#------------------------------------------------------------------------------ #$Date: 2013-08-29 16:37:19 +0100 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200388.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200388 loop_ _publ_author_name 'Camiolo, Salvatore' 'Coles, Simon J.' 'Gale, Philip A.' 'Hursthouse, Michael B.' 'Sessler, Jonathan L.' _publ_section_title ; Tetrabutylammonium meso-octamethylcalix[4]pyrrole fluoride dichloromethane solvate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o816 _journal_page_last o818 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C16 H36 N 1+, C28 H36 N4, F 1-, C H2 Cl2' _chemical_formula_moiety 'C16 H36 N 1+, C28 H36 N4, F 1-, C H2 Cl2' _chemical_formula_sum 'C45 H64 Cl2 F N5' _chemical_formula_weight 764.91 _space_group_IT_number 31 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 19.846(4) _cell_length_b 10.653(2) _cell_length_c 10.469(2) _cell_measurement_reflns_used 45620 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.91 _cell_volume 2213.4(7) _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)' _computing_data_reduction 'DENZO and COLLECT' _computing_molecular_graphics 'PLATON (Spek, 1990) and CAMERON (Watkin et al., 1993)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_measured_fraction_theta_full .994 _diffrn_measured_fraction_theta_max .994 _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method '\f and \w scans to fill Ewald sphere' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0196 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5325 _diffrn_reflns_theta_full 27.47 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 2.91 _exptl_absorpt_coefficient_mu .186 _exptl_absorpt_correction_T_max .9708 _exptl_absorpt_correction_T_min .9672 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.148 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 824 _exptl_crystal_size_max .18 _exptl_crystal_size_mid .16 _exptl_crystal_size_min .16 _refine_diff_density_max .694 _refine_diff_density_min -.732 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack .0(3) _refine_ls_extinction_coef .023(10) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 291 _refine_ls_number_reflns 2739 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_gt .0744 _refine_ls_shift/su_max .054 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1422P)^2^+0.5073P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .2158 _reflns_number_gt 2396 _reflns_number_total 2739 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bt6058.