data_npat _audit_creation_date 2018-07-17 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2014/7' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C27 H29 N3 O5' _chemical_formula_sum 'C27 H29 N3 O5' _chemical_formula_weight 475.53 _chemical_absolute_configuration s _chemical_melting_point ? _chemical_oxdiff_formula 'C H N O' 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 4 _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.9049(6) _cell_length_b 17.9673(13) _cell_length_c 10.1305(7) _cell_angle_alpha 90 _cell_angle_beta 106.637(9) _cell_angle_gamma 90 _cell_volume 1204.20(17) _cell_formula_units_Z 2 _cell_measurement_reflns_used 1923 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 24.9720 _cell_measurement_theta_min 2.2420 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.91961 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'plate' _exptl_crystal_F_000 506 _exptl_crystal_size_max 0.248 _exptl_crystal_size_mid 0.187 _exptl_crystal_size_min 0.107 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_unetI/netI 0.0502 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 3435 _diffrn_reflns_point_group_measured_fraction_full 0.644 _diffrn_reflns_point_group_measured_fraction_max 0.644 _diffrn_reflns_theta_full 25.020 _diffrn_reflns_theta_max 25.020 _diffrn_reflns_theta_min 2.098 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 7.9580 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -5.00 26.00 1.0000 130.0000 omega____ theta____ kappa____ phi______ frames - -25.7617 -99.0000 -30.0000 31 #__ type_ start__ end____ width___ exp.time_ 2 omega 50.00 110.00 1.0000 130.0000 omega____ theta____ kappa____ phi______ frames - 27.1679 178.0000 -60.0000 60 #__ type_ start__ end____ width___ exp.time_ 3 omega -41.00 88.00 1.0000 130.0000 omega____ theta____ kappa____ phi______ frames - 27.1679 19.0000 60.0000 129 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0272512000 _diffrn_orient_matrix_UB_12 0.0215006000 _diffrn_orient_matrix_UB_13 -0.0506814000 _diffrn_orient_matrix_UB_21 0.0534935000 _diffrn_orient_matrix_UB_22 -0.0308578000 _diffrn_orient_matrix_UB_23 -0.0156774000 _diffrn_orient_matrix_UB_31 -0.0888027000 _diffrn_orient_matrix_UB_32 -0.0120372000 _diffrn_orient_matrix_UB_33 -0.0502498000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.259 _reflns_Friedel_fraction_full 0.275 _reflns_Friedel_fraction_max 0.275 _reflns_number_gt 2588 _reflns_number_total 2739 _reflns_odcompleteness_completeness 91.57 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 25.63 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _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)' _refine_diff_density_max 0.494 _refine_diff_density_min -0.374 _refine_diff_density_rms 0.059 _refine_ls_abs_structure_details ; Flack x determined using 507 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -1.0(10) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 320 _refine_ls_number_reflns 2739 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0423 _refine_ls_restrained_S_all 0.971 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1229 _refine_ls_wR_factor_ref 0.1275 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Riding coordinates: N007(H007) 2.b Ternary CH refined with riding coordinates: C00E(H00E) 2.c Secondary CH2 refined with riding coordinates: C00U(H00A,H00B) 2.d Aromatic/amide H refined with riding coordinates: N006(H006), N008(H008), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W), C00Y(H00Y) 2.e Idealised Me refined as rotating group: C00V(H00C,H00D,H00F), C00X(H00I,H00L,H00P), C00Z(H00U,H00V,H00X) 2.f Idealised tetrahedral OH refined as rotating group: O004(H004) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 O001 O 0.4958(3) 0.41948(17) 0.3830(3) 0.0221(6) Uani 1 1 d . . . . . O002 O 0.5947(3) 0.59844(16) 0.2637(2) 0.0219(6) Uani 1 1 d . . . . . O003 O 0.8149(4) 0.48477(17) 0.6747(3) 0.0296(7) Uani 1 1 d . . . . . O004 O 0.4076(4) 0.67784(17) 1.0347(3) 0.0263(6) Uani 1 1 d . . . . . H004 H 0.4691 0.6537 1.1025 0.039 Uiso 1 1 calc GR . . . . O5 O 1.0990(4) 0.54751(17) 0.6791(3) 0.0297(7) Uani 1 1 d . . . . . N006 N 0.2435(4) 0.49721(18) 0.3912(3) 0.0166(7) Uani 1 1 d . . . . . H006 H 0.1521 0.5066 0.4314 0.020 Uiso 1 1 calc R . . . . N007 N -0.0890(4) 0.3950(2) 0.3811(3) 0.0224(7) Uani 1 1 d . . . . . H007 H -0.1047 0.4410 0.3989 0.027 Uiso 1 1 d R . . . . N008 N 0.5873(4) 0.57901(19) 0.4817(3) 0.0184(7) Uani 1 1 d . . . . . H008 H 0.5133 0.5680 0.5342 0.022 Uiso 1 1 calc R . . . . C009 C 0.8983(6) 0.5360(2) 0.6379(4) 0.0218(8) Uani 1 1 d . . . . . C00A C 0.3448(5) 0.4318(2) 0.4192(3) 0.0178(8) Uani 1 1 d . . . . . C00B C -0.0981(5) 0.3864(2) 0.2400(4) 0.0203(8) Uani 1 1 d . . . . . C00C C 0.5042(5) 0.5772(2) 0.3448(3) 0.0182(8) Uani 1 1 d . . . . . C00D C 0.7100(5) 0.6740(2) 0.7336(4) 0.0194(8) Uani 1 1 d . . . . . C00E C 0.7960(5) 0.5987(2) 0.5441(4) 0.0195(8) Uani 1 1 d . . . . . H00E H 0.8619 0.6040 0.4708 0.023 Uiso 1 1 calc R . . . . C00F C 0.5111(5) 0.6761(2) 0.9387(4) 0.0196(8) Uani 1 1 d . . . . . C00G C 0.7914(6) 0.6381(2) 0.8592(4) 