19) . . ? C108 C107 C106 123.22(19) . . ? C108 C107 C112 119.81(19) . . ? O4 C20 C4 114.81(18) . . ? C21 C20 O4 110.19(17) . . ? C21 C20 C4 134.99(17) . . ? O12 C115 C106 110.93(17) . . ? O12 C115 C114 124.87(18) . . ? C106 C115 C114 124.2(2) . . ? C40 C35 C34 116.75(17) . . ? C36 C35 C34 123.85(17) . . ? C36 C35 C40 119.39(17) . . ? C12 C13 C8 121.25(17) . . ? C20 C21 C22 107.47(17) . . ? C8 C1 C14 113.98(14) . . ? C8 C1 C2 116.79(15) . . ? C2 C1 C14 113.05(15) . . ? C18 C17 C16 120.74(18) . . ? C18 C19 C14 122.26(18) . . ? C89 C88 C83 120.25(18) . . ? C87 C88 C83 118.00(19) . . ? C87 C88 C89 121.74(18) . . ? C69 C70 C92 120.42(18) . . ? C71 C70 C69 118.56(18) . . ? C71 C70 C92 121.01(17) . . ? C41 C42 C43 116.46(18) . . ? C2 C7 C6 121.28(19) . . ? C58 C57 C56 119.16(18) . . ? C17 C18 C19 119.08(17) . . ? C82 C83 C88 116.85(18) . . ? C84 C83 C82 123.76(18) . . ? C84 C83 C88 119.38(18) . . ? O6 C55 C46 110.64(17) . . ? O6 C55 C54 124.9(2) . . ? C46 C55 C54 124.4(2) . . ? C37 C36 C35 120.64(19) . . ? O11 C92 C70 115.29(18) . . ? C93 C92 O11 110.23(17) . . ? C93 C92 C70 134.48(17) . . ? C77 C78 C79 119.41(17) . . ? C66 C67 C62 121.38(17) . . ? C89 C90 C91 116.52(18) . . ? C103 C94 C93 105.69(19) . . ? C103 C94 C95 120.55(18) . . ? C95 C94 C93 133.7(2) . . ? C11 C12 C13 119.65(17) . . ? C72 C73 C68 121.08(19) . . ? O4 C31 C30 124.8(2) . . ? C22 C31 O4 110.73(16) . . ? C22 C31 C30 124.4(2) . . ? C42 C41 C40 122.20(17) . . ? C22 C23 C28 116.9(2) . . ? C24 C23 C22 123.72(18) . . ? C24 C23 C28 119.4(2) . . ? C46 C47 C52 117.2(2) . . ? C48 C47 C46 123.16(19) . . ? C48 C47 C52 119.6(2) . . ? C5 C6 C7 119.53(19) . . ? C6 C5 C4 120.97(18) . . ? C90 C89 C88 122.29(18) . . ? C118 C119 C120 119.08(18) . . ? C36 C37 C38 120.29(19) . . ? N1 C60 C59 121.25(19) . . ? O11 C103 C94 111.05(17) . . ? O11 C103 C102 125.4(2) . . ? C94 C103 C102 123.5(2) . . ? C31 C22 C21 105.83(19) . . ? C31 C22 C23 119.83(18) . . ? C23 C22 C21 134.3(2) . . ? C109 C108 C107 120.1(2) . . ? N2 C116 C117 121.33(18) . . ? C107 C112 C113 120.4(2) . . ? C111 C112 C107 118.1(2) . . ? C111 C112 C113 121.4(2) . . ? C94 C95 C100 116.9(2) . . ? C96 C95 C94 123.44(18) . . ? C96 C95 C100 119.7(2) . . ? C97 C96 C95 120.75(19) . . ? C25 C24 C23 120.41(19) . . ? C119 C118 C117 118.95(19) . . ? C38 C39 C40 121.38(19) . . ? C27 C28 C23 118.5(2) . . ? C27 C28 C29 121.43(19) . . ? C29 C28 C23 120.1(2) . . ? C85 C84 C83 120.7(2) . . ? C39 C38 C37 120.10(19) . . ? C71 C72 C73 119.7(2) . . ? C86 C87 C88 121.4(2) . . ? C95 C100 C101 120.0(2) . . ? C99 C100 C95 118.0(2) . . ? C99 C100 C101 122.02(19) . . ? C47 C52 C53 120.1(2) . . ? C51 C52 C47 118.1(2) . . ? C51 C52 C53 121.8(2) . . ? C102 