#------------------------------------------------------------------------------ #$Date: 2023-11-23 01:39:40 +0200 (Thu, 23 Nov 2023) $ #$Revision: 287746 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247765.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_7247765 loop_ _publ_author_name 'Jones, Isabelle M.' 'Turner, Gemma F.' 'Pitts, Kari' 'Powell, Rees' 'Riboldi-Tunnicliffe, Alan' 'Williamson, Rachel' 'Boer, Stephanie' 'Allen, Lauren' 'Moggach, Stephen A.' _publ_section_title ; High-pressure induced guest-mediated gate opening behaviour of the Co-based framework ZIF-67 ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00979C _journal_year 2023 _chemical_formula_moiety 'C8 H10 Co N4, 2.433(N4)' _chemical_formula_sum 'C8 H10 Co N13.73' _chemical_formula_weight 357.49 _chemical_name_common ZIF-67 _space_group_crystal_system cubic _space_group_IT_number 217 _space_group_name_Hall 'I -4 2 3' _space_group_name_H-M_alt 'I -4 3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-10-03 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-10-04 deposited with the CCDC. 2023-11-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 16.8057(4) _cell_length_b 16.8057(4) _cell_length_c 16.8057(4) _cell_measurement_reflns_used 3783 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.6390 _cell_measurement_theta_min 3.4150 _cell_volume 4746.5(2) _computing_cell_refinement 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.989 _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 8.00 73.00 0.50 60.00 -- 13.12 -93.00-167.00 130 2 \w -43.00 -18.00 0.50 60.00 -- 13.12 93.00 -56.00 50 3 \w -50.00 -25.00 0.50 60.00 -- -13.27 93.00 -56.00 50 4 \w 13.00 38.00 0.50 60.00 -- -13.27 -93.00-167.00 50 5 \w 59.00 84.00 0.50 60.00 -- 13.12 178.00 -90.00 50 6 \w -94.00 -69.00 0.50 60.00 -- 13.12-178.00 -90.00 50 7 \w -59.00 -31.00 0.50 60.00 -- 13.12 114.00 -45.00 56 8 \w -40.00 -5.00 0.50 60.00 -- 13.12 114.00 135.00 70 9 \w -34.00 -4.00 0.50 60.00 -- 13.12 82.00 151.00 60 10 \w -121.00 -90.00 0.50 60.00 -- -13.27-178.00 -90.00 62 11 \w 8.00 34.00 0.50 60.00 -- -13.27 -53.00 17.00 52 12 \w 9.00 40.00 0.50 60.00 -- -13.27 -82.00 29.00 62 13 \w -55.00 -4.00 0.50 60.00 -- -13.27 82.00 151.00 102 14 \w -36.00 -16.00 0.50 60.00 -- -13.27 38.00 -30.00 40 15 \w 24.00 51.00 0.50 60.00 -- -13.27 -40.00 12.00 54 16 \w -45.00 -15.00 0.50 60.00 -- -13.27 97.00 143.00 60 17 \w -36.00 -16.00 0.50 60.00 -- -13.27 38.00 150.00 40 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0145531000 _diffrn_orient_matrix_UB_12 0.0073725000 _diffrn_orient_matrix_UB_13 0.0388774000 _diffrn_orient_matrix_UB_21 0.0362313000 _diffrn_orient_matrix_UB_22 -0.0192877000 _diffrn_orient_matrix_UB_23 -0.0099340000 _diffrn_orient_matrix_UB_31 0.0160332000 _diffrn_orient_matrix_UB_32 0.0368259000 _diffrn_orient_matrix_UB_33 -0.0130313000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0763 _diffrn_reflns_av_unetI/netI 0.0349 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 9257 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 20.799 _diffrn_reflns_theta_max 20.799 _diffrn_reflns_theta_min 3.429 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.107 _exptl_absorpt_correction_T_max 0.7061 _exptl_absorpt_correction_T_min 0.6351 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0984 before and 0.0867 after correction. The Ratio of minimum to maximum transmission is 0.8994. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear bluish violet' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier bluish _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.501 _exptl_crystal_description block _exptl_crystal_F_000 2174 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.790 _refine_diff_density_min -0.677 _refine_diff_density_rms 0.132 _refine_ls_abs_structure_details ; Flack x determined using 181 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.02(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 496 _refine_ls_number_restraints 10 _refine_ls_restrained_S_all 1.148 _refine_ls_R_factor_all 0.0781 _refine_ls_R_factor_gt 0.0721 _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^)+(0.1592P)^2^+0.3076P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1893 _refine_ls_wR_factor_ref 0.1947 _reflns_Friedel_coverage 0.778 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 455 _reflns_number_total 496 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL zif67_ln2_2000_a.res in I-43m zif67_ln2_2000.res created by SHELXL-2018/3 at 14:07:37 on 03-Oct-2023 REM Old TITL ZIF67_LN2_2000 in I-43m REM SHELXT solution in I-43m: R1 0.163, Rweak 0.036, Alpha 0.101 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.350 ( 0.037 ) from 182 Parsons' quotients REM Formula found by SHELXT: C6 N7 Co CELL 0.71073 16.8057 16.8057 16.8057 90 90 90 ZERR 12 0.0004 0.0004 0.0004 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,+Z SYMM -Y,-X,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SYMM +X,+Z,+Y SYMM -X,+Z,-Y SYMM -X,-Z,+Y SYMM +X,-Z,-Y SYMM +Z,+Y,+X SYMM +Z,-Y,-X SYMM -Z,+Y,-X SYMM -Z,-Y,+X SFAC C H Co N UNIT 96 120 12 164.8 DFIX 1.55 C2 C3 DFIX 1.387 0.01 N1 C1 DFIX 1.337 0.01 N1 C2 DFIX 2.175 0.01 C1 C2 EADP C1 C2 N1 FLAT C1 N1 C2 C3 RIGU C2 C3 EADP N2 N7 EADP N10 N11 DFIX 1.08 N9 N8 DFIX 1.08 N5 N4 EADP N9 N8 EADP N3 N2 EADP N5 N4 L.S. 20 0 0 PLAN 5 SIZE 0.09 0.1 0.14 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.159200 0.307600 FVAR 0.13798 CO1 3 0.500000 0.250000 0.000000 10.25000 0.03404 0.03422 = 0.03404 0.00000 0.00000 0.00000 N1 4 0.586292 0.319856 0.037991 11.00000 0.03505 0.03781 = 0.03544 0.00040 -0.00415 -0.00618 C2 1 0.632679 0.367321 -0.005210 10.50000 0.03505 0.03781 = 0.03544 0.00040 -0.00415 -0.00618 C1 1 0.604129 0.337183 0.116370 11.00000 0.03505 0.03781 = 0.03544 0.00040 -0.00415 -0.00618 AFIX 43 1.0770 H1 2 0.577535 0.310249 0.168083 11.00000 -1.20000 AFIX 0 C3 1 0.627908 0.372092 -0.095317 10.50000 0.05071 0.05071 = 0.04190 0.00674 -0.00674 -0.01254 PART -1 AFIX 137 1.0831 H3A 2 0.662054 0.323957 -0.121218 10.50000 -1.50000 H3B 2 0.651887 0.428536 -0.115142 10.50000 -1.50000 H3C 2 0.566378 0.367188 -0.113862 10.50000 -1.50000 AFIX 0 PART 0 N5 4 0.500000 0.500000 -0.233305 10.25000 0.12223 N8 4 0.782376 0.217624 0.072860 10.50000 0.12754 N3 4 0.500000 