0.0238(8) Uani 1 1 d . . . . . H00G H 0.9148 0.6136 0.8755 0.029 Uiso 1 1 calc R . . . . C00H C 0.1604(6) 0.2869(2) 0.6945(4) 0.0239(9) Uani 1 1 d . . . . . H00H H 0.1226 0.2572 0.7581 0.029 Uiso 1 1 calc R . . . . C00I C 0.0655(5) 0.3630(2) 0.4893(3) 0.0183(8) Uani 1 1 d . . . . . C00J C 0.5277(5) 0.7121(2) 0.7142(4) 0.0222(8) Uani 1 1 d . . . . . H00J H 0.4710 0.7368 0.6315 0.027 Uiso 1 1 calc R . . . . C00K C 0.4305(5) 0.7137(2) 0.8155(4) 0.0227(8) Uani 1 1 d . . . . . H00K H 0.3103 0.7401 0.8012 0.027 Uiso 1 1 calc R . . . . C00L C 0.2819(5) 0.5527(2) 0.2961(3) 0.0191(8) Uani 1 1 d . . . . . C00M C 0.0133(6) 0.3172(2) 0.5849(4) 0.0219(8) Uani 1 1 d . . . . . H00M H -0.1221 0.3068 0.5749 0.026 Uiso 1 1 calc R . . . . C00N C -0.2633(6) 0.4163(3) 0.0025(4) 0.0322(10) Uani 1 1 d . . . . . H00N H -0.3658 0.4408 -0.0629 0.039 Uiso 1 1 calc R . . . . C00O C 0.0230(5) 0.3357(2) 0.0572(4) 0.0241(8) Uani 1 1 d . . . . . H00O H 0.1155 0.3067 0.0291 0.029 Uiso 1 1 calc R . . . . C00P C 0.2697(5) 0.3784(2) 0.5067(3) 0.0177(8) Uani 1 1 d . . . . . C00Q C 0.0369(5) 0.3413(2) 0.1970(4) 0.0201(8) Uani 1 1 d . . . . . H00Q H 0.1361 0.3149 0.2615 0.024 Uiso 1 1 calc R . . . . C00R C -0.1267(6) 0.3730(3) -0.0392(4) 0.0302(10) Uani 1 1 d . . . . . H00R H -0.1358 0.3690 -0.1323 0.036 Uiso 1 1 calc R . . . . C00S C 0.3633(6) 0.3004(2) 0.7107(4) 0.0254(9) Uani 1 1 d . . . . . H00S H 0.4621 0.2794 0.7837 0.030 Uiso 1 1 calc R . . . . C00T C 0.4164(5) 0.3457(2) 0.6158(3) 0.0202(8) Uani 1 1 d . . . . . H00T H 0.5523 0.3545 0.6250 0.024 Uiso 1 1 calc R . . . . C00U C 0.8165(5) 0.6731(2) 0.6227(4) 0.0209(8) Uani 1 1 d . . . . . H00A H 0.9588 0.6834 0.6643 0.025 Uiso 1 1 calc R . . . . H00B H 0.7619 0.7126 0.5574 0.025 Uiso 1 1 calc R . . . . C00V C 0.1553(5) 0.6214(2) 0.3026(4) 0.0228(8) Uani 1 1 d . . . . . H00C H 0.0146 0.6084 0.2747 0.034 Uiso 1 1 calc GR . . . . H00D H 0.1800 0.6590 0.2421 0.034 Uiso 1 1 calc GR . . . . H00F H 0.1917 0.6401 0.3952 0.034 Uiso 1 1 calc GR . . . . C00W C 0.6924(5) 0.6382(2) 0.9598(4) 0.0244(9) Uani 1 1 d . . . . . H00W H 0.7474 0.6128 1.0419 0.029 Uiso 1 1 calc R . . . . C00X C 0.2301(5) 0.5223(2) 0.1492(4) 0.0234(9) Uani 1 1 d . . . . . H00I H 0.3167 0.4809 0.1462 0.035 Uiso 1 1 calc GR . . . . H00L H 0.2492 0.5606 0.0882 0.035 Uiso 1 1 calc GR . . . . H00P H 0.0917 0.5062 0.1210 0.035 Uiso 1 1 calc GR . . . . C00Y C -0.2494(5) 0.4238(3) 0.1411(4) 0.0272(9) Uani 1 1 d . . . . . H00Y H -0.3409 0.4538 0.1682 0.033 Uiso 1 1 calc R . . . . C00Z C 1.2174(7) 0.4976(3) 0.7815(4) 0.0398(12) Uani 1 1 d . . . . . H00U H 1.2106 0.4484 0.7436 0.060 Uiso 1 1 calc GR . . . . H00V H 1.1652 0.4970 0.8597 0.060 Uiso 1 1 calc GR . . . . H00X H 1.3554 0.5141 0.8096 0.060 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0135(11) 0.0266(16) 0.0275(12) -0.0004(13) 0.0077(10) 0.0020(11) O002 0.0196(12) 0.0292(17) 0.0182(12) 0.0006(12) 0.0073(10) -0.0029(12) O003 0.0376(16) 0.0222(17) 0.0260(14) 0.0033(13) 0.0041(12) -0.0010(13) O004 0.0306(14) 0.0267(17) 0.0244(13) 0.0036(13) 0.0123(11) 0.0021(12) O5 0.0238(14) 0.0304(18) 0.0307(14) -0.0009(14) 0.0011(11) 0.0060(13) N006 0.0163(14) 0.0134(16) 0.0221(15) 0.0005(14) 0.0086(12) -0.0005(13) N007 0.0209(14) 0.0205(17) 0.0263(16) 0.0002(14) 0.0077(13) 0.0036(14) N008 0.0174(14) 0.0240(18) 0.0149(13) -0.0002(14) 0.0061(11) -0.0018(13) C009 0.0250(19) 0.022(2) 0.0170(17) -0.0076(16) 0.0040(15) 0.0000(17) C00A 0.0173(16) 0.016(2) 0.0203(16) -0.0023(15) 0.0053(14) -0.0017(15) C00B 0.0145(16) 0.024(2) 0.0210(17) -0.0038(16) 0.0024(14) -0.0069(16) C00C 0.0189(17) 0.0160(19) 0.0200(16) -0.0024(16) 0.0063(14) 0.0002(15) C00D 0.0219(17) 0.0131(19) 0.0221(17) -0.0018(16) 0.0045(14) -0.0019(15) C00E 0.0160(16) 0.026(2) 0.0182(16) -0.0009(16) 0.0072(13) -0.0025(16) C00F 0.0229(17) 0.0140(19) 0.0225(17) -0.0041(16) 0.0075(14) -0.0054(15) C00G 0.0246(18) 0.023(2) 0.0230(18) -0.0007(17) 0.0051(15) 0.0066(17) C00H 0.039(2) 0.0117(19) 0.0242(19) 0.0005(16) 0.0137(17) -0.0013(17) C00I 0.0210(17) 0.0161(19) 0.0178(17) -0.0009(16) 0.0054(14) 0.0013(15) C00J 0.0252(18) 0.018(2) 0.0208(17) 0.0052(16) 0.0024(15) 0.0001(16) C00K 0.0177(16) 0.022(2) 0.0281(19) 0.0000(18) 0.0053(16) 0.0042(16) C00L 0.0184(18) 0.020(2) 0.0195(16) 0.0029(16) 0.0059(14) -0.0005(15) C00M 0.0242(18) 0.018(2) 0.0266(18) -0.0046(17) 0.0126(16) -0.0036(16) C00N 0.0273(19) 0.033(3) 0.0292(19) 0.005(2) -0.0036(16) 0.0063(19) C00O 0.0264(19) 0.017(2) 0.0275(19) -0.0041(18) 0.0060(16) 0.0021(17) C00P 0.0205(16) 0.017(2) 0.0167(16) -0.0017(15) 0.0076(14) 0.0023(15) C00Q 0.0213(17) 0.0145(19) 0.0236(17) -0.0013(17) 0.0048(14) 0.0005(16) C00R 0.033(2) 0.029(3) 0.0240(19) -0.0029(19) 0.0012(16) -0.0013(19) C00S 0.032(2) 0.018(2) 0.0238(18) 0.0023(17) 0.0045(16) 0.0039(18) C00T 0.0191(17) 0.019(2) 0.0228(17) -0.0015(16) 0.0057(14) 0.0028(16) C00U 0.0214(17) 0.019(2) 0.0213(17) 0.0033(16) 0.0048(14) -0.0040(16) C00V 0.0233(18) 0.019(2) 0.0261(18) 0.0041(17) 0.0073(15) 0.0010(16) C00W 0.031(2) 0.020(2) 0.0196(17) 0.0008(17) 0.0032(16) 0.0023(17) C00X 0.0213(18) 0.025(2) 0.0215(17) 0.0027(17) 0.0022(14) -0.0038(17) C00Y 