#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/91/2229160.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_2229160
loop_
_publ_author_name
'bin Shawkataly, Omar'
'Khan, Imthyaz Ahmed'
'Sirat, Siti Syaida'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
_publ_section_title
;
 Tris(biphenyl-4-yl)arsane
;
_journal_coeditor_code           NG5092
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o457
_journal_page_last               o458
_journal_paper_doi               10.1107/S160053681100211X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C36 H27 As'
_chemical_formula_moiety         'C36 H27 As'
_chemical_formula_sum            'C36 H27 As'
_chemical_formula_weight         534.50
_chemical_name_systematic
;
Tris(biphenyl-4-yl)arsane
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.762(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3718(19)
_cell_length_b                   5.9561(8)
_cell_length_c                   27.727(3)
_cell_measurement_reflns_used    4340
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.41
_cell_volume                     2605.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23087
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.749
_refine_ls_abs_structure_details 'Flack (1983), 5634 Friedel pairs'
_refine_ls_abs_structure_Flack   0.461(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11576
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                8126
_reflns_number_total             11576
_reflns_threshold_expression     I>2σ(I)'
_cod_data_source_file            ng5092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2229160
_cod_database_fobs_code          2229160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_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
As As1A 0.194411(19) 0.60795(9) 0.860597(14) 0.01986(13) Uani d . 1 . .
C C1A 0.0224(3) 0.2913(8) 0.90946(16) 0.0243(10) Uani d . 1 . .
H H1A -0.0305 0.3282 0.9081 0.029 Uiso calc R 1 . .
C C2A 0.0615(3) 0.4369(8) 0.88744(16) 0.0239(11) Uani d . 1 . .
H H2A 0.0345 0.5701 0.8719 0.029 Uiso calc R 1 . .
C C3A 0.1404(3) 0.3872(9) 0.88811(19) 0.0193(13) Uani d . 1 . .
C C4A 0.1800(3) 0.1885(8) 0.91370(15) 0.0215(10) Uani d . 1 . .
H H4A 0.2335 0.1527 0.9159 0.026 Uiso calc R 1 . .
C C5A 0.1410(3) 0.0459(7) 0.93548(15) 0.0212(10) Uani d . 1 . .
H H5A 0.1687 -0.0850 0.9520 0.025 Uiso calc R 1 . .
C C6A 0.0607(3) 0.0928(8) 0.93336(15) 0.0176(9) Uani d . 1 . .
C C7A 0.0188(3) -0.0670(8) 0.95564(16) 0.0237(10) Uani d . 1 . .
C C8A 0.0649(3) -0.2009(8) 0.99967(16) 0.0273(10) Uani d . 1 . .
H H8A 0.1236 -0.1876 1.0158 0.033 Uiso calc R 1 . .
C C9A 0.0260(3) -0.3526(8) 1.02006(18) 0.0346(12) Uani d . 1 . .
H H9A 0.0585 -0.4393 1.0495 0.042 Uiso calc R 1 . .
C C10A -0.0613(3) -0.3752(9) 0.99666(19) 0.0397(13) Uani d . 1 . .
H H10A -0.0882 -0.4741 1.0106 0.048 Uiso calc R 1 . .
C C11A -0.1079(4) -0.2480(10) 0.9522(2) 0.0341(14) Uani d . 1 . .
H H11A -0.1664 -0.2653 0.9357 0.041 Uiso calc R 1 . .
C C12A -0.0698(3) -0.0975(9) 0.9320(2) 0.0288(13) Uani d . 1 . .
H H12A -0.1028 -0.0137 0.9022 0.035 Uiso calc R 1 . .
C C13A -0.0044(3) 0.9509(8) 0.73934(16) 0.0196(10) Uani d . 1 . .
H H13A -0.0294 1.0908 0.7370 0.024 Uiso calc R 1 . .
C C14A 0.0582(2) 0.8804(8) 0.78741(15) 0.0231(9) Uani d . 1 . .
H H14A 0.0737 0.9741 0.8168 0.028 Uiso calc R 1 . .
C C15A 0.0985(3) 0.6743(8) 0.79307(18) 0.0194(11) Uani d . 1 . .
C C16A 0.0697(3) 0.5329(8) 0.74858(16) 0.0224(10) Uani d . 1 . .
H H16A 0.0938 0.3914 0.7512 0.027 Uiso calc R 1 . .
C C17A 0.0061(3) 0.6006(8) 0.70083(16) 0.0225(9) Uani d . 1 . .
H H17A -0.0130 0.5015 0.6723 0.027 Uiso calc R 1 . .
C C18A -0.0302(3) 0.8138(8) 0.69438(16) 0.0200(9) Uani d . 1 . .
C C19A -0.0926(2) 0.8984(8) 0.64179(15) 0.0220(9) Uani d . 1 . .
C C20A -0.0917(3) 0.8198(10) 0.59537(18) 0.0487(16) Uani d . 1 . .
H H20A -0.0529 0.7098 0.5966 0.058 Uiso calc R 1 . .
C C21A -0.1487(4) 0.9040(11) 0.54635(19) 0.063(2) Uani d . 1 . .
H H21A -0.1472 0.8511 0.5152 0.075 Uiso calc R 1 . .