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 2213.3(8) _cod_database_code 2200388 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y, z+1/2' '-x, y, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C23 .5 .6387(14) .9583(10) .124(5) Uani d S 1 . . C H23A .5 .7081 .8954 .148 Uiso calc SR 1 . . H H23B .5 .559 .9097 .148 Uiso calc SR 1 . . H Cl1 .4255(2) .6468(3) 1.0462(3) .1823(19) Uani d U 1 . . Cl C1 .35361(17) .0451(3) .6689(4) .0314(7) Uani d . 1 . . C C2 .30480(18) .0584(4) .5779(4) .0389(9) Uani d . 1 . . C H2 .2763 -.0063 .5465 .047 Uiso calc R 1 . . H C3 .3042(2) .1854(4) .5385(4) .0420(9) Uani d . 1 . . C H3 .2748 .2214 .4769 .05 Uiso calc R 1 . . H C4 .35389(19) .2475(3) .6053(4) .0337(8) Uani d . 1 . . C C5 .37307(18) -.0667(3) .7510(4) .0312(8) Uani d . 1 . . C C6 .3705(2) -.0278(4) .8931(4) .0413(9) Uani d . 1 . . C H6A .4041 .0377 .9092 .062 Uiso calc R 1 . . H H6B .3803 -.1009 .9469 .062 Uiso calc R 1 . . H H6C .3255 .0044 .9135 .062 Uiso calc R 1 . . H C7 .32212(19) -.1737(4) .7299(5) .0449(10) Uani d . 1 . . C H7A .2765 -.1429 .7469 .067 Uiso calc R 1 . . H H7B .3324 -.2432 .788 .067 Uiso calc R 1 . . H H7C .325 -.2031 .6413 .067 Uiso calc R 1 . . H C8 .44301(17) -.1155(3) .7193(3) .0260(7) Uani d . 1 . . C C9 .46408(16) -.2248(3) .6618(3) .0260(7) Uani d . 1 . . C H9 .4358 -.2888 .6281 .031 Uiso calc R 1 . . H C10 .3733(2) .3863(4) .6102(4) .0401(9) Uani d . 1 . . C C11 .3697(3) .4327(4) .7504(4) .0463(10) Uani d . 1 . . C H11A .4017 .385 .8026 .069 Uiso calc R 1 . . H H11B .324 .4204 .7834 .069 Uiso calc R 1 . . H H11C .3812 .5222 .7538 .069 Uiso calc R 1 . . H C12 .3210(3) .4598(5) .5309(6) .0608(14) Uani d . 1 . . C H12A .3289 .5501 .5408 .091 Uiso calc R 1 . . H H12B .2756 .4392 .5607 .091 Uiso calc R 1 . . H H12C .3254 .4368 .4406 .091 Uiso calc R 1 . . H C13 .4429(2) .4112(3) .5585(4) .0379(9) Uani d . 1 . . C C14 .4645(2) .4790(4) .4531(4) .0436(9) Uani d . 1 . . C H14 .4364 .5185 .3917 .052 Uiso calc R 1 . . H N1 .38363(14) .1611(3) .6846(3) .0302(6) Uani d . 1 . . N H1 .4169 .1772 .7376 .036 Uiso calc R 1 . . H N2 .5 -.0491(3) .7543(4) .0244(8) Uani d S 1 . . N H2A .5 .0243 .7929 .029 Uiso calc SR 1 . . H N3 .5 .3712(4) .6214(4) .0326(9) Uani d S 1 . . N H3A .5 .3264 .692 .039 Uiso calc SR 1 . . H F1 .5 .2000(2) .8234(3) .0289(6) Uani d S 1 . . F N4 .5 .0539(4) .2866(4) .0239(8) Uani d S 1 . 2 N C15 .4582(3) -.0020(6) .3947(6) .0139(12) Uani d P .4 . 1 C H15A .4444 .012 .4844 .017 Uiso calc PR .4 . 1 H H15B .4444 .0739 .3468 .017 Uiso calc PR .4 . 1 H C16 .4110(2) -.1152(4) .3420(7) .0603(16) Uani d P .5 A 1 C H16A .4387 -.1595 .2776 .072 Uiso calc PR .5 A 1 H H16B .4062 -.174 .4146 .072 Uiso calc PR .5 A 1 H C17 .3488(4) -.1065(8) .2898(8) .0422(16) Uani d P .6 A 1 C H17A .3534 -.0992 .1959 .051 Uiso calc PR .6 A 1 H H17B .3269 -.0289 .3212 .051 Uiso calc PR .6 A 1 H C18 .3001(2) -.2269(5) .3229(5) .0505(11) Uani d P .5 A 1 C H18A .3217 -.3043 .2933 .076 Uiso calc PR .5 A 1 H H18B .2567 -.2166 .2796 .076 Uiso calc PR .5 A 1 H H18C .2929 -.2315 .4153 .076 Uiso calc PR .5 A 1 H C19 .4566(3) .1044(6) .1796(6) .0148(12) Uani d P .4 . 