0.0174(16) 0.026(2) 0.037(2) 0.003(2) 0.0058(16) 0.0048(17) C00Z 0.038(2) 0.039(3) 0.031(2) -0.007(2) -0.0084(19) 0.017(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O001 C00A 1.221(4) . ? O002 C00C 1.226(4) . ? O003 C009 1.201(5) . ? O004 H004 0.8200 . ? O004 C00F 1.362(4) . ? O5 C009 1.344(5) . ? O5 C00Z 1.436(5) . ? N006 H006 0.8600 . ? N006 C00A 1.355(5) . ? N006 C00L 1.462(5) . ? N007 H007 0.8603 . ? N007 C00B 1.421(5) . ? N007 C00I 1.415(5) . ? N008 H008 0.8600 . ? N008 C00C 1.341(4) . ? N008 C00E 1.443(4) . ? C009 C00E 1.512(6) . ? C00A C00P 1.496(5) . ? C00B C00Q 1.396(5) . ? C00B C00Y 1.395(5) . ? C00C C00L 1.537(5) . ? C00D C00G 1.393(5) . ? C00D C00J 1.396(5) . ? C00D C00U 1.510(5) . ? C00E H00E 0.9800 . ? C00E C00U 1.541(6) . ? C00F C00K 1.388(5) . ? C00F C00W 1.386(5) . ? C00G H00G 0.9300 . ? C00G C00W 1.380(5) . ? C00H H00H 0.9300 . ? C00H C00M 1.384(5) . ? C00H C00S 1.385(6) . ? C00I C00M 1.395(5) . ? C00I C00P 1.397(5) . ? C00J H00J 0.9300 . ? C00J C00K 1.378(5) . ? C00K H00K 0.9300 . ? C00L C00V 1.526(5) . ? C00L C00X 1.528(5) . ? C00M H00M 0.9300 . ? C00N H00N 0.9300 . ? C00N C00R 1.380(6) . ? C00N C00Y 1.386(6) . ? C00O H00O 0.9300 . ? C00O C00Q 1.395(5) . ? C00O C00R 1.376(6) . ? C00P C00T 1.397(5) . ? C00Q H00Q 0.9300 . ? C00R H00R 0.9300 . ? C00S H00S 0.9300 . ? C00S C00T 1.386(6) . ? C00T H00T 0.9300 . ? C00U H00A 0.9700 . ? C00U H00B 0.9700 . ? C00V H00C 0.9600 . ? C00V H00D 0.9600 . ? C00V H00F 0.9600 . ? C00W H00W 0.9300 . ? C00X H00I 0.9600 . ? C00X H00L 0.9600 . ? C00X H00P 0.9600 . ? C00Y H00Y 0.9300 . ? C00Z H00U 0.9600 . ? C00Z H00V 0.9600 . ? C00Z H00X 0.9600 . ? 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 C00F O004 H004 109.5 . . ? C009 O5 C00Z 116.8(3) . . ? C00A N006 H006 118.4 . . ? C00A N006 C00L 123.3(3) . . ? C00L N006 H006 118.4 . . ? C00B N007 H007 110.1 . . ? C00I N007 H007 109.9 . . ? C00I N007 C00B 122.8(3) . . ? C00C N008 H008 118.8 . . ? C00C N008 C00E 122.5(3) . . ? C00E N008 H008 118.8 . . ? O003 C009 O5 124.4(4) . . ? O003 C009 C00E 126.0(3) . . ? O5 C009 C00E 109.6(3) . . ? O001 C00A N006 121.9(3) . . ? O001 C00A C00P 122.1(3) . . ? N006 C00A C00P 115.7(3) . . ? C00Q C00B N007 122.4(3) . . ? C00Y C00B N007 118.6(4) . . ? C00Y C00B C00Q 119.0(3) . . ? O002 C00C N008 122.4(3) . . ? O002 C00C C00L 121.9(3) . . ? N008 C00C C00L 115.5(3) . . ? C00G C00D C00J 117.9(3) . . ? C00G C00D C00U 121.3(3) . . ? C00J C00D C00U 120.8(3) . . ? N008 C00E C009 108.7(3) . . ? N008 C00E H00E 108.3 . . ? N008 C00E C00U 111.8(3) . . ? C009 C00E H00E 108.3 . . ? C009 C00E C00U 111.3(3) . . ? C00U C00E H00E 108.3 . . ? O004 C00F C00K 118.3(3) . . ? O004 C00F C00W 122.5(3) . . ? C00W C00F C00K 119.3(3) . . ? C00D C00G H00G 119.4 . . ? C00W C00G C00D 121.1(3) . . ? C00W C00G H00G 119.4 . . ? C00M C00H H00H 119.6 . . ? C00M C00H C00S 120.8(4) . . ? C00S C00H H00H 119.6 . . ? C00M C00I N007 119.4(3) . . ? C00M C00I C00P 118.8(3) . . ? C00P C00I N007 121.8(3) . . ? C00D C00J H00J 119.4 . . ? C00K C00J C00D 121.1(3) . . ? C00K C00J H00J 119.4 . . ? C00F C00K H00K 119.9 . . ? C00J C00K C00F 120.3(3) . . ? C00J C00K H00K 119.9 . . ? N006 C00L C00C 109.7(3) . . ? N006 C00L C00V 108.0(3) . . ? N006 C00L C00X 111.2(3) . . ? C00V C00L C00C 106.6(3) . . ? C00V C00L C00X 110.7(3) . . ? C00X C00L C00C 110.4(3) . . ? C00H C00M C00I 120.8(3) . . ? C00H C00M H00M 119.6 . . ? C00I C00M H00M 119.6 . . ? C00R C00N H00N 119.7 . . ? C00R C00N C00Y 120.7(4) . . ? C00Y C00N H00N 119.7 . . ? C00Q C00O H00O 119.8 . . ? C00R C00O H00O 119.8 . . ? C00R C00O C00Q 120.3(4) . . ? C00I C00P C00A 124.1(3) . . ? C00T C00P C00A 116.3(3) . . ? C00T C00P C00I 119.5(3) . . ? C00B C00Q H00Q 120.0 . . ? C00O C00Q C00B 120.0(3) . . ? C00O C00Q H00Q 120.0 . . ? C00N C00R H00R 120.1 . . ? C00O C00R C00N 119.8(4) . . ? C00O C00R H00R 120.1 . . ? C00H C00S H00S 120.7 . . ? C00H C00S C00T 118.7(4) . . ? C00T C00S H00S 120.7 . . ? C00P C00T H00T 119.3 . . ? C00S C00T C00P 121.3(3) . . ? C00S C00T H00T 119.3 . . ? C00D C00U C00E 113.7(3) . . ? C00D C00U H00A 108.8 . . ? C00D C00U H00B 108.8 . . ? C00E C00U H00A 108.8 . . ? C00E C00U H00B 108.8 . . ? H00A C00U H00B 107.7 . . ? C00L C00V H00C 109.5 . . ? C00L C00V H00D 109.5 . . ? C00L C00V H00F 109.5 . . ? H00C C00V H00D 109.5 . . ? H00C C00V H00F 109.5 . . ? H00D C00V H00F 109.5 . . ? C00F C00W H00W 119.9 . . ? C00G C00W C00F 120.2(3) . . ? C00G C00W H00W 119.9 . . ? C00L C00X H00I 109.5 . . ? C00L C00X H00L 109.5 . . ? C00L C00X H00P 109.5 . . ? H00I C00X H00L 109.5 . . ? H00I C00X H00P 109.5 . . ? H00L C00X H00P 109.5 . . ? C00B C00Y H00Y 120.0 . . ? C00N C00Y C00B 120.1(4) . . ? C00N C00Y H00Y 120.0 . . ? O5 C00Z H00U 109.5 . . ? O5 C00Z H00V 109.5 . . ? O5 C00Z H00X 109.5 . . ? H00U C00Z H00V 109.5 . . ? H00U C00Z H00X 109.5 . . ? H00V C00Z H00X 109.5 . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 -21 1 37.29 6.01 0 -21 2 21.44 4.8 0 -20 0 201.85 13.08 0 -20 1 22.11 4.7 0 -20 2 77.05 8.32 0 -20 3 16.24 4.17 0 -20 4 25.96 5.01 0 -19 0 11.15 3.46 0 -19 -1 11.27 3.1 0 -19 1 6.17 2.87 0 -19 2 10.79 3.58 0 -19 3 10.01 3.71 0 -19 4 13.76 4.18 0 -19 5 66.94 8.12 0 -18 0 56 6.23 0 -18 -1 63.37 6.53 0 -18 1 77.34 7.58 0 -18 2 110.59 9.58 0 -18 3 54.44 6.79 0 -18 4 15.93 4.11 0 -18 5 7.25 3.11 0 -18 6 100.86 9.91 0 -17 0 16.02 3.61 0 -17 -1 102.34 7.98 0 -17 1 120.64 9.35 0 -17 2 43.37 5.75 0 -17 -2 39.7 4.87 0 -17 3 3.02 2.66 0 -17 4 44.16 6.16 0 -17 5 6.46 3.53 0 -17 6 21.25 4.89 0 -17 7 102.49 9.93 0 -16 0 270.53 14.02 0 -16 1 35.12 5.01 0 -16 -1 31.92 4.2 0 -16 -2 73.53 6.25 0 -16 2 79.85 7.37 0 -16 3 262.05 14.55 0 -16 4 16.81 4.24 0 -16 5 23.06 4.56 0 -16 6 22.17 4.79 0 -16 7 23.57 5.2 0 -15 0 41.02 4.9 0 -15 -1 21.62 3.45 0 -15 1 29.69 4.4 0 -15 2 415.33 18.1 0 -15 -2 340.92 16 0 -15 -3 176.89 10.65 0 -15 3 196.19 12 0 -15 4 67.85 7.02 0 -15 5 94.1 8.46 0 -15 6 34.02 5.63 0 -15 7 28.23 5.4 0 -15 8 165.31 12.63 0 -14 0 97.17 7.65 0 -14 1 47.31 5.26 0 -14 -1 37.11 4.2 0 -14 2 74.69 6.66 0 -14 -2 61.1 5.69 0 -14 -3 265.64 13.51 0 -14 3 296.48 14.95 0 -14 4 160.46 10.74 0 -14 5 20.23 4.05 0 -14 6 115.6 9.67 0 -14 7 26.49 5.01 0 -14 8 56.79 7.16 0 -13 0 59.02 5.28 0 -13 1 64.09 5.72 0 -13 -1 54.06 4.99 0 -13 2 178.13 10.6 0 -13 -2 181.01 10.01 0 -13 3 292.14 14.5 0 -13 4 46.47 5.49 0 -13 5 32.1 5.02 0 -13 6 22.65 4.57 0 -13 7 34.44 5.53 0 -13 8 25.59 5.11 0 -13 9 5.58 3.09 0 -12 0 219.41 8.46 0 -12 0 244.48 11.36 0 -12 -1 24.31 3.25 0 -12 1 33.33 4.04 0 -12 -2 235.53 11.63 0 -12 2 246.05 12.29 0 -12 3 82.01 6.85 0 -12 4 114.62 8.54 0 -12 5 473.65 20.27 0 -12 6 146.25 10.36 0 -12 7 53.9 6.52 0 -12 8 67.55 7.43 0 -12 9 20.87 4.53 0 -11 0 24.67 3.52 0 -11 0 19.62 1.87 0 -11 -1 411.73 16.54 0 -11 1 428.32 13.71 0 -11 1 507.33 17.59 0 -11 2 31.67 3.95 0 -11 3 163.64 9.74 0 -11 4 108.69 8 0 -11 5 43.02 5.25 0 -11 6 163.04 10.75 0 -11 7 45.25 5.77 0 -11 8 143.48 10.8 0 -11 9 158.22 11.68 0 -10 0 499.12 17.3 0 -10 0 469.88 14.84 0 -10 -1 267.76 12.21 0 -10 1 333.45 13.29 0 -10 1 314.06 10.15 0 -10 2 155.13 6.03 0 -10 2 174.2 9.15 0 -10 3 65.51 5.7 0 -10 4 574.6 21.75 0 -10 5 276.69 13.68 0 -10 6 81.74 7.33 0 -10 7 336.03 16.52 0 -10 8 33.69 5.21 0 -10 9 4.47 2.74 0 -10 10 24.43 4.88 0 -9 0 2.46 0.76 0 -9 0 3.82 1.67 0 -9 -1 10.62 2.23 0 -9 1 16.4 1.49 0 -9 1 17.37 2.51 0 -9 2 658.29 21.07 0 -9 2 545.7 16.87 0 -9 3 116.46 7.41 0 -9 4 42.3 4.73 0 -9 5 91.08 7.17 0 -9 6 32.01 4.58 0 -9 7 561.33 22.78 0 -9 8 17.44 4 0 -9 9 84.35 8.21 0 -9 10 45.11 6.27 0 -8 0 200.97 7.17 0 -8 0 217.36 9.4 0 -8 1 241.27 9.85 0 -8 1 219.02 7.52 0 -8 2 8.42 2.18 0 -8 3 979.28 31.26 0 -8 4 301.91 13.31 0 -8 5 46.13 4.92 0 -8 6 16.43 3.26 0 -8 7 119.28 8.63 0 -8 8 145.3 10.01 0 -8 9 4.02 2.38 0 -8 10 0.82 2.06 0 -7 0 23.67 1.83 0 -7 0 29.63 2.8 0 -7 1 62.19 4.17 0 -7 1 53.29 2.67 0 -7 2 22.59 2.91 0 -7 3 633.41 21.58 0 -7 4 306.62 13.11 0 -7 5 34.59 4.29 0 -7 6 88.81 6.84 0 -7 7 28.13 4.36 0 -7 8 19.8 3.76 0 -7 9 174.77 11.43 0 -7 10 90.94 8.34 0 -6 0 1503.37 40.85 0 -6 0 1411.48 38.92 0 -6 1 1043.71 29.51 0 -6 1 1173.51 31.82 0 -6 2 56.96 4.24 0 -6 3 108.83 6.45 0 -6 4 87.14 5.92 0 -6 5 97.65 6.68 0 -6 6 168.51 9.46 0 -6 7 370.41 16.45 0 -6 8 121.93 8.65 0 -6 9 113.47 8.79 0 -6 10 1.81 1.87 0 -6 11 61.79 6.95 0 -5 0 4.14 1.28 0 -5 0 4.39 0.76 0 -5 1 9999 261.93 0 -5 2 3991.6 107.33 0 -5 3 1048.74 31.57 0 -5 4 206 9.52 0 -5 5 96.15 6.34 0 -5 6 70.09 5.73 0 -5 7 84.51 6.67 0 -5 8 27.26 4.2 0 -5 9 44.5 5.32 0 -5 10 60.81 6.52 0 -5 11 6.1 2.73 0 -4 0 5141.62 138.32 0 -4 0 5310.42 137.12 0 -4 1 2253.17 61.09 0 -4 2 2782.12 75.46 0 -4 3 36.98 3.29 0 -4 4 653.15 21.45 0 -4 5 813.95 26.49 0 -4 6 109.46 7.1 0 -4 7 35.67 4.3 0 -4 7 37.33 4.24 0 -4 8 240.93 12.39 0 -4 9 133.52 9.19 0 -4 10 29.21 4.51 0 -4 11 5.32 2.46 0 -3 0 0.3 0.32 0 -3 0 1.23 0.76 0 -3 1 536.78 16.01 0 -3 2 426.54 13.71 0 -3 3 2103.95 58.15 0 -3 4 472.2 16.18 0 -3 4 485.94 16.49 0 -3 5 105.72 6.19 0 -3 5 102.58 6.28 0 -3 6 192.2 9.58 0 -3 7 202.5 10.34 0 -3 7 193.51 10.17 0 -3 8 452.71 18.35 0 -3 8 442.89 18.35 0 -3 9 2.38 2.08 0 -3 9 5.06 2.59 0 -3 10 112.43 8.71 0 -3 10 118.36 9.06 0 -3 11 6.7 2.95 0 -3 11 11.94 3.15 0 -2 0 1916.3 50.82 0 -2 1 1608.55 43.37 0 -2 2 766.25 22.22 0 -2 3 173.38 7.08 0 -2 3 167.72 6.86 0 -2 4 834.54 25.71 0 -2 4 849.61 25.45 0 -2 5 952.2 29.17 0 -2 5 954.56 29.39 0 -2 6 184.38 9.04 0 -2 7 75.87 5.69 0 -2 7 65.64 5.45 0 -2 8 147.6 9.08 0 -2 8 150.63 9.09 0 -2 9 97.27 7.7 0 -2 9 102.33 7.71 0 -2 10 181.74 11.11 0 -2 10 167.6 11 0 -2 11 59.11 6.61 0 -2 11 56.47 6.47 0 -1 1 832.94 22.78 0 -1 2 531.93 15.57 0 -1 2 534.25 15.78 0 -1 3 288.97 9.94 0 -1 3 289.56 10.11 0 -1 4 696.58 21.29 0 -1 4 673.4 21.1 0 -1 5 44.92 3.71 0 -1 5 47.56 3.87 0 -1 6 157.95 8.04 0 -1 7 251.8 11.48 0 -1 7 247.52 11.58 0 -1 8 125.96 8.18 0 -1 8 139.52 8.43 0 -1 9 22.56 3.58 0 -1 9 19.83 3.44 0 -1 10 95.86 7.8 0 -1 10 94.12 7.91 0 -1 11 18.85 3.98 0 -1 11 18.23 3.84 0 0 1 2437.82 63.97 0 0 2 272.19 8.66 0 0 3 2538.66 68.31 0 0 4 17.74 2.27 0 0 4 18.3 2.14 0 0 5 0.67 1.17 0 0 5 0.6 0.99 0 0 6 131.18 7.06 0 0 7 3.66 1.84 0 0 7 2.78 1.57 0 0 8 41.85 4.67 0 0 8 44.95 4.6 0 0 9 484.8 20.22 0 0 9 495.91 19.84 0 0 10 17.76 3.7 0 0 10 14.09 3.07 0 0 11 93.21 8.27 0 1 1 924.58 24.78 0 1 2 534.1 15.36 0 1 3 295.57 