0.500000 -0.036613 10.16667 0.07486 N9 4 0.764272 0.235728 0.022080 10.50000 0.12754 N4 4 0.544011 0.455989 -0.229548 10.25000 0.12223 N11 4 0.568036 0.431964 -0.431964 10.08333 0.11993 PART 1 N12 4 0.593499 0.406501 -0.442604 10.12500 0.06141 PART 0 N7 4 0.757009 0.242991 -0.242991 10.16667 0.07486 N13 4 0.876176 0.123824 -0.123824 10.12500 0.10690 PART 2 N10 4 0.539847 0.460153 -0.393368 10.08333 0.11993 PART 0 N15 4 0.822835 0.111346 -0.111346 10.10000 0.09885 N2 4 0.500000 0.500000 0.000000 10.08333 0.07486 HKLF 4 REM zif67_ln2_2000_a.res in I-43m REM wR2 = 0.1947, GooF = S = 1.105, Restrained GooF = 1.148 for all data REM R1 = 0.0721 for 455 Fo > 4sig(Fo) and 0.0781 for all 496 data REM 48 parameters refined using 10 restraints END WGHT 0.1512 0.0000 REM Highest difference peak 0.790, deepest hole -0.677, 1-sigma level 0.132 Q1 1 0.7272 0.2728 -0.2728 10.16667 0.05 0.79 Q2 1 0.7654 0.2346 -0.2120 10.50000 0.05 0.72 Q3 1 0.4765 0.4910 -0.2396 11.00000 0.05 0.62 Q4 1 0.8131 0.2346 0.0443 11.00000 0.05 0.40 Q5 1 0.6472 0.3528 0.1003 10.50000 0.05 0.31 REM The information below was added by Olex2. REM REM R1 = 0.0721 for 455 Fo > 4sig(Fo) and 0.0781 for all 9257 data REM 48 parameters refined using n/a restraints REM Highest difference peak 0.79, deepest hole -0.68 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0781 REM R1_gt = 0.0721 REM wR_ref = 0.1947 REM GOOF = 1.105 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 9257 REM Reflections_gt = 455 REM Parameters = 48 REM Hole = -0.68 REM Peak = 0.79 REM Flack = 0.02(2) ; _cod_data_source_file d3ce00979c2.cif _cod_data_source_block zif67_ln2_2000 _cod_original_cell_volume 4746.5(3) _cod_database_code 7247765 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Co C8 H10 N4' _chemical_oxdiff_usercomment 'ZIF67 @ 2.0 GPa in LN2' _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. ; _shelx_estimated_absorpt_t_max 0.907 _shelx_estimated_absorpt_t_min 0.860 _diffrn_orient_matrix_axis[1] matrixX _diffrn_orient_matrix_axis[2] matrixY _diffrn_orient_matrix_axis[3] matrixZ _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C2-C3 1.55 with sigma of 0.02 N1-C1 1.387 with sigma of 0.01 N1-C2 1.337 with sigma of 0.01 C1-C2 2.175 with sigma of 0.01 N9-N8 1.08 with sigma of 0.02 N5-N4 1.08 with sigma of 0.02 3. Restrained planarity C1, N1, C2, C3 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints Uanis(C1) = Uanis(C2) = Uanis(N1) Uiso(N2) = Uiso(N7) Uiso(N10) = Uiso(N11) Uiso(N9) = Uiso(N8) Uiso(N3) = Uiso(N2) Uiso(N5) = Uiso(N4) 5. Rigid body (RIGU) restrains C2, C3 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5) N3(0.166667) N4(0.25) N11(0.083333) N12(0.125) N13(0.125) N10(0.083333) N15(0.1) N2(0.083333) 7.a Aromatic/amide H refined with riding coordinates: C1(H1) 7.b Idealised Me refined as rotating group: C3(H3A,H3B,H3C) ; _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 40.717 _oxdiff_exptl_absorpt_empirical_full_min 0.408 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' 'x+1/2, -z+1/2, -y+1/2' 'z+1/2, y+1/2, x+1/2' 'z+1/2, -y+1/2, -x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' 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 Co1 Co 0.500000 0.250000 0.000000 0.0341(15) Uani 1 4 d S T P . . N1 N 0.5863(5) 0.3199(5) 0.0380(5) 0.036(2) Uani 1 1 d D . . . . C2 C 0.6327(6) 0.3673(6) -0.0052(7) 0.036(2) Uani 1 2 d DS T P . . C1 C 0.6041(7) 0.3372(8) 0.1164(5) 0.036(2) Uani 1 1 d D . . . . H1 H 0.577535 0.310249 0.168083 0.043 Uiso 1 1 calc R U . . . C3 C 0.6279(8) 0.3721(8) -0.0953(11) 0.048(5) Uani 1 2 d DS T P . . H3A H 0.662054 0.323957 -0.121218 0.072 Uiso 0.5 1 calc R U P A -1 H3B H 0.651887 0.428536 -0.115142 0.072 Uiso 0.5 1 calc R U P A -1 H3C H 0.566378 0.367188 -0.113862 0.072 Uiso 0.5 1 calc R U P A -1 N5 N 0.500000 0.500000 -0.233(2) 0.122(11) Uiso 1 4 d DS . P . . N8 N 0.7824(12) 0.2176(12) 0.0729(16) 0.128(7) Uiso 1 2 d DS . P . . N3 N 0.500000 0.500000 -0.0366(18) 0.075(6) Uiso 0.6667 4 d S . P . . N9 N 0.7643(13) 0.2357(13) 0.0221(17) 0.128(7) Uiso 1 2 d DS . P . . N4 N 0.5440(11) 0.4560(11) -0.230(4) 0.122(11) Uiso 0.5 2 d DS . P . . N11 N 0.568(7) 0.432(7) -0.432(7) 0.12(5) Uiso 0.5 6 d S . P . . N12 N 0.593(4) 0.407(4) -0.443(4) 0.06(3) Uiso 0.25 2 d S . P . 1 N7 N 0.7570(13) 0.2430(13) -0.2430(13) 0.075(6) Uiso 1 6 d S . P . . N13 N 0.876(2) 0.124(2) -0.124(2) 0.11(2) Uiso 0.75 6 d S . P . . N10 N 0.540(8) 0.460(8) -0.393(12) 0.12(5) Uiso 0.1667 2 d S . P . 2 N15 N 0.823(8) 0.111(5) -0.111(5) 0.10(3) Uiso 0.2 2 d S . P . . N2 N 0.500000 0.500000 0.000000 0.075(6) Uiso 0.6666 8 d S . P . . 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 Co1 0.0340(16) 0.034(2) 0.0340(16) 0.000 0.000 0.000 N1 0.035(5) 0.038(5) 0.035(4) 0.000(4) -0.004(4) -0.006(3) C2 0.035(5) 0.038(5) 0.035(4) 0.000(4) -0.004(4) -0.006(3) C1 0.035(5) 0.038(5) 0.035(4) 0.000(4) -0.004(4) -0.006(3) C3 0.051(9) 0.051(9) 0.042(8) 0.007(6) -0.007(6) -0.013(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _axis.id _axis.type _axis.equipment _axis.parity _axis.depends_on _axis.zero _axis.vector[1] _axis.vector[2] _axis.vector[3] source . source . . . 1.00000000 0.00000000 0.00003403 omega rotation goniometer -1 . 0.12240000 0.00000000 0.00000000 1.00000000 kappa rotation goniometer -1 omega 0.28425000 -0.76560404 0.00000000 0.64331210 phi rotation goniometer -1 kappa . -0.00006266 0.00000000 1.00000000 theta rotation goniometer -1 . 0.19892000 0.00000000 0.00000000 1.00000000 matrixX general general . phi . 1.00000000 0.00000000 0.00000000 matrixY general general . phi . 0.00000000 1.00000000 0.00000000 matrixZ general general . phi . 0.00000000 0.00000000 1.00000000 dacX translation general . phi . 0.00000000 1.00000000 0.00000000 dacY translation general . phi . -1.00000000 0.00000000 0.00000000 dacZ translation general . phi . 