# CIF-file generated for Shelx res file from synchrotron powder #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Saturday, 27 January 202' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS # Name of author for correspondence _publ_contact_author_name ; ; # address of author for correspondence _publ_contact_author_address ; ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica C' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? Please consider this CIF submission for publication as a Regular Structural Paper in Acta Crystallographica C. ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ; _journal_techeditor_code ? _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address '?' # author name ; # author related footnote ; ; # Address of this author ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C. Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Beurskens, P.T., Beurskens, G., de Gelder, R., Garc\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF99 Program System, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96. Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003). J. Appl. Cryst. 36, 220-229. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Flack, H.D. (1983). Acta Cryst. A39, 876-881. Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A.L. (1984). Acta Cryst. A40, 165-166. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. (1986). SHELXS86. University of G\"ottingen, Germany. Sheldrick, G.M. (1993). SHELXL93. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXS97. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXL97. University of G\"ottingen, Germany. Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Wilson, A.J.C. (1992). Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; ; _publ_section_figure_captions ; View of the title compound with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level. ; #=============================================================================== data_shelx #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H27 N4, O' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum '46 H27 N4, O' _chemical_formula_iupac ? _chemical_formula_weight 651.72 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0074 0.0035 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,850-853' H H 0.0000 0.0000 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,850-853' N N 0.0135 0.0071 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,850-853' O O 0.0225 0.0128 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,850-853' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C m' _symmetry_Int_Tables_number 8 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x,-y,z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,z _cell_length_a 4.0139(7) _cell_length_b 63.583(5) _cell_length_c 14.4147(10) _cell_angle_alpha 90 _cell_angle_beta 94.02(2) _cell_angle_gamma 90 _cell_volume 3669.809 _cell_formula_units_Z 2 _cell_measurement_temperature ? _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ; _exptl_crystal_description ' ?' _exptl_crystal_colour ' ?' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.590 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 678 _exptl_absorpt_coefficient_mu 0.079 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type ' ?' # Example: '(North et al., 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature ? _diffrn_radiation_wavelength 1.00000 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type '?' _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # number of measured reflections (redundant set) _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total ? # number of observed reflections (> n sig(I)) _reflns_number_gt ? _reflns_threshold_expression ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ? _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_weighting_scheme ' ?' _refine_ls_weighting_details ? _atom_sites_solution_primary ' ?' _atom_sites_solution_secondary ' ?' _atom_sites_solution_hydrogens ' ?' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H-atom parameters # refxyz - refined H-atom coordinates only # refU - refined H-atom U only # noref - no refinement of H-atom parameters # constr - H-atom parameters constrained # hetero - H-atom parameters constrained for H on C, # all H-atom parameters refined for H on # heteroatoms # heteroxyz - H-atom parameters constrained for H on C, # refined H-atom coordinates only for H # on heteroatoms # heteroU - H-atom parameters constrained for H on C, # refined H-atom U's only for H on # heteroatoms # heteronoref - H-atom parameters constrained for H on C, # no refinement of H-atom parameters for # H on heteroatoms # hetero-mixed - H-atom parameters constrained for H on C # and some heteroatoms, all H-atom # parameters refined for H on remaining # heteroatoms. # heteroxyz-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # coordinates only for H on remaining # heteroatoms. # heteroU-mixed - H-atom parameters constrained for H on C # and some heteroatoms, refined H-atom # U's only for H on remaining heteroatoms # heteronoref-mixed - H-atom parameters constrained for H on C # and some heteroatoms, no refinement of # H-atom parameters for H on remaining # heteroatoms # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment ' ?' _refine_ls_extinction_method ' ?' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack ? # Permitted for _chemical_absolute_configuration: # Absolute configuration details # rm = Det. by chiral ref. mol. with known abs.conf # ad = Det. by anomalous dispersion # rmad = Det. by 'rm' and 'ad' # syn = Det. with reference to synthesis # unk = Unknown/Arbitrary _chemical_absolute_configuration ? _refine_ls_number_reflns ? _refine_ls_number_parameters ? _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref ? _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_diff_density_rms ? #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N Uiso 0.11335 0.09241 0.34934 0.500 0.0253 . . . . N N Uiso -0.01378 0.00000 0.18915 0.500 0.0253 . . . . N N Uiso -0.55113 0.00000 0.05371 0.500 0.0253 . . . . N N Uiso 0.20170 0.11735 0.72135 0.500 0.0253 . . . . N N Uiso 0.50887 0.17201 0.24919 0.500 0.0253 . . . . O O Uiso 0.59878 0.01212 0.74940 0.500 0.0253 . . . . C1 C Uiso -0.19340 0.07259 0.22856 0.500 0.0253 . . . . C C Uiso -0.53017 0.05273 0.11527 0.500 0.0253 . . . . C C Uiso -0.28334 0.05380 0.18556 0.500 0.0253 . . . . C C Uiso -0.17365 0.01588 0.15964 0.500 0.0253 . . . . C C Uiso 0.23192 0.05500 0.31829 0.500 0.0253 . . . . C C Uiso -0.44984 0.01629 0.09625 0.500 0.0253 . . . . C C Uiso -0.09625 0.03594 0.21576 0.500 0.0253 . . . . C C Uiso -0.62180 0.03509 0.06906 0.500 0.0253 . . . . C C Uiso 0.05816 0.07371 0.30264 0.500 0.0253 . . . . C C Uiso 0.16959 0.03694 0.27786 0.500 0.0253 . . . . C C Uiso 0.21141 0.11611 0.47163 0.500 0.0253 . . . . C C Uiso -0.00362 0.08221 0.51892 0.500 0.0253 . . . . C C Uiso 0.10771 0.09538 0.44621 0.500 0.0253 . . . . C C Uiso 0.37097 0.14605 0.36112 0.500 0.0253 . . . . C C Uiso 0.25138 0.12266 0.55597 0.500 0.0253 . . . . C C Uiso 0.34463 0.13660 0.20097 0.500 0.0253 . . . . C C Uiso 0.26667 0.11669 0.21629 0.500 0.0253 . . . . C C Uiso 0.03593 0.09042 0.60538 0.500 0.0253 . . . . C C Uiso 0.19274 0.11088 0.31280 0.500 0.0253 . . . . C C Uiso 0.15918 0.11046 0.63448 0.500 0.0253 . . . . C C Uiso 0.39882 0.15134 0.26922 0.500 0.0253 . . . . C C Uiso 0.16884 0.10218 0.79176 0.500 0.0253 . . . . C C Uiso 0.38819 0.10811 0.86658 0.500 0.0253 . . . . C C Uiso -0.05044 0.08645 0.79746 0.500 0.0253 . . . . C C Uiso 0.42358 0.09422 0.94466 0.500 0.0253 . . . . C C Uiso 0.92532 0.15548 0.84841 0.500 0.0253 . . . . C C Uiso 0.59863 0.12626 0.84847 0.500 0.0253 . . . . C C Uiso 0.00896 0.07418 0.88063 0.500 0.0253 . . . . C C Uiso 0.44979 0.13264 0.75135 0.500 0.0253 . . . . C C Uiso 0.22810 0.07746 0.94801 0.500 0.0253 . . . . C C Uiso 0.80882 0.16132 0.75284 0.500 0.0253 . . . . C C Uiso 0.56778 0.15067 0.71145 0.500 0.0253 . . . . C C Uiso 0.84777 0.13757 0.89172 0.500 0.0253 . . . . C C Uiso 0.59884 0.20676 0.29090 0.500 0.0253 . . . . C C Uiso 0.33174 0.22022 0.13245 0.500 0.0253 . . . . C C Uiso 0.26731 0.17835 0.08967 0.500 0.0253 . . . . C C Uiso 0.40873 0.18408 0.17140 0.500 0.0253 . . . . C C Uiso 0.63952 0.18614 0.32060 0.500 0.0253 . . . . C C Uiso 0.19832 0.21527 0.05148 0.500 0.0253 . . . . C C Uiso 0.69790 0.22345 0.34270 0.500 0.0253 . . . . C C Uiso 0.85322 0.21849 0.42405 0.500 0.0253 . . . . C C Uiso 0.15288 0.19405 0.01446 0.500 0.0253 . . . . C C Uiso 0.43133 0.20545 0.19282 0.500 0.0253 . . . . C C Uiso 0.80032 0.18159 0.39652 0.500 0.0253 . . . . C C Uiso 0.93199 0.19785 0.46013 0.500 0.0253 . . . . C C Uiso 0.28549 0.12591 0.38563 0.500 0.0253 . . . . H1 H Uiso 0.30264 0.02522 0.29162 0.500 0.0253 . . . . H H Uiso -0.64196 0.06510 0.09825 0.500 0.0253 . . . . H H Uiso 0.41334 0.05541 0.36226 0.500 0.0253 . . . . H H Uiso -0.79094 0.03515 0.02148 0.500 0.0253 . . . . H H Uiso -0.30145 0.08487 0.20836 0.500 0.0253 . . . . H H Uiso 0.40926 0.15620 0.40712 0.500 0.0253 . . . . H H Uiso 0.34419 0.13591 0.56696 0.500 0.0253 . . . . H H Uiso 0.36437 0.14079 0.13972 0.500 0.0253 . . . . H H Uiso 0.25832 0.10678 0.16866 0.500 0.0253 . . . . H H Uiso -0.02627 0.08166 0.65288 0.500 0.0253 . . . . H H Uiso -0.22297 0.08372 0.75247 0.500 0.0253 . . . . H H Uiso -0.09588 0.06898 0.50725 0.500 0.0253 . . . . H H Uiso 1.06426 0.16500 0.88157 0.500 0.0253 . . . . H H Uiso -0.12705 0.06248 0.88623 0.500 0.0253 . . . . H H Uiso 0.24919 0.06834 0.99844 0.500 0.0253 . . . . H H Uiso 0.90720 0.17242 0.72261 0.500 0.0253 . . . . H H Uiso 0.47241 0.15519 0.65420 0.500 0.0253 . . . . H H Uiso 0.95731 0.13327 0.94767 0.500 0.0253 . . . . H H Uiso 0.35701 0.23434 0.14870 0.500 0.0253 . . . . H H Uiso 