#------------------------------------------------------------------------------
#$Date: 2022-08-01 23:50:50 +0200 (Mon 01 de Aug de 2022) $
#$Revision: 277024 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/04/7130446.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_7130446
loop_
_publ_author_name
'Sieg, Grégoire'
'Fischer, Malte M.F.'
'Dankert, Fabian'
'Siewert, Jan-Erik'
'Hering-Junghans, Christian'
'Werncke, Gunnar'
_publ_section_title
;
 A Diarsene Radical Anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03237F
_journal_year                    2022
_chemical_formula_moiety         'C48 H50 As2'
_chemical_formula_sum            'C48 H50 As2'
_chemical_formula_weight         776.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-25
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.97(5)
_cell_angle_beta                 102.80(5)
_cell_angle_gamma                94.98(5)
_cell_formula_units_Z            2
_cell_length_a                   10.701(6)
_cell_length_b                   11.234(7)
_cell_length_c                   22.349(14)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      1.79
_cell_volume                     2575(3)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
 207 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18831
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.844
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0968P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4741
_reflns_number_total             9186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03237f2.cif
_cod_data_source_block           mester2as2asym
_cod_database_code               7130446
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.725
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C33(H33), C5(H5), C27(H27), C11(H11), C20(H20), C18(H18), C9(H9),
 C29(H29), C3(H3), C28(H28), C4(H4), C44(H44), C42(H42)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C23(H23A,H23B,
 H23C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C14(H14A,H14B,H14C),
 C47(H47A,H47B,H47C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.46679(7) 0.46729(6) 0.23889(4) 0.0348(2) Uani 1 1 d . . . . .
As2 As 0.37078(7) 0.38482(6) 0.13961(3) 0.0327(2) Uani 1 1 d . . . . .
C35 C 0.3579(7) 0.0503(5) 0.1525(3) 0.0311(16) Uani 1 1 d . . . . .
H35 H 0.284488 0.008394 0.158984 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4888(7) 0.0972(5) 0.0859(3) 0.0297(15) Uani 1 1 d . . . . .
H33 H 0.504540 0.087465 0.046341 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1054(6) 0.4301(5) 0.1443(3) 0.0295(14) Uani 1 1 d . . . . .
C34 C 0.3770(6) 0.0353(5) 0.0952(3) 0.0285(14) Uani 1 1 d . . . . .
C7 C 0.0880(6) 0.3050(6) 0.1594(3) 0.0303(15) Uani 1 1 d . . . . .
C32 C 0.5757(7) 0.1720(5) 0.1339(3) 0.0297(14) Uani 1 1 d . . . . .
C1 C 0.2250(6) 0.4829(5) 0.1347(3) 0.0275(14) Uani 1 1 d . . . . .
C30 C 0.6456(6) 0.2718(5) 0.2446(3) 0.0281(14) Uani 1 1 d . . . . .
C16 C 0.3532(6) 0.6543(5) 0.1051(3) 0.0311(15) Uani 1 1 d . . . . .
C26 C 0.7226(7) 0.4686(5) 0.3082(3) 0.0321(15) Uani 1 1 d . . . . .
C40 C 0.7130(7) 0.6007(6) 0.3259(3) 0.0327(15) Uani 1 1 d . . . . .
C5 C 0.0016(7) 0.4962(6) 0.1378(4) 0.0370(16) Uani 1 1 d . . . . .
H5 H -0.075812 0.462871 0.144488 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5759(7) 0.7588(6) 0.0769(4) 0.0368(16) Uani 1 1 d . . . . .
C22 C 0.2838(8) 0.5331(6) -0.0031(3) 0.0396(17) Uani 1 1 d . . . . .
H22A H 0.202068 0.564265 -0.011851 0.059 Uiso 1 1 calc R U . . .
H22B H 0.273484 0.457190 0.011384 0.059 Uiso 1 1 calc R U . . .
H22C H 0.315035 0.521315 -0.040362 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4417(7) 0.1253(6) 0.2039(4) 0.0354(16) Uani 1 1 d . . . . .