0.00000000 0.00000000 1.00000000 loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u _diffrn_refln_scale_group_code 2 2 0 160.468 12.4307 2 -2 2 0 137.557 12.4087 2 2 2 0 142.15 12.7725 1 -2 2 0 142.456 12.5995 1 -2 0 2 135.381 12.1949 8 -2 0 2 137.031 11.5801 10 2 -2 0 138.193 11.6592 11 2 -2 0 144.185 12.4588 1 2 0 -2 144.13 12.6936 9 2 0 -2 154.752 14.5296 15 -2 -2 0 146.765 11.7532 13 -2 -2 0 139.866 12.5076 1 2 0 -2 151.057 11.9568 13 0 2 -2 162.323 14.7227 5 2 0 -2 128.468 12.0911 8 2 0 -2 122.658 14.3119 5 0 -2 2 145.459 12.0775 8 2 -2 0 126.079 12.0156 7 2 2 0 159.866 11.6093 6 -2 -2 0 148.221 11.8563 17 -2 0 2 160.651 14.8216 15 -2 -2 2 2539.88 192.784 12 -2 -2 2 2334.82 201.105 7 -2 -2 2 2503.62 193.901 11 -2 -2 2 2421.38 194.204 16 2 2 -2 2592.28 247.84 15 2 2 -2 2613.65 214.105 1 2 2 -2 2410.76 203.009 4 -2 -2 2 2374.54 197.547 13 2 2 -2 2380.51 199.05 13 -2 -2 2 2410.11 209.074 9 -2 -2 2 2450.49 242.425 5 2 2 -2 2399.38 211.129 9 -2 -2 2 2451.49 193.006 10 2 -2 -2 2445 234.277 15 2 2 -2 2542.54 194.687 16 -2 2 2 2456.07 243.314 15 2 2 -2 2661.61 202.388 8 -2 -2 2 2342.15 243.42 15 0 -3 1 415.858 32.8107 8 3 0 -1 458.233 32.8195 11 0 -3 1 420.184 31.7689 3 3 0 -1 411.272 32.0363 6 3 1 0 395.484 32.0935 12 1 3 0 385.215 31.9403 6 0 3 -1 422.634 32.4206 3 -3 -1 0 423.33 32.4336 17 1 3 0 383.097 32.1429 13 -1 3 0 387.789 33.7498 2 0 3 -1 432.439 34.6935 2 3 0 -1 407.821 31.4897 16 0 -3 1 423.397 34.5947 1 0 3 -1 354.45 32.0169 13 3 0 -1 413.742 31.654 10 0 -3 1 394.838 33.1203 4 1 -3 0 329.939 31.738 16 0 3 -1 412.868 33.3526 7 -3 0 1 419.448 31.6336 16 -1 -3 0 406.478 31.9973 13 -3 0 1 413.566 32.3007 13 -1 3 0 378.254 31.9002 10 0 -3 1 385.749 31.6233 16 -3 0 1 400.977 31.704 6 0 3 -1 383.78 34.1126 1 0 3 -1 424.204 31.551 16 0 3 -1 403.43 32.3678 14 0 -3 1 438.169 33.5425 2 3 0 -1 421.16 31.8882 12 1 -3 0 410.802 32.8773 7 0 3 -1 371.954 33.6513 9 -1 3 0 380.082 34.5608 1 3 0 -1 400.034 32.087 13 -1 3 0 411.459 32.9533 7 -1 -3 0 398.964 34.9042 1 1 3 0 387.087 32.0612 12 3 1 0 412.118 32.3794 14 0 3 -1 410.747 31.866 10 0 -3 1 386.441 32.0244 13 1 3 0 393.008 32.51 7 0 -3 1 390.239 34.0144 9 1 -3 0 374.242 31.5945 6 -3 1 0 390.659 31.742 13 0 -3 1 388.956 31.3903 12 2 3 -1 80.2099 6.3961 14 3 1 -2 85.3127 6.54036 11 2 3 -1 85.5006 6.68043 10 -1 -3 2 75.8447 6.60084 3 1 2 -3 78.5307 8.99168 5 2 3 -1 89.4739 6.74525 6 2 3 -1 79.5215 7.53294 2 -1 -3 2 74.1062 6.99828 9 3 -2 -1 81.4796 7.7659 1 -2 3 1 80.4083 8.71458 15 3 -2 -1 63.16 6.11165 13 3 1 -2 83.8526 7.20654 9 -3 -2 1 71.9561 6.69807 1 2 -3 1 74.1231 6.40975 17 1 2 -3 70.6504 7.16856 8 3 1 -2 96.5118 6.72724 10 -3 -2 1 72.6076 6.29101 3 2 3 -1 88.028 6.62736 11 -3 2 -1 66.477 6.48836 4 2 -3 1 81.7423 6.66364 3 -1 -3 2 79.3349 6.38924 16 -1 -3 2 71.8825 6.68842 4 2 -3 1 80.9938 7.16545 2 -2 -1 3 68.4862 6.47809 10 -2 -1 3 71.2819 8.21321 15 2 -3 1 80.9171 6.77254 4 2 -3 1 83.4163 6.43359 10 -3 -2 1 78.4362 6.50127 4 -1 -3 2 68.7446 6.4721 14 3 -2 -1 63.3425 6.19407 11 -1 -3 2 69.4017 6.81539 7 2 3 -1 88.8254 6.917 3 3 -2 -1 66.4681 6.4703 9 -3 2 -1 74.9448 6.84794 14 3 1 -2 83.7052 6.63865 13 -3 2 -1 63.6174 6.31875 3 -1 -3 2 72.1463 7.08445 1 -3 -2 1 71.7639 6.42835 13 -1 -3 2 74.2408 6.77739 8 -3 -2 1 80.1344 6.35766 6 -1 3 -2 76.6765 7.30555 1 -1 -3 2 74.9774 7.72745 15 -3 -2 1 72.7888 6.69496 2 -3 -2 1 71.5654 6.38983 12 2 -3 1 79.9057 7.15451 1 3 1 -2 82.9257 6.42264 16 -3 2 -1 69.6529 6.37769 17 -1 -3 2 75.6606 6.47527 13 -3 1 2 78.7498 6.37805 10 -1 3 -2 65.699 6.93364 4 -3 2 -1 70.2615 6.83812 1 2 3 -1 85.8896 7.09052 1 -2 3 1 79.4957 6.57577 7 -1 3 -2 71.1426 8.21002 5 2 3 -1 73.5953 6.52618 17 3 1 -2 88.2905 6.82587 8 -3 -2 1 71.9552 6.96388 9 -3 2 1 73.934 6.40666 13 -2 -3 1 70.7135 6.51707 4 -2 -3 1 72.7306 6.26684 6 3 -1 -2 58.2927 7.55333 5 3 2 -1 90.9587 6.66107 3 -2 -3 1 75.3553 6.29178 12 -3 -1 2 67.0566 6.54775 7 -2 3 -1 63.0597 7.61469 5 3 -2 1 83.1868 7.02975 2 1 -3 2 61.5146 7.29658 8 -2 3 -1 68.221 6.72004 14 1 -3 2 80.9161 6.98081 14 -3 -1 2 76.9164 6.40709 11 2 1 -3 83.5538 7.14584 8 -3 2 1 77.6536 6.8863 9 1 3 -2 97.7643 8.95042 5 -1 -2 3 84.3371 7.09399 8 3 2 -1 84.3069 6.70663 4 1 3 -2 90.256 7.33528 9 -2 3 -1 70.2834 7.03904 2 3 -2 1 87.0111 6.5686 3 3 -2 1 82.5761 6.60819 17 1 3 -2 88.411 6.7779 13 -2 -3 1 69.5535 6.29246 16 -2 -3 1 73.1366 6.84012 1 -3 -1 2 76.9811 8.2909 5 -1 -2 3 78.1018 6.66775 10 3 -1 -2 73.5224 6.88727 9 2 -3 -1 64.5186 7.75704 15 3 -1 -2 73.206 6.39023 13 3 -1 -2 67.1429 6.2343 16 -2 -3 1 73.4242 6.62115 7 -2 -3 1 78.1309 6.42767 3 -2 3 -1 65.2095 6.88549 1 2 -3 -1 66.9641 7.65843 1 -2 -3 1 72.2931 6.40555 13 3 2 -1 82.1132 6.98212 1 3 2 -1 89.0457 6.86642 7 3 2 -1 83.8242 6.67718 13 -2 3 -1 57.2958 6.24225 8 3 -1 -2 64.4119 8.09944 15 -3 2 1 81.8917 6.59154 11 -2 -3 1 74.7368 6.83483 2 -3 -1 2 76.2055 6.31929 10 -3 -1 2 74.7942 6.6621 8 -2 3 -1 67.337 6.53464 3 1 3 -2 91.8164 6.75681 10 -2 -3 1 73.4445 6.96225 9 -3 2 1 78.2842 6.25564 12 3 -1 -2 61.1744 6.22555 8 3 -2 1 86.1469 6.93518 1 3 -2 1 83.5564 6.73704 4 3 2 -1 89.3364 6.53882 12 3 0 -3 155.61 14.3637 9 -3 -3 0 182.986 13.62 13 -3 0 3 171.594 17.2181 15 -3 -3 0 152.923 14.3948 1 -3 0 3 157.254 13.3043 10 3 -3 0 158.209 13.2822 11 -3 3 0 150.133 14.1043 2 0 3 -3 170.468 17.6792 5 -3 3 0 158.411 14.5001 1 3 0 -3 152.363 13.7664 8 0 -3 3 151.952 14.663 8 3 -3 0 152.527 13.6616 7 3 -3 0 172.496 14.476 1 -3 -3 0 176.574 13.5653 17 3 3 0 170.887 14.1746 2 3 3 0 164.418 14.5237 1 3 0 -3 178.366 17.5491 15 3 0 -3 163.852 13.5942 13 3 -3 2 600.815 38.9991 2 2 3 -3 583.675 38.7103 8 3 3 -2 534.775 38.3219 11 3 3 -2 534.477 38.2438 16 -3 3 -2 595.737 45.9081 4 -3 -3 2 527.651 46.3717 2 -2 -3 3 569.51 44.7674 8 -2 -3 3 607.169 43.4243 10 3 3 -2 544.748 38.5185 4 3 2 -3 533.347 40.36 15 -3 3 -2 615.042 48.0326 1 3 2 -3 563.988 38.4248 16 3 -3 2 531.893 38.4369 3 -3 -3 2 510.216 42.8773 12 -3 3 2 488.137 40.3816 15 -3 -2 3 548.354 53.188 5 -3 2 3 483.34 40.5503 15 3 -3 -2 495.441 54.5278 15 2 3 -3 500.967 40.3207 5 -3 -3 2 545.433 43.8759 11 -3 -3 2 546.916 43.5179 6 -3 -3 2 516.729 44.0538 3 3 -2 -3 516.379 54.0027 15 3 2 -3 562.377 38.5305 13 3 3 -2 570.442 40.3309 15 3 -3 2 489.334 38.9619 1 -3 -3 2 535.833 47.4203 9 -3 -2 3 549.51 44.6 13 -3 -3 2 615.098 47.9256 1 -3 -2 3 550.834 55.6389 15 3 2 -3 539.192 38.6549 8 -3 -3 2 511.537 54.366 5 -3 -2 3 561.727 43.2205 10 -3 -2 3 537.426 47.4123 9 -2 -3 3 528.137 53.848 15 -3 -3 2 530.816 44.9243 7 3 -3 2 561.119 38.825 14 3 3 -2 581.771 38.8423 7 -3 -2 3 563.76 43.9161 11 3 2 -3 562.531 39.0539 9 -3 -3 2 525.992 44.5086 13 -2 -3 3 531.242 52.8941 5 -3 -3 2 533.443 43.5012 16 2 3 -3 551.389 38.6236 10 2 3 -3 548.25 40.445 15 -3 3 -2 544.482 44.4298 14 3 3 -2 567.636 38.9331 1 0 4 0 753.831 61.6706 2 4 0 