9.88 0 1 4 660.66 20.33 0 1 5 43.64 3.48 0 1 6 163.08 7.98 0 1 7 259.35 11.39 0 1 7 245.33 11.76 0 1 8 120.48 8.09 0 1 8 130.34 7.93 0 1 9 16.89 3.39 0 1 9 17.6 3.09 0 1 10 77.21 7.21 0 1 10 84.92 7.21 0 1 11 15.35 3.46 0 2 2 781.09 21.85 0 2 3 174.64 6.62 0 2 4 847.99 25.15 0 2 5 950.64 28.6 0 2 6 189.76 8.73 0 2 7 74.8 5.45 0 2 8 166.57 9.91 0 2 8 169.71 9.38 0 2 9 100.33 7.96 0 2 9 103.37 7.47 0 2 10 159.48 10.67 0 2 11 61.85 6.72 0 3 2 418.04 12.66 0 3 3 2076.84 56.31 0 3 4 482.02 15.5 0 3 5 103.41 5.6 0 3 6 198.07 9.06 0 3 7 215.02 10.07 0 3 8 455.15 17.74 0 3 9 1.38 1.54 0 3 9 4.73 1.84 0 3 10 94.88 8.19 0 3 11 9.85 2.98 0 4 3 38.17 2.67 0 4 4 629.39 19.59 0 4 5 801.92 24.81 0 4 6 114.7 6.4 0 4 7 38.01 3.81 0 4 8 256.33 11.98 0 4 10 25.13 4.51 0 4 11 7.73 2.99 0 5 4 211.98 8.53 0 5 5 94.55 5.37 0 5 6 72.33 4.98 0 5 7 97.79 6.39 0 5 8 33.37 3.89 0 5 10 57.91 6.5 0 5 11 5.31 2.75 0 6 5 93.88 5.47 0 6 6 168.08 8.31 0 6 7 391.98 15.46 0 6 11 45.78 6.19 0 7 7 22.98 3.12 1 -21 -2 7.62 3.14 1 -21 -1 12.75 3.53 1 -21 0 6.61 3.11 1 -21 1 144.88 12.04 -1 -20 4 45.39 6.3 -1 -20 3 70.46 7.77 -1 -20 2 97.48 8.8 1 -20 -2 81.39 8.21 1 -20 -1 58.82 6.81 1 -20 0 59.2 7.08 1 -20 1 65.27 7.68 1 -20 2 136.53 11.55 1 -20 3 25.82 5.47 -1 -19 5 16.16 4.13 -1 -19 4 11.33 3.82 -1 -19 3 5.91 2.65 1 -19 -3 5.92 2.55 -1 -19 2 5.16 2.71 1 -19 -2 2.1 1.84 1 -19 -1 47.96 6.18 1 -19 0 154 11.2 1 -19 1 307.19 17.7 1 -19 2 149.01 11.71 1 -19 3 164.75 12.84 1 -19 4 37.03 6.21 -1 -18 6 11.03 3.75 -1 -18 5 10.72 3.47 -1 -18 4 0.92 1.92 1 -18 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-5 -5 -3 32.33 4.71 -5 -5 -4 44 5.68 -5 -4 11 13.18 3.97 -5 -4 10 5.21 2.87 -5 -4 9 201.93 12.77 -5 -4 8 173.08 11.26 -5 -4 7 166.84 10.39 -5 -4 6 309.11 14.5 -5 -4 5 13.98 2.75 -5 -4 4 49.41 4.54 -5 -4 3 89.97 5.92 -5 -4 3 98.98 7.68 -5 -4 2 100.79 7.63 -5 -4 1 92.32 7.28 -5 -4 0 90.95 7.35 -5 -4 -1 138.92 9.38 5 -4 1 163.82 9.4 -5 -4 -2 65.04 6.29 -5 -4 -3 46.69 5.48 -5 -4 -4 62.05 6.65 -5 -3 11 4.16 3.15 -5 -3 10 18.36 4.31 -5 -3 9 1.33 2.46 -5 -3 8 9.71 3.16 -5 -3 7 714.55 26.82 -5 -3 6 197.9 11 -5 -3 5 189.09 10.24 -5 -3 4 178.62 9.43 -5 -3 3 25.45 3.99 -5 -3 3 27.67 3.26 -5 -3 2 106.21 7.72 -5 -3 1 38.13 4.48 -5 -3 0 13.79 2.97 -5 -3 -1 197.96 11.28 5 -3 1 217.27 10.84 -5 -3 -2 504.11 20.71 -5 -3 -3 168.2 10.46 -5 -3 -4 233.4 13.28 -5 -2 11 14.8 4.21 -5 -2 10 42.58 6.08 -5 -2 9 16.88 3.79 -5 -2 8 433.51 19.6 -5 -2 7 38.63 5.05 -5 -2 6 11.17 3 -5 -2 5 213.61 11.14 -5 -2 4 24.61 3.33 -5 -2 3 58.6 5.64 -5 -2 2 77.43 6.58 -5 -2 1 43.14 4.83 -5 -2 0 173.16 10.14 -5 -2 -1 95.44 7.3 -5 -2 -2 30.41 4.25 -5 -2 -3 432.14 18.58 -5 -1 11 -1.38 2.64 -5 -1 10 19.22 4.45 -5 -1 9 92.67 8.43 -5 -1 8 90.01 7.97 -5 -1 7 449.63 19.53 -5 -1 6 28.58 4.18 -5 -1 5 86.85 6.77 -5 -1 4 355.93 14.92 -5 -1 3 20.17 3.33 -5 -1 2 146.99 9 -5 -1 1 93.32 6.96 -5 -1 0 36.84 4.22 -5 -1 -1 231.24 11.91 -5 -1 -2 227.64 11.94 -5 -1 -3 25.57 3.75 -5 0 11 3.95 2.66 -5 0 10 27.74 4.85 -5 0 9 3.02 2.88 -5 0 8 7.15 2.83 -5 0 7 100.24 7.97 -5 0 6 29.84 4.18 -5 0 5 21.01 3.26 -5 0 3 500 19.42 -5 0 2 37.61 4.34 -5 0 1 15.57 3.03 -5 0 0 2.01 1.65 -5 0 -1 -1.43 1.63 -5 0 -2 1.57 1.51 5 0 3 76.48 7.02 -5 0 -3 80.14 6.63 5 0 4 13.88 3.3 5 0 5 0.03 2.12 5 0 6 6.53 3.07 5 0 7 17.85 4.49 -5 1 11 -0.96 2.36 -5 1 10 10.7 3.53 -5 1 9 82.87 8.1 -5 1 8 97.38 8.35 -5 1 7 433.29 19.22 -5 1 6 29.36 4.27 -5 1 5 86.12 6.73 -5 1 3 30.27 3.88 -5 1 2 147.3 8.9 -5 1 1 88.96 6.6 -5 1 0 35.81 4.02 5 1 1 234.32 11.73 -5 1 -1 243.79 11.81 5 1 2 233.25 12.31 -5 1 -2 222.22 11.37 5 1 3 28.8 4.23 -5 1 -3 23.85 3.5 5 1 4 41.17 5.36 5 1 5 184.41 12.38 5 1 6 8.29 3.23 5 1 7 2.4 2.44 -5 2 11 12.68 3.92 -5 2 10 37.4 5.63 -5 2 9 11.4 3.35 -5 2 8 415.96 19.5 -5 2 7 35.91 4.98 -5 2 6 11.19 2.99 -5 2 2 82.43 6.3 -5 2 1 48.04 4.7 5 2 0 177.16 9.18 -5 2 0 183.35 9.69 5 2 1 94.5 6.88 -5 2 -1 106.22 7.03 5 2 2 39.14 4.59 -5 2 -2 30.64 3.74 5 2 3 433.34 19.07 -5 2 -3 458.69 18.26 5 2 4 223.22 12.99 5 2 5 8.72 2.87 5 2 6 44.74 6.17 5 2 7 40.72 6.44 -5 3 11 4.59 2.96 -5 3 10 19.76 4.4 -5 3 9 10.62 3.38 -5 3 8 9.05 3.21 -5 3 7 697.51 27.08 -5 3 2 114.36 7.63 -5 3 1 45.34 4.45 5 3 0 13.05 2.42 -5 3 0 14.42 2.51 5 3 1 207.5 10.48 -5 3 -1 210.41 10.44 -5 3 -2 503.45 19.35 5 3 2 559.77 21 -5 3 -3 175.97 9.77 5 3 3 178.61 10.76 5 3 4 210.3 12.5 5 3 5 359.94 18.06 5 3 6 20.87 4.26 -5 4 11 10.96 3.47 -5 4 10 5.75 3.07 -5 4 9 195.44 12.98 -5 4 2 100.16 7.14 -5 4 1 97.66 6.52 5 4 0 93.51 6.11 -5 4 0 106.96 6.66 -5 4 -1 163.78 8.75 5 4 1 155.41 8.78 5 4 2 75.86 6.2 5 4 3 51.35 5.54 5 4 4 69.38 6.79 5 4 5 45.13 5.88 5 4 6 96.16 9 -5 5 2 18.83 3.34 -5 5 1 10.83 2.26 5 5 0 459.43 17.5 -5 5 0 513.07 18.03 5 5 1 37.76 4.08 5 5 2 5.43 1.98 5 5 3 30.72 4.28 5 5 4 44.78 5.45 5 5 5 156.26 11.11 5 5 6 23.62 4.69 -5 6 2 79.75 5.98 5 6 1 170.98 9.34 5 6 2 147.18 9.12 5 6 3 72.01 6.51 5 6 4 113.61 8.85 5 6 5 155.13 11.15 5 6 6 17.04 3.93 5 7 1 23.75 3.51 5 7 2 15.82 3.18 5 7 3 75.42 6.91 5 7 4 45.68 5.8 5 7 5 44.48 5.75 5 7 6 56.25 6.86 5 8 1 33.87 4.02 5 8 2 141.15 9.19 5 8 3 14.74 3.39 5 8 4 52.81 6.2 5 8 5 2.44 2.17 5 9 3 32.13 4.65 5 9 4 5.94 