0.23585 0.16409 0.07765 0.500 0.0253 . . . . H H Uiso 0.12515 0.22634 0.01284 0.500 0.0253 . . . . H H Uiso 0.66224 0.23730 0.32322 0.500 0.0253 . . . . H H Uiso 0.91961 0.22968 0.46256 0.500 0.0253 . . . . H H Uiso 0.06808 0.19066 -0.04537 0.500 0.0253 . . . . H H Uiso 0.83603 0.16748 0.41206 0.500 0.0253 . . . . H H Uiso 1.05062 0.19525 0.51676 0.500 0.0253 . . . . H H Uiso 0.58456 0.09687 0.99288 0.500 0.0253 . . . . #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C 1.3348(2) . . yes N1 C 1.3766(2) . . yes N1 C 1.4108(2) . . yes N C 1.2546(2) . . yes N C 1.2567(2) . . yes N C 1.3263(2) . . yes N C 1.4130(2) . . yes N C 1.4365(3) . . yes N C 1.4226(2) . . yes N C 1.3945(2) . . yes N C 1.4374(3) . . yes C1 C 1.3822(2) . . no C1 C 1.4191(2) . . no C C 1.3682(2) . . no C C 1.4132(2) . . no C C 1.3426(2) . . no C C 1.3040(2) . . no C C 1.3454(2) . . no C C 1.3866(2) . . no C C 1.5305(3) . . no C C 1.3894(2) . . no C C 1.4216(2) . . no C C 1.4371(3) . . no C C 1.3782(2) . . no C C 1.4489(3) . . no C C 1.4225(2) . . no C C 1.2845(2) . . no C C 1.4370(3) . . no C C 1.3503(2) . . no C C 1.3789(2) . . no C C 1.4416(3) . . no C C 1.3263(2) . . no C C 1.3651(2) . . no C C 1.4892(3) . . no C C 1.4196(2) . . no C C 1.3955(2) . . no C C 1.3386(2) . . no C C 1.4299(2) . . no C C 1.4644(3) . . no C C 1.4362(3) . . no C C 1.3262(2) . . no C C 1.4711(3) . . no C C 1.3456(2) . . no C C 1.5376(3) . . no C C 1.3485(2) . . no C C 1.2809(2) . . no C C 1.3811(2) . . no C C 1.2922(2) . . no C C 1.3853(2) . . no C C 1.3417(2) . . no C C 1.5247(3) . . no C C 1.2886(2) . . no C C 1.3230(2) . . no C C 1.3226(2) . . no C C 1.5209(3) . . no C C 1.3950(2) . . no C C 1.2645(2) . . no C C 1.4577(3) . . no C C 1.3269(2) . . no C C 1.4386(3) . . no C C 1.4564(3) . . no C1 H 0.9300 . . no C H 0.9300 . . no C H1 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no C H 0.9300 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C N1 C 125.90(1) . . . yes C N1 C 126.99(1) . . . yes C N1 C 107.08(1) . . . yes C N C 116.13(1) . . . yes C N C 123.26(1) . . . yes C N C 110.08(1) . . . yes C N C 126.55(1) . . . yes C N C 122.35(1) . . . yes C N C 107.58(1) . . . yes C C1 C 122.04(1) . . . no C1 C C 116.10(1) . . . no C C C 121.99(1) . . . no C1 C C 121.86(1) . . . no C C C 124.60(1) . . . no C C C 117.22(1) . . . no N C C 127.22(1) . . . yes N C C 114.30(1) . . . yes C C C 117.13(1) . . . no C C C 127.09(1) . . . no N C C 121.50(1) . . . yes N C C 115.11(1) . . . yes C C C 123.22(1) . . . no C C C 123.13(1) . . . no C C C 115.03(1) . . . no C C C 120.88(1) . . . no C C C 117.05(1) . . . no N1 C C1 119.53(1) . . . yes N1 C C 126.76(1) . . . yes C1 C C 113.69(1) . . . no C C C 133.97(1) . . . no C C C 106.31(1) . . . no C C C 118.89(1) . . . no C C C 104.72(1) . . . no C C C 131.01(1) . . . no C C C 124.00(1) . . . no C C C 115.18(1) . . . no N1 C C 110.75(1) . . . yes N1 C C 132.16(1) . . . yes C C C 116.90(1) . . . no C C C 120.75(1) . . . no C C C 123.14(1) . . . no C C C 124.25(1) . . . no C C C 117.20(1) . . . no C C C 129.47(1) . . . no N1 C C 110.53(1) . . . yes N1 C C 130.96(1) . . . yes C C C 117.09(1) . . . no N C C 122.71(1) . . . yes N C C 126.48(1) . . . yes C C C 110.75(1) . . . no N C C 117.88(1) . . . yes N C C 121.61(1) . . . yes C C C 