0 799.128 58.6664 17 0 -4 0 775.222 62.3301 1 0 4 0 735.235 62.5375 1 0 4 0 690.928 57.8063 6 0 4 0 747.867 60.2761 7 4 0 0 713.292 58.1036 12 -4 0 0 743.18 58.5242 14 0 -4 0 675.411 58.2613 13 0 -4 0 679.15 57.5387 16 -4 0 0 745.197 57.7085 13 0 -4 0 745.408 57.5819 6 0 4 0 674.667 57.2924 12 1 -4 1 174.641 13.6743 10 -1 4 -1 154.64 12.9979 16 -1 -4 1 145.468 13.9518 7 1 -4 1 181.968 14.5146 7 -1 -4 1 144.71 13.904 4 4 1 -1 165.527 14.1777 4 4 -1 -1 155.145 13.1297 10 1 -4 1 166.155 14.2854 8 4 1 -1 185.031 13.8011 6 -4 1 -1 164.337 13.8329 17 4 1 -1 187.614 14.459 7 4 -1 1 168.31 13.6709 3 4 1 -1 198.716 14.3286 11 4 -1 -1 162.539 13.7398 11 -1 4 -1 168.895 14.4324 2 -1 4 -1 147.316 13.2826 10 1 4 -1 182.791 13.8253 11 1 4 -1 171.798 13.4914 12 4 -1 -1 148.861 13.2537 12 -1 -4 1 154.949 13.3192 13 -4 -1 1 159.957 13.1751 3 -1 -4 1 148.454 13.1412 12 1 -4 1 175.204 17.6547 5 4 -1 1 211.374 14.3435 14 4 1 -1 171.918 13.764 12 4 -1 -1 143.359 13.0877 6 -1 4 -1 164.231 14.5567 1 -4 1 1 175.391 13.5818 16 -1 -4 1 155.086 14.6084 1 4 1 -1 177.449 14.8133 1 -1 4 -1 147.982 13.1989 13 1 4 -1 194.772 14.7244 7 4 -1 -1 151.093 13.2426 13 -1 -4 -1 201.287 16.5735 1 -1 4 -1 146.666 13.9502 9 -1 -4 1 150.031 14.1571 9 -1 4 1 186.589 13.4832 6 -4 1 -1 133.063 13.6781 4 1 4 -1 191.694 13.6067 16 -4 -1 1 162.071 13.0225 16 -1 4 -1 172.698 13.6752 3 -1 -4 1 166.038 14.2405 2 -4 1 1 190.139 13.848 12 -1 4 1 194.636 15.8563 1 1 -4 1 167.136 13.4598 12 -4 1 1 166.645 14.8249 9 -4 1 -1 138.349 13.9901 14 -4 1 1 156.337 13.9292 13 -4 1 -1 149.819 14.4272 1 -1 -4 1 160.323 13.2053 16 1 4 -1 195.642 14.0879 10 4 1 -1 173.839 13.8723 13 4 -1 1 184.965 14.2293 17 1 4 -1 184.099 13.9088 13 -4 -1 1 160.791 13.1002 6 -2 4 0 10.9678 2.06001 7 4 -2 0 9.43268 1.39415 12 4 2 0 11.6576 1.48896 1 4 2 0 11.6002 1.45309 3 0 -4 2 14.1912 2.66409 1 2 -4 0 7.67363 1.09204 16 -2 4 0 8.47196 2.12315 1 -4 0 2 9.34598 2.67507 5 -4 0 2 11.4617 1.93864 8 0 4 -2 11.5065 2.42011 3 -4 0 2 12.8132 2.04391 13 0 4 -2 12.5744 1.75588 16 4 2 0 11.5767 1.91426 6 4 0 -2 8.81796 3.1813 15 -4 0 2 10.4369 1.70566 6 0 4 -2 11.4729 2.41827 14 2 -4 0 11.5896 1.94479 7 0 -4 2 11.4924 2.11051 10 0 -4 2 9.50056 2.10776 3 2 -4 0 8.52082 1.4419 8 -4 2 0 8.57792 1.55309 2 2 -4 0 10.4425 1.35524 6 -2 4 0 9.26291 2.10731 2 0 4 -2 9.44686 2.04023 8 0 -4 2 11.7111 2.25289 8 -4 -2 0 9.55542 1.46981 1 2 -4 0 9.68725 1.95899 15 -4 0 2 10.5841 2.30625 9 0 -4 2 11.3648 2.97363 5 4 0 -2 9.40182 1.73555 10 0 4 -2 13.044 2.5232 1 2 4 0 12.1381 1.94761 12 -2 -4 0 10.5259 1.82356 13 -4 2 0 8.4638 1.36866 13 0 4 -2 11.7944 1.88068 13 4 0 -2 8.82919 1.96212 11 2 4 0 8.1158 2.07285 1 -2 4 0 9.48548 1.49796 10 2 4 0 9.67322 2.04279 6 -4 0 2 11.3207 1.70389 16 0 4 -2 11.3577 2.13817 9 4 2 0 11.818 2.07392 12 4 0 -2 10.3175 1.635 16 0 -4 2 6.99292 2.0524 14 4 0 -2 8.44574 2.13681 9 2 -4 0 7.93681 1.87476 1 4 -2 0 9.94349 1.49369 1 2 4 0 7.43931 2.17765 2 0 -4 2 12.1465 2.70603 2 0 -4 2 13.911 2.35874 15 -4 0 2 10.3734 1.40395 7 -4 -2 0 10.0052 1.91227 17 -4 2 0 7.7875 1.36283 3 -2 -4 0 11.3558 2.07661 1 0 4 -2 10.1146 3.24674 5 0 4 -2 8.72502 2.09381 4 0 4 -2 6.47622 2.27721 10 2 -4 0 9.52729 1.96229 5 -4 2 0 9.31115 1.41542 1 0 -4 2 13.7332 2.42108 4 4 0 -2 9.78762 1.92535 13 4 2 0 9.54414 1.6292 2 -4 0 2 10.1479 1.78189 12 4 2 -2 82.4991 6.82803 7 -2 4 -2 57.0967 6.27817 8 -2 4 -2 71.4005 6.04263 17 -2 -4 2 73.1983 6.47407 13 4 2 -2 69.8292 6.23851 16 -4 2 2 71.5418 6.15825 12 -2 -4 2 76.6064 7.18196 2 2 4 -2 81.7575 8.1542 15 2 4 -2 75.2064 6.60647 13 -2 -4 2 67.7271 6.21829 12 4 -2 -2 63.2517 5.81915 16 -4 2 2 70.0298 5.91993 10 -2 -4 2 82.4451 6.64836 3 4 -2 -2 68.7188 7.54636 5 2 4 -2 72.6817 6.68181 10 -4 -2 2 76.2826 8.38183 5 -4 -2 2 73.8862 6.3212 6 -2 -4 2 65.9781 6.83099 7 2 -4 2 81.1382 7.18443 1 -4 -2 2 70.9781 6.63264 11 -2 4 -2 69.0117 8.06057 5 4 -2 -2 61.2907 6.10751 13 -2 -2 4 55.7888 6.84257 10 -4 -2 2 76.3072 6.78267 8 -4 -2 2 70.6541 6.35797 3 -2 -4 2 71.1296 6.22848 11 -2 -4 2 76.0684 6.32383 16 -2 -4 2 70.9796 7.13655 9 2 4 -2 74.0089 7.11541 9 -2 -4 2 66.5975 7.18674 1 -4 2 2 77.7808 6.61243 11 2 4 -2 67.371 6.84574 4 -2 -4 2 73.0689 6.79165 4 4 2 -2 82.3664 6.79571 1 -2 -4 2 69.032 6.34125 6 -2 4 2 72.7707 8.68399 15 2 4 -2 87.4094 6.95154 3 2 -4 2 75.1132 6.69165 3 2 4 -2 71.6648 7.43144 1 2 -4 2 77.272 6.92615 4 2 -4 2 81.5457 7.39291 2 4 2 -2 79.658 6.39475 12 -4 -2 2 69.0103 6.56338 7 4 -2 -2 64.2597 6.5913 9 4 -2 -2 58.0072 5.94216 8 -2 4 -2 75.1057 6.81284 3 -2 -4 2 73.5125 6.83884 8 4 2 -2 79.2769 6.57528 10 2 -4 2 81.5177 7.0386 14 2 -4 2 70.6376 6.33032 10 4 2 -2 86.7842 6.55392 4 4 2 -2 73.9376 6.50322 13 -2 4 -2 69.7312 6.86461 4 4 -2 -2 58.9149 8.54081 15 -2 4 -2 72.8294 7.38592 1 3 4 -1 432.291 30.3427 17 -4 -3 1 472.248 34.4399 2 -3 -1 4 418.094 32.9247 10 3 -4 1 426.693 30.9229 2 -4 -3 1 392.809 34.1612 4 3 4 -1 402.153 30.569 11 -1 -4 3 456.38 34.1749 7 -4 -3 1 433.651 35.474 1 -3 4 1 374.77 30.5134 7 4 1 -3 396.21 31.3827 9 -1 -4 3 467.725 33.0363 3 -3 4 1 379.828 30.2074 11 4 1 -3 425.959 30.5189 8 -4 3 -1 428.327 33.3339 3 4 -3 -1 399.539 35.6795 1 3 4 -1 414.726 30.3582 6 -4 3 -1 423.654 33.935 14 4 1 -3 431.449 30.3569 10 -1 -4 3 390.438 39.5191 15 -4 -3 1 429.505 33.2736 12 4 1 -3 429.26 33.3095 5 4 1 -3 384.055 30.4507 13 -1 4 -3 420.565 33.5684 8 3 -4 1 411.458 30.7953 7 -1 -4 3 444.214 36.0087 1 3 4 -1 414.275 30.7219 7 -4 -3 1 427.836 33.1276 13 -4 3 -1 411.26 35.2697 1 -1 -4 3 441.981 33.6311 8 -1 4 -3 437.719 39.7337 5 4 1 -3 420.457 30.0827 16 3 4 -1 441.65 31.404 2 3 4 -1 442.852 31.1859 1 -4 -3 1 434.4 32.4331 6 4 -3 -1 369.333 32.5987 13 3 -4 1 380.005 29.9175 10 3 -4 1 390.712 31.2256 1 4 -3 -1 386.401 32.8328 11 3 -4 1 388.703 30.2249 17 -3 -1 4 457.95 41.4535 15 -4 1 3 401.183 30.0412 10 3 -4 1 420.453 30.7041 4 3 4 -1 421.927 30.4398 3 4 -1 -3 390.208 40.0436 15 3 -4 -1 391.35 40.6547 15 3 1 -4 397.85 30.9509 8 4 3 -1 435.296 30.3623 3 -3 4 -1 438.173 33.7259 14 -3 -4 1 428.606 33.3525 13 -4 3 1 368.967 30.0536 13 4 3 -1 424.559 30.3191 12 1 4 -3 439.498 30.5722 10 3 1 -4 443.367 30.973 13 1 4 -3 445.291 30.261 16 -3 4 -1 382.621 39.8078 5 1 -4 3 475.705 30.7721 10 -4 -1 3 440.069 39.4405 5 1 4 -3 432.723 31.3212 9 -3 -4 1 405.908 35.0504 9 4 -1 -3 431.251 33.5329 13 -3 4 -1 392.958 33.2009 