C12 C 0.0520(7) 0.2079(6) 0.1117(4) 0.0408(18) Uani 1 1 d . . . . .
C24 C 0.4163(8) 0.7815(6) 0.2118(4) 0.0435(19) Uani 1 1 d . . . . .
H24A H 0.435914 0.720042 0.237106 0.065 Uiso 1 1 calc R U . . .
H24B H 0.327587 0.794641 0.207884 0.065 Uiso 1 1 calc R U . . .
H24C H 0.471020 0.855435 0.230839 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6923(7) 0.2417(6) 0.1214(4) 0.0381(17) Uani 1 1 d . . . . .
H37A H 0.769462 0.212815 0.142148 0.057 Uiso 1 1 calc R U . . .
H37B H 0.694701 0.326292 0.136574 0.057 Uiso 1 1 calc R U . . .
H37C H 0.686507 0.230163 0.077424 0.057 Uiso 1 1 calc R U . . .
C27 C 0.8340(7) 0.4225(6) 0.3362(4) 0.0404(17) Uani 1 1 d . . . . .
H27 H 0.898360 0.473237 0.365897 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5512(6) 0.1874(5) 0.1926(3) 0.0288(14) Uani 1 1 d . . . . .
C8 C 0.0985(7) 0.2895(6) 0.2210(3) 0.0350(16) Uani 1 1 d . . . . .
C11 C 0.0230(7) 0.0911(6) 0.1271(4) 0.0430(19) Uani 1 1 d . . . . .
H11 H -0.003351 0.024629 0.095470 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4386(7) 0.7415(6) 0.1488(3) 0.0364(16) Uani 1 1 d . . . . .
C2 C 0.2333(7) 0.5973(5) 0.1184(3) 0.0298(15) Uani 1 1 d . . . . .
C41 C 0.7494(8) 0.6824(6) 0.2884(3) 0.0386(17) Uani 1 1 d . . . . .
C20 C 0.5502(7) 0.7921(6) 0.1336(4) 0.0395(17) Uani 1 1 d . . . . .
H20 H 0.608008 0.849686 0.162999 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4892(7) 0.6731(6) 0.0328(4) 0.0381(17) Uani 1 1 d . . . . .
H18 H 0.506556 0.650608 -0.005863 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0335(8) 0.0754(6) 0.1878(4) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.3773(7) 0.6202(6) 0.0452(3) 0.0335(15) Uani 1 1 d . . . . .
C25 C 0.6261(7) 0.3928(6) 0.2623(3) 0.0313(15) Uani 1 1 d . . . . .
C9 C 0.0716(7) 0.1732(6) 0.2337(4) 0.0390(17) Uani 1 1 d . . . . .
H9 H 0.080015 0.162099 0.274765 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6982(8) 0.8140(8) 0.0610(5) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.705026 0.900708 0.070059 0.085 Uiso 1 1 calc R U . . .
H23B H 0.693826 0.789298 0.017655 0.085 Uiso 1 1 calc R U . . .
H23C H 0.772497 0.786543 0.085450 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7557(7) 0.2288(6) 0.2734(3) 0.0370(16) Uani 1 1 d . . . . .
H29 H 0.767490 0.148832 0.261131 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0393(8) 0.2206(7) 0.0460(4) 0.051(2) Uani 1 1 d . . . . .
H15A H -0.035679 0.259672 0.032006 0.077 Uiso 1 1 calc R U . . .
H15B H 0.030543 0.141972 0.021321 0.077 Uiso 1 1 calc R U . . .
H15C H 0.114710 0.268554 0.041851 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1253(8) 0.6616(6) 0.1118(4) 0.0388(17) Uani 1 1 d . . . . .
H3 H 0.131209 0.738426 0.100844 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7092(8) 0.8497(6) 0.3622(4) 0.0456(19) Uani 1 1 d . . . . .
C45 C 0.6696(8) 0.6399(7) 0.3780(3) 0.0420(18) Uani 1 1 d . . . . .