C C22A -0.2074(3) 1.0657(10) 0.54385(18) 0.0485(16) Uani d . 1 . .
H H22A -0.2457 1.1207 0.5112 0.058 Uiso calc R 1 . .
C C23A -0.2088(3) 1.1427(8) 0.58916(17) 0.0283(11) Uani d . 1 . .
H H23A -0.2485 1.2503 0.5877 0.034 Uiso calc R 1 . .
C C24A -0.1514(3) 1.0629(8) 0.63790(17) 0.0275(11) Uani d . 1 . .
H H24A -0.1523 1.1210 0.6688 0.033 Uiso calc R 1 . .
C C25A 0.3887(3) 0.4234(8) 0.81806(15) 0.0216(10) Uani d . 1 . .
H H25A 0.4378 0.4963 0.8208 0.026 Uiso calc R 1 . .
C C26A 0.3378(3) 0.5241(8) 0.83881(15) 0.0216(10) Uani d . 1 . .
H H26A 0.3535 0.6633 0.8552 0.026 Uiso calc R 1 . .
C C27A 0.2637(3) 0.4242(8) 0.83604(16) 0.0189(11) Uani d . 1 . .
C C28A 0.2452(3) 0.2124(8) 0.81276(16) 0.0212(10) Uani d . 1 . .
H H28A 0.1971 0.1380 0.8111 0.025 Uiso calc R 1 . .
C C29A 0.2958(3) 0.1095(8) 0.79215(17) 0.0216(10) Uani d . 1 . .
H H29A 0.2815 -0.0329 0.7773 0.026 Uiso calc R 1 . .
C C30A 0.3684(3) 0.2149(8) 0.79310(15) 0.0183(9) Uani d . 1 . .
C C31A 0.4232(2) 0.1064(8) 0.77069(14) 0.0181(9) Uani d . 1 . .
C C32A 0.3995(3) -0.0934(8) 0.74170(16) 0.0230(10) Uani d . 1 . .
H H32A 0.3476 -0.1581 0.7358 0.028 Uiso calc R 1 . .
C C33A 0.4514(3) -0.1994(9) 0.72121(18) 0.0281(12) Uani d . 1 . .
H H33A 0.4349 -0.3348 0.7031 0.034 Uiso calc R 1 . .
C C34A 0.5278(3) -0.1000(8) 0.72826(15) 0.0245(10) Uani d . 1 . .
H H34A 0.5625 -0.1673 0.7144 0.029 Uiso calc R 1 . .
C C35A 0.5515(3) 0.0987(8) 0.75584(16) 0.0279(10) Uani d . 1 . .
H H35A 0.6023 0.1661 0.7603 0.033 Uiso calc R 1 . .
C C36A 0.5009(3) 0.2000(8) 0.77705(16) 0.0249(10) Uani d . 1 . .
H H36A 0.5189 0.3332 0.7960 0.030 Uiso calc R 1 . .
As As1B 0.42591(2) -0.11085(9) 0.505294(14) 0.02100(13) Uani d . 1 . .
C C1B 0.5352(3) 0.1100(9) 0.40554(17) 0.0323(11) Uani d . 1 . .
H H1BA 0.5353 0.0548 0.3742 0.039 Uiso calc R 1 . .
C C2B 0.4891(3) -0.0029(8) 0.42850(16) 0.0280(11) Uani d . 1 . .
H H2BA 0.4597 -0.1328 0.4127 0.034 Uiso calc R 1 . .
C C3B 0.4866(3) 0.0761(9) 0.4747(2) 0.0210(12) Uani d . 1 . .
C C4B 0.5299(3) 0.2709(8) 0.49691(18) 0.0355(13) Uani d . 1 . .
H H4BA 0.5277 0.3291 0.5274 0.043 Uiso calc R 1 . .
C C6B 0.5810(3) 0.3018(8) 0.42787(17) 0.0195(10) Uani d . 1 . .
C C7B 0.6335(3) 0.4195(8) 0.40412(15) 0.0202(9) Uani d . 1 . .
C C8B 0.6727(3) 0.6205(9) 0.4241(2) 0.0333(15) Uani d . 1 . .
H H8BA 0.6664 0.6863 0.4526 0.040 Uiso calc R 1 . .
C C9B 0.7224(4) 0.7278(11) 0.4019(2) 0.0391(15) Uani d . 1 . .
H H9BA 0.7491 0.8629 0.4161 0.047 Uiso calc R 1 . .
C C10B 0.7315(3) 0.6348(10) 0.35979(18) 0.0393(13) Uani d . 1 . .
H H10B 0.7643 0.7062 0.3452 0.047 Uiso calc R 1 . .
C C11B 0.6919(3) 0.4344(9) 0.33885(18) 0.0390(13) Uani d . 1 . .
H H11B 0.6979 0.3704 0.3100 0.047 Uiso calc R 1 . .
C C12B 0.6430(3) 0.3281(9) 0.36081(17) 0.0336(12) Uani d . 1 . .
H H12B 0.6162 0.1934 0.3463 0.040 Uiso calc R 1 . .
C C13B 0.3642(2) 0.2341(7) 0.61791(15) 0.0207(10) Uani d . 1 . .
H H13B 0.3783 0.2222 0.6541 0.025 Uiso calc R 1 . .
