#------------------------------------------------------------------------------ #$Date: 2022-03-28 12:04:33 +0300 (Mon, 28 Mar 2022) $ #$Revision: 274036 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104897.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8104897 loop_ _publ_author_name 'Averdunk, Arthur' 'Hosten, Eric C.' 'Betz, Richard' _publ_section_title ; Crystal structure of phenarsazine chloride acetic acid solvate, C14H13AsClNO2 ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 113 _journal_page_last 115 _journal_paper_doi 10.1515/ncrs-2020-0434 _journal_volume 236 _journal_year 2021 _chemical_formula_moiety 'C12 H9 As Cl N, C2 H4 O2' _chemical_formula_sum 'C14 H13 As Cl N O2' _chemical_formula_weight 337.62 _chemical_name_systematic 'Phenarsazine chloride acetic acid solvate' _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary SHELXS _atom_sites_solution_secondary difmap _cell_angle_alpha 87.438(4) _cell_angle_beta 73.450(4) _cell_angle_gamma 72.167(4) _cell_formula_units_Z 2 _cell_length_a 7.7180(7) _cell_length_b 8.2190(7) _cell_length_c 11.9620(10) _cell_measurement_reflns_used 8025 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 28.35 _cell_measurement_theta_min 2.89 _cell_volume 691.66(11) _computing_cell_refinement 'SAINT [1]' _computing_data_collection 'APEX2 [1]' _computing_data_reduction 'SAINT [1]' _computing_molecular_graphics 'ORTEP3 [3], Mercury [4]' _computing_publication_material 'SHELXL-97 [2], PLATON [5]' _computing_structure_refinement 'SHELXL-97 [2]' _computing_structure_solution 'SHELXS-97 [2]' _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0197 _diffrn_reflns_av_sigmaI/netI 0.0180 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 12346 _diffrn_reflns_theta_full 28.36 _diffrn_reflns_theta_max 28.36 _diffrn_reflns_theta_min 1.78 _exptl_absorpt_coefficient_mu 2.646 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8228 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; SADABS [6] ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.621 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needles _exptl_crystal_F_000 340 _exptl_crystal_size_max 0.574 _exptl_crystal_size_mid 0.106 _exptl_crystal_size_min 0.067 _refine_diff_density_max 0.600 _refine_diff_density_min -0.248 _refine_diff_density_rms 0.050 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 178 _refine_ls_number_reflns 3435 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0239 _refine_ls_R_factor_gt 0.0203 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.015P)^2^+3.2P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.0541 _reflns_number_gt 3118 _reflns_number_total 3435 