C28 C 0.8499(8) 0.3012(6) 0.3201(4) 0.0418(17) Uani 1 1 d . . . . .
H28 H 0.922137 0.269514 0.340323 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1369(8) 0.3979(7) 0.2731(3) 0.0450(19) Uani 1 1 d . . . . .
H13A H 0.077404 0.456446 0.265473 0.068 Uiso 1 1 calc R U . . .
H13B H 0.222466 0.433907 0.274635 0.068 Uiso 1 1 calc R U . . .
H13C H 0.134972 0.371906 0.312070 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0099(7) 0.6111(6) 0.1217(4) 0.0380(17) Uani 1 1 d . . . . .
H4 H -0.061299 0.653866 0.117435 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2855(8) -0.0506(7) 0.0433(4) 0.048(2) Uani 1 1 d . . . . .
H38A H 0.283265 -0.130947 0.053380 0.072 Uiso 1 1 calc R U . . .
H38B H 0.314315 -0.049846 0.005562 0.072 Uiso 1 1 calc R U . . .
H38C H 0.200633 -0.025857 0.037667 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4146(8) 0.1389(8) 0.2664(4) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.396684 0.220083 0.277924 0.071 Uiso 1 1 calc R U . . .
H39B H 0.488370 0.122672 0.296059 0.071 Uiso 1 1 calc R U . . .
H39C H 0.341249 0.082820 0.265865 0.071 Uiso 1 1 calc R U . . .
C44 C 0.6693(9) 0.7651(7) 0.3959(4) 0.051(2) Uani 1 1 d . . . . .
H44 H 0.641550 0.791830 0.431524 0.062 Uiso 1 1 calc R U . . .
C42 C 0.7455(8) 0.8046(7) 0.3082(4) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.768460 0.859570 0.283842 0.062 Uiso 1 1 calc R U . . .
C46 C 0.7954(10) 0.6432(7) 0.2318(5) 0.060(3) Uani 1 1 d . . . . .
H46A H 0.723001 0.608673 0.198318 0.090 Uiso 1 1 calc R U . . .
H46B H 0.853525 0.583681 0.239867 0.090 Uiso 1 1 calc R U . . .
H46C H 0.839505 0.711742 0.220628 0.090 Uiso 1 1 calc R U . . .
C48 C 0.6256(13) 0.5515(9) 0.4154(5) 0.078(3) Uani 1 1 d . . . . .
H48A H 0.566808 0.486810 0.388219 0.116 Uiso 1 1 calc R U . . .
H48B H 0.582753 0.591708 0.444477 0.116 Uiso 1 1 calc R U . . .
H48C H 0.698850 0.519075 0.437679 0.116 Uiso 1 1 calc R U . . .
C14 C 0.0077(10) -0.0529(7) 0.2036(5) 0.069(3) Uani 1 1 d . . . . .
H14A H -0.083749 -0.076288 0.195179 0.103 Uiso 1 1 calc R U . . .
H14B H 0.045411 -0.052487 0.246831 0.103 Uiso 1 1 calc R U . . .
H14C H 0.045276 -0.109392 0.178675 0.103 Uiso 1 1 calc R U . . .
C47 C 0.7062(13) 0.9840(8) 0.3803(6) 0.084(3) Uani 1 1 d . . . . .
H47A H 0.652921 1.014096 0.346615 0.125 Uiso 1 1 calc R U . . .
H47B H 0.792272 1.025252 0.389450 0.125 Uiso 1 1 calc R U . . .
H47C H 0.671519 0.997803 0.416459 0.125 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 As1 As2 107.2(2) . . ?
C1 As2 As1 94.2(2) . . ?
C34 C35 H35 117.9 . . ?
C34 C35 C36 124.2(6) . . ?
C36 C35 H35 117.9 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(6) . . ?
C1 C6 C7 122.5(6) . . ?
C5 C6 C7 118.8(6) . . ?
C5 C6 C1 118.7(6) . . ?
C35 C34 C33 117.7(6) . . ?