C C14B 0.4049(2) 0.0969(8) 0.59546(14) 0.0205(9) Uani d . 1 . .
H H14B 0.4450 -0.0065 0.6165 0.025 Uiso calc R 1 . .
C C15B 0.3863(3) 0.1127(8) 0.54223(17) 0.0201(11) Uani d . 1 . .
C C16B 0.3278(3) 0.2738(8) 0.51198(16) 0.0238(10) Uani d . 1 . .
H H16B 0.3165 0.2906 0.4763 0.029 Uiso calc R 1 . .
C C17B 0.2864(3) 0.4092(8) 0.53410(16) 0.0238(10) Uani d . 1 . .
H H17B 0.2472 0.5145 0.5130 0.029 Uiso calc R 1 . .
C C18B 0.3027(3) 0.3896(8) 0.58774(17) 0.0187(10) Uani d . 1 . .
C C19B 0.2561(3) 0.5226(8) 0.61262(16) 0.0191(10) Uani d . 1 . .
C C20B 0.2213(3) 0.7349(8) 0.59293(17) 0.0265(11) Uani d . 1 . .
H H20B 0.2284 0.7958 0.5642 0.032 Uiso calc R 1 . .
C C21B 0.1770(3) 0.8532(8) 0.61548(18) 0.0315(11) Uani d . 1 . .
H H21B 0.1543 0.9929 0.6020 0.038 Uiso calc R 1 . .
C C22B 0.1660(3) 0.7640(9) 0.6586(2) 0.0331(13) Uani d . 1 . .
H H22B 0.1355 0.8438 0.6736 0.040 Uiso calc R 1 . .
C C23B 0.2001(3) 0.5589(8) 0.67895(18) 0.0292(11) Uani d . 1 . .
H H23B 0.1936 0.5005 0.7081 0.035 Uiso calc R 1 . .
C C24B 0.2442(3) 0.4392(7) 0.65571(16) 0.0219(10) Uani d . 1 . .
H H24B 0.2664 0.2993 0.6694 0.026 Uiso calc R 1 . .
C C25B 0.6718(3) -0.3161(8) 0.61583(16) 0.0244(10) Uani d . 1 . .
H H25B 0.7279 -0.2926 0.6215 0.029 Uiso calc R 1 . .
C C26B 0.6075(3) -0.2017(7) 0.57495(16) 0.0219(9) Uani d . 1 . .
H H26B 0.6207 -0.1031 0.5535 0.026 Uiso calc R 1 . .
C C27B 0.5232(3) -0.2357(8) 0.56627(18) 0.0201(11) Uani d . 1 . .
C C28B 0.5052(2) -0.3878(7) 0.59828(14) 0.0194(9) Uani d . 1 . .
H H28B 0.4492 -0.4162 0.5920 0.023 Uiso calc R 1 . .
C C29B 0.5700(3) -0.4972(8) 0.63944(16) 0.0208(10) Uani d . 1 . .
H H29B 0.5569 -0.5937 0.6613 0.025 Uiso calc R 1 . .
C C30B 0.6540(3) -0.4650(8) 0.64851(18) 0.0215(11) Uani d . 1 . .
C C31B 0.7221(3) -0.5891(8) 0.69188(15) 0.0209(9) Uani d . 1 . .
C C32B 0.7091(3) -0.8021(8) 0.70683(16) 0.0267(10) Uani d . 1 . .
H H32B 0.6574 -0.8733 0.6881 0.032 Uiso calc R 1 . .
C C33B 0.7726(3) -0.9123(9) 0.74970(17) 0.0325(12) Uani d . 1 . .
H H33B 0.7627 -1.0553 0.7593 0.039 Uiso calc R 1 . .
C C34B 0.8492(3) -0.8102(10) 0.77748(17) 0.0338(12) Uani d . 1 . .
H H34B 0.8912 -0.8830 0.8061 0.041 Uiso calc R 1 . .
C C35B 0.8638(3) -0.5993(10) 0.76277(17) 0.0348(12) Uani d . 1 . .
H H35B 0.9159 -0.5299 0.7812 0.042 Uiso calc R 1 . .
C C36B 0.8010(3) -0.4914(9) 0.72080(17) 0.0272(11) Uani d . 1 . .
H H36B 0.8117 -0.3486 0.7114 0.033 Uiso calc R 1 . .
C C56B 0.5767(3) 0.3802(9) 0.47409(19) 0.0343(12) Uani d . 1 . .
H H56A 0.6061 0.5099 0.4901 0.041 Uiso calc R 1 . .
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'
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
_geom_angle_publ_flag
C3A As1A C27A . . 103.1(2) ?
C3A As1A C15A . . 98.9(2) ?
C27A As1A C15A . . 100.48(18) ?
C6A C1A C2A . . 121.2(4) ?
C6A C1A H1A . . 119.4 ?
C2A C1A H1A . . 119.4 ?
C1A C2A C3A . . 121.3(4) ?
C1A C2A H2A . . 119.3 ?
C3A C2A H2A . . 119.3 ?
C2A C3A C4A . . 117.2(5) ?
C2A C3A As1A . . 118.9(4) ?
C4A C3A As1A . . 123.6(4) ?
C5A C4A C3A . . 121.1(4) ?
C5A C4A H4A . . 119.5 ?
C3A C4A H4A . . 119.5 ?