2.58 5 9 5 53.93 6.65 5 10 4 17.93 3.9 5 10 5 24.37 4.73 -6 -14 4 100.1 9.63 -6 -14 3 116.32 10.24 -6 -14 2 53.74 6.99 6 -14 -1 8.38 3.97 -6 -14 1 1.81 2.21 -6 -13 6 50.52 7.01 -6 -13 5 21.6 4.51 -6 -13 4 12.14 3.8 -6 -13 3 11.94 3.76 -6 -13 2 21.23 4.53 6 -13 -1 43.08 6.94 -6 -13 1 43.73 6.3 6 -13 0 13.28 4 -6 -13 0 20.34 4.39 6 -13 1 7.54 3.03 -6 -13 -1 13.51 3.9 -6 -12 7 34.94 5.81 -6 -12 6 27.68 5.46 -6 -12 5 52.55 6.75 -6 -12 4 20.98 4.6 -6 -12 3 18.59 4.26 -6 -12 2 9.24 3.15 6 -12 -1 4.28 2.98 -6 -12 1 11.12 3.65 6 -12 0 12.02 3.91 -6 -12 0 15.14 4.05 6 -12 1 45.49 6.15 -6 -12 -1 50.89 6.73 -6 -11 7 8.64 3.11 -6 -11 6 10.61 3.59 -6 -11 5 3.19 2.71 -6 -11 4 7.9 2.95 -6 -11 3 88.2 8.76 -6 -11 2 225.19 14.22 -6 -11 1 209.69 13.36 6 -11 -1 154.87 12.71 6 -11 0 18.38 4.39 -6 -11 0 24.64 4.57 -6 -11 -1 76.57 8.19 6 -11 1 63.27 7.16 -6 -11 -2 68.37 7.71 6 -11 2 61.59 7.07 -6 -10 8 71.73 7.47 -6 -10 7 10.7 3.52 -6 -10 6 87.95 8.71 -6 -10 5 68.64 7.68 -6 -10 4 40.21 6 -6 -10 3 84.46 8.54 -6 -10 2 292.26 16.37 -6 -10 1 105.51 9.34 6 -10 0 14.6 4.02 -6 -10 0 9.08 3.02 -6 -10 -1 63.85 7.42 6 -10 1 58.54 6.83 6 -10 2 6.87 2.67 -6 -10 -2 13.02 3.82 -6 -10 -3 8.31 3.36 -6 -9 8 29.02 4.9 -6 -9 6 15.15 3.91 -6 -9 5 26.99 5.39 -6 -9 4 9.04 3.3 -6 -9 3 23 4.73 -6 -9 2 279.3 15.77 -6 -9 1 97.01 8.73 6 -9 0 27.68 5.25 -6 -9 0 37.46 5.67 -6 -9 -1 54.88 6.88 6 -9 1 52.89 6.37 -6 -9 -2 48.66 6.38 -6 -9 -3 20.09 4.54 -6 -8 9 74.99 7.85 -6 -8 8 53.66 6.47 -6 -8 7 53.66 5.95 -6 -8 6 71.96 7.6 -6 -8 5 77.66 8.04 -6 -8 4 26.87 4.66 -6 -8 3 44.36 6.04 -6 -8 2 28.87 5 -6 -8 1 271.09 15.25 -6 -8 0 66.71 7.18 6 -8 0 63.05 7.2 6 -8 1 43.09 5.46 -6 -8 -1 57.7 6.76 -6 -8 -2 0.59 1.87 -6 -8 -3 18.26 3.87 -6 -8 -4 37.14 5.81 -6 -7 9 16.42 4.03 -6 -7 8 63.6 6.83 -6 -7 7 78.35 7.28 -6 -7 6 164.34 10.2 -6 -7 6 153.54 11.23 -6 -7 5 5.71 2.89 -6 -7 4 32.28 5.21 -6 -7 3 51.4 6.38 -6 -7 2 42.85 5.58 -6 -7 1 44.32 5.82 6 -7 0 46.58 6.01 -6 -7 0 46.25 5.96 6 -7 1 -0.9 1.61 -6 -7 -1 -0.24 2.05 -6 -7 -2 39.92 5.63 -6 -7 -3 82.8 8.16 -6 -7 -4 44.28 6.29 -6 -6 9 8.79 3.12 -6 -6 8 -0.86 2 -6 -6 7 8.8 2.9 -6 -6 6 20.86 3.77 -6 -6 5 200 12.73 -6 -6 4 105.08 9.1 -6 -6 3 50.22 6.18 -6 -6 2 9.43 3.22 -6 -6 1 137.91 10.08 -6 -6 0 415.5 19.04 6 -6 0 343.2 17.8 -6 -6 -1 81.96 7.92 -6 -6 -2 0.04 2.01 -6 -6 -3 19.38 4.24 -6 -6 -4 32.16 5.31 -6 -5 9 157.27 11.51 -6 -5 8 42.4 5.72 -6 -5 7 121.66 9.12 -6 -5 6 46.99 5.23 -6 -5 5 147.11 9.24 -6 -5 5 148.21 10.57 -6 -5 4 435.33 20.45 -6 -5 3 95.38 8.56 -6 -5 2 165.11 11.08 -6 -5 1 8.87 3.16 -6 -5 0 84.93 7.78 -6 -5 -1 66.62 7.02 -6 -5 -2 22.65 4.36 -6 -5 -3 82.97 7.94 -6 -5 -4 9.03 3.25 -6 -4 10 27.76 5.24 -6 -4 9 48.17 6.26 -6 -4 8 235.45 13.97 -6 -4 7 59.56 6.27 -6 -4 6 20.02 3.51 -6 -4 5 94.26 7.19 -6 -4 5 97.89 8.23 -6 -4 4 373.45 18.07 -6 -4 3 13.88 3.54 -6 -4 2 30.91 4.72 -6 -4 1 119.28 9.12 -6 -4 0 21.17 4 -6 -4 -1 105.6 8.58 -6 -4 -2 11.8 3.18 -6 -4 -3 12.17 3.52 -6 -4 -4 12.79 3.75 -6 -3 10 29.68 5.3 -6 -3 9 19.77 4.18 -6 -3 8 75.49 7.51 -6 -3 7 54.75 6.07 -6 -3 6 0.01 1.65 -6 -3 5 173.42 10.33 -6 -3 4 461.64 20.6 -6 -3 3 114.44 8.9 -6 -3 2 5.11 2.5 -6 -3 1 28.77 4.48 -6 -3 0 137.73 9.73 -6 -3 -1 8.73 2.81 -6 -3 -2 6.71 2.6 -6 -3 -3 68.18 6.99 -6 -3 -4 14.23 3.55 -6 -2 10 14.29 4.48 -6 -2 9 21.33 4.42 -6 -2 8 49.98 6.22 -6 -2 7 40.53 5.33 -6 -2 6 36.46 4.83 -6 -2 5 96.84 7.41 -6 -2 4 65.7 6.74 -6 -2 3 71.72 7.04 -6 -2 2 3.18 1.98 -6 -2 1 20.31 3.91 -6 -2 0 114.42 8.61 -6 -2 -1 10.92 2.77 -6 -2 -2 32.56 4.74 -6 -2 -3 38.59 5.13 -6 -1 10 49.71 6.75 -6 -1 9 47.63 6.4 -6 -1 8 99.6 8.82 -6 -1 7 30.54 4.76 -6 -1 6 109.01 8.46 -6 -1 4 35.53 4.84 -6 -1 3 98.19 8.08 -6 -1 2 79.11 6.97 -6 -1 1 109.8 8.31 -6 -1 0 83.51 7.24 -6 -1 -1 19.63 3.65 -6 -1 -2 13.41 3.21 -6 -1 -3 10.37 2.89 -6 0 10 10.17 3.59 -6 0 9 64.32 7.37 -6 0 8 644.58 26.92 -6 0 7 76.25 7.32 -6 0 6 36.72 5.01 -6 0 4 380.26 17.43 -6 0 3 389.84 17.78 -6 0 2 1.08 1.82 -6 0 1 1.45 1.65 -6 0 0 93.15 7.5 -6 0 -1 1.26 1.63 -6 0 -2 12.76 2.92 -6 0 -3 8.43 2.81 -6 1 10 52.09 7.07 -6 1 9 41.84 6.19 -6 1 8 88.98 8.35 -6 1 7 31.26 4.9 -6 1 4 36.69 4.79 -6 1 3 139.77 9.55 -6 1 2 80.87 6.75 -6 1 1 114.32 8.18 -6 1 0 87.1 7.09 -6 1 -1 20.3 3.41 -6 1 -2 12.29 2.76 -6 1 -3 8.8 2.64 6 1 5 61.43 7.46 -6 2 10 20.9 4.87 -6 2 9 19.73 4.24 -6 2 8 62.85 7.03 -6 2 4 77.11 6.68 -6 2 3 80.91 7.09 -6 2 2 4.68 1.93 -6 2 1 23.95 3.77 -6 2 0 111.92 8.05 -6 2 -1 13.68 2.85 -6 2 -2 31.47 4.17 6 2 2 31.96 4.58 6 2 3 39.19 5.39 6 2 4 14.85 3.73 6 2 5 20.7 4.55 -6 3 10 34.4 5.9 -6 3 3 109.65 8.4 -6 3 2 6.57 2.12 -6 3 1 25.15 3.7 -6 3 0 151.34 9.2 -6 3 -1 6.56 2.19 6 3 2 11.34 2.99 6 3 3 58.56 6.38 6 3 4 9.63 3.3 6 3 5 92.31 8.97 -6 4 3 17.74 3.56 -6 4 2 25.65 3.68 -6 4 1 144.5 8.83 6 4 2 11.07 3.02 6 4 3 16.56 3.5 6 4 4 6 2.49 6 4 5 5.28 2.9 -6 5 3 99.78 7.89 6 5 2 27.37 4.21 6 5 3 88.33 7.8 6 5 4 10.88 3.44 6 6 3 18.19 3.8 6 6 4 28.32 4.69 6 7 3 68.59 6.87 6 7 4 42.8 5.86 6 8 4 26.98 4.78 -7 -11 4 84.65 9.17 -7 -11 3 42.92 6.62 -7 -11 2 89.52 9.34 -7 -10 5 27.74 5.48 -7 -10 4 42.82 6.81 -7 -10 3 155.87 12.32 -7 -10 2 13.5 3.79 7 -10 -1 14.2 4.14 -7 -10 1 21.74 4.86 -7 -9 6 