C35 C34 C38 121.0(6) . . ?
C33 C34 C38 121.2(6) . . ?
C12 C7 C6 119.4(6) . . ?
C12 C7 C8 121.0(6) . . ?
C8 C7 C6 119.4(6) . . ?
C33 C32 C37 120.0(6) . . ?
C33 C32 C31 119.1(6) . . ?
C31 C32 C37 120.8(6) . . ?
C6 C1 As2 118.6(5) . . ?
C2 C1 As2 121.6(5) . . ?
C2 C1 C6 119.6(6) . . ?
C25 C30 C31 122.0(6) . . ?
C29 C30 C31 118.0(6) . . ?
C29 C30 C25 119.9(6) . . ?
C21 C16 C2 121.5(6) . . ?
C21 C16 C17 120.0(6) . . ?
C17 C16 C2 118.5(6) . . ?
C27 C26 C40 118.3(6) . . ?
C27 C26 C25 119.8(6) . . ?
C25 C26 C40 121.8(6) . . ?
C41 C40 C26 118.8(6) . . ?
C45 C40 C26 119.8(6) . . ?
C45 C40 C41 121.4(6) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.7(6) . . ?
C4 C5 H5 119.1 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 C23 121.2(7) . . ?
C18 C19 C23 119.6(7) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
C35 C36 C39 121.7(6) . . ?
C31 C36 C35 116.5(6) . . ?
C31 C36 C39 121.8(7) . . ?
C7 C12 C11 118.1(7) . . ?
C7 C12 C15 122.7(7) . . ?
C11 C12 C15 119.2(7) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C32 C31 C30 118.7(6) . . ?
C32 C31 C36 120.9(6) . . ?
C36 C31 C30 120.4(6) . . ?
C7 C8 C13 120.4(6) . . ?
C9 C8 C7 118.6(6) . . ?
C9 C8 C13 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C16 C21 C24 121.9(7) . . ?
C16 C21 C20 119.0(7) . . ?
C20 C21 C24 119.1(7) . . ?
C1 C2 C16 121.9(6) . . ?
C1 C2 C3 120.1(6) . . ?
C3 C2 C16 118.0(5) . . ?
C40 C41 C46 122.8(6) . . ?
C42 C41 C40 116.9(7) . . ?
C42 C41 C46 120.3(7) . . ?
C19 C20 C21 121.7(7) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.7(7) . . ?
C17 C18 H18 119.2 . . ?
C11 C10 C14 120.2(8) . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 C14 120.7(8) . . ?
C16 C17 C22 120.7(6) . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 C22 120.8(6) . . ?
C30 C25 As1 127.5(5) . . ?
C26 C25 As1 113.1(5) . . ?
C26 C25 C30 118.8(6) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 H9 118.9 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C29 H29 119.0 . . ?
C30 C29 C28 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C44 C43 C42 116.6(7) . . ?
C44 C43 C47 122.4(8) . . ?
C42 C43 C47 120.9(8) . . ?
C40 C45 C44 118.8(7) . . ?
C40 C45 C48 120.7(7) . . ?
C44 C45 C48 120.5(7) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.5(7) . . ?
C29 C28 H28 120.7 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.2 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C44 C45 122.1(7) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C41 C42 C43 124.1(7) . . ?
C41 C42 H42 118.0 . . ?
C43 C42 H42 118.0 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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
As1 As2 2.2564(19) . ?
As1 C25 1.963(7) . ?
As2 C1 1.979(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.331(10) . ?
C35 C36 1.407(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.402(9) . ?
C33 C32 1.377(10) . ?
C6 C7 1.495(9) . ?
C6 C1 1.436(9) . ?
C6 C5 1.381(9) . ?
C34 C38 1.503(10) . ?
C7 C12 1.377(10) . ?
C7 C8 1.395(10) . ?
C32 C37 1.514(9) . ?
C32 C31 1.385(9) . ?
C1 C2 1.384(9) . ?
C30 C31 1.509(9) . ?
C30 C25 1.409(9) . ?