C4A C5A C6A . . 121.6(4) ?
C4A C5A H5A . . 119.2 ?
C6A C5A H5A . . 119.2 ?
C1A C6A C5A . . 117.5(4) ?
C1A C6A C7A . . 121.8(4) ?
C5A C6A C7A . . 120.7(4) ?
C8A C7A C12A . . 116.6(4) ?
C8A C7A C6A . . 121.9(4) ?
C12A C7A C6A . . 121.4(4) ?
C9A C8A C7A . . 122.0(4) ?
C9A C8A H8A . . 119.0 ?
C7A C8A H8A . . 119.0 ?
C8A C9A C10A . . 120.0(4) ?
C8A C9A H9A . . 120.0 ?
C10A C9A H9A . . 120.0 ?
C11A C10A C9A . . 118.8(5) ?
C11A C10A H10A . . 120.6 ?
C9A C10A H10A . . 120.6 ?
C12A C11A C10A . . 121.5(5) ?
C12A C11A H11A . . 119.3 ?
C10A C11A H11A . . 119.3 ?
C11A C12A C7A . . 121.1(5) ?
C11A C12A H12A . . 119.4 ?
C7A C12A H12A . . 119.4 ?
C14A C13A C18A . . 120.7(4) ?
C14A C13A H13A . . 119.6 ?
C18A C13A H13A . . 119.6 ?
C13A C14A C15A . . 122.1(4) ?
C13A C14A H14A . . 119.0 ?
C15A C14A H14A . . 119.0 ?
C14A C15A C16A . . 117.0(4) ?
C14A C15A As1A . . 118.3(3) ?
C16A C15A As1A . . 124.6(4) ?
C17A C16A C15A . . 121.0(4) ?
C17A C16A H16A . . 119.5 ?
C15A C16A H16A . . 119.5 ?
C16A C17A C18A . . 121.7(4) ?
C16A C17A H17A . . 119.2 ?
C18A C17A H17A . . 119.2 ?
C17A C18A C13A . . 117.3(4) ?
C17A C18A C19A . . 122.4(4) ?
C13A C18A C19A . . 120.3(4) ?
C20A C19A C24A . . 117.7(4) ?
C20A C19A C18A . . 120.7(4) ?
C24A C19A C18A . . 121.6(4) ?
C19A C20A C21A . . 120.4(5) ?
C19A C20A H20A . . 119.8 ?
C21A C20A H20A . . 119.8 ?
C22A C21A C20A . . 120.4(5) ?
C22A C21A H21A . . 119.8 ?
C20A C21A H21A . . 119.8 ?
C23A C22A C21A . . 119.4(5) ?
C23A C22A H22A . . 120.3 ?
C21A C22A H22A . . 120.3 ?
C22A C23A C24A . . 120.5(5) ?
C22A C23A H23A . . 119.8 ?
C24A C23A H23A . . 119.8 ?
C23A C24A C19A . . 121.6(4) ?
C23A C24A H24A . . 119.2 ?
C19A C24A H24A . . 119.2 ?
C26A C25A C30A . . 121.4(4) ?
C26A C25A H25A . . 119.3 ?
C30A C25A H25A . . 119.3 ?
C25A C26A C27A . . 122.1(4) ?
C25A C26A H26A . . 118.9 ?
C27A C26A H26A . . 118.9 ?
C26A C27A C28A . . 116.2(4) ?
C26A C27A As1A . . 115.7(4) ?
C28A C27A As1A . . 127.9(3) ?
C29A C28A C27A . . 122.1(4) ?
C29A C28A H28A . . 118.9 ?
C27A C28A H28A . . 118.9 ?
C28A C29A C30A . . 121.3(4) ?
C28A C29A H29A . . 119.3 ?
C30A C29A H29A . . 119.3 ?
C25A C30A C29A . . 116.6(4) ?
C25A C30A C31A . . 121.5(4) ?
C29A C30A C31A . . 121.8(4) ?
C32A C31A C36A . . 116.5(4) ?
C32A C31A C30A . . 121.7(4) ?
C36A C31A C30A . . 121.8(4) ?
C31A C32A C33A . . 122.2(4) ?
C31A C32A H32A . . 118.9 ?
C33A C32A H32A . . 118.9 ?
C34A C33A C32A . . 119.3(5) ?
C34A C33A H33A . . 120.3 ?
C32A C33A H33A . . 120.3 ?
C35A C34A C33A . . 119.4(4) ?
C35A C34A H34A . . 120.3 ?
C33A C34A H34A . . 120.3 ?
C34A C35A C36A . . 121.1(4) ?
C34A C35A H35A . . 119.5 ?
C36A C35A H35A . . 119.5 ?
C35A C36A C31A . . 121.5(4) ?
C35A C36A H36A . . 119.2 ?
C31A C36A H36A . . 119.2 ?
C3B As1B C27B . . 99.4(2) ?
C3B As1B C15B . . 102.1(2) ?
C27B As1B C15B . . 99.78(19) ?
C6B C1B C2B . . 122.0(4) ?
C6B C1B H1BA . . 119.0 ?
C2B C1B H1BA . . 119.0 ?
C3B C2B C1B . . 120.6(5) ?
C3B C2B H2BA . . 119.7 ?