3 -4 3 1 386.175 29.9756 12 1 4 -3 436.548 30.4136 13 4 3 -1 412.135 30.8363 7 -3 -4 1 438.867 34.2393 4 4 -3 1 386.251 30.8299 4 -3 -4 1 419.678 32.8315 6 -4 -1 3 444.528 32.5204 10 4 -1 -3 395.315 39.229 5 4 -1 -3 397.004 32.5672 16 4 -3 1 405.352 30.7969 2 -4 3 1 416.421 30.3523 11 4 3 -1 447.337 30.5413 17 4 -3 1 374.876 31.1891 1 3 -4 -1 354.45 36.1655 1 -3 4 -1 403.161 35.5019 2 4 3 -1 428.553 30.6039 11 4 -1 -3 425.215 35.6457 9 -3 -4 1 417.314 33.175 12 -4 -1 3 461.558 33.6523 8 -3 4 -1 390.776 35.4685 1 1 4 -3 458.968 33.8417 5 -3 -4 1 450.187 34.6679 2 3 1 -4 410.413 31.8147 9 -3 -4 1 377.38 32.2598 16 4 -3 1 409.882 30.3549 17 -4 -1 3 411.332 33.0235 11 4 3 -1 417.785 31.0532 1 4 3 -1 416.588 30.3684 13 -3 4 -1 386.386 33.7461 8 -3 -4 1 420.313 35.9497 1 4 -1 -3 358.888 33.3807 8 -4 3 1 354.832 30.5464 9 4 3 -3 1502.91 143.435 15 3 3 -4 1374.77 116.065 8 -3 -4 3 1354.67 118.198 9 -3 -4 3 1321.49 113.406 8 -3 -3 4 1328.76 108.54 10 -3 -4 3 1487.46 136.121 5 -3 -3 4 1450.11 132.422 5 3 4 -3 1541.34 117.848 4 -4 -3 3 1365.32 109.561 6 -4 -3 3 1411.65 119.021 9 -4 -3 3 1367.98 108.311 10 -4 -3 3 1349.4 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6 37.5888 5.71891 12 -6 -6 4 38.3585 6.85879 8 -6 -4 6 38.9661 6.01156 11 -4 -6 6 49.0667 7.61789 7 6 4 -6 38.7601 5.60887 16 6 -6 -4 27.3314 5.40925 13 -6 -4 6 41.7446 7.78376 8 6 4 -6 39.682 6.34846 13 -6 -6 4 38.499 5.91254 6 -6 6 4 36.7781 5.51714 11 -6 -6 4 42.4696 6.87481 2 6 6 -4 31.9435 5.69382 16 -6 -4 6 34.9128 6.41088 7 -6 6 6 600.677 68.2987 15 -6 -6 6 648.384 54.5978 7 -6 -6 6 633.717 55.7188 8 -6 -6 6 682.801 53.0954 6 -6 -6 6 670.658 52.8923 12 -6 -6 6 659.749 53.8173 11 6 6 -6 640.247 57.1843 1 6 6 -6 649.427 53.1285 10 6 6 -6 662.131 51.7845 16 0 7 -1 287.226 24.6899 3 0 -7 1 279.789 25.3846 4 0 7 1 330.307 23.6628 6 7 -1 0 268.72 23.8057 12 0 -7 1 296.653 23.9034 13 0 7 -1 297.523 23.6087 13 1 -7 0 283.117 23.4929 16 0 -7 1 321.72 25.0536 7 0 -7 -1 292.546 23.9556 13 1 7 0 283.006 23.7502 6 -7 0 1 307.808 23.3704 16 0 -7 1 309.208 25.1146 8 -7 1 0 305.416 24.5046 14 7 0 -1 286.089 23.8056 12 7 0 -1 276.631 23.7533 7 0 -7 1 311.614 23.6943 12 0 7 -1 300.436 23.9199 10 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134.022 12.2352 13 2 7 -1 141.642 11.2616 13 7 -2 -1 126.473 10.8374 6 2 -7 1 144.194 11.0814 6 2 7 -1 142.334 12.0266 3 -2 7 1 138.218 11.1459 6 -1 -7 2 143.893 11.551 13 2 7 -1 134.623 12.9917 1 -1 7 -2 137.81 12.0705 10 -7 1 2 131.945 12.3134 9 2 -7 1 142.885 11.7711 8 2 -7 1 130.909 10.7047 12 -1 7 -2 114.959 12.3451 14 2 7 -1 144.28 11.6074 10 -1 -7 2 147.941 12.5999 9 7 1 -2 139.896 11.4907 13 2 7 -1 145.181 11.2334 11 -2 7 1 128.013 10.5345 12 7 1 -2 144.367 11.3758 1 -1 -7 2 132.181 11.4767 6 7 1 -2 146.738 11.2734 7 7 1 -2 138.731 11.0591 4 -1 -7 2 141.822 11.3421 16 -1 7 -2 132.007 10.9464 16 -7 1 2 134.956 10.8795 16 7 -2 -1 124.892 11.1548 12 -1 -7 2 145.681 11.2517 12 -1 7 -2 121.494 13.1535 1 -1 -7 2 133.167 12.3751 4 2 -7 1 137.346 12.0925 4 -1 -7 2 146.375 12.803 2 7 -2 -1 118.846 11.4676 1 -7 1 2 128.243 11.3587 13 -7 2 1 142.344 10.803 16 -2 -7 1 115.233 12.4069 4 2 7 1 127.274 13.1641 1 2 7 1 136.931 11.6843 12 7 2 -1 140.725 11.4703 7 1 7 -2 147.226 11.8701 10 7 2 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11.5125 14 -2 -7 3 124.944 10.3091 6 -2 7 -3 119.875 9.4467 16 -2 7 -3 102.672 10.0849 9 -2 7 -3 127.574 13.1055 5 -2 -7 3 135.658 9.89133 12 3 -7 2 100.279 11.5423 2 -2 7 -3 130.709 11.8447 1 -7 2 3 98.9132 11.3683 9 3 7 -2 119.186 9.99336 11 3 7 -2 111.562 10.7787 10 3 7 -2 112.942 11.2228 3 3 7 -2 113.316 12.9836 15 7 -3 -2 108.124 9.43762 13 -3 7 2 117.217 13.4447 15 7 -3 -2 120.453 10.609 1 -3 7 2 116.792 9.6537 6 -2 -7 3 114.721 10.993 8 -2 -7 3 118.086 10.8812 4 3 7 -2 113.873 10.2539 13 3 -7 2 101.937 10.6893 8 -7 2 3 104.588 10.356 13 7 2 -3 120.098 10.6199 10 -2 -7 3 123.068 10.9999 7 -7 2 3 103.452 10.1813 8 -7 2 3 100.521 9.90263 12 -2 -7 3 112.553 9.67182 11 -7 -3 2 113.413 9.94245 2 -2 -7 3 115.939 11.1708 9 -7 2 3 115.901 11.0191 11 7 2 -3 114.709 10.343 1 -7 -3 2 116.125 9.36495 3 -3 7 2 120.651 11.024 7 -2 -7 3 118.196 11.472 2 -2 7 -3 103.433 9.472 13 3 -7 2 116.986 11.1271 7 3 -7 2 108.887 9.98829 10 3 -7 2 99.8545 9.17418 12 7 2 -3 114.189 10.0547 4 3 -7 2 110.745 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58.6511 5.85768 16 7 3 -4 54.9722 5.57736 4 -3 -7 4 49.2885 5.80534 12 -3 -7 4 54.3888 7.58869 8 4 -7 3 54.4054 6.72956 4 -7 -4 3 52.2913 5.86885 6 -7 -4 3 58.7027 6.93268 8 4 7 -3 52.9249 5.3953 17 -4 7 3 59.0292 6.63687 7 -4 7 3 53.9178 9.37591 15 -4 7 3 47.0533 4.72503 6 4 -7 3 47.287 5.96379 10 7 -4 -3 39.1498 4.90079 13 -7 3 4 39.4246 6.49136 11 4 -7 3 51.4847 7.37613 7 -3 -7 4 40.5772 7.6497 2 -7 -4 3 48.3769 6.14597 2 -7 3 4 44.2445 4.73406 10 -7 3 4 50.0891 4.74369 6 4 -7 3 65.1287 7.97293 2 -7 -4 3 41.5618 5.36837 3 -3 -7 4 49.6442 7.29956 9 -3 7 -4 46.6906 9.76352 5 4 7 -3 57.7518 7.28612 1 7 3 -4 47.8073 6.16917 13 4 7 -3 41.645 6.03184 13 7 3 -4 50.4558 5.87898 1 7 3 -4 47.3044 6.64039 10 -7 3 4 49.4567 5.36369 12 4 7 -3 42.9715 6.87644 10 7 -4 -3 42.7383 4.3717 16 4 7 -3 52.3716 7.84412 15 -3 -7 4 45.3486 5.66786 11 7 4 -3 60.9716 6.11976 13 7 -3 -4 47.8576 5.5012 13 -7 -3 4 52.6389 6.02283 6 3 7 -4 59.3028 6.25112 13 7 -3 -4 43.62 6.29458 5 -4 -7 3 52.2156 6.84198 7 -4 7 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8.93657 13 -1 8 -1 94.4707 10.39 1 -1 8 -1 98.7331 9.92974 3 -1 8 1 114.493 11.1236 15 8 1 -1 101.382 9.31463 7 1 8 -1 100.438 10.8966 15 -1 -8 1 100.196 9.88629 9 8 -1 -1 94.387 8.47841 6 1 8 -1 105.452 9.20095 12 -1 8 -1 95.8368 9.40352 10 -8 1 1 104.701 8.87659 16 -1 -8 -1 92.8337 9.78668 13 -1 8 1 105.391 9.52289 6 -8 1 1 103.787 10.4221 9 0 -8 2 76.6481 7.76964 8 -8 2 0 71.5483 6.52454 13 2 -8 0 70.0605 6.07885 13 0 -8 2 60.6311 6.98255 6 2 -8 0 69.3338 6.98063 8 2 -8 0 71.5105 6.80249 9 0 8 -2 63.3822 7.94169 14 0 -8 2 66.5832 7.65527 4 -8 2 0 77.7629 8.22861 14 8 -2 0 63.1422 6.42245 12 0 8 -2 72.0532 6.50941 13 -8 0 2 72.4076 6.95145 8 -2 8 0 63.8902 7.66825 3 0 -8 2 76.2509 6.86731 13 2 8 0 64.8218 7.56387 3 8 0 -2 65.0588 6.64348 10 2 -8 0 62.3639 6.04414 16 8 0 -2 62.0829 6.65875 13 0 -8 2 53.5589 7.86236 7 0 8 -2 73.0291 8.10065 3 -2 8 0 55.6531 6.73553 10 2 8 0 67.4353 