C30 C29 1.372(10) . ?
C16 C21 1.391(10) . ?
C16 C2 1.492(9) . ?
C16 C17 1.427(10) . ?
C26 C40 1.500(9) . ?
C26 C27 1.395(10) . ?
C26 C25 1.408(10) . ?
C40 C41 1.411(9) . ?
C40 C45 1.378(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(9) . ?
C19 C20 1.366(10) . ?
C19 C18 1.390(11) . ?
C19 C23 1.533(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C17 1.478(10) . ?
C36 C31 1.401(9) . ?
C36 C39 1.478(10) . ?
C12 C11 1.427(10) . ?
C12 C15 1.472(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C21 1.493(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.396(10) . ?
C8 C9 1.393(9) . ?
C8 C13 1.522(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(12) . ?
C21 C20 1.408(10) . ?
C2 C3 1.406(10) . ?
C41 C42 1.390(10) . ?
C41 C46 1.481(11) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.390(10) . ?
C10 C9 1.360(11) . ?
C10 C14 1.547(10) . ?
C9 H9 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.387(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.389(10) . ?
C43 C44 1.388(11) . ?
C43 C42 1.392(12) . ?
C43 C47 1.511(11) . ?
C45 C44 1.408(10) . ?
C45 C48 1.495(12) . ?
C28 H28 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C4 H4 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
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
As2 C1 C2 C16 -1.4(9) . . . . ?
As2 C1 C2 C3 176.2(5) . . . . ?
C35 C36 C31 C32 -1.7(10) . . . . ?
C35 C36 C31 C30 179.0(6) . . . . ?
C33 C32 C31 C30 -178.6(6) . . . . ?
C33 C32 C31 C36 2.0(10) . . . . ?
C6 C7 C12 C11 -173.6(6) . . . . ?
C6 C7 C12 C15 4.9(11) . . . . ?
C6 C7 C8 C9 174.8(6) . . . . ?
C6 C7 C8 C13 -4.5(10) . . . . ?
C6 C1 C2 C16 -177.2(6) . . . . ?
C6 C1 C2 C3 0.5(10) . . . . ?
C6 C5 C4 C3 -0.2(12) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C34 C35 C36 C39 179.5(7) . . . . ?
C34 C33 C32 C37 -177.2(6) . . . . ?
C34 C33 C32 C31 -0.8(9) . . . . ?
C7 C6 C1 As2 1.5(9) . . . . ?
C7 C6 C1 C2 177.4(6) . . . . ?
C7 C6 C5 C4 -177.6(7) . . . . ?
C7 C12 C11 C10 -1.4(10) . . . . ?
C7 C8 C9 C10 -1.2(11) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C32 C33 C34 C38 -177.2(6) . . . . ?
C1 C6 C7 C12 -86.5(8) . . . . ?
C1 C6 C7 C8 98.6(8) . . . . ?
C1 C6 C5 C4 0.8(11) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C30 C29 C28 C27 -2.8(11) . . . . ?
C16 C21 C20 C19 0.8(10) . . . . ?
C16 C2 C3 C4 177.9(7) . . . . ?
C26 C40 C41 C42 -176.7(7) . . . . ?
C26 C40 C41 C46 0.7(11) . . . . ?
C26 C40 C45 C44 175.9(7) . . . . ?
C26 C40 C45 C48 -3.0(12) . . . . ?
C26 C27 C28 C29 3.4(11) . . . . ?
C40 C26 C27 C28 -178.0(6) . . . . ?
C40 C26 C25 As1 -12.8(8) . . . . ?
C40 C26 C25 C30 175.2(6) . . . . ?
C40 C41 C42 C43 0.5(12) . . . . ?
C40 C45 C44 C43 1.2(12) . . . . ?
C5 C6 C7 C12 91.7(8) . . . . ?
C5 C6 C7 C8 -83.1(8) . . . . ?
C5 C6 C1 As2 -176.8(5) . . . . ?
C5 C6 C1 C2 -0.9(10) . . . . ?
