Hello, the cif file is exactly the same as before and it's not mmcif (as that complaint mentions). I thought there might be some way of generating ligand restraints with a pdb file, these days? Is prodrg still around? Probably not - sorry for being a distraction ;-0 ;-0
Best wishes, Jon Cooper. jon.b.coo...@protonmail.com Sent from Proton Mail Android -------- Original Message -------- On 19/08/2024 14:42, Hu, Wenhao wrote: > Dear Jon, > > Thank you so much for all your effort! I really appreciate it. I’ve just > tried to load the files, but unfortunately, it still won’t open and continues > to show the error message I’ve attached here. > > Thanks again for your help. > > Best regards, > > Martin > > From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Jon Cooper > <0000488a26d62010-dmarc-requ...@jiscmail.ac.uk> > Date: Monday, August 19, 2024 at 14:24 > To: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> > Subject: Re: [ccp4bb] CIF file Cannot Open by Coot > > ⚠ Caution: External sender > > I made your cif into a pdb (attached) which looks OK. Maybe worth trying with > that. > > Best wishes, Jon Cooper. > jon.b.coo...@protonmail.com > > Sent from Proton Mail Android > > -------- Original Message -------- > On 19/08/2024 12:42, Martin Hu <wenhao.hu...@ucl.ac.uk> wrote: > >> Dear All, >> >> Thank you all for your help. I’ve tried several approaches to input this >> file, including changing the format to mmCIF, importing it as coordinates, >> and checking the restraints in the file. However, I am still unable to >> install the experimental ligand structure into the protein. It seems that >> COOT or JLigand cannot read the restraints from the CIF file. >> >> I’m wondering if anyone has faced a similar problem before, and if there is >> a way to input the experimental structure and save its restraints so that it >> can be refined with the overall protein structure in Refmac? >> >> I’ve attached the original CIF file here for your reference (in .txt format). >> >> Sincerely, >> Martin >> >> ######################################################################## >> >> To unsubscribe from the CCP4BB list, click the following link: >> [https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=05%7C02%7Cwenhao.hu.23%40UCL.AC.UK%7C4b5437b17d4c4905bbd908dcc05229e7%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C638596706623540130%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=l0Po7pO%2B5QxANPgjMOPRsZzuCyiu1Jx0xQ%2BVH4J08qQ%3D&reserved=0](https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1) >> >> This message was issued to members of >> [https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.jiscmail.ac.uk%2FCCP4BB&data=05%7C02%7Cwenhao.hu.23%40UCL.AC.UK%7C4b5437b17d4c4905bbd908dcc05229e7%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C638596706623550984%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=SmjT9S9fJbDmq64tKZuw8LlsPPiQ8rbnSD%2BBt4RF35Y%3D&reserved=0](http://www.jiscmail.ac.uk/CCP4BB), >> a mailing list hosted by >> [https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.jiscmail.ac.uk%2F&data=05%7C02%7Cwenhao.hu.23%40UCL.AC.UK%7C4b5437b17d4c4905bbd908dcc05229e7%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C638596706623557690%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=ED9U15EbAizx%2FIHYsNo47dGsKlgUWbPQkfW4Dvl2P%2BA%3D&reserved=0](http://www.jiscmail.ac.uk/), >> terms & conditions are available at >> [https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fpolicyandsecurity%2F&data=05%7C02%7Cwenhao.hu.23%40UCL.AC.UK%7C4b5437b17d4c4905bbd908dcc05229e7%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C638596706623565219%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=CNDtlF8SLHwoa8GmZ1ZjbeTyBljLAP4PXvK0ddmYY%2Bw%3D&reserved=0](https://www.jiscmail.ac.uk/policyandsecurity/) >> ####################################################################### >> # >> # This file contains crystal structure data downloaded from the >> # Cambridge Structural Database (CSD) hosted by the Cambridge >> # Crystallographic Data Centre (CCDC). >> # >> # Full information about CCDC data access policies and citation >> # guidelines are available at >> [https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.ccdc.cam.ac.uk%2Faccess%2FV1&data=05%7C02%7Cwenhao.hu.23%40UCL.AC.UK%7C4b5437b17d4c4905bbd908dcc05229e7%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C638596706623572595%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=1UNcBtGEJl2mElc8AyyDvIzhkmQzINthVoWLdUFtKPk%3D&reserved=0](http://www.ccdc.cam.ac.uk/access/V1) >> # >> # Audit and citation data items may have been added by the CCDC. >> # Please retain this information to preserve the provenance of >> # this file and to allow appropriate attribution of the data. >> # >> ####################################################################### >> >> data_twin5 >> _audit_block_doi 10.5517/ccryflp >> _database_code_depnum_ccdc_archive 'CCDC 713483' >> loop_ >> _citation_id >> _citation_doi >> _citation_year >> 1 10.1016/j.dyepig.2009.03.001 2009 >> _audit_update_record >> ; >> 2008-12-13 deposited with the CCDC. 2024-08-19 downloaded from the CCDC. >> ; >> >> >> >> _audit_creation_method SHELXL-97 >> >> _chemical_name_systematic >> ; >> >> ? >> >> ; >> >> _chemical_name_common ? >> >> _chemical_melting_point ? >> >> _chemical_formula_moiety 'C9 H7 B F2 N2' >> >> _chemical_formula_sum 'C9 H7 B F2 N2' >> >> _chemical_formula_weight 191.98 >> >> >> >> 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' >> B B 0.0013 0.0007 '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' >> F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' >> >> >> >> _symmetry_cell_setting Monoclinic >> >> _symmetry_space_group_name_H-M C2/c >> _symmetry_space_group_name_Hall '-C 2yc' >> >> >> >> loop_ >> >> _symmetry_equiv_pos_as_xyz >> >> >> >> >> >> >> >> >> 'x, y, z' >> '-x, y, -z+1/2' >> 'x+1/2, y+1/2, z' >> '-x+1/2, y+1/2, -z+1/2' >> '-x, -y, -z' >> 'x, -y, z-1/2' >> '-x+1/2, -y+1/2, -z' >> 'x+1/2, -y+1/2, z-1/2' >> >> >> >> _cell_length_a 10.126(4) >> >> _cell_length_b 10.196(4) >> >> _cell_length_c 17.143(6) >> >> _cell_angle_alpha 90.00 >> >> _cell_angle_beta 102.285(6) >> >> _cell_angle_gamma 90.00 >> >> _cell_volume 1729.5(11) >> >> _cell_formula_units_Z 8 >> >> _cell_measurement_temperature 