C101 C100 122.54(19) . . ? C96 C97 C98 119.7(2) . . ? C72 C71 C70 120.88(18) . . ? C98 C99 C100 121.4(2) . . ? C113 C114 C115 116.6(2) . . ? C29 C30 C31 115.9(2) . . ? C49 C48 C47 120.1(2) . . ? C114 C113 C112 122.0(2) . . ? C26 C27 C28 121.2(2) . . ? C118 C117 C116 119.6(2) . . ? C57 C58 C59 119.17(19) . . ? C87 C86 C85 120.1(2) . . ? C30 C29 C28 122.79(19) . . ? C84 C85 C86 120.3(2) . . ? C110 C111 C112 121.1(2) . . ? C111 C110 C109 120.5(2) . . ? C108 C109 C110 120.4(2) . . ? C53 C54 C55 116.5(2) . . ? C24 C25 C26 120.5(2) . . ? C101 C102 C103 116.4(2) . . ? C99 C98 C97 120.4(2) . . ? C58 C59 C60 119.3(2) . . ? O3 B1 O1 113.57(15) . . ? O3 B1 N1 107.77(14) . . ? O2 B1 O3 113.62(14) . . ? O2 B1 O1 115.20(15) . . ? O2 B1 N1 103.79(13) . . ? O1 B1 N1 101.26(13) . . ? C48 C49 C50 120.6(3) . . ? C27 C26 C25 120.1(2) . . ? O7 B2 O9 113.31(14) . . ? O7 B2 O8 115.29(15) . . ? O7 B2 N2 104.23(14) . . ? O9 B2 O8 113.38(15) . . ? O9 B2 N2 107.55(14) . . ? O8 B2 N2 101.59(13) . . ? C51 C50 C49 120.1(2) . . ? C50 C51 C52 121.4(2) . . ? C54 C53 C52 122.3(2) . . ? Cl2 C121 Cl1 109.6(3) . . ? Cl0A C121 Cl1A 113.5(3) . . ? Cl3 C122 Cl4 105.9(2) . . ? Cl14 C122 Cl3 116.7(4) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C121 1.824(5) . ? Cl3 C122 1.773(4) . ? Cl2 C121 1.756(5) . ? Cl4 C122 1.821(5) . ? O7 C63 1.369(2) . ? O7 B2 1.443(2) . ? O9 C75 1.367(2) . ? O9 B2 1.449(2) . ? O3 C15 1.364(2) . ? O3 B1 1.448(2) . ? O2 C9 1.365(2) . ? O2 B1 1.442(2) . ? O8 C69 1.356(2) . ? O8 B2 1.450(2) . ? O1 C3 1.349(2) . ? O1 B1 1.451(2) . ? O5 C32 1.388(2) . ? O5 C43 1.365(2) . ? O10 C80 1.389(2) . ? O10 C91 1.365(2) . ? O12 C104 1.386(2) . ? O12 C115 1.364(2) . ? O6 C44 1.390(2) . ? O6 C55 1.369(3) . ? O4 C20 1.401(2) . ? O4 C31 1.380(3) . ? O11 C92 1.397(2) . ? O11 C103 1.365(3) . ? N2 C120 1.353(2) . ? N2 C116 1.334(3) . ? N2 B2 1.636(2) . ? N1 C56 1.355(2) . ? N1 C60 1.340(3) . ? N1 B1 1.636(2) . ? C75 C76 1.415(3) . ? C75 C74 1.402(3) . ? C14 C15 1.401(3) . ? C14 C1 1.531(3) . ? C14 C19 1.400(3) . ? C15 C16 1.416(3) . ? C9 C10 1.410(2) . ? C9 C8 1.397(2) . ? C32 C10 1.460(2) . ? C32 C33 1.362(3) . ? C10 C11 1.404(2) . ? C76 C104 1.459(3) . ? C76 C77 1.401(3) . ? C16 C44 1.453(3) . ? C16 C17 1.402(3) . ? C74 C61 1.538(3) . ? C74 C79 1.401(3) . ? C80 C64 1.458(3) . ? C80 C81 1.364(3) . ? C33 C34 1.435(2) . ? C64 C63 1.411(2) . ? C64 C65 1.403(2) . ? C69 C68 1.397(3) . ? C69 C70 1.412(2) . ? C56 C57 1.381(3) . ? C104 C105 1.362(3) . ? C34 C43 1.381(3) . ? C34 C35 1.428(3) . ? C8 C13 1.397(3) . ? C8 C1 1.529(2) . ? C91 C82 1.381(3) . ? C91 C90 1.407(3) . ? C43 C42 1.407(3) . ? C62 C63 1.398(2) . ? C62 C61 1.524(2) . ? C62 C67 