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL ka009 in P -1 CELL 0.71069 7.7180 8.2190 11.9620 87.438 73.450 72.167 ZERR 2 0.0007 0.0007 0.0010 0.004 0.004 0.004 LATT 1 SFAC C H As Cl N O UNIT 28 26 2 2 2 4 ACTA BOND $H CONF HTAB TEMP -73 EQIV $1 -x, -y, -z+1 EQIV $2 -x, -y+1, -z EQIV $3 1+x,-1+y,z EQIV $4 -1-x,1-y,1-z HTAB N1 Cl1_$1 HTAB O901 O902_$2 HTAB C15 O902_$3 HTAB C25 CL1_$4 HTAB C91 CL1_$2 MPLA C11 C12 C13 C14 C15 C16 MPLA As1 C11 C12 N1 C22 C21 MPLA C21 C22 C23 C24 C25 C26 MPLA C11 C12 C13 C14 C15 C16 L.S. 10 FMAP 2 PLAN -5 WGHT 0.028100 0.205700 FVAR 0.21856 AS1 3 0.004960 0.312269 0.293392 11.00000 0.03514 0.02605 = 0.02839 0.00581 -0.01368 -0.01055 CL1 4 -0.170508 0.143543 0.266430 11.00000 0.03658 0.03430 = 0.03411 0.00210 -0.01812 -0.01200 N1 5 0.143765 0.112826 0.508314 11.00000 0.03144 0.02854 = 0.02389 0.00350 -0.00887 -0.00275 H71 2 0.169281 0.055588 0.563191 11.00000 0.04027 C11 1 0.228564 0.131030 0.296246 11.00000 0.02796 0.02703 = 0.02797 0.00073 -0.00940 -0.01126 C12 1 0.263296 0.056361 0.398360 11.00000 0.02623 0.02467 = 0.02896 -0.00086 -0.00797 -0.01049 C13 1 0.428111 -0.081852 0.389706 11.00000 0.03054 0.02856 = 0.03557 0.00117 -0.01206 -0.00798 AFIX 43 H13 2 0.451584 -0.135028 0.458363 11.00000 -1.20000 AFIX 0 C14 1 0.555656 -0.140818 0.282863 11.00000 0.02765 0.03190 = 0.04558 -0.00649 -0.00671 -0.00596 AFIX 43 H14 2 0.666908 -0.234173 0.278302 11.00000 -1.20000 AFIX 0 C15 1 0.523764 -0.065436 0.181372 11.00000 0.03565 0.04472 = 0.03327 -0.00856 0.00003 -0.01295 AFIX 43 H15 2 0.612999 -0.106108 0.107685 11.00000 -1.20000 AFIX 0 C16 1 0.362216 0.068228 0.188650 11.00000 0.03769 0.04170 = 0.02687 0.00044 -0.00699 -0.01614 AFIX 43 H16 2 0.340288 0.119526 0.119159 11.00000 -1.20000 AFIX 0 C21 1 -0.098888 0.351625 0.458421 11.00000 0.02770 0.02371 = 0.03072 -0.00023 -0.01115 -0.00915 C22 1 -0.019026 0.251114 0.539549 11.00000 0.02707 0.02365 = 0.02919 -0.00030 -0.00875 -0.00887 C23 1 -0.107232 0.291469 0.659041 11.00000 0.03522 0.03310 = 0.02926 0.00084 -0.00839 -0.01162 AFIX 43 H23 2 -0.054473 0.224092 0.714886 11.00000 -1.20000 AFIX 0 C24 1 -0.269670 0.427986 0.695955 11.00000 0.03327 0.03720 = 0.03478 -0.00773 -0.00263 -0.01233 AFIX 43 H24 2 -0.328311 0.453432 0.777191 11.00000 -1.20000 AFIX 0 C25 1 -0.349164 0.529161 0.616105 11.00000 0.02814 0.03046 = 0.05029 -0.00945 -0.00857 -0.00496 AFIX 43 H25 2 -0.460827 0.623771 0.642073 11.00000 -1.20000 AFIX 0 C26 1 -0.263661 0.490071 0.499245 11.00000 0.03118 0.02661 = 0.04499 0.00001 -0.01683 -0.00728 AFIX 43 H26 2 -0.317706 0.558843 0.444385 11.00000 -1.20000 AFIX 0 O901 6 0.240412 0.500891 -0.027789 11.00000 0.03940 0.05704 = 0.10560 -0.00647 -0.01732 -0.01421 