296(2) >> >> _cell_measurement_reflns_used 32 >> >> _cell_measurement_theta_min 2.45 >> >> _cell_measurement_theta_max 12.33 >> >> >> >> _exptl_crystal_description plate >> >> _exptl_crystal_colour orange >> >> _exptl_crystal_size_max 0.20 >> >> _exptl_crystal_size_mid 0.20 >> >> _exptl_crystal_size_min 0.04 >> >> _exptl_crystal_density_meas 'not measured' >> >> _exptl_crystal_density_diffrn 1.475 >> >> _exptl_crystal_density_method 'not measured' >> >> _exptl_crystal_F_000 784 >> >> _exptl_absorpt_coefficient_mu 0.119 >> >> _exptl_absorpt_correction_type multi-scan >> >> _exptl_absorpt_correction_T_min 0.9766 >> >> _exptl_absorpt_correction_T_max 0.9953 >> >> _exptl_absorpt_process_details twinabs >> >> >> >> _exptl_special_details >> ; >> >> ? >> >> ; >> >> >> >> _diffrn_ambient_temperature 296(2) >> >> _diffrn_radiation_wavelength 0.71073 >> >> _diffrn_radiation_type MoK\a >> >> _diffrn_radiation_source 'fine-focus sealed tube' >> >> _diffrn_radiation_monochromator graphite >> >> _diffrn_measurement_device_type 'CCD area detector' >> >> _diffrn_measurement_method 'phi and omega scans' >> >> _diffrn_detector_area_resol_mean ? >> >> _diffrn_standards_number ? >> >> _diffrn_standards_interval_count ? >> >> _diffrn_standards_interval_time ? >> >> _diffrn_standards_decay_% ? >> >> _diffrn_reflns_number 3845 >> >> _diffrn_reflns_av_R_equivalents 0.0000 >> >> _diffrn_reflns_av_sigmaI/netI 0.2541 >> >> _diffrn_reflns_limit_h_min -11 >> >> _diffrn_reflns_limit_h_max 11 >> >> _diffrn_reflns_limit_k_min -11 >> >> _diffrn_reflns_limit_k_max 11 >> >> _diffrn_reflns_limit_l_min -19 >> >> _diffrn_reflns_limit_l_max 20 >> >> _diffrn_reflns_theta_min 2.43 >> >> _diffrn_reflns_theta_max 24.77 >> >> _reflns_number_total 3845 >> >> _reflns_number_gt 1360 >> >> _reflns_threshold_expression >2sigma(I) >> >> >> >> _computing_data_collection 'Bruker APEX II' >> >> _computing_cell_refinement 'Bruker APEX II' >> >> _computing_data_reduction 'Bruker APEX II' >> >> _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' >> >> _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' >> >> _computing_molecular_graphics 'Bruker SHELXTL' >> >> _computing_publication_material 'Bruker SHELXTL' >> >> >> >> _refine_special_details >> ; >> >> Refinement of F^2^ against ALL reflections. The weighted R-factor wR and >> >> goodness of fit S are based on F^2^, conventional R-factors R are based >> >> on F, with F set to zero for negative F^2^. The threshold expression of >> >> F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is >> >> not relevant to the choice of reflections for refinement. R-factors based >> >> on F^2^ are statistically about twice as large as those based on F, and R- >> >> factors based on ALL data will be even larger. >> >> ; >> >> >> >> _refine_ls_structure_factor_coef Fsqd >> >> _refine_ls_matrix_type full >> >> _refine_ls_weighting_scheme calc >> >> _refine_ls_weighting_details >> 'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' >> >> _atom_sites_solution_primary direct >> >> _atom_sites_solution_secondary difmap >> >> _atom_sites_solution_hydrogens geom >> >> _refine_ls_hydrogen_treatment refall >> >> _refine_ls_extinction_method SHELXL >> >> _refine_ls_extinction_coef 0.0053(16) >> >> _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ >> >> _refine_ls_number_reflns 3845 >> >> _refine_ls_number_parameters 129 >> >> _refine_ls_number_restraints 0 >> >> _refine_ls_R_factor_all 0.2818 >> >> _refine_ls_R_factor_gt 0.1029 >> >> _refine_ls_wR_factor_ref 0.2803 >> >> _refine_ls_wR_factor_gt 0.1990 >> >> _refine_ls_goodness_of_fit_ref 1.004 >> >> _refine_ls_restrained_S_all 1.004 >> >> _refine_ls_shift/su_max 0.000 >> >> _refine_ls_shift/su_mean 0.000 >> >> >> >> 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_symmetry_multiplicity >> >> _atom_site_calc_flag >> >> _atom_site_refinement_flags >> >> _atom_site_disorder_assembly >> >> _atom_site_disorder_group >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> F1 F 0.0587(3) 0.1257(4) 0.09256(19) 0.0773(12) Uani 1 1 d . . . >> F2 F -0.0926(3) 0.2839(3) 0.10355(19) 0.0796(13) Uani 1 1 d . . . >> N1 N 0.0270(6) 0.3022(5) -0.0036(3) 0.0592(14) Uani 1 1 d . . . >> N2 N 0.1431(5) 0.3421(4) 0.1373(3) 0.0582(15) Uani 1 1 d . . . >> B1 B 0.0302(8) 0.2605(8) 0.0838(5) 0.062(2) Uani 1 1 d . . . >> C1 C -0.0617(7) 0.2670(7) -0.0700(5) 0.076(2) Uani 1 1 d . . . >> H1A H -0.1374 0.2152 -0.0703 0.092 Uiso 1 1 calc R . . >> C2 C -0.0270(8) 0.3169(7) -0.1378(4) 0.076(2) Uani 1 1 d . . . >> H2A H -0.0726 0.3045 -0.1904 0.092 Uiso 1 1 calc R . . >> C3 C 0.0882(8) 0.3883(6) -0.1116(4) 0.0696(19) Uani 1 1 d . . . >> H3A H 0.1350 0.4356 -0.1434 0.084 Uiso 1 1 calc R . . >> C4 C 0.1228(7) 0.3776(6) -0.0288(4) 0.0583(17) Uani 1 1 d . . . >> C5 C 0.2233(6) 0.4346(6) 0.0274(4) 0.0634(18) Uani 1 1 d . . . >> H5A H 0.2867 0.4867 0.0099 0.076 Uiso 1 1 calc R . . >> C6 C 0.2352(6) 0.4185(6) 0.1085(4) 0.0562(17) Uani 1 1 d . . . >> C7 C 0.3230(7) 0.4738(6) 0.1728(5) 0.068(2) Uani 1 1 d . . . >> H7A H 0.3941 0.5301 0.1700 0.082 Uiso 1 1 calc R . . >> C8 C 0.2876(7) 0.4315(7) 0.2418(4) 0.075(2) Uani 1 1 d . . . >> H8A H 0.3286 0.4536 0.2939 0.090 Uiso 1 1 calc R . . >> C9 C 0.1766(7) 0.3482(6) 0.2168(4) 0.071(2) Uani 1 1 d . . . >> H9A H 0.1324 0.3033 0.2510 0.085 Uiso 1 1 calc R . . >> >> >> >> 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 >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> F1 0.086(3) 0.061(3) 0.086(3) 0.008(2) 0.023(2) -0.007(2) >> F2 0.055(2) 0.103(3) 0.089(3) -0.004(2) 0.0317(19) -0.010(2) >> N1 0.057(4) 0.057(4) 0.065(4) 0.006(3) 0.017(3) 0.000(3) >> N2 0.053(4) 0.058(4) 0.067(4) 0.008(3) 0.024(3) -0.007(3) >> B1 0.053(6) 0.058(6) 0.080(6) 0.011(5) 0.026(5) 0.002(5) >> C1 0.064(5) 0.088(6) 0.077(5) -0.003(4) 0.015(4) -0.014(4) >> C2 0.083(6) 0.090(6) 0.059(5) 0.000(4) 0.023(4) 0.003(5) >> C3 0.077(6) 0.066(5) 0.070(5) 0.012(4) 0.026(4) -0.002(4) >> C4 0.049(5) 0.059(5) 0.068(5) 0.008(4) 0.015(4) 0.002(4) >> C5 0.053(5) 0.062(5) 0.079(5) 0.018(4) 0.023(4) -0.003(4) >> C6 0.059(5) 0.052(4) 0.058(5) 0.002(4) 0.013(4) -0.006(4) >> C7 0.063(5) 0.066(5) 0.082(5) -0.004(4) 0.031(4) -0.007(4) >> C8 0.055(5) 0.088(6) 0.076(5) -0.016(4) 0.000(4) 0.004(4) >> C9 0.069(5) 0.100(6) 0.047(5) 0.019(4) 0.018(4) 0.003(4) >> >> >> >> _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 >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> F1 B1 1.405(8) . ? >> F2 B1 1.378(7) . ? >> N1 C1 1.340(7) . ? >> N1 C4 1.377(7) . ? >> N1 B1 1.551(8) . ? >> N2 C9 1.335(6) . ? >> N2 C6 1.384(6) . ? >> N2 B1 1.547(8) . ? >> C1 C2 1.382(7) . ? >> C1 H1A 0.9300 . ? >> C2 C3 1.367(7) . ? >> C2 H2A 0.9300 . ? >> C3 C4 1.393(7) . ? >> C3 H3A 0.9300 . ? >> C4 C5 1.373(7) . ? >> C5 C6 1.380(7) . ? >> C5 H5A 0.9300 . ? >> C6 C7 1.381(7) . ? >> C7 C8 1.375(7) . ? >> C7 H7A 0.9300 . ? >> C8 C9 1.401(7) . ? >> C8 H8A 0.9300 . ? >> C9 H9A 0.9300 . ? >> >> >> >> 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 >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> C1 N1 C4 105.8(5) . . ? >> C1 N1 B1 128.2(6) . . ? >> C4 N1 B1 125.8(6) . . ? >> C9 N2 C6 107.1(5) . . ? >> C9 N2 B1 128.7(6) . . ? >> C6 N2 B1 124.1(5) . . ? >> F2 B1 F1 108.6(6) . . ? >> F2 B1 N2 110.7(6) . . ? >> F1 B1 N2 110.7(6) . . ? >> F2 B1 N1 110.8(6) . . ? >> F1 B1 N1 109.5(6) . . ? >> N2 B1 N1 106.6(6) . . ? >> N1 C1 C2 111.8(6) . . ? >> N1 C1 H1A 124.1 . . ? >> C2 C1 H1A 124.1 . . ? >> C3 C2 C1 105.7(6) . . ? >> C3 C2 H2A 127.1 . . ? >> C1 C2 H2A 127.1 . . ? >> C2 C3 C4 107.8(6) . . ? >> C2 C3 H3A 126.1 . . ? >> C4 C3 H3A 126.1 . . ? >> C5 C4 N1 118.9(6) . . ? >> C5 C4 C3 132.1(7) . . ? >> N1 C4 C3 108.8(6) . . ? >> C4 C5 C6 123.3(6) . . ? >> C4 C5 H5A 118.3 . . ? >> C6 C5 H5A 118.3 . . ? >> C5 C6 N2 120.3(6) . . ? >> C5 C6 C7 131.3(7) . . ? >> N2 C6 C7 108.3(6) . . ? >> C8 C7 C6 108.5(6) . . ? >> C8 C7 H7A 125.8 . . ? >> C6 C7 H7A 125.8 . . ? >> C7 C8 C9 105.5(6) . . ? >> C7 C8 H8A 127.3 . . ? >> C9 C8 H8A 127.3 . . ? >> N2 C9 C8 110.7(6) . . ? >> N2 C9 H9A 124.7 . . ? >> C8 C9 H9A 124.7 . . ? >> >> >> >> 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 >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> C9 N2 B1 F2 53.6(9) . . . . ? >> C6 N2 B1 F2 -130.6(6) . . . . ? >> C9 N2 B1 F1 -66.9(8) . . . . ? >> C6 N2 B1 F1 108.9(6) . . . . ? >> C9 N2 B1 N1 174.2(5) . . . . ? >> C6 N2 B1 N1 -10.0(8) . . . . ? >> C1 N1 B1 F2 -53.0(9) . . . . ? >> C4 N1 B1 F2 131.8(6) . . . . ? >> C1 N1 B1 F1 66.8(8) . . . . ? >> C4 N1 B1 F1 -108.4(6) . . . . ? >> C1 N1 B1 N2 -173.5(6) . . . . ? >> C4 N1 B1 N2 11.3(8) . . . . ? >> C4 N1 C1 C2 0.0(7) . . . . ? >> B1 N1 C1 C2 -175.9(6) . . . . ? >> N1 C1 C2 C3 -0.9(8) . . . . ? >> C1 C2 C3 C4 1.4(7) . . . . ? >> C1 N1 C4 C5 176.1(5) . . . . ? >> B1 N1 C4 C5 -7.8(9) . . . . ? >> C1 N1 C4 C3 0.9(7) . . . . ? >> B1 N1 C4 C3 177.0(5) . . . . ? >> C2 C3 C4 C5 -175.9(7) . . . . ? >> C2 C3 C4 N1 -1.5(7) . . . . ? >> N1 C4 C5 C6 1.1(9) . . . . ? >> C3 C4 C5 C6 175.1(6) . . . . ? >> C4 C5 C6 N2 -0.1(9) . . . . ? >> C4 C5 C6 C7 -175.4(6) . . . . ? >> C9 N2 C6 C5 -177.9(5) . . . . ? >> B1 N2 C6 C5 5.6(9) . . . . ? >> C9 N2 C6 C7 -1.6(6) . . . . ? >> B1 N2 C6 C7 -178.2(6) . . . . ? >> C5 C6 C7 C8 176.3(6) . . . . ? >> N2 C6 C7 C8 0.6(7) . . . . ? >> C6 C7 C8 C9 0.6(7) . . . . ? >> C6 N2 C9 C8 2.0(7) . . . . ? >> B1 N2 C9 C8 178.4(6) . . . . ? >> C7 C8 C9 N2 -1.6(7) . . . . ? >> >> >> >> _diffrn_measured_fraction_theta_max 0.987 >> >> 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