8.3517 1 2 8 0 66.0994 6.72608 12 0 -8 2 66.9024 6.44905 12 -8 0 2 65.1554 6.48518 16 0 -8 2 80.6869 8.61054 2 0 8 -2 59.7836 8.10111 1 -2 -8 0 64.5228 7.08663 13 0 8 -2 61.0478 7.63522 10 2 -8 0 70.0336 6.2702 6 -8 0 2 69.2017 7.933 9 8 -2 0 71.9511 7.35643 17 -2 8 0 64.3338 8.20839 1 0 -8 2 76.2065 7.81236 9 -8 0 2 61.0277 8.77265 5 0 -8 2 78.2055 6.76425 16 8 0 -2 60.3252 6.08125 1 -8 -2 2 105.844 9.60314 14 -8 -2 2 101.372 9.00162 3 2 -8 2 105.854 10.4497 8 -2 8 2 120.398 9.74936 6 2 8 -2 133.547 10.79 10 -8 2 2 113.968 11.1318 9 2 -8 2 115.794 13.2194 5 8 -2 -2 99.741 9.81745 1 -2 -8 2 115.482 11.0993 9 2 8 -2 120.618 11.8584 15 -2 8 -2 92.1939 11.2961 1 2 -8 2 103.832 9.1211 12 2 -8 2 115.632 11.0964 7 2 8 -2 105.638 9.76648 13 -2 -8 2 114.827 10.873 4 8 -2 -2 110.495 9.52194 13 2 8 -2 109.448 11.1933 3 8 -2 -2 98.5375 9.20433 10 -8 2 2 103.594 9.65284 8 8 2 -2 97.5119 9.6664 1 8 -2 -2 112.253 9.40207 12 2 8 -2 102.702 10.3429 14 -2 -8 2 120.783 9.94402 12 -8 2 2 103.126 9.30026 16 -2 -8 2 114.467 11.4423 2 2 8 -2 107.075 11.498 1 -8 2 2 104.025 11.8636 5 2 -8 2 112.721 9.8495 6 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586.172 42.1036 8 4 -8 0 514.437 40.1001 6 8 0 -4 577.811 40.9555 13 -8 4 0 505.515 41.6144 2 -8 4 0 479.982 39.7833 16 -4 8 0 560.309 41.2218 3 -4 8 0 490.66 40.4208 10 8 -4 0 502.063 40.0953 12 -8 4 0 528.922 40.5465 3 -4 8 0 550.433 42.9166 1 0 8 -4 593.426 40.7435 13 0 -8 4 572.112 42.3133 2 -8 0 4 608.161 40.8274 12 8 0 -4 559.935 40.6267 10 0 8 -4 576.89 40.5139 16 0 -8 4 535.946 40.1499 11 -8 0 4 592.708 41.4399 8 8 0 -4 590.157 40.3732 16 -8 0 4 572.599 45.1834 5 4 -8 2 98.4988 9.32182 12 8 -4 -2 104.856 10.4026 1 -2 -8 4 127.418 10.9414 6 -2 -8 4 101.045 11.8688 2 -2 8 -4 109.98 13.7936 5 4 8 -2 106.32 11.3833 10 -4 8 2 93.0766 9.72585 10 -2 8 -4 105.122 9.74212 16 -8 4 -2 135.974 12.2099 14 -2 -8 4 120.469 9.91759 11 4 -8 2 103.303 9.99412 10 -8 2 4 113.611 11.446 11 -4 8 2 113.518 9.90569 11 -2 -8 4 131.039 11.93 8 4 8 -2 116.548 10.5623 14 4 -8 2 116.369 11.6104 7 -2 -8 4 121.463 10.1336 12 -2 8 -4 103.741 10.5432 9 4 8 -2 109.903 11.5999 3 -2 8 -4 114.313 9.85069 13 -2 -8 4 121.59 11.7953 7 4 8 -2 120.862 10.3548 11 8 2 -4 138.5 11.4433 10 8 2 -4 109.371 11.0464 1 4 8 -2 112.003 12.0932 1 8 2 -4 116.071 10.3434 16 8 2 -4 119.075 10.9622 13 4 -8 2 117.553 11.4963 4 -2 8 -4 130.179 12.3926 1 -2 -8 4 121.483 11.4272 4 -8 2 4 114.115 9.63825 6 4 8 -2 113.743 10.8346 13 -8 2 4 107.326 10.2304 12 8 2 -4 114.536 10.2751 4 -4 8 -2 105.543 11.1282 3 2 8 -4 120.192 9.84721 17 -4 8 -2 99.8814 11.9012 14 2 8 -4 124.179 10.7876 16 -4 8 -2 111.548 11.6504 1 -8 -2 4 120.518 10.3182 6 2 -8 4 114.02 12.0557 8 -8 4 2 110.378 11.0517 9 8 4 -2 115.682 10.792 10 2 8 -4 138.425 12.0539 10 -8 -2 4 126.834 12.7242 9 8 4 -2 117.202 10.8352 13 8 4 -2 106.977 10.4901 1 2 -8 4 117.417 12.124 7 2 -8 4 107.741 11.58 4 -8 -2 4 116.11 10.4119 12 -4 8 -2 101.127 9.71531 9 -8 4 2 119.865 10.3101 13 2 8 -4 121.141 10.684 13 2 8 -4 117.573 12.3216 1 -8 -2 4 115.521 11.3539 8 -4 8 -2 116.672 9.28795 16 -8 -2 4 124.922 11.3852 11 -4 -8 2 104.721 10.3497 12 -4 -8 2 107.235 11.1359 4 -4 -8 2 117.605 11.769 9 4 -8 -2 105.01 9.09776 16 2 -8 4 112.607 12.3091 2 -4 -8 2 117.904 11.3114 8 8 -2 -4 112.375 10.2504 13 -4 8 -2 106.956 9.18992 13 8 4 -2 124.891 11.3685 17 8 -2 -4 116.019 9.58181 16 -4 -8 4 1435.18 105.608 4 4 8 -4 1365.13 110.665 16 -4 8 -4 1530.98 103.387 16 -4 -8 4 1445.69 103.182 12 4 -8 4 1442.33 118.844 2 8 4 -4 1383.94 113.445 10 -8 -4 4 1517.07 105.881 8 -4 -8 4 1465.59 105.653 7 4 -8 4 1479.75 117.072 7 8 4 -4 1386.38 112.502 13 -4 8 4 1287.77 139.175 15 8 -4 -4 1345.12 103.871 13 -8 4 4 1330.57 113.258 11 -8 4 4 1305.93 111.182 12 -4 -8 4 1394.46 106.865 2 -4 8 -4 1447.76 115.816 5 -4 -8 4 1457.48 107.864 9 4 8 -4 1534.64 140.728 15 8 4 -4 1454.1 119.981 1 8 4 -4 1455.08 114.831 4 -8 4 4 1308.85 110.318 6 -8 -4 4 1433.95 103.481 6 -8 -4 4 1338.76 107.186 2 4 8 -4 1363.11 113.818 17 4 8 -4 1467.48 119.217 1 -8 -4 4 1299.26 103.8 3 -4 -8 4 1380.05 106.265 8 4 8 -4 1460.36 113.499 10 4 8 -4 1360.55 112.597 13 8 -4 -4 1295.8 102.418 16 5 8 -1 79.0466 9.63382 3 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1 5 -8 -1 83.6065 8.11779 8 -8 -1 5 102.874 10.4238 8 -8 5 1 90.4212 8.3092 3 1 -8 5 88.7939 11.418 8 1 8 -5 88.7199 8.50442 16 8 5 -1 72.5256 9.21126 17 8 -5 1 86.9901 8.8094 17 1 8 -5 92.0889 9.01277 13 -5 8 -1 85.9214 9.77738 1 -8 -1 5 96.5927 8.36881 7 -5 8 -1 93.9735 9.32771 3 -8 5 1 84.8556 7.96272 13 -8 5 1 89.4658 8.73893 9 -8 -1 5 105.324 10.8728 9 1 -8 5 113.146 11.3612 7 -5 -8 1 104.504 10.7079 9 8 3 -5 80.9359 9.70625 10 5 -8 3 77.8921 10.6089 2 5 8 -3 91.0605 10.4488 1 -8 3 5 91.6593 8.73522 12 8 3 -5 93.839 9.08977 4 5 -8 3 92.9257 9.78524 4 8 -5 -3 87.4687 8.53077 13 -8 3 5 80.1973 8.10566 6 5 8 -3 88.3713 10.2064 10 -3 -8 5 101.786 9.34124 12 8 3 -5 95.2909 10.2132 1 8 -5 -3 104.929 12.5035 1 5 8 -3 96.5926 10.452 3 -5 8 3 79.8953 7.80164 6 5 8 -3 75.6187 9.1926 13 -8 -5 3 80.4925 9.63777 12 -5 8 3 79.0584 8.30171 11 5 8 -3 88.5434 12.8489 15 -8 3 5 82.0576 7.94586 10 5 -8 3 84.8515 10.2326 7 -3 -8 5 88.8787 11.4887 2 -3 -8 5 108.286 11.1605 8 -8 -5 3 99.7342 9.33333 6 8 3 -5 88.1849 8.89066 16 -8 -5 3 94.4719 10.5227 8 -3 -8 5 107.04 9.15433 11 8 3 -5 87.2602 9.6508 13 -8 -5 3 88.8941 9.59881 2 5 -8 3 79.2546 8.51621 10 5 8 -3 73.2106 8.59657 17 -3 -8 5 111.416 11.124 7 -5 8 3 79.4778 9.68009 7 -8 3 5 80.6029 10.3343 11 -5 -8 3 95.549 11.2358 9 8 -3 -5 91.8509 8.39529 16 -8 -3 5 89.5222 11.4123 9 5 -8 -3 96.3055 8.49335 13 -8 -3 5 101.736 9.56935 7 -5 8 -3 88.4055 8.07498 16 -8 -3 5 104.921 10.7412 8 -8 -3 5 92.4006 10.7638 11 8 5 -3 98.1929 9.97033 17 8 -3 -5 107.076 9.64262 13 -8 -3 5 95.0107 9.64112 12 -5 -8 3 115.03 10.6914 8 3 8 -5 81.2476 10.5924 10 -5 8 -3 100.409 11.5866 1 -5 -8 3 90.5221 9.44391 6 -5 -8 3 97.7409 10.6379 2 -5 8 -3 102.281 12.2469 5 8 5 -3 81.4248 9.90203 10 -8 5 3 76.279 9.27163 11 8 5 -3 83.6807 9.34857 13 8 5 -3 79.6122 9.1187 1 -8 -3 5 100.281 9.51394 6 5 -8 -3 74.0792 9.15347 9 -5 8 -3 86.0256 8.97466 8 3 8 -5 91.5664 9.56842 13 -5 -8 3 81.2716 9.46184 12 -8 5 3 96.8126 8.30149 12 -5 -8 3 91.6986 10.127 4 3 8 -5 106.529 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230.061 19.8303 1 