C1B C2B H2BA . . 119.7 ?
C4B C3B C2B . . 118.4(5) ?
C4B C3B As1B . . 125.3(4) ?
C2B C3B As1B . . 116.1(4) ?
C3B C4B C56B . . 120.4(4) ?
C3B C4B H4BA . . 119.8 ?
C56B C4B H4BA . . 119.8 ?
C1B C6B C56B . . 116.5(4) ?
C1B C6B C7B . . 122.0(4) ?
C56B C6B C7B . . 121.5(4) ?
C8B C7B C12B . . 118.0(4) ?
C8B C7B C6B . . 121.3(4) ?
C12B C7B C6B . . 120.6(4) ?
C7B C8B C9B . . 120.9(5) ?
C7B C8B H8BA . . 119.6 ?
C9B C8B H8BA . . 119.6 ?
C10B C9B C8B . . 120.2(6) ?
C10B C9B H9BA . . 119.9 ?
C8B C9B H9BA . . 119.9 ?
C9B C10B C11B . . 119.8(5) ?
C9B C10B H10B . . 120.1 ?
C11B C10B H10B . . 120.1 ?
C10B C11B C12B . . 120.0(5) ?
C10B C11B H11B . . 120.0 ?
C12B C11B H11B . . 120.0 ?
C11B C12B C7B . . 121.1(5) ?
C11B C12B H12B . . 119.5 ?
C7B C12B H12B . . 119.5 ?
C14B C13B C18B . . 121.8(4) ?
C14B C13B H13B . . 119.1 ?
C18B C13B H13B . . 119.1 ?
C15B C14B C13B . . 120.4(4) ?
C15B C14B H14B . . 119.8 ?
C13B C14B H14B . . 119.8 ?
C14B C15B C16B . . 118.5(4) ?
C14B C15B As1B . . 122.3(4) ?
C16B C15B As1B . . 118.5(3) ?
C17B C16B C15B . . 121.2(4) ?
C17B C16B H16B . . 119.4 ?
C15B C16B H16B . . 119.4 ?
C16B C17B C18B . . 120.8(4) ?
C16B C17B H17B . . 119.6 ?
C18B C17B H17B . . 119.6 ?
C13B C18B C17B . . 117.2(4) ?
C13B C18B C19B . . 120.1(4) ?
C17B C18B C19B . . 122.7(4) ?
C24B C19B C20B . . 117.4(4) ?
C24B C19B C18B . . 120.9(4) ?
C20B C19B C18B . . 121.7(4) ?
C21B C20B C19B . . 121.0(4) ?
C21B C20B H20B . . 119.5 ?
C19B C20B H20B . . 119.5 ?
C20B C21B C22B . . 120.0(5) ?
C20B C21B H21B . . 120.0 ?
C22B C21B H21B . . 120.0 ?
C23B C22B C21B . . 120.2(5) ?
C23B C22B H22B . . 119.9 ?
C21B C22B H22B . . 119.9 ?
C22B C23B C24B . . 119.5(4) ?
C22B C23B H23B . . 120.2 ?
C24B C23B H23B . . 120.2 ?
C19B C24B C23B . . 121.8(4) ?
C19B C24B H24B . . 119.1 ?
C23B C24B H24B . . 119.1 ?
C26B C25B C30B . . 121.4(4) ?
C26B C25B H25B . . 119.3 ?
C30B C25B H25B . . 119.3 ?
C25B C26B C27B . . 119.7(4) ?
C25B C26B H26B . . 120.1 ?
C27B C26B H26B . . 120.1 ?
C28B C27B C26B . . 118.9(4) ?
C28B C27B As1B . . 116.9(3) ?
C26B C27B As1B . . 123.7(3) ?
C29B C28B C27B . . 120.7(4) ?
C29B C28B H28B . . 119.6 ?
C27B C28B H28B . . 119.6 ?
C28B C29B C30B . . 120.9(4) ?
C28B C29B H29B . . 119.5 ?
C30B C29B H29B . . 119.5 ?
C29B C30B C25B . . 118.3(4) ?
C29B C30B C31B . . 120.0(4) ?
C25B C30B C31B . . 121.7(4) ?
C32B C31B C36B . . 117.1(4) ?
C32B C31B C30B . . 121.7(4) ?
C36B C31B C30B . . 121.1(4) ?
C31B C32B C33B . . 121.0(4) ?
C31B C32B H32B . . 119.5 ?
C33B C32B H32B . . 119.5 ?
C34B C33B C32B . . 120.2(5) ?
C34B C33B H33B . . 119.9 ?
C32B C33B H33B . . 119.9 ?
C33B C34B C35B . . 119.6(5) ?
C33B C34B H34B . . 120.2 ?
C35B C34B H34B . . 120.2 ?
C36B C35B C34B . . 119.9(5) ?
C36B C35B H35B . . 120.0 ?
C34B C35B H35B . . 120.0 ?
C35B C36B C31B . . 122.1(5) ?
C35B C36B H36B . . 118.9 ?
C31B C36B H36B . . 118.9 ?
C4B C56B C6B . . 122.0(5) ?
C4B C56B H56A . . 119.0 ?
C6B C56B H56A . . 119.0 ?
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
As1A C3A . 1.947(5) ?
As1A C27A . 1.949(5) ?