1 C H19A .4435 .091 .0894 .018 Uiso calc PR .4 . 1 H H19B .4435 .0271 .2257 .018 Uiso calc PR .4 . 1 H C20 .4060(3) .2131(5) .2323(11) .091(3) Uani d P .5 B 1 C H20A .3742 .1802 .297 .11 Uiso calc PR .5 B 1 H H20B .431 .2854 .2681 .11 Uiso calc PR .5 B 1 H C21 .3684(4) .2486(9) .1004(9) .0516(18) Uani d P .6 B 1 C H21A .402 .2615 .0317 .062 Uiso calc PR .6 B 1 H H21B .3381 .1794 .0744 .062 Uiso calc PR .6 B 1 H C22 .3317(3) .3574(6) .1192(6) .0696(15) Uani d P .5 B 1 C H22A .2961 .3417 .1821 .104 Uiso calc PR .5 B 1 H H22B .3113 .3838 .0383 .104 Uiso calc PR .5 B 1 H H22C .3615 .4238 .1507 .104 Uiso calc PR .5 B 1 H C15' .4551(4) -.0459(7) .2263(7) .0414(15) Uani d P .6 C 2 C H15C .483 -.1088 .181 .05 Uiso calc PR .6 C 2 H H15D .4242 -.0068 .1637 .05 Uiso calc PR .6 C 2 H C16' .4110(2) -.1152(4) .3420(7) .0603(16) Uani d P .5 C 2 C C17' .3463(6) -.1661(13) .2460(12) .048(3) Uani d P .4 C 2 C H17C .3248 -.0938 .2027 .058 Uiso calc PR .4 C 2 H H17D .3637 -.2242 .18 .058 Uiso calc PR .4 C 2 H C18' .3001(2) -.2269(5) .3229(5) .0505(11) Uani d P .5 C 2 C C19' .4577(3) .1589(6) .3477(7) .0384(14) Uani d P .6 D 2 C H19C .4872 .227 .3795 .046 Uiso calc PR .6 D 2 H H19D .4311 .1256 .4203 .046 Uiso calc PR .6 D 2 H C20' .4060(3) .2131(5) .2323(11) .091(3) Uani d P .5 D 2 C C21' .4106(5) .2930(9) .1543(10) .037(2) Uani d P .4 D 2 C H21C .4306 .2577 .0754 .044 Uiso calc PR .4 D 2 H H21D .441 .3599 .186 .044 Uiso calc PR .4 D 2 H C22' .3317(3) .3574(6) .1192(6) .0696(15) Uani d P .5 D 2 C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C23 .220(16) .114(9) .037(4) 0 0 -.005(5) Cl1 .292(5) .142(3) .113(2) -.098(3) .046(3) .031(2) C1 .0295(15) .0304(16) .0342(17) -.0004(12) .0054(15) -.0083(15) C2 .0286(15) .043(2) .045(2) .0012(14) -.0004(16) -.0136(17) C3 .0346(18) .054(2) .037(2) .0096(16) -.0023(16) -.0057(18) C4 .0383(17) .0340(18) .0288(17) .0059(14) -.0017(15) -.0005(14) C5 .0306(15) .0274(15) .0355(19) -.0056(13) .0099(14) -.0065(15) C6 .054(2) .0348(19) .0353(19) -.0041(17) .0201(18) -.0035(16) C7 .0359(19) .0333(18) .066(3) -.0086(15) .020(2) -.0056(19) C8 .0324(16) .0214(14) .0243(15) -.0034(12) .0048(13) -.0002(12) C9 .0338(16) .0206(14) .0237(15) -.0053(12) .0011(13) -.0006(12) C10 .052(2) .0322(18) .0363(19) .0130(16) -.0041(18) .0042(16) C11 .066(3) .0252(16) .048(2) .0098(17) .012(2) -.0052(18) C12 .068(3) .050(3) .064(3) .021(2) -.012(3) .012(2) C13 .061(2) .0237(15) .0289(17) .0069(15) -.0047(17) .0011(14) C14 .073(3) .0278(17) .0302(18) .0047(18) -.0076(19) .0036(15) N1 .0308(13) .0302(14) .0297(13) .0022(11) -.0033(12) -.0019(12) N2 .0308(18) .0199(16) .0225(18) 0 0 -.0044(14) N3 .049(2) .0243(18) .0241(19) 