120.35(1) . . . no N C C 106.56(1) . . . yes N C C 130.47(1) . . . yes C C C 122.44(1) . . . no C C C 117.64(1) . . . no C C C 114.57(1) . . . no C C C 126.90(1) . . . no C C C 112.69(1) . . . no C C C 119.91(1) . . . no C C C 125.41(1) . . . no C C C 100.26(1) . . . no C C C 139.13(1) . . . no C C C 120.56(1) . . . no C C C 127.55(1) . . . no N C C 108.21(1) . . . yes N C C 133.40(1) . . . yes C C C 118.39(1) . . . no C C C 118.67(1) . . . no C C C 118.60(1) . . . no C C C 120.68(1) . . . no C C C 115.15(1) . . . no C C C 123.55(1) . . . no C C C 105.64(1) . . . no C C C 130.81(1) . . . no C C C 120.64(1) . . . no C C C 122.92(1) . . . no N C C 130.25(1) . . . yes N C C 110.33(1) . . . yes C C C 118.86(1) . . . no N C C 109.94(1) . . . yes N C C 127.97(1) . . . yes C C C 121.73(1) . . . no C C C 126.23(1) . . . no C C C 113.98(1) . . . no C C C 127.88(1) . . . no C C C 108.83(1) . . . no C C C 131.64(1) . . . no C C C 106.03(1) . . . no C C C 122.27(1) . . . no C C C 121.55(1) . . . no C C C 111.05(1) . . . no C C1 H 119.00 . . . no C C1 H 119.00 . . . no C C H 118.00 . . . no C C H 118.00 . . . no C C H1 121.00 . . . no C C H1 121.00 . . . no C C H 116.00 . . . no C C H 116.00 . . . no C C H 122.00 . . . no C C H 121.00 . . . no C C H 122.00 . . . no C C H 122.00 . . . no C C H 120.00 . . . no C C H 120.00 . . . no C C H 118.00 . . . no C C H 118.00 . . . no C C H 118.00 . . . no C C H 118.00 . . . no C C H 121.00 . . . no C C H 121.00 . . . no C C H 115.00 . . . no C C H 115.00 . . . no C C H 124.00 . . . no C C H 123.00 . . . no C C H 120.00 . . . no C C H 120.00 . . . no C C H 117.00 . . . no C C H 117.00 . . . no C C H 116.00 . . . no C C H 116.00 . . . no C C H 121.00 . . . no C C H 121.00 . . . no C C H 121.00 . . . no C C H 121.00 . . . no C C H 120.00 . . . no C C H 120.00 . . . no C C H 123.00 . . . no C C H 122.00 . . . no C C H 120.00 . . . no C C H 120.00 . . . no C C H 119.00 . . . no C C H 118.00 . . . no C C H 117.00 . . . no C C H 117.00 . . . no C C H 123.00 . . . no C C H 123.00 . . . no C C H 116.00 . . . no C C H 116.00 . . . no C C H 126.00 . . . no C C H 126.00 . . . no C C H 119.00 . . . no C C H 119.00 . . . no C C H 124.00 . . . no C C H 125.00 . . . no 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 C N1 C C 120.66(2) . . . . no C N1 C C -170.32(2) . . . . no C N1 C C 7.62(2) . . . . no C N1 C C -4.61(2) . . . . no C N1 C C 173.34(2) . . . . no C N1 C C -11.72(2) . . . . no C N1 C C 170.31(2) . . . . no C N1 C C -56.91(2) . . . . no C N1 C C1 124.83(2) . . . . no C N1 C C1 -57.60(2) . . . . no C N1 C C -4.42(2) . . . . no C N1 C C 173.55(2) . . . . no C N C C 4.49(2) . . . . no C N C C -178.31(2) . . . . no C N C C -155.57(2) . . . . no C N C C 31.27(2) . . . . no C N C C -168.68(2) . . . . no C N C C -19.33(2) . . . . no C N C C -40.90(2) . . . . no C N C C 173.03(2) . . . . no C N C C -166.72(2) . . . . no C N C C -25.55(2) . . . . no C N C C 1.44(2) . . . . no C N C C 9.92(2) . . . . no C N C C 10.22(2) . . . . no C N C C -140.99(2) . . . . no C N C C 38.41(2) . . . . no C N C C -165.47(2) . . . . no C N C C 147.51(2) . . . . no C N C C -177.59(2) . . . . no C N C C 151.88(2) . . . . no C N C C -7.10(2) . . . . no C N C C 39.23(2) . . . . no C N C C -146.20(2) . . . . no C N C C 