As1A C15A . 1.955(5) ?
C1A C6A . 1.382(6) ?
C1A C2A . 1.391(6) ?
C1A H1A . 0.9300 ?
C2A C3A . 1.394(6) ?
C2A H2A . 0.9300 ?
C3A C4A . 1.403(6) ?
C4A C5A . 1.373(6) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.400(6) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.482(6) ?
C7A C8A . 1.396(6) ?
C7A C12A . 1.409(6) ?
C8A C9A . 1.383(6) ?
C8A H8A . 0.9300 ?
C9A C10A . 1.384(6) ?
C9A H9A . 0.9300 ?
C10A C11A . 1.383(7) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.365(7) ?
C11A H11A . 0.9300 ?
C12A H12A . 0.9300 ?
C13A C14A . 1.386(6) ?
C13A C18A . 1.398(6) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.390(6) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.401(6) ?
C16A C17A . 1.383(5) ?
C16A H16A . 0.9300 ?
C17A C18A . 1.395(6) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.494(5) ?
C19A C20A . 1.376(6) ?
C19A C24A . 1.387(6) ?
C20A C21A . 1.397(7) ?
C20A H20A . 0.9300 ?
C21A C22A . 1.384(7) ?
C21A H21A . 0.9300 ?
C22A C23A . 1.347(6) ?
C22A H22A . 0.9300 ?
C23A C24A . 1.385(6) ?
C23A H23A . 0.9300 ?
C24A H24A . 0.9300 ?
C25A C26A . 1.378(6) ?
C25A C30A . 1.393(6) ?
C25A H25A . 0.9300 ?
C26A C27A . 1.391(6) ?
C26A H26A . 0.9300 ?
C27A C28A . 1.392(6) ?
C28A C29A . 1.378(6) ?
C28A H28A . 0.9300 ?
C29A C30A . 1.399(6) ?
C29A H29A . 0.9300 ?
C30A C31A . 1.484(6) ?
C31A C32A . 1.398(6) ?
C31A C36A . 1.402(6) ?
C32A C33A . 1.401(6) ?
C32A H32A . 0.9300 ?
C33A C34A . 1.390(6) ?
C33A H33A . 0.9300 ?
C34A C35A . 1.375(6) ?
C34A H34A . 0.9300 ?
C35A C36A . 1.383(6) ?
C35A H35A . 0.9300 ?
C36A H36A . 0.9300 ?
As1B C3B . 1.954(5) ?
As1B C27B . 1.968(5) ?
As1B C15B . 1.971(5) ?
C1B C6B . 1.381(6) ?
C1B C2B . 1.387(6) ?
C1B H1BA . 0.9300 ?
C2B C3B . 1.383(6) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.380(7) ?
C4B C56B . 1.383(6) ?
C4B H4BA . 0.9300 ?
C6B C56B . 1.395(6) ?
C6B C7B . 1.503(6) ?
C7B C8B . 1.374(7) ?
C7B C12B . 1.390(6) ?
C8B C9B . 1.405(7) ?
C8B H8BA . 0.9300 ?
C9B C10B . 1.360(7) ?
C9B H9BA . 0.9300 ?
C10B C11B . 1.379(7) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.387(6) ?
C11B H11B . 0.9300 ?
C12B H12B . 0.9300 ?
C13B C14B . 1.387(5) ?
C13B C18B . 1.396(6) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.376(6) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.393(6) ?
C16B C17B . 1.384(6) ?
C16B H16B . 0.9300 ?
C17B C18B . 1.397(5) ?
C17B H17B . 0.9300 ?
C18B C19B . 1.493(6) ?
C19B C24B . 1.387(5) ?
C19B C20B . 1.409(6) ?
C20B C21B . 1.372(6) ?
C20B H20B . 0.9300 ?
C21B C22B . 1.391(7) ?
C21B H21B . 0.9300 ?
C22B C23B . 1.372(7) ?
C22B H22B . 0.9300 ?
C23B C24B . 1.387(6) ?
C23B H23B . 0.9300 ?
C24B H24B . 0.9300 ?
C25B C26B . 1.391(6) ?
C25B C30B . 1.392(6) ?
C25B H25B . 0.9300 ?
C26B C27B . 1.397(6) ?
C26B H26B . 0.9300 ?
C27B C28B . 1.392(6) ?
C28B C29B . 1.384(6) ?
C28B H28B . 0.9300 ?
C29B C30B . 1.387(6) ?
C29B H29B . 0.9300 ?
C30B C31B . 1.483(6) ?
C31B C32B . 1.382(6) ?
C31B C36B . 1.394(6) ?
C32B C33B . 1.401(6) ?
C32B H32B . 0.9300 ?
C33B C34B . 1.370(7) ?
C33B H33B . 0.9300 ?
C34B C35B . 1.376(7) ?
C34B H34B . 0.9300 ?
C35B C36B . 1.376(6) ?
C35B H35B . 0.9300 ?
C36B H36B . 0.9300 ?