8 0 -6 241.583 18.09 16 8 -6 0 206.623 16.9951 12 0 8 -6 246.224 18.5445 16 -6 8 0 211.718 18.1461 3 -8 6 0 208.351 18.4399 9 0 8 -6 267.597 25.0185 5 -8 6 0 200.278 17.3931 13 6 8 0 232.187 18.7207 3 8 0 -6 235.491 18.7599 13 6 -8 0 215.77 22.1375 15 0 8 -6 162.751 18.6365 13 8 -6 0 227.499 18.2033 7 -8 6 0 197.714 18.0514 3 6 -8 0 238.258 19.1658 4 -8 6 0 205.805 19.1111 2 -8 0 6 214.485 18.2441 7 8 -6 0 202.576 19.1113 1 8 2 -6 21.4378 6.04056 13 6 8 -2 24.6951 5.88402 1 -2 -8 6 33.5334 7.00494 15 -2 -8 6 30.4698 7.27197 8 -2 -8 6 27.0174 4.6244 11 -8 2 6 24.6693 6.28858 11 -8 2 6 20.5439 4.40955 10 6 8 -2 34.4338 7.02618 3 6 -8 2 23.4522 3.91406 10 6 -8 2 17.9304 3.52128 11 8 2 -6 30.0251 5.36296 16 -8 2 6 26.9972 4.78123 12 6 -8 2 18.914 5.74737 4 6 -8 2 20.6372 5.5079 7 -6 8 2 16.1652 5.47683 7 -8 6 -2 37.3282 9.13601 14 6 8 -2 20.914 6.51075 10 -2 -8 6 23.8823 7.46776 7 -2 -8 6 -0.571 7.36547 2 6 8 -2 22.6064 5.52129 13 -2 -8 6 34.6073 5.10759 12 -8 -6 2 29.475 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9.7266 17 3 15 -4 -11.015 12.7852 10 3 -15 4 13.3809 10.0797 7 -15 0 5 25.3271 12.0525 9 0 -15 5 38.0339 11.4273 7 0 -15 5 34.5952 9.45386 6 5 15 0 32.91 10.679 10 -5 15 0 37.3115 12.9732 3 15 0 -5 53.7818 11.0412 17 0 -15 5 33.1325 12.1093 4 -15 5 0 21.7018 7.25528 14 0 -15 5 52.0128 13.1626 8 -5 15 0 29.4157 15.3153 14 -5 -15 0 14.8768 24.7329 9 15 -5 0 37.5217 9.68332 17 5 -15 0 42.9602 14.9887 4 0 15 -5 60.7864 13.9927 1 -2 -15 5 16.9139 10.7873 4 -15 2 5 31.7671 11.3503 9 5 -15 2 28.655 11.0275 4 15 -5 -2 29.6697 9.62978 17 -2 -15 5 29.9921 13.4683 8 15 2 -5 39.9358 9.75443 10 -2 15 -5 22.7872 12.3917 1 -15 -5 2 40.5632 14.8552 9 -15 -5 2 8.7568 12.2167 8 5 15 -2 42.6267 13.5325 10 -2 -15 5 24.5258 8.99006 6 -5 15 2 21.3216 10.8645 3 5 15 -2 20.9629 11.2058 3 5 15 -2 32.4945 10.5217 1 15 2 -5 36.168 11.1349 17 2 15 -5 28.2022 12.4737 10 -15 5 2 26.6127 12.1196 14 -5 15 -2 37.6717 11.604 1 2 -15 5 27.2071 13.4863 8 2 15 -5 20.4883 8.38766 13 2 15 -5 36.0808 12.6308 1 15 5 -2 41.6177 10.3034 17 15 5 -2 14.917 10.6097 10 -15 -2 5 26.7578 10.1945 8 -15 -2 5 30.8294 12.8915 9 -5 15 -2 -8.407 14.7775 14 2 -15 5 27.3283 12.4757 7 2 -15 5 17.8926 8.97788 6 -5 -15 2 12.7449 12.403 4 2 -15 5 27.8083 11.2072 4 -5 -15 2 31.5153 18.3084 8 15 -2 -5 54.0183 11.0882 17 -5 -15 2 32.1035 21.9765 9 -5 15 -2 8.3651 12.039 3 5 15 -4 28.5809 14.6231 10 -15 -5 4 10.6769 10.6793 8 15 -5 -4 -6.4445 10.0731 17 5 -15 4 6.62872 10.5999 4 -4 -15 5 10.5037 9.87523 4 5 15 -4 15.0926 11.0046 1 -15 -5 4 6.30365 12.9737 9 5 -15 4 3.87416 9.80779 7 15 4 -5 -15.174 11.2543 10 -4 -15 5 8.26509 9.38847 6 -4 -15 5 14.5204 13.5792 8 15 4 -5 6.57143 10.6099 17 -4 15 -5 -5.9478 12.8193 1 4 -15 5 21.2123 7.9131 6 -5 -15 4 0.49776 14.8455 8 -5 -15 4 -2.9851 11.3584 4 -15 5 4 37.9035 12.406 14 4 -15 5 16.2318 11.5637 7 -5 15 -4 26.5396 12.9005 14 4 15 -5 12.0775 13.0286 10 4 -15 5 34.0628 11.0141 4 4 15 -5 19.8415 8.23146 13 15 5 -4 12.4405 9.43902 17 -5 15 -4 -14.837 14.6668 1 4 15 -5 14.8618 11.9504 1 -15 -4 5 20.0845 13.6786 9 15 5 -4 5.79051 10.1652 10 -15 -4 5 10.0214 10.9657 8 -5 -15 4 25.1417 20.0665 9 6 15 -1 19.7342 9.47752 1 15 1 -6 29.9715 10.4534 13 -6 15 1 38.9688 13.0775 3 6 -15 1 20.3994 11.0676 4 -1 15 -6 36.7341 11.7395 1 6 15 -1 -6.0974 12.2697 10 -1 -15 6 4.66521 12.3029 7 15 -6 -1 18.8723 8.50579 17 -1 -15 6 17.129 12.6013 8 -1 -15 6 28.7258 9.41663 6 -15 -6 1 -32.782 19.0632 9 1 -15 6 21.3241 11.7787 7 -6 15 -1 27.2278 12.0922 3 15 -1 -6 29.2648 11.4444 13 -6 -15 1 -7.9871 24.0195 8 15 6 -1 30.4194 11.3136 10 -6 15 -1 25.3855 10.3375 1 -15 6 1 21.086 13.0833 14 1 -15 6 14.0845 8.81541 6 6 -15 -1 36.033 15.9843 4 -6 -15 1 25.2411 24.2177 9 -15 -1 6 8.51629 12.2646 9 1 -15 6 34.9304 13.3102 8 -6 15 -1 19.5376 14.034 14 1 15 -6 17.9064 8.62165 13 15 3 -6 17.8977 10.8217 17 -15 -6 3 17.7009 10.5998 8 -15 -6 3 28.3305 13.3753 9 15 3 -6 22.623 9.83174 10 6 15 -3 28.5237 14.1954 10 -3 -15 6 18.7623 9.56599 6 -3 -15 6 7.70327 13.652 8 6 15 -3 19.1956 13.4014 3 15 3 -6 23.4394 10.2022 13 -6 15 3 17.8948 8.04943 3 6 15 -3 31.7355 11.012 1 6 -15 3 1.76134 10.2049 4 15 -6 -3 11.2398 10.2269 17 3 15 -6 37.3397 13.1692 1 -6 15 -3 18.6658 12.7461 1 -15 6 3 26.5783 12.8422 14 3 -15 6 32.2435 13.4467 7 -6 -15 3 49.4066 20.9747 9 -6 15 -3 5.29183 11.6168 3 15 6 -3 -0.3634 10.282 10 3 -15 6 15.7307 9.2231 6 -6 15 -3 27.6224 15.2383 14 -15 -3 6 11.0237 10.6561 8 3 15 -6 14.7132 9.28689 13 15 6 -3 13.8604 9.53402 17 -6 -15 3 23.261 16.6699 8 -6 -15 3 16.9848 13.6596 4 -15 -3 6 38.2262 14.3143 9 0 15 -7 -0.4194 10.9854 1 -15 0 7 10.5737 9.30158 12 15 -7 0 20.7976 8.12091 17 0 -15 7 6.81075 10.189 6 15 0 -7 24.246 11.8336 13 0 -15 7 14.9673 12.6541 7 7 -15 0 11.8382 11.8371 4 -7 -15 0 -12.254 34.1257 9 0 -15 7 -0.7734 10.9456 2 -15 7 0 -4.365 13.141 14 7 15 0 -0.3529 9.30486 10 -7 15 0 -9.5337 12.8012 3 -7 15 0 -13.462 17.2295 14 0 -15 7 11.9478 13.4411 8 -2 -15 7 43.0031 10.5929 6 7 15 -2 56.3451 14.6526 10 -2 15 -7 49.3252 9.45441 16 -15 -7 2 44.3618 13.3854 8 -7 15 2 67.3007 13.3265 3 -15 -7 2 28.3965 15.5539 9 15 2 -7 52.3043 12.2434 13 15 -7 -2 38.7335 10.457 17 -2 -15 7 34.9098 14.0146 8 7 -15 2 44.015 11.8486 4 -2 -15 7 11.0049 12.8762 2 7 15 -2 37.9303 11.7579 1 -7 15 -2 47.6322 12.2424 3 2 -15 7 29.3562 11.4108 6 2 15 -7 41.6996 14.7643 1 -7 -15 2 50.3465 24.3928 9 -15 -2 7 34.8242 10.9118 8 2 15 -7 37.7526 9.81091 13 7 -15 -2 22.6289 23.8386 4 2 -15 7 50.7637 15.5249 7 -15 7 2 32.8189 14.2218 14 -15 -2 7 38.6568 10.8644 12 15 7 -2 46.6506 12.2394 10 -7 15 -2 41.1888 16.0187 14 -7 -15 2 20.8012 21.0074 8 0 -16 0 171.118 33.8364 8 0 -16 0 177.319 31.0813 4 0 16 0 165.206 19.0504 3 0 16 0 147.795 18.0263 10 16 1 -1 37.4645 9.93132 17 1 -16 1 105.529 25.0551 8 -1 -16 1 18.0595 24.3211 8 -1 16 1 8.02786 11.9347 3 -1 16 -1 35.2462 10.6905 1 -1 16 -1 46.7593 13.8595 14 -16 -1 1 38.7642 13.5723 9 -1 -16 -1 -77.577 52.7851 4 -1 -16 1 67.143 19.5829 4 1 16 1 28.6127 9.54987 10 -16 1 1 43.9626 12.4553 9 -1 16 -1 48.2801 14.7661 3 -1 -16 -1 22.0008 24.9793 8 1 16 -1 30.2304 12.2557 14 16 -1 -1 38.3988 9.88128 17 1 16 -1 46.6684 15.1007 10 -1 16 -1 52.3645 13.5296 10 16 1 -1 24.6595 9.2207 10 -16 2 0 11.2518 11.2301 9 16 0 -2 35.0264 9.77506 17 0 -16 2 56.4596 21.4804 8 0 16 -2 24.2163 10.8166 