2.19(2) . . . . no C N C C 151.39(2) . . . . no C C1 C N1 -173.21(2) . . . . no C C1 C C 178.81(2) . . . . no C C1 C C 8.32(2) . . . . no C C1 C C -3.74(2) . . . . no C C C C 12.07(2) . . . . no C C C C -12.05(2) . . . . no N C C C 177.49(2) . . . . no C C C C1 -5.69(2) . . . . no C C C C 173.92(2) . . . . no C C C N1 -179.04(2) . . . . no C C C C -7.35(2) . . . . no C C C C -6.54(2) . . . . no C C C C 2.75(2) . . . . no C C C N1 178.99(2) . . . . no C C C N1 175.97(2) . . . . no C C C C -175.96(2) . . . . no C C C C -7.30(2) . . . . no C C C N -176.01(2) . . . . no C C C C -0.55(2) . . . . no C C C N 179.93(2) . . . . no N C C C -177.74(2) . . . . no C C C N1 -8.04(2) . . . . no C C C C -10.07(2) . . . . no C C C C -179.16(2) . . . . no C C C N1 -178.84(2) . . . . no C C C C -13.88(2) . . . . no C C C N -177.72(2) . . . . no C C C C 4.90(2) . . . . no C C C C 178.93(2) . . . . no N C C C 13.17(2) . . . . no C C C C -6.08(2) . . . . no C1 C C C -4.50(2) . . . . no C1 C C C -173.31(2) . . . . no C C C C 172.95(2) . . . . no C C C C 13.05(2) . . . . no C C C C 2.57(2) . . . . no C C C C 7.94(2) . . . . no C C C N 174.68(2) . . . . no C C C C 179.67(2) . . . . no C C C C 7.27(2) . . . . no C C C C 175.45(2) . . . . no N C C N -7.21(2) . . . . no N C C C 177.93(2) . . . . no C C C N -173.06(2) . . . . no N C C C -174.81(2) . . . . no N C C C -4.89(2) . . . . no C C C C 12.76(2) . . . . no C C C C -177.32(2) . . . . no N C C C 178.44(2) . . . . no C C C C -11.12(2) . . . . no C C C C -6.42(2) . . . . no C C C C -174.93(2) . . . . no C C C C 5.88(2) . . . . no C C C C -0.61(2) . . . . no C C C C 174.69(2) . . . . no C C C C -8.12(2) . . . . no C C C C 3.95(2) . . . . no C C C C -0.37(2) . . . . no C C C C 13.19(2) . . . . no C C C C -12.12(2) . . . . no C C C C -174.03(2) . . . . no C C C C 0.64(2) . . . . no C C C N 177.52(2) . . . . no C C C C -2.66(2) . . . . no C C C C -170.03(2) . . . . no C C C C 6.76(2) . . . . no C C C C 1.71(2) . . . . no C C C N1 -0.55(2) . . . . no C C C C -176.94(2) . . . . no C C C C -1.82(2) . . . . no C C C C 9.26(2) . . . . no N C C C -176.87(2) . . . . no C C C C 3.37(2) . . . . no C C C C -7.89(2) . . . . no C C C N -179.82(2) . . . . no C C C C -6.15(2) . . . . no C C C N -0.38(2) . . . . no C C C C 173.29(2) . . . . no C C C C 2.87(2) . . . . no C C C C -176.42(2) . . . . no C C C C 179.15(2) . . . . no C C C C -3.83(2) . . . . no C C C C -1.47(2) . . . . no C C C C 175.56(2) . . . . no C C C C -2.82(2) . . . . no C C C C 178.90(2) . . . . no C C C C 2.28(2) . . . . no C C C N 175.72(2) . . . . no C C C C 5.13(2) . . . . no C C C C -5.05(2) . . . . no C C C C -0.48(2) . . . . no C C C N -4.62(2) . . . . no C C C C 175.20(2) . . . . no C1 C C C 177.94(2) . . . . no N C C C 6.75(2) . . . . no N C C C -175.88(2) . . . . no C C C C 179.10(2) . . . . no C C C C -3.54(2) . . . . no C C C C 4.14(2) . . . . no C C C C -176.16(2) . . . . no C C C N1 -175.12(2) . . . . no C C C C 0.48(2) . . . . no N C C C 176.79(2) . . . . no C C C C 4.35(2) . . . . no C C C C 3.87(2) . . . . no C C C C 1.84(2) . . . . no C C C C -3.24(2) . . . . no C C C C -0.07(2) . . . . no # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; _iucr_refine_instructions_details ; ; _iucr_refine_reflections_details ; ; #===END