AFIX 147 H901 2 0.169009 0.442687 -0.030293 11.00000 -1.50000 AFIX 0 O902 6 -0.033391 0.700977 0.035181 11.00000 0.04479 0.05098 = 0.08911 -0.01977 0.00388 -0.01721 C90 1 0.138957 0.655408 0.008378 11.00000 0.05190 0.05523 = 0.03551 0.00213 -0.01039 -0.02674 C91 1 0.248347 0.774374 0.013863 11.00000 0.08102 0.07960 = 0.04400 0.01133 -0.02471 -0.05345 AFIX 137 H91A 2 0.297867 0.810802 -0.064761 11.00000 -1.50000 H91B 2 0.354279 0.715865 0.045380 11.00000 -1.50000 H91C 2 0.164910 0.874772 0.064583 11.00000 -1.50000 HKLF 4 REM ka009 in P -1 REM R1 = 0.0203 for 3118 Fo > 4sig(Fo) and 0.0239 for all 3435 data REM 178 parameters refined using 0 restraints END ; _cod_data_source_file suppl_j_ncrs-2020-0434_suppl.cif _cod_data_source_block g _cod_depositor_comments ; The following automatic conversions were performed: data item '_symmetry_cell_setting' value 'Triclinic' was changed to 'triclinic' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_original_cell_volume 691.66(10) _cod_original_sg_symbol_H-M 'P-1 ' _cod_database_code 8104897 _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. ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 As1 As 0.00496(2) 0.312269(18) 0.293392(12) 0.02873(6) Uani 1 1 d . . . Cl1 Cl -0.17051(5) 0.14354(5) 0.26643(3) 0.03300(9) Uani 1 1 d . . . N1 N 0.14376(19) 0.11283(16) 0.50831(11) 0.0293(3) Uani 1 1 d . . . H71 H 0.169(3) 0.056(2) 0.5632(17) 0.040(5) Uiso 1 1 d . . . C11 C 0.2286(2) 0.13103(18) 0.29625(12) 0.0267(3) Uani 1 1 d . . . C12 C 0.2633(2) 0.05636(17) 0.39836(12) 0.0259(3) Uani 1 1 d . . . C13 C 0.4281(2) -0.08185(19) 0.38971(14) 0.0312(3) Uani 1 1 d . . . H13 H 0.4516 -0.1350 0.4584 0.037 Uiso 1 1 calc R . . C14 C 0.5557(2) -0.1408(2) 0.28286(15) 0.0363(3) Uani 1 1 d . . . H14 H 0.6669 -0.2342 0.2783 0.044 Uiso 1 1 calc R . . C15 C 0.5238(2) -0.0654(2) 0.18137(15) 0.0395(4) Uani 1 1 d . . . H15 H 0.6130 -0.1061 0.1077 0.047 Uiso 1 1 calc R . . C16 C 0.3622(2) 0.0682(2) 0.18865(13) 0.0349(3) Uani 1 1 d . . . H16 H 0.3403 0.1195 0.1192 0.042 Uiso 1 1 calc R . . C21 C -0.0989(2) 0.35162(17) 0.45842(12) 0.0264(3) Uani 1 1 d . . . C22 C -0.0190(2) 0.25111(17) 0.53955(12) 0.0262(3) Uani 1 1 d . . . C23 C -0.1072(2) 0.2915(2) 0.65904(13) 0.0324(3) Uani 1 1 d . . . H23 H -0.0545 0.2241 0.7149 0.039 Uiso 1 1 calc R . . C24 C -0.2697(2) 0.4280(2) 0.69596(14) 0.0360(3) Uani 1 1 d . . . H24 H -0.3283 0.4534 0.7772 0.043 Uiso 1 1 calc R . . C25 C -0.3492(2) 0.5292(2) 0.61610(16) 0.0374(4) Uani 1 1 d . . . H25 H -0.4608 0.6238 0.6421 0.045 Uiso 1 1 calc R . . C26 C -0.2637(2) 0.49007(19) 0.49924(15) 0.0333(3) Uani 1 1 d . . . H26 H -0.3177 0.5588 0.4444 0.040 Uiso 1 1 calc R . . O901 O 0.2404(2) 