0 0 .0011(16) F1 .0393(14) .0245(12) .0228(13) 0 0 -.0022(11) N4 .0248(16) .0276(18) .0192(18) 0 0 .0021(15) C15 .015(3) .018(3) .008(3) .000(2) .004(2) .002(2) C16 .036(2) .034(2) .111(5) -.0078(16) .025(3) .000(3) C17 .040(3) .041(4) .045(4) -.004(3) -.005(3) .015(3) C18 .040(2) .065(3) .046(2) -.0112(19) -.0119(19) .007(2) C19 .023(3) .012(3) .009(3) -.001(2) -.003(3) .001(2) C20 .073(4) .038(2) .163(8) .020(2) -.058(5) -.011(4) C21 .043(4) .063(5) .049(4) .002(3) -.005(4) -.004(4) C22 .080(4) .076(4) .053(3) .008(3) -.022(3) .014(3) C15' .050(4) .039(3) .035(3) -.005(3) -.007(3) -.002(3) C16' .036(2) .034(2) .111(5) -.0078(16) .025(3) .000(3) C17' .061(7) .049(6) .035(6) -.038(6) -.008(5) .002(5) C18' .040(2) .065(3) .046(2) -.0112(19) -.0119(19) .007(2) C19' .042(3) .038(3) .034(3) .002(3) .004(3) -.002(3) C20' .073(4) .038(2) .163(8) .020(2) -.058(5) -.011(4) C21' .042(5) .032(5) .035(5) .005(4) -.001(4) .013(4) C22' .080(4) .076(4) .053(3) .008(3) -.022(3) .014(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C23 Cl1 . 1.745(7) ? C23 Cl1 4_655 1.745(7) ? C23 H23A . .99 ? C23 H23B . .99 ? C1 C2 . 1.366(6) ? C1 N1 . 1.382(5) ? C1 C5 . 1.518(5) ? C2 C3 . 1.415(6) ? C2 H2 . .95 ? C3 C4 . 1.379(6) ? C3 H3 . .95 ? C4 N1 . 1.373(5) ? C4 C10 . 1.529(5) ? C5 C8 . 1.519(5) ? C5 C7 . 1.539(5) ? C5 C6 . 1.546(6) ? C6 H6A . .98 ? C6 H6B . .98 ? C6 H6C . .98 ? C7 H7A . .98 ? C7 H7B . .98 ? C7 H7C . .98 ? C8 C9 . 1.376(5) ? C8 N2 . 1.384(4) ? C9 C9 4_655 1.426(6) ? C9 H9 . .95 ? C10 C13 . 1.508(6) ? C10 C12 . 1.542(6) ? C10 C11 . 1.550(6) ? C11 H11A . .98 ? C11 H11B . .98 ? C11 H11C . .98 ? C12 H12A . .98 ? C12 H12B . .98 ? C12 H12C . .98 ? C13 N3 . 1.378(5) ? C13 C14 . 1.387(6) ? C14 C14 4_655 1.408(10) ? C14 H14 . .95 ? N1 H1 . .88 ? N2 C8 4_655 1.384(4) ? N2 H2A . .88 ? N3 C13 4_655 1.378(5) ? N3 H3A . .88 ? N4 C15' . 1.525(7) ? N4 C15' 4_655 1.525(7) ? N4 C19' 4_655 1.538(7) ? N4 C19' . 1.538(7) ? C15 C16 . 1.623(8) ? C15 C15 4_655 1.660(12) ? C15 H15A . .99 ? C15 H15B . .99 ? C16 C17 . 1.353(9) ? C16 H16A . .99 ? C16 H16B . .99 ? C17 C18 . 1.643(9) ? C17 H17A . .99 ? C17 H17B . .99 ? C18 H18A . .98 ? C18 H18B . .98 ? C18 H18C . .98 ? C19 C20 . 1.629(9) ? C19 C19 4_655 1.722(13) ? C19 H19A . .99 ? C19 H19B . .99 ? C20 C21 . 1.615(12) ? C20 H20A . .99 ? C20 H20B . .99 ? C21 C22 . 1.384(10) ? C21 H21A . .99 ? C21 H21B . .99 ? C22 H22A . .98 ? C22 H22B . .98 ? C22 H22C . .98 ? C15' H15C . .99 ? C15' H15D . .99 ? C17' H17C . .99 ? C17' H17D . .99 ? C19' H19C . .99 ? C19' H19D . .99 ? C21' H21C . .99 ? C21' H21D . .99 ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle Cl1 C23 Cl1 . 4_655 116.0(7) Cl1 C23 H23A . . 108.3 Cl1 C23 H23A 4_655 . 108.3 Cl1 C23 H23B . . 108.3 Cl1 C23 H23B 4_655 . 108.3 H23A C23 H23B . . 107.4 C2 C1 N1 . . 