25.86 5.47 -7 -9 5 54.6 7.55 -7 -9 4 154.85 12.62 -7 -9 3 239.62 15.49 -7 -9 2 1.01 2.56 7 -9 -1 12.15 4.01 -7 -9 1 16.84 4.23 -7 -9 0 22.63 4.61 -7 -8 7 8.24 3.34 -7 -8 6 40.51 6.57 -7 -8 5 98.04 9.6 -7 -8 4 51.76 6.89 -7 -8 3 20.69 4.56 -7 -8 2 6.74 3.25 -7 -8 1 2.86 2.62 -7 -8 0 28.41 5.13 -7 -8 -1 15.9 4.13 -7 -7 7 9.06 3.54 -7 -7 6 53.04 7.32 -7 -7 5 38.51 6.1 -7 -7 4 98.13 9.54 -7 -7 3 7.16 3.05 -7 -7 2 21.99 4.67 -7 -7 1 8.94 3.39 -7 -7 0 76.84 8.21 -7 -7 -1 53.57 6.94 -7 -6 8 35.28 5.29 -7 -6 7 22.5 4.67 -7 -6 6 2.33 2.65 -7 -6 5 26.84 5.39 -7 -6 4 12.55 4.2 -7 -6 3 83.33 8.55 -7 -6 2 26.82 5.27 -7 -6 1 63.76 7.33 -7 -6 0 12.36 3.7 -7 -6 -1 9.81 3.42 -7 -6 -2 16.52 4.1 -7 -5 8 31.4 4.97 -7 -5 6 86.32 8.61 -7 -5 5 12.38 4.21 -7 -5 4 49.68 6.82 -7 -5 3 134.92 10.76 -7 -5 2 126.9 10.42 -7 -5 1 18.76 4.19 -7 -5 0 209.41 13.61 -7 -5 -1 2.34 2.37 -7 -5 -2 0.21 1.58 -7 -4 8 19.07 4.05 -7 -4 7 56.27 6.53 -7 -4 6 79.17 8.2 -7 -4 5 77.39 8.29 -7 -4 4 24.16 4.99 -7 -4 3 60.36 7.04 -7 -4 2 54.45 6.67 -7 -4 1 225.12 13.98 -7 -4 0 26.74 4.71 -7 -4 -1 37.87 5.71 -7 -4 -2 1.58 2.09 -7 -3 8 50.59 6.49 -7 -3 7 8.95 3.05 -7 -3 6 4.6 2.59 -7 -3 5 104.93 9.47 -7 -3 4 114.01 9.87 -7 -3 3 32.1 5.89 -7 -3 2 137.87 10.6 -7 -3 1 186.34 12.34 -7 -3 0 30.97 5.27 -7 -3 -1 38.96 5.51 -7 -3 -2 45.27 5.96 -7 -2 8 25.63 4.78 -7 -2 7 47.69 5.99 -7 -2 6 119.39 10.05 -7 -2 5 59.84 7.14 -7 -2 4 196.57 13.01 -7 -2 3 9.59 3.54 -7 -2 2 78.53 7.88 -7 -2 1 36.01 5.27 -7 -2 0 76.6 7.7 -7 -2 -1 15.54 3.65 -7 -2 -2 11.52 3.21 -7 -1 8 37.22 5.62 -7 -1 5 55.19 6.79 -7 -1 4 7.95 3.32 -7 -1 3 164.44 11.35 -7 -1 2 52.32 6.33 -7 -1 1 99.81 8.58 -7 -1 0 142.83 10.53 -7 -1 -1 5.15 2.38 -7 -1 -2 51.64 6.18 -7 -1 -3 95.88 8.56 -7 0 5 7.87 3.1 -7 0 4 246.16 14.58 -7 0 3 3.91 2.45 -7 0 2 5.97 3.19 -7 0 1 337.47 16.96 -7 0 0 3.02 2.26 -7 0 -1 49.8 6.07 -7 0 -2 9.4 2.75 -7 0 -3 19.46 3.97 -7 1 5 62.64 6.85 -7 1 4 7.3 2.9 -7 1 3 193.93 12.08 -7 1 2 55.99 6.17 -7 1 1 94.29 8.04 -7 1 0 147.31 10.2 -7 1 -1 2.77 1.73 -7 2 5 57.12 6.48 -7 2 4 193.18 12.59 -7 2 3 6.01 2.56 -7 2 2 76.48 7.16 -7 2 1 42.49 5.2 -7 2 0 99.7 8.23 -7 3 5 94.08 8.12 -7 3 4 104.2 8.86 -7 3 3 28.6 4.43 -7 3 2 166.71 10.69 -7 4 5 69.5 6.7 -7 4 4 27.66 4.59 -8 -4 4 13.81 3.87 -8 -4 3 13.66 4 -8 -4 2 32.96 5.68 -8 -3 5 40.23 6.4 -8 -3 4 75.54 8.3 -8 -3 3 8.02 3.34 -8 -3 2 4.95 2.62 -8 -2 5 44.06 6.45 -8 -2 4 25.85 5.1 -8 -2 3 37.04 6.09 -8 -2 2 89.68 9 -8 -1 5 34.89 5.88 -8 -1 4 2.51 2.2 -8 -1 3 12.91 3.72 -8 -1 2 16.54 4.11 -8 -1 1 52.55 6.58 -8 0 6 7.11 2.9 -8 0 5 9.78 3.66 -8 0 4 7.83 3 -8 0 3 9.35 3.36 -8 0 2 9.26 3.09 -8 0 1 15.92 3.76 -8 1 5 29.1 5.3 -8 1 4 4.49 2.54 -8 1 3 11.97 3.41 -8 1 2 20.34 4.17 -8 2 5 47.45 6.41 -8 2 4 28.43 4.91 -8 2 3 38.11 5.59 -8 3 5 26.97 4.87 _iucr_refine_instructions_details ; npat.res created by SHELXL-2014/7 TITL npat_a.res in P2(1) REM Old TITL NPAT in P2 REM SHELXT solution in P2(1) REM R1 0.091, Rweak 0.075, Alpha 0.003, Orientation as input REM Flack x = 0.278 ( 1.098 ) from Parsons' quotients REM Formula found by SHELXT: C27 N4 O4 CELL 0.71073 6.9049 17.9673 10.1305 90 106.637 90 ZERR 23 0.0006 0.0013 0.0007 0 0.009 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O UNIT 23 23 23 23 L.S. 4 0 0 PLAN 20 BOND $H list 4 fmap 2 53 ACTA REM REM REM WGHT 0.100000 FVAR 0.84603 O001 4 0.495830 0.419482 0.383000 11.00000 0.01353 0.02659 = 0.02746 -0.00039 0.00772 0.00201 O002 4 0.594736 0.598436 0.263743 11.00000 0.01960 0.02916 = 0.01825 0.00061 0.00731 -0.00291 O003 4 0.814916 0.484769 0.674695 11.00000 0.03758 0.02220 = 0.02599 0.00328 0.00413 -0.00104 O004 4 0.407558 0.677840 1.034700 11.00000 0.03061 0.02669 = 0.02437 0.00363 0.01230 0.00207 AFIX 147 H004 2 0.469113 0.653743 1.102473 11.00000 -1.50000 AFIX 0 O5 4 1.099048 0.547510 0.679074 11.00000 0.02385 0.03043 = 0.03075 -0.00089 0.00107 0.00599 N006 3 0.243478 0.497205 0.391218 11.00000 0.01628 0.01342 = 0.02212 0.00048 0.00861 -0.00053 AFIX 43 H006 2 0.152058 0.506551 0.431407 11.00000 -1.20000 AFIX 0 N007 3 -0.089041 0.394985 0.381066 11.00000 0.02089 0.02048 = 0.02634 0.00017 0.00768 0.00361 AFIX 3 H007 2 -0.104671 0.441035 0.398906 11.00000 -1.20000 AFIX 0 N008 3 0.587269 0.579014 0.481657 11.00000 0.01735 0.02401 = 0.01487 -0.00024 0.00612 -0.00185 AFIX 43 H008 2 0.513274 0.568002 0.534225 11.00000 -1.20000 AFIX 0 C009 1 0.898293 0.536041 0.637938 11.00000 0.02505 0.02210 = 0.01696 -0.00765 0.00400 -0.00002 C00A 1 0.344770 0.431831 0.419188 11.00000 0.01727 0.01576 = 0.02035 -0.00229 0.00527 -0.00172 C00B 1 -0.098131 0.386379 0.240013 11.00000 0.01447 0.02382 = 0.02099 -0.00383 0.00236 -0.00691 C00C 1 0.504246 0.577227 0.344763 11.00000 0.01892 0.01602 = 0.02000 -0.00241 0.00626 0.00022 C00D 1 0.709964 0.673959 0.733625 11.00000 0.02193 0.01307 = 0.02210 -0.00177 0.00455 -0.00195 C00E 1 0.796046 0.598710 0.544103 11.00000 0.01595 0.02583 = 0.01822 -0.00091 0.00718 -0.00247 AFIX 13 H00E 2 0.861921 0.603973 0.470818 11.00000 -1.20000 AFIX 0 C00F 1 0.511130 0.676109 0.938728 11.00000 0.02288 0.01401 = 0.02254 -0.00415 0.00747 -0.00543 C00G 1 0.791444 0.638088 0.859170 11.00000 0.02463 