C56B H56A . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4B H4BA Cg1 1_565 0.93 2.77 3.583(6) 147 yes
C9A H9A Cg2 2_555 0.93 2.99 3.872(6) 160 yes
C11A H11A Cg3 2_455 0.93 2.88 3.723(7) 153 yes
C13B H13B Cg4 1_555 0.93 2.79 3.596(5) 147 yes
C14A H14A Cg5 1_565 0.93 2.93 3.834(5) 172 yes
C24A H24A Cg6 1_475 0.93 2.70 3.582(6) 160 yes
C28B H28B Cg7 1_545 0.93 2.56 3.313(6) 139 yes
C36A H36A Cg3 2_565 0.93 2.96 3.651(6) 133 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 0.7(7) ?
C1A C2A C3A C4A . . . . -2.3(7) ?
C1A C2A C3A As1A . . . . -176.1(3) ?
C27A As1A C3A C2A . . . . -151.9(3) ?
C15A As1A C3A C2A . . . . -48.9(4) ?
C27A As1A C3A C4A . . . . 34.7(4) ?
C15A As1A C3A C4A . . . . 137.8(4) ?
C2A C3A C4A C5A . . . . 2.2(6) ?
As1A C3A C4A C5A . . . . 175.6(3) ?
C3A C4A C5A C6A . . . . -0.3(6) ?
C2A C1A C6A C5A . . . . 1.2(6) ?
C2A C1A C6A C7A . . . . -178.2(4) ?
C4A C5A C6A C1A . . . . -1.4(6) ?
C4A C5A C6A C7A . . . . 178.1(4) ?
C1A C6A C7A C8A . . . . -148.3(4) ?
C5A C6A C7A C8A . . . . 32.2(6) ?
C1A C6A C7A C12A . . . . 34.2(7) ?
C5A C6A C7A C12A . . . . -145.3(5) ?
C12A C7A C8A C9A . . . . -1.4(7) ?
C6A C7A C8A C9A . . . . -179.0(4) ?
C7A C8A C9A C10A . . . . 0.0(7) ?
C8A C9A C10A C11A . . . . 1.6(8) ?
C9A C10A C11A C12A . . . . -1.8(8) ?
C10A C11A C12A C7A . . . . 0.4(9) ?
C8A C7A C12A C11A . . . . 1.2(8) ?
C6A C7A C12A C11A . . . . 178.8(5) ?
C18A C13A C14A C15A . . . . 0.8(7) ?
C13A C14A C15A C16A . . . . -3.7(6) ?
C13A C14A C15A As1A . . . . 173.2(3) ?
C3A As1A C15A C14A . . . . 107.7(4) ?
C27A As1A C15A C14A . . . . -147.1(4) ?
C3A As1A C15A C16A . . . . -75.6(4) ?
C27A As1A C15A C16A . . . . 29.6(4) ?
C14A C15A C16A C17A . . . . 2.3(6) ?
As1A C15A C16A C17A . . . . -174.4(3) ?
C15A C16A C17A C18A . . . . 2.0(6) ?
C16A C17A C18A C13A . . . . -4.9(6) ?
C16A C17A C18A C19A . . . . 173.6(4) ?
C14A C13A C18A C17A . . . . 3.5(6) ?
C14A C13A C18A C19A . . . . -175.1(4) ?
C17A C18A C19A C20A . . . . -27.3(7) ?
C13A C18A C19A C20A . . . . 151.2(5) ?
C17A C18A C19A C24A . . . . 154.8(4) ?
C13A C18A C19A C24A . . . . -26.8(6) ?
C24A C19A C20A C21A . . . . -0.2(8) ?
C18A C19A C20A C21A . . . . -178.3(5) ?
C19A C20A C21A C22A . . . . -0.8(10) ?
C20A C21A C22A C23A . . . . 0.5(10) ?
C21A C22A C23A C24A . . . . 0.7(9) ?
C22A C23A C24A C19A . . . . -1.7(8) ?
C20A C19A C24A C23A . . . . 1.4(7) ?
C18A C19A C24A C23A . . . . 179.5(4) ?
C30A C25A C26A C27A . . . . 0.0(6) ?
C25A C26A C27A C28A . . . . 2.2(6) ?
C25A C26A C27A As1A . . . . -173.5(3) ?
C3A As1A C27A C26A . . . . -149.4(3) ?
C15A As1A C27A C26A . . . . 108.8(3) ?
C3A As1A C27A C28A . . . . 35.5(4) ?
C15A As1A C27A C28A . . . . -66.3(4) ?
C26A C27A C28A C29A . . . . -1.8(6) ?
As1A C27A C28A C29A . . . . 173.2(3) ?
C27A C28A C29A C30A . . . . -0.8(6) ?
C26A C25A C30A C29A . . . . -2.5(6) ?
C26A C25A C30A C31A . . . . 180.0(4) ?
C28A C29A C30A C25A . . . . 2.9(6) ?
C28A C29A C30A C31A . . . . -179.6(4) ?
C25A C30A C31A C32A . . . . -174.5(4) ?
C29A C30A C31A C32A . . . . 8.1(6) ?
C25A C30A C31A C36A . . . . 4.9(6) ?
C29A C30A C31A C36A . . . . -172.5(4) ?
C36A C31A C32A C33A . . . . 1.8(6) ?
C30A C31A C32A C33A . . . . -178.8(4) ?
C31A C32A C33A C34A . . . . -2.1(7) ?
C32A C33A C34A C35A . . . . 0.9(7) ?
C33A C34A C35A C36A . . . . 0.6(6) ?