107.2(3) C2 C1 C5 . . 131.0(3) N1 C1 C5 . . 121.7(3) C1 C2 C3 . . 108.0(3) C1 C2 H2 . . 126 C3 C2 H2 . . 126 C4 C3 C2 . . 107.8(4) C4 C3 H3 . . 126.1 C2 C3 H3 . . 126.1 N1 C4 C3 . . 107.0(3) N1 C4 C10 . . 121.4(3) C3 C4 C10 . . 131.4(4) C8 C5 C1 . . 112.2(3) C8 C5 C7 . . 108.4(3) C1 C5 C7 . . 109.4(3) C8 C5 C6 . . 109.4(3) C1 C5 C6 . . 109.0(3) C7 C5 C6 . . 108.4(3) C5 C6 H6A . . 109.5 C5 C6 H6B . . 109.5 H6A C6 H6B . . 109.5 C5 C6 H6C . . 109.5 H6A C6 H6C . . 109.5 H6B C6 H6C . . 109.5 C5 C7 H7A . . 109.5 C5 C7 H7B . . 109.5 H7A C7 H7B . . 109.5 C5 C7 H7C . . 109.5 H7A C7 H7C . . 109.5 H7B C7 H7C . . 109.5 C9 C8 N2 . . 107.5(3) C9 C8 C5 . . 131.5(3) N2 C8 C5 . . 120.9(3) C8 C9 C9 . 4_655 107.69(19) C8 C9 H9 . . 126.2 C9 C9 H9 4_655 . 126.2 C13 C10 C4 . . 112.8(3) C13 C10 C12 . . 109.5(4) C4 C10 C12 . . 107.7(4) C13 C10 C11 . . 109.0(4) C4 C10 C11 . . 109.2(3) C12 C10 C11 . . 108.5(4) C10 C11 H11A . . 109.5 C10 C11 H11B . . 109.5 H11A C11 H11B . . 109.5 C10 C11 H11C . . 109.5 H11A C11 H11C . . 109.5 H11B C11 H11C . . 109.5 C10 C12 H12A . . 109.5 C10 C12 H12B . . 109.5 H12A C12 H12B . . 109.5 C10 C12 H12C . . 109.5 H12A C12 H12C . . 109.5 H12B C12 H12C . . 109.5 N3 C13 C14 . . 106.7(4) N3 C13 C10 . . 121.8(3) C14 C13 C10 . . 131.4(4) C13 C14 C14 . 4_655 108.0(3) C13 C14 H14 . . 126 C14 C14 H14 4_655 . 126 C4 N1 C1 . . 110.1(3) C4 N1 H1 . . 125 C1 N1 H1 . . 125 C8 N2 C8 . 4_655 109.6(4) C8 N2 H2A . . 125.2 C8 N2 H2A 4_655 . 125.2 C13 N3 C13 . 4_655 110.6(4) C13 N3 H3A . . 124.7 C13 N3 H3A 4_655 . 124.7 C15' N4 C15' . 4_655 71.5(6) C15' N4 C19' . 4_655 177.2(4) C15' N4 C19' 4_655 4_655 111.1(4) C15' N4 C19' . . 111.1(4) C15' N4 C19' 4_655 . 177.2(4) C19' N4 C19' 4_655 . 66.2(5) C16 C15 C15 . 4_655 125.2(3) C16 C15 H15A . . 106 C15 C15 H15A 4_655 . 106 C16 C15 H15B . . 106 C15 C15 H15B 4_655 . 106 H15A C15 H15B . . 106.3 C17 C16 C15 . . 127.8(5) C17 C16 H16A . . 105.4 C15 C16 H16A . . 105.4 C17 C16 H16B . . 105.4 C15 C16 H16B . . 105.4 H16A C16 H16B . . 106 C16 C17 C18 . . 113.5(5) C16 C17 H17A . . 108.9 C18 C17 H17A . . 108.9 C16 C17 H17B . . 108.9 C18 C17 H17B . . 108.9 H17A C17 H17B . . 107.7 C20 C19 C19 . 4_655 128.0(3) C20 C19 H19A . . 105.3 C19 C19 H19A 4_655 . 105.3 C20 C19 H19B . . 105.3 C19 C19 H19B 4_655 . 105.3 H19A C19 H19B . . 106 C21 C20 C19 . . 99.3(7) C21 C20 H20A . . 111.9 C19 C20 H20A . . 111.9 C21 C20 H20B . . 111.9 C19 C20 H20B . . 111.9 H20A C20 H20B . . 109.6 C22 C21 C20 . . 108.5(7) C22 C21 H21A . . 110 C20 C21 H21A . . 110 C22 C21 H21B . . 110 C20 C21 H21B . . 110 H21A C21 H21B . . 108.4 N4 C15' H15C . . 110 N4 C15' H15D . . 110 H15C C15' H15D . . 108.4 H17C C17' H17D . . 108.5 N4 C19' H19C . . 110.4 N4 C19' H19D . . 110.4 H19C C19' H19D . . 108.6 H21C C21' H21D . . 108 _cod_database_fobs_code 2200388