C19 C18 C17 C16 -1.0(10) . . . . ?
C19 C18 C17 C22 177.4(6) . . . . ?
C36 C35 C34 C33 0.9(9) . . . . ?
C36 C35 C34 C38 177.5(6) . . . . ?
C12 C7 C8 C9 0.0(10) . . . . ?
C12 C7 C8 C13 -179.3(7) . . . . ?
C12 C11 C10 C9 0.3(11) . . . . ?
C12 C11 C10 C14 -177.2(7) . . . . ?
C24 C21 C20 C19 179.8(6) . . . . ?
C37 C32 C31 C30 -2.2(9) . . . . ?
C37 C32 C31 C36 178.4(6) . . . . ?
C27 C26 C40 C41 95.1(8) . . . . ?
C27 C26 C40 C45 -84.7(9) . . . . ?
C27 C26 C25 As1 170.7(5) . . . . ?
C27 C26 C25 C30 -1.3(10) . . . . ?
C31 C30 C25 As1 13.7(9) . . . . ?
C31 C30 C25 C26 -175.6(6) . . . . ?
C31 C30 C29 C28 177.8(6) . . . . ?
C8 C7 C12 C11 1.2(10) . . . . ?
C8 C7 C12 C15 179.7(7) . . . . ?
C11 C10 C9 C8 1.0(11) . . . . ?
C21 C16 C2 C1 -101.3(8) . . . . ?
C21 C16 C2 C3 81.0(9) . . . . ?
C21 C16 C17 C22 -176.3(6) . . . . ?
C21 C16 C17 C18 2.1(10) . . . . ?
C2 C16 C21 C24 1.0(10) . . . . ?
C2 C16 C21 C20 180.0(6) . . . . ?
C2 C16 C17 C22 1.8(9) . . . . ?
C2 C16 C17 C18 -179.8(6) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
C41 C40 C45 C44 -3.9(12) . . . . ?
C41 C40 C45 C48 177.1(8) . . . . ?
C20 C19 C18 C17 -0.2(10) . . . . ?
C18 C19 C20 C21 0.3(10) . . . . ?
C17 C16 C21 C24 179.1(6) . . . . ?
C17 C16 C21 C20 -2.0(10) . . . . ?
C17 C16 C2 C1 80.6(9) . . . . ?
C17 C16 C2 C3 -97.1(8) . . . . ?
C25 C30 C31 C32 96.9(8) . . . . ?
C25 C30 C31 C36 -83.7(8) . . . . ?
C25 C30 C29 C28 0.2(10) . . . . ?
C25 C26 C40 C41 -81.5(9) . . . . ?
C25 C26 C40 C45 98.7(9) . . . . ?
C25 C26 C27 C28 -1.4(11) . . . . ?
C23 C19 C20 C21 -179.6(7) . . . . ?
C23 C19 C18 C17 179.7(7) . . . . ?
C29 C30 C31 C32 -80.7(8) . . . . ?
C29 C30 C31 C36 98.7(8) . . . . ?
C29 C30 C25 As1 -168.8(5) . . . . ?
C29 C30 C25 C26 1.8(9) . . . . ?
C15 C12 C11 C10 -179.9(8) . . . . ?
C45 C40 C41 C42 3.1(11) . . . . ?
C45 C40 C41 C46 -179.4(8) . . . . ?
C13 C8 C9 C10 178.1(7) . . . . ?
C39 C36 C31 C32 179.0(6) . . . . ?
C39 C36 C31 C30 -0.4(10) . . . . ?
C44 C43 C42 C41 -3.1(13) . . . . ?
C42 C43 C44 C45 2.2(12) . . . . ?
C46 C41 C42 C43 -177.0(9) . . . . ?
C48 C45 C44 C43 -179.8(9) . . . . ?
C14 C10 C9 C8 178.5(7) . . . . ?
C47 C43 C44 C45 178.5(9) . . . . ?
C47 C43 C42 C41 -179.5(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.919 -0.760 0.500 792.8 140.9 ?