0.02278 = 0.02297 -0.00067 0.00505 0.00659 AFIX 43 H00G 2 0.914754 0.613620 0.875524 11.00000 -1.20000 AFIX 0 C00H 1 0.160413 0.286928 0.694549 11.00000 0.03864 0.01169 = 0.02420 0.00045 0.01373 -0.00130 AFIX 43 H00H 2 0.122560 0.257209 0.758143 11.00000 -1.20000 AFIX 0 C00I 1 0.065544 0.362984 0.489292 11.00000 0.02100 0.01614 = 0.01781 -0.00087 0.00541 0.00128 C00J 1 0.527732 0.712092 0.714239 11.00000 0.02522 0.01784 = 0.02082 0.00519 0.00236 0.00006 AFIX 43 H00J 2 0.471021 0.736833 0.631544 11.00000 -1.20000 AFIX 0 C00K 1 0.430478 0.713704 0.815485 11.00000 0.01773 0.02157 = 0.02811 0.00004 0.00533 0.00415 AFIX 43 H00K 2 0.310342 0.740078 0.801208 11.00000 -1.20000 AFIX 0 C00L 1 0.281894 0.552665 0.296075 11.00000 0.01839 0.01956 = 0.01955 0.00285 0.00591 -0.00048 C00M 1 0.013312 0.317174 0.584932 11.00000 0.02422 0.01820 = 0.02661 -0.00458 0.01257 -0.00362 AFIX 43 H00M 2 -0.122125 0.306834 0.574876 11.00000 -1.20000 AFIX 0 C00N 1 -0.263335 0.416338 0.002546 11.00000 0.02727 0.03300 = 0.02916 0.00492 -0.00355 0.00628 AFIX 43 H00N 2 -0.365808 0.440782 -0.062945 11.00000 -1.20000 AFIX 0 C00O 1 0.023044 0.335730 0.057235 11.00000 0.02640 0.01730 = 0.02746 -0.00412 0.00598 0.00206 AFIX 43 H00O 2 0.115483 0.306697 0.029102 11.00000 -1.20000 AFIX 0 C00P 1 0.269686 0.378430 0.506667 11.00000 0.02050 0.01734 = 0.01669 -0.00174 0.00757 0.00231 C00Q 1 0.036888 0.341283 0.196976 11.00000 0.02134 0.01446 = 0.02358 -0.00129 0.00483 0.00048 AFIX 43 H00Q 2 0.136141 0.314923 0.261517 11.00000 -1.20000 AFIX 0 C00R 1 -0.126729 0.373001 -0.039215 11.00000 0.03306 0.02914 = 0.02398 -0.00285 0.00117 -0.00128 AFIX 43 H00R 2 -0.135834 0.368985 -0.132324 11.00000 -1.20000 AFIX 0 C00S 1 0.363311 0.300390 0.710671 11.00000 0.03237 0.01786 = 0.02375 0.00228 0.00454 0.00386 AFIX 43 H00S 2 0.462063 0.279445 0.783687 11.00000 -1.20000 AFIX 0 C00T 1 0.416365 0.345709 0.615820 11.00000 0.01910 0.01860 = 0.02276 -0.00155 0.00571 0.00282 AFIX 43 H00T 2 0.552323 0.354511 0.625020 11.00000 -1.20000 AFIX 0 C00U 1 0.816508 0.673077 0.622653 11.00000 0.02137 0.01911 = 0.02133 0.00330 0.00478 -0.00398 AFIX 23 H00A 2 0.958821 0.683426 0.664338 11.00000 -1.20000 H00B 2 0.761923 0.712609 0.557397 11.00000 -1.20000 AFIX 0 C00V 1 0.155330 0.621416 0.302628 11.00000 0.02333 0.01915 = 0.02608 0.00409 0.00728 0.00100 AFIX 137 H00C 2 0.014625 0.608359 0.274704 11.00000 -1.50000 H00D 2 0.179987 0.659013 0.242060 11.00000 -1.50000 H00F 2 0.191734 0.640140 0.395242 11.00000 -1.50000 AFIX 0 C00W 1 0.692358 0.638221 0.959754 11.00000 0.03075 0.02035 = 0.01960 0.00080 0.00320 0.00234 AFIX 43 H00W 2 0.747379 0.612799 1.041930 11.00000 -1.20000 AFIX 0 C00X 1 0.230063 0.522279 0.149190 11.00000 0.02130 0.02483 = 0.02153 0.00274 0.00217 -0.00380 AFIX 137 H00I 2 0.316701 0.480918 0.146159 11.00000 -1.50000 H00L 2 0.249217 0.560649 0.088178 11.00000 -1.50000 H00P 2 0.091711 0.506182 0.120962 11.00000 -1.50000 AFIX 0 C00Y 1 -0.249359 0.423801 0.141109 11.00000 0.01742 0.02610 = 0.03692 0.00257 0.00576 0.00476 AFIX 43 H00Y 2 -0.340901 0.453795 0.168231 11.00000 -1.20000 AFIX 0 C00Z 1 1.217372 0.497637 0.781480 11.00000 0.03824 0.03881 = 0.03106 -0.00677 -0.00836 0.01664 AFIX 137 H00U 2 1.210593 0.448416 0.743557 11.00000 -1.50000 H00V 2 1.165239 0.497040 0.859737 11.00000 -1.50000 H00X 2 1.355398 0.514108 0.809619 11.00000 -1.50000 AFIX 0 HKLF 4 REM npat_a.res in P2(1) REM R1 = 0.0423 for 2588 Fo > 4sig(Fo) and 0.0455 for all 2739 data REM 320 parameters refined using 1 restraints END WGHT 0.0510 0.4368 REM Highest difference peak 0.494, deepest hole -0.374, 1-sigma level 0.059 Q1 1 -0.2219 0.3986 0.3976 11.00000 0.05 0.49 Q2 1 0.3990 0.5631 0.3230 11.00000 0.05 0.25 Q3 1 0.6386 0.5019 0.6092 11.00000 0.05 0.22 Q4 1 0.1840 0.4005 0.3158 11.00000 0.05 0.22 Q5 1 0.7412 0.5855 0.3026 11.00000 0.05 0.22 Q6 1 0.6364 0.6735 0.9616 11.00000 0.05 0.22 Q7 1 1.3456 0.5016 0.7404 11.00000 0.05 0.20 Q8 1 0.0127 0.3863 0.2157 11.00000 0.05 0.20 Q9 1 0.3055 0.3794 0.5753 11.00000 0.05 0.20 Q10 1 0.1588 0.4035 0.2059 11.00000 0.05 0.19 Q11 1 0.5683 0.6780 0.6962 11.00000 0.05 0.19 Q12 1 1.0993 0.6629 0.9687 11.00000 0.05 0.19 Q13 1 0.2095 0.5794 0.3032 11.00000 0.05 0.18 Q14 1 0.6795 0.5783 0.5009 11.00000 0.05 0.18 Q15 1 0.5593 0.5978 0.1798 11.00000 0.05 0.18 Q16 1 0.6065 0.4143 0.3658 11.00000 0.05 0.18 Q17 1 0.7662 0.6824 0.8926 11.00000 0.05 0.18 Q18 1 0.1713 0.3723 0.5046 11.00000 0.05 0.18 Q19 1 0.0156 0.4044 0.3021 11.00000 0.05 0.18 Q20 1 0.3036 0.5888 0.4872 11.00000 0.05 0.17 REM The information below was added by Olex2. REM REM R1 = 0.0423 for 2588 Fo > 4sig(Fo) and 0.0455 for all 3449 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.49, deepest hole -0.37 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0455 REM R1_gt = 0.0423 REM wR_ref = 0.1275 REM GOOF = 0.971 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 3449 REM Reflections_gt = 2588 REM Parameters = n/a REM Hole = -0.37 REM Peak = 0.49 REM Flack = -1.0(10) ; _olex2_date_sample_data_collection 2018-07-16 _olex2_submission_special_instructions 'No special instructions were received'