0.5009(2) -0.02779(18) 0.0679(4) Uani 1 1 d . . . H901 H 0.1690 0.4427 -0.0303 0.102 Uiso 1 1 calc R . . O902 O -0.0334(2) 0.70098(19) 0.03518(16) 0.0653(4) Uani 1 1 d . . . C90 C 0.1390(3) 0.6554(3) 0.00838(15) 0.0456(4) Uani 1 1 d . . . C91 C 0.2483(4) 0.7744(3) 0.01386(18) 0.0602(6) Uani 1 1 d . . . H91A H 0.2979 0.8108 -0.0648 0.090 Uiso 1 1 calc R . . H91B H 0.3543 0.7159 0.0454 0.090 Uiso 1 1 calc R . . H91C H 0.1649 0.8748 0.0646 0.090 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 As1 0.03514(9) 0.02605(8) 0.02839(8) 0.00581(5) -0.01368(6) -0.01055(6) Cl1 0.0366(2) 0.03430(18) 0.03411(18) 0.00210(14) -0.01812(15) -0.01200(15) N1 0.0314(7) 0.0285(6) 0.0239(6) 0.0035(5) -0.0089(5) -0.0027(5) C11 0.0280(7) 0.0270(7) 0.0280(7) 0.0007(5) -0.0094(6) -0.0113(6) C12 0.0262(7) 0.0247(6) 0.0290(7) -0.0009(5) -0.0080(5) -0.0105(5) C13 0.0305(8) 0.0286(7) 0.0356(8) 0.0012(6) -0.0121(6) -0.0080(6) C14 0.0276(8) 0.0319(8) 0.0456(9) -0.0065(7) -0.0067(7) -0.0060(6) C15 0.0356(9) 0.0447(9) 0.0333(8) -0.0086(7) 0.0000(7) -0.0129(7) C16 0.0377(9) 0.0417(8) 0.0269(7) 0.0004(6) -0.0070(6) -0.0161(7) C21 0.0277(7) 0.0237(6) 0.0307(7) -0.0002(5) -0.0112(6) -0.0091(5) C22 0.0271(7) 0.0236(6) 0.0292(7) -0.0003(5) -0.0087(6) -0.0089(5) C23 0.0352(8) 0.0331(7) 0.0293(7) 0.0008(6) -0.0084(6) -0.0116(6) C24 0.0333(8) 0.0372(8) 0.0348(8) -0.0077(6) -0.0026(6) -0.0123(7) C25 0.0281(8) 0.0305(7) 0.0503(9) -0.0094(7) -0.0086(7) -0.0050(6) C26 0.0312(8) 0.0266(7) 0.0450(9) 0.0000(6) -0.0168(7) -0.0073(6) O901 0.0394(8) 0.0570(9) 0.1056(13) -0.0065(9) -0.0173(8) -0.0142(7) O902 0.0448(8) 0.0510(8) 0.0891(12) -0.0198(8) 0.0039(8) -0.0172(7) C90 0.0519(12) 0.0552(11) 0.0355(9) 0.0021(8) -0.0104(8) -0.0267(9) C91 0.0810(16) 0.0796(15) 0.0440(10) 0.0113(10) -0.0247(10) -0.0534(13) 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' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' 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 C21 As1 C11 96.76(6) . . C21 As1 Cl1 97.96(4) . . C11 As1 Cl1 97.18(4) . . C12 N1 C22 128.51(13) . . C12 N1 H71 116.8(13) . . C22 N1 H71 114.7(13) . . C12 C11 C16 118.88(14) . . C12 C11 As1 123.91(11) . . C16 C11 As1 117.19(11) . . N1 C12 C11 123.16(13) . . N1 C12 C13 117.75(13) . . C11 C12 C13 119.08(13) . . C14 C13 C12 120.54(14) . . C14 C13 H13 119.7 . . C12 C13 H13 119.7 . . C13 C14 C15 120.68(15) . . C13 C14 H14 119.7 . . C15 C14 H14 119.7 . . C16 C15 C14 119.28(15) . . C16 C15 H15 120.4 . . C14 C15 H15 120.4 . . C15 C16 C11 121.52(15) . . C15 C16 H16 119.2 . . C11 C16 H16 119.2 . . C26 C21 C22 118.91(13) . . C26 C21 As1 117.34(11) . . C22 C21 As1 123.75(11) . . N1 C22 C21 123.41(13) . . N1 C22 C23 117.57(13) . . C21 