C34A C35A C36A C31A . . . . -0.9(7) ?
C32A C31A C36A C35A . . . . -0.3(6) ?
C30A C31A C36A C35A . . . . -179.6(4) ?
C6B C1B C2B C3B . . . . 0.9(8) ?
C1B C2B C3B C4B . . . . 0.9(8) ?
C1B C2B C3B As1B . . . . -175.8(4) ?
C27B As1B C3B C4B . . . . -70.3(5) ?
C15B As1B C3B C4B . . . . 31.9(5) ?
C27B As1B C3B C2B . . . . 106.1(4) ?
C15B As1B C3B C2B . . . . -151.6(4) ?
C2B C3B C4B C56B . . . . -1.8(8) ?
As1B C3B C4B C56B . . . . 174.6(4) ?
C2B C1B C6B C56B . . . . -1.7(7) ?
C2B C1B C6B C7B . . . . 177.7(4) ?
C1B C6B C7B C8B . . . . 174.3(5) ?
C56B C6B C7B C8B . . . . -6.3(7) ?
C1B C6B C7B C12B . . . . -5.1(7) ?
C56B C6B C7B C12B . . . . 174.3(5) ?
C12B C7B C8B C9B . . . . -1.2(8) ?
C6B C7B C8B C9B . . . . 179.3(5) ?
C7B C8B C9B C10B . . . . 0.7(9) ?
C8B C9B C10B C11B . . . . -0.1(8) ?
C9B C10B C11B C12B . . . . -0.1(8) ?
C10B C11B C12B C7B . . . . -0.4(8) ?
C8B C7B C12B C11B . . . . 1.1(7) ?
C6B C7B C12B C11B . . . . -179.5(4) ?
C18B C13B C14B C15B . . . . 0.9(7) ?
C13B C14B C15B C16B . . . . 1.9(6) ?
C13B C14B C15B As1B . . . . -168.8(3) ?
C3B As1B C15B C14B . . . . -124.3(4) ?
C27B As1B C15B C14B . . . . -22.4(4) ?
C3B As1B C15B C16B . . . . 64.9(4) ?
C27B As1B C15B C16B . . . . 166.8(4) ?
C14B C15B C16B C17B . . . . -2.7(7) ?
As1B C15B C16B C17B . . . . 168.4(3) ?
C15B C16B C17B C18B . . . . 0.6(7) ?
C14B C13B C18B C17B . . . . -2.9(6) ?
C14B C13B C18B C19B . . . . 175.7(4) ?
C16B C17B C18B C13B . . . . 2.1(6) ?
C16B C17B C18B C19B . . . . -176.4(4) ?
C13B C18B C19B C24B . . . . -27.3(6) ?
C17B C18B C19B C24B . . . . 151.1(4) ?
C13B C18B C19B C20B . . . . 153.7(4) ?
C17B C18B C19B C20B . . . . -27.8(6) ?
C24B C19B C20B C21B . . . . -0.4(6) ?
C18B C19B C20B C21B . . . . 178.6(4) ?
C19B C20B C21B C22B . . . . 0.2(7) ?
C20B C21B C22B C23B . . . . 0.6(7) ?
C21B C22B C23B C24B . . . . -1.1(7) ?
C20B C19B C24B C23B . . . . -0.2(6) ?
C18B C19B C24B C23B . . . . -179.1(4) ?
C22B C23B C24B C19B . . . . 0.9(7) ?
C30B C25B C26B C27B . . . . 0.1(6) ?
C25B C26B C27B C28B . . . . -1.3(6) ?
C25B C26B C27B As1B . . . . -173.0(3) ?
C3B As1B C27B C28B . . . . -178.3(4) ?
C15B As1B C27B C28B . . . . 77.6(4) ?
C3B As1B C27B C26B . . . . -6.4(4) ?
C15B As1B C27B C26B . . . . -110.5(4) ?
C26B C27B C28B C29B . . . . 2.5(6) ?
As1B C27B C28B C29B . . . . 174.8(3) ?
C27B C28B C29B C30B . . . . -2.6(7) ?
C28B C29B C30B C25B . . . . 1.3(7) ?
C28B C29B C30B C31B . . . . -178.2(4) ?
C26B C25B C30B C29B . . . . -0.1(7) ?
C26B C25B C30B C31B . . . . 179.5(4) ?
C29B C30B C31B C32B . . . . 31.7(6) ?
C25B C30B C31B C32B . . . . -147.8(4) ?
C29B C30B C31B C36B . . . . -145.6(4) ?
C25B C30B C31B C36B . . . . 34.9(6) ?
C36B C31B C32B C33B . . . . 0.8(6) ?
C30B C31B C32B C33B . . . . -176.6(4) ?
C31B C32B C33B C34B . . . . -0.3(6) ?
C32B C33B C34B C35B . . . . -0.5(6) ?
C33B C34B C35B C36B . . . . 0.8(7) ?
C34B C35B C36B C31B . . . . -0.3(7) ?
C32B C31B C36B C35B . . . . -0.5(6) ?
C30B C31B C36B C35B . . . . 176.9(4) ?
C3B C4B C56B C6B . . . . 1.0(8) ?
C1B C6B C56B C4B . . . . 0.7(8) ?
C7B C6B C56B C4B . . . . -178.7(5) ?