1 -2 -16 0 -8.5471 27.3819 4 0 16 2 25.3844 6.4999 10 0 16 -2 14.6886 13.2678 3 2 16 0 32.1835 11.447 10 16 -2 0 48.3926 8.94625 17 0 16 -2 32.1356 13.5489 14 2 -16 0 45.17 20.2695 4 0 -16 2 37.334 15.4048 4 2 16 0 25.4804 12.0965 3 -16 0 2 29.7196 12.1488 9 -2 -16 0 40.4347 27.3939 8 -2 16 0 37.5491 13.6432 3 0 16 -2 44.0271 13.8478 10 -2 16 -2 11.7706 14.2501 14 2 16 -2 24.1881 10.8405 1 -2 16 -2 26.0053 11.0211 1 -2 -16 2 -23.851 21.1497 8 2 16 -2 11.6019 10.5469 14 2 16 -2 23.7236 15.5587 10 2 16 -2 27.1418 12.8095 3 -2 16 -2 34.9172 13.7763 3 16 2 -2 39.7777 9.80746 10 -2 -16 2 30.3627 15.4134 4 -2 16 2 15.6796 8.76983 3 2 -16 2 26.3513 14.748 4 -16 -2 2 35.4635 13.787 9 -16 -2 2 19.4553 9.83275 8 16 -2 -2 30.8162 9.57918 17 -16 2 2 34.4008 11.3984 9 16 -3 -1 34.7386 9.48525 17 3 16 -1 8.11431 11.4317 3 16 1 -3 36.0841 10.3447 17 3 -16 1 51.1115 14.7178 4 -3 16 1 46.4807 13.0748 3 -1 -16 3 56.9183 17.9652 8 -1 16 -3 17.9057 13.4925 14 -1 -16 3 24.7788 13.8005 4 3 16 -1 24.2966 13.8398 10 -1 16 -3 29.8632 11.3675 1 3 16 -1 23.2349 10.6252 1 3 16 -1 18.445 9.93168 14 -1 16 -3 31.6203 12.9746 3 -16 1 3 26.2408 11.7183 9 -16 -3 1 -10.796 15.8269 9 -1 16 -3 15.0855 11.5694 10 1 16 -3 38.131 14.6091 10 -3 -16 1 15.4926 17.6838 4 -16 -1 3 22.1846 12.4844 9 16 3 -1 52.2036 11.6726 10 -3 16 -1 10.2015 13.7972 3 -3 16 -1 33.3688 10.5031 1 16 -1 -3 27.8545 10.1055 17 1 -16 3 59.2291 17.6163 8 3 -16 -1 53.7844 24.5704 4 -3 -16 1 31.8659 23.0517 8 -16 3 1 31.2453 11.8044 9 -3 16 -1 43.0191 15.5335 14 3 16 1 8.72803 7.59592 10 1 16 -3 29.4538 12.2647 14 3 -16 3 8.99744 12.4557 4 3 16 -3 9.95098 12.4874 3 16 3 -3 18.6199 9.92159 10 16 -3 -3 16.564 10.4825 17 16 3 -3 -3.0164 9.85657 17 -3 -16 3 14.6699 17.9971 8 -16 -3 3 19.6641 10.0234 8 -16 3 3 18.6839 11.6132 9 3 16 -3 27.622 16.0416 10 -16 -3 3 31.7279 13.1378 9 -3 16 -3 4.58158 14.2526 14 -3 16 -3 27.7073 12.3983 1 3 16 -3 8.79558 11.4349 1 -3 16 -3 26.852 12.8436 3 -3 -16 3 30.8424 14.3136 4 0 16 -4 99.6494 18.2471 3 -4 16 0 111.266 19.8321 14 0 -16 4 124.948 20.3817 8 16 -4 0 98.958 14.0623 17 -4 16 0 124.039 17.6 3 4 16 0 101.495 14.5022 10 16 0 -4 144.636 15.8152 17 0 16 -4 132.739 17.5445 1 0 -16 4 122.472 17.8153 4 4 -16 0 155.445 22.3585 4 -4 -16 0 136.846 29.3421 8 -16 0 4 126.141 17.7753 9 0 -16 4 120.687 13.7323 6 -2 -16 4 23.2319 12.2117 4 -2 16 -4 34.0257 12.0333 14 4 16 -2 2.17617 10.9139 1 4 -16 2 8.70924 12.6689 4 -2 -16 4 -15.985 16.4473 8 -16 -4 2 -1.1762 14.0575 9 4 16 -2 9.7752 11.2576 3 -2 16 -4 17.1083 12.9611 1 4 16 -2 14.0665 14.8028 10 16 -4 -2 14.3216 9.01536 17 -2 -16 4 9.24438 9.22543 6 -4 16 2 -1.0428 9.12432 3 -16 -4 2 -12.197 12.0642 8 -16 2 4 16.7947 11.1357 9 2 16 -4 4.74836 12.0761 1 -4 16 -2 -14.666 15.2369 14 -4 16 -2 14.3065 11.5584 1 16 4 -2 5.53429 10.5791 10 -16 -2 4 -5.937 12.7102 9 2 -16 4 7.45981 8.1371 6 -4 16 -2 7.51525 12.6496 3 16 -2 -4 17.3995 10.2986 17 2 16 -4 -4.8883 14.1911 10 -4 -16 2 24.5465 21.1962 8 16 4 -2 10.7824 9.26913 17 2 -16 4 15.5398 12.001 4 -4 -16 2 -1.0745 13.4587 4 16 -5 -1 -12.227 9.71075 17 5 16 -1 40.856 12.4118 1 -1 -16 5 16.7028 12.0944 4 -16 -5 1 -12.712 20.0394 9 -1 16 -5 28.2805 14.3134 1 -1 -16 5 8.64003 15.9931 8 5 -16 1 14.2912 13.5427 4 -16 1 5 58.5084 14.6228 9 16 -1 -5 9.31166 10.8755 17 -5 -16 1 12.5581 25.0241 8 -5 16 -1 4.77886 15.5893 14 -16 -1 5 24.6101 13.9127 9 -5 16 -1 35.7916 12.1058 1 1 -16 5 47.9611 15.2229 8 5 -16 -1 15.5456 20.1268 4 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 N1 Co1 N1 110.8(3) 46 3_655 ? N1 Co1 N1 106.9(5) 3_655 . ? N1 Co1 N1 110.8(3) 46 . ? N1 Co1 N1 106.9(5) 46 48_554 ? N1 Co1 N1 110.8(3) 3_655 48_554 ? N1 Co1 N1 110.8(3) 48_554 . ? C2 N1 Co1 127.7(6) . . ? C2 N1 C1 105.5(9) . . ? C1 N1 Co1 126.4(8) . . ? N1 C2 N1 113.9(11) 14_665 . ? N1 C2 C3 123.0(5) . . ? N1 C2 C3 123.0(5) 14_665 . ? N1 C1 C1 107.6(7) . 14_665 ? N1 C1 H1 126.2 . . ? C1 C1 H1 126.2 14_665 . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N4 N5 N4 173(9) 2_665 . ? N2 N3 N3 0.000(3) . 3_655 ? N12 N11 N12 86(10) 12_654 . ? N12 N11 N12 86(10) 12_654 6_665 ? N12 N11 N12 86(10) 6_665 . ? N12 N11 N10 152(10) 12_654 12_654 ? N12 N11 N10 152(10) 6_665 6_665 ? N12 N11 N10 74(10) 12_654 6_665 ? N12 N11 N10 74(10) 6_665 12_654 ? N12 N11 N10 74(10) . 12_654 ? N12 N11 N10 74(10) . 6_665 ? N10 N11 N10 117(10) . 6_665 ? N10 N11 N10 117(10) . 12_654 ? N10 N11 N10 117(10) 12_654 6_665 ? N11 N12 N12 47(10) . 6_665 ? N11 N12 N12 47(10) . 12_654 ? N12 N12 N12 59.99(3) 12_654 6_665 ? N15 N13 N15 112(9) 12_654 . ? N15 N13 N15 112(9) 6_665 . ? N15 N13 N15 112(9) 6_665 12_654 ? N11 N10 N10 32(7) . 12_654 ? N11 N10 N10 136(10) . 2_665 ? N11 N10 N10 32(7) . 6_665 ? N10 N10 N10 119.998(12) 6_665 2_665 ? N10 N10 N10 60.000(16) 12_654 6_665 ? N10 N10 N10 119.998(15) 12_654 2_665 ? N13 N15 N15 34(5) . 6_665 ? N13 N15 N15 34(5) . 12_654 ? N15 N15 N15 60.000(14) 6_665 12_654 ? N3 N2 N3 180.000(17) . 3_655 ? 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 Co1 N1 1.972(9) 46 ? Co1 N1 1.972(9) 48_554 ? Co1 N1 1.972(9) 3_655 ? Co1 N1 1.972(9) . ? N1 C2 1.331(9) . ? N1 C1 1.382(10) . ? C2 C3 1.52(2) . ? C1 C1 1.39(3) 14_665 ? C1 H1 1.0770 . ? C3 H3A 1.0831 . ? C3 H3B 1.0831 . ? C3 H3C 1.0831 . ? N5 N4 1.05(3) 2_665 ? N5 N4 1.05(3) . ? N8 N9 0.96(2) . ? N3 N3 1.23(6) 3_655 ? N3 N2 0.62(3) . ? N11 N12 0.63(14) 12_654 ? N11 N12 0.63(14) 6_665 ? N11 N12 0.63(14) . ? N11 N10 0.93(17) 12_654 ? N11 N10 0.93(17) 6_665 ? N11 N10 0.93(17) . ? N12 N12 0.86(14) 12_654 ? N12 N12 0.86(14) 6_665 ? N13 N15 0.94(13) 6_665 ? N13 N15 0.94(13) 12_654 ? N13 N15 0.94(13) . ? N10 N10 1.6(3) 6_665 ? N10 N10 1.9(4) 2_665 ? N10 N10 1.6(3) 12_654 ? N15 N15 1.6(2) 6_665 ? N15 N15 1.6(2) 12_654 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 N1 C2 N1 173.2(5) . . . 14_665 ? Co1 N1 C2 C3 -2.9(18) . . . . ? Co1 N1 C1 C1 -173.0(6) . . . 14_665 ? C2 N1 C1 C1 -0.4(9) . . . 14_665 ? C1 N1 C2 N1 0.7(16) . . . 14_665 ? C1 N1 C2 C3 -175.4(13) . . . . ? N12 N11 N12 N12 86(24) 12_654 . . 6_665 ? N12 N11 N12 N12 -86(24) 6_665 . . 12_654 ? N10 N11 N10 N10 144(70) 6_665 . . 12_654 ? N10 N11 N10 N10 72(35) 6_665 . . 2_665 ? N10 N11 N10 N10 -144(70) 12_654 . . 6_665 ? N10 N11 N10 N10 -72(35) 12_654 . . 2_665 ? N15 N13 N15 N15 -126(27) 12_654 . . 6_665 ? N15 N13 N15 N15 126(27) 6_665 . . 12_654 ?