C22 C23 119.02(13) . . C24 C23 C22 120.45(15) . . C24 C23 H23 119.8 . . C22 C23 H23 119.8 . . C23 C24 C25 120.94(15) . . C23 C24 H24 119.5 . . C25 C24 H24 119.5 . . C26 C25 C24 118.83(15) . . C26 C25 H25 120.6 . . C24 C25 H25 120.6 . . C25 C26 C21 121.85(15) . . C25 C26 H26 119.1 . . C21 C26 H26 119.1 . . C90 O901 H901 109.5 . . O902 C90 O901 122.41(18) . . O902 C90 C91 122.4(2) . . O901 C90 C91 115.14(19) . . C90 C91 H91A 109.5 . . C90 C91 H91B 109.5 . . H91A C91 H91B 109.5 . . C90 C91 H91C 109.5 . . H91A C91 H91C 109.5 . . H91B C91 H91C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 As1 C21 1.9081(14) . As1 C11 1.9112(15) . As1 Cl1 2.3022(4) . N1 C12 1.3775(19) . N1 C22 1.3805(18) . N1 H71 0.82(2) . C11 C12 1.400(2) . C11 C16 1.401(2) . C12 C13 1.403(2) . C13 C14 1.373(2) . C13 H13 0.9500 . C14 C15 1.389(2) . C14 H14 0.9500 . C15 C16 1.370(2) . C15 H15 0.9500 . C16 H16 0.9500 . C21 C26 1.400(2) . C21 C22 1.4005(19) . C22 C23 1.402(2) . C23 C24 1.376(2) . C23 H23 0.9500 . C24 C25 1.389(2) . C24 H24 0.9500 . C25 C26 1.370(2) . C25 H25 0.9500 . C26 H26 0.9500 . O901 C90 1.288(2) . O901 H901 0.8400 . O902 C90 1.215(2) . C90 C91 1.489(3) . C91 H91A 0.9800 . C91 H91B 0.9800 . C91 H91C 0.9800 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H71 Cl1 0.82(2) 2.56(2) 3.3594(13) 164.8(18) 2_556 O901 H901 O902 0.84 1.81 2.652(2) 174.5 2_565 C15 H15 O902 0.95 2.62 3.362(2) 135.8 1_645 C25 H25 Cl1 0.95 2.83 3.7704(17) 168.8 2_466 C91 H91A Cl1 0.98 2.82 3.571(2) 133.7 2_565 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 C21 As1 C11 C12 6.72(13) . . . . Cl1 As1 C11 C12 -92.23(12) . . . . C21 As1 C11 C16 -174.74(12) . . . . Cl1 As1 C11 C16 86.31(11) . . . . C22 N1 C12 C11 -3.6(2) . . . . C22 N1 C12 C13 175.84(14) . . . . C16 C11 C12 N1 177.75(14) . . . . As1 C11 C12 N1 -3.7(2) . . . . C16 C11 C12 C13 -1.7(2) . . . . As1 C11 C12 C13 176.84(11) . . . . N1 C12 C13 C14 -178.09(14) . . . . C11 C12 C13 C14 1.4(2) . . . . C12 C13 C14 C15 -0.3(2) . . . . C13 C14 C15 C16 -0.5(3) . . . . C14 C15 C16 C11 0.2(3) . . . . C12 C11 C16 C15 0.9(2) . . . . As1 C11 C16 C15 -177.70(13) . . . . C11 As1 C21 C26 174.61(11) . . . . Cl1 As1 C21 C26 -87.13(11) . . . . C11 As1 C21 C22 -4.97(13) . . . . Cl1 As1 C21 C22 93.29(12) . . . . C12 N1 C22 C21 5.6(2) . . . . C12 N1 C22 C23 -174.36(14) . . . . C26 C21 C22 N1 -179.50(14) . . . . As1 C21 C22 N1 0.1(2) . . . . C26 C21 C22 C23 0.4(2) . . . . As1 C21 C22 C23 -179.98(11) . . . . N1 C22 C23 C24 179.85(14) . . . . C21 C22 C23 C24 -0.1(2) . . . . C22 C23 C24 C25 -0.4(2) . . . . C23 C24 C25 C26 0.5(2) . . . . C24 C25 C26 C21 -0.1(2) . . . . C22 C21 C26 C25 -0.4(2) . . . . As1 C21 C26 C25 -179.95(12) . . . .