1.396(3) . ? C82 C81 1.434(3) . ? C82 C83 1.427(3) . ? C120 C119 1.382(3) . ? C105 C106 1.428(3) . ? C68 C61 1.530(2) . ? C68 C73 1.395(3) . ? C44 C45 1.361(3) . ? C65 C66 1.383(3) . ? C93 C92 1.355(3) . ? C93 C94 1.428(2) . ? C106 C107 1.425(3) . ? C106 C115 1.379(3) . ? C2 C3 1.396(3) . ? C2 C1 1.531(2) . ? C2 C7 1.391(3) . ? C11 C12 1.384(3) . ? C77 C78 1.387(3) . ? C46 C45 1.433(3) . ? C46 C55 1.378(3) . ? C46 C47 1.424(3) . ? C4 C3 1.417(2) . ? C4 C20 1.457(3) . ? C4 C5 1.397(3) . ? C40 C35 1.428(3) . ? C40 C41 1.431(3) . ? C40 C39 1.417(3) . ? C79 C78 1.387(3) . ? C66 C67 1.387(3) . ? C107 C108 1.410(3) . ? C107 C112 1.426(3) . ? C20 C21 1.354(3) . ? C115 C114 1.408(3) . ? C35 C36 1.414(3) . ? C13 C12 1.390(3) . ? C21 C22 1.435(3) . ? C17 C18 1.383(3) . ? C19 C18 1.388(3) . ? C88 C83 1.429(3) . ? C88 C89 1.429(3) . ? C88 C87 1.418(3) . ? C70 C92 1.455(3) . ? C70 C71 1.398(3) . ? C42 C41 1.365(3) . ? C7 C6 1.394(3) . ? C57 C58 1.377(3) . ? C83 C84 1.416(3) . ? C55 C54 1.405(3) . ? C36 C37 1.375(3) . ? C90 C89 1.366(3) . ? C94 C103 1.378(3) . ? C94 C95 1.418(3) . ? C73 C72 1.394(3) . ? C31 C22 1.378(3) . ? C31 C30 1.408(3) . ? C23 C22 1.424(3) . ? C23 C24 1.404(3) . ? C23 C28 1.427(3) . ? C47 C52 1.427(3) . ? C47 C48 1.410(3) . ? C6 C5 1.386(3) . ? C119 C118 1.377(3) . ? C37 C38 1.409(3) . ? C60 C59 1.387(3) . ? C103 C102 1.412(3) . ? C108 C109 1.377(3) . ? C116 C117 1.385(3) . ? C112 C113 1.430(3) . ? C112 C111 1.416(3) . ? C95 C96 1.412(3) . ? C95 C100 1.426(3) . ? C96 C97 1.372(3) . ? C24 C25 1.369(3) . ? C118 C117 1.383(3) . ? C39 C38 1.372(3) . ? C28 C27 1.413(3) . ? C28 C29 1.425(3) . ? C84 C85 1.373(3) . ? C72 C71 1.383(3) . ? C87 C86 1.373(3) . ? C100 C101 1.430(4) . ? C100 C99 1.418(3) . ? C52 C51 1.412(3) . ? C52 C53 1.427(4) . ? C101 C102 1.366(4) . ? C97 C98 1.420(3) . ? C99 C98 1.363(4) . ? C114 C113 1.367(3) . ? C30 C29 1.367(4) . ? C48 C49 1.375(3) . ? C27 C26 1.356(4) . ? C58 C59 1.387(3) . ? C86 C85 1.408(3) . ? C111 C110 1.365(4) . ? C110 C109 1.406(3) . ? C54 C53 1.365(4) . ? C25 C26 1.417(3) . ? C49 C50 1.403(4) . ? C50 C51 1.367(4) . ? C121 Cl1A 1.762(5) . ? C121 Cl0A 1.722(6) . ? C122 Cl14 1.716(5) . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -8.7773 -0.3225 1.0545 0.1967 0.8193 0.5386 1.8747 -5.3280 11.1123 0.1217 0.5092 -0.8520 8.8658 -0.0033 -0.3737 -0.1887 -0.7858 -0.5889 -1.3678 5.3432 -11.1660 -0.1329 -0.5560 0.8205 -4.7916 0.4018 -12.4081 0.3662 -0.3469 0.8635 -2.7240 7.5338 6.7482 -0.6978 0.6620 0.2736 5.8228 -2.8684 10.5818 -0.1499 0.1416 -0.9785 2.3108 -7.3452 -7.5275 0.7103 -0.6738 -0.2038 8.6745 5.4133 3.9615 -0.7177 -0.4936 -0.4911 -8.3254 -6.3876 -2.9292 0.7633 0.5249 0.3766