#------------------------------------------------------------------------------
#$Date: 2022-08-02 00:50:50 +0300 (Tue, 02 Aug 2022) $
#$Revision: 277024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130447.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_7130447
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         'C54 H55 As2 N'
_chemical_formula_sum            'C54 H55 As2 N'
_chemical_formula_weight         867.83
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2022-07-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-21 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.509(3)
_cell_angle_beta                 99.330(4)
_cell_angle_gamma                102.359(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2536(14)
_cell_length_b                   11.3183(14)
_cell_length_c                   20.673(2)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.32
_cell_volume                     2492.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.275
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8748.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       plank
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+1.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9318
_reflns_number_total             11181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03237f2.cif
_cod_data_source_block           2_CCDC1
_cod_database_code               7130447
_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   0.814
_shelx_estimated_absorpt_t_min   0.586
_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:
 C13(H13), C9(H9), C4(H4), C5(H5), C21(H21), C22(H22), C25(H25), C27(H27),
 C32(H32), C33(H33), C35(H35), C38(H38), C40(H40), C41(H41), C43(H43), C45(H45),
  C47(H47), C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_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 0.26846(2) 0.58485(2) 0.31209(2) 0.01682(5) Uani 1 1 d . . . . .
As2 As 0.27292(2) 0.59607(2) 0.19606(2) 0.02240(6) Uani 1 1 d . . . . .
C30 C 0.07319(16) 0.53220(16) 0.38479(8) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.05639(19) 0.77597(19) 0.15392(10) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.089866 0.861118 0.155572 0.033 Uiso 1 1 calc R U . . .
N1 N 0.27377(15) 0.46053(14) 0.24062(8) 0.0221(3) Uani 1 1 d . . . . .
C9 C -0.04668(17) 0.50540(17) 0.39783(9) 0.0221(4) Uani 1 1 d . . . . .
H9 H -0.058858 0.486163 0.439845 0.027 Uiso 1 1 calc R U . . .
C4 C 0.29781(17) 0.44160(19) 0.51576(9) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.312286 0.369020 0.530066 0.029 Uiso 1 1 calc R U . . .
C5 C 0.35308(18) 0.65897(19) 0.52562(9) 0.0283(4) Uani 1 1 d . . . . .
H5 H 0.404574 0.737248 0.547564 0.034 Uiso 1 1 calc R U . . .
C6 C 0.37710(17) 0.5543(2) 0.54691(9) 0.0265(4) Uani 1 1 d . . . . .
C7 C 0.47557(19) 0.85467(18) 0.27888(12) 0.0312(5) Uani 1 1 d . . . . .
C8 C 0.10681(18) 0.30802(17) 0.43922(10) 0.0242(4) Uani 1 1 d . . . . .
H8A H 0.151753 0.242826 0.439530 0.036 Uiso 1 1 calc R U . . .
H8B H 0.063258 0.304239 0.393613 0.036 Uiso 1 1 calc R U . . .
H8C H 0.046436 0.296557 0.468396 0.036 Uiso 1 1 calc R U . . .
C3 C 0.18941(18) 0.34453(18) 0.21996(10) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.04598(16) 0.73455(17) 0.21302(9) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.19720(16) 0.43129(17) 0.46395(9) 0.0194(4) Uani 1 1 d . . . . .
C12 C -0.01214(16) 0.56465(16) 0.27482(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.45448(18) 0.65014(19) 0.20133(10) 0.0265(4) Uani 1 1 d . . . . .
C14 C 0.2324(2) 0.77070(18) 0.45397(10) 0.0341(5) Uani 1 1 d . . . . .
H14A H 0.260600 0.781272 0.412294 0.051 Uiso 1 1 calc R U . . .
H14B H 0.277881 0.840652 0.489469 0.051 Uiso 1 1 calc R U . . .
H14C H 0.143276 0.766637 0.447676 0.051 Uiso 1 1 calc R U . . .
C15 C -0.00161(16) 0.60856(17) 0.21086(9) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.25596(17) 0.65313(18) 0.47312(9) 0.0236(4) Uani 1 1 d . . . . .
C17 C 0.5086(2) 0.5748(2) 0.16049(10) 0.0293(5) Uani 1 1 d . . . . .
C18 C 0.08482(19) 0.82518(18) 0.27856(10) 0.0261(4) Uani 1 1 d . . . . .
H18A H 0.165210 0.818328 0.302153 0.039 Uiso 1 1 calc R U . . .
H18B H 0.022432 0.806938 0.306042 0.039 Uiso 1 1 calc R U . . .
H18C H 0.092022 0.909038 0.269986 0.039 Uiso 1 1 calc R U . . .
C19 C 0.17938(16) 0.53757(17) 0.44042(8) 0.0182(4) Uani 1 1 d . . . . .
C20 C 0.49794(18) 0.86906(18) 0.34817(12) 0.0327(5) Uani 1 1 d . . . . .
C21 C 0.7061(2) 0.7243(2) 0.19682(12) 0.0381(5) Uani 1 1 d . . . . .
H21 H 0.791740 0.748900 0.195610 0.046 Uiso 1 1 calc R U . . .
C22 C -0.14799(17) 0.50659(18) 0.35010(10) 0.0249(4) Uani 1 1 d . . . . .
H22 H -0.229405 0.486340 0.358960 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0195(2) 0.6970(2) 0.09254(10) 0.0322(5) Uani 1 1 d . . . . .
C24 C -0.04671(18) 0.52752(18) 0.14918(9) 0.0238(4) Uani 1 1 d . . . . .
C25 C 0.6345(2) 0.6130(2) 0.15988(11) 0.0361(5) Uani 1 1 d . . . . .
H25 H 0.671796 0.561220 0.133479 0.043 Uiso 1 1 calc R U . . .
C26 C 0.52688(19) 0.76460(19) 0.23794(11) 0.0287(4) Uani 1 1 d . . . . .
C27 C -0.13016(16) 0.53726(18) 0.28976(9) 0.0227(4) Uani 1 1 d . . . . .
H27 H -0.199813 0.539798 0.257644 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5135(2) 0.3358(2) 0.19829(12) 0.0416(6) Uani 1 1 d . . . . .
H28A H 0.602780 0.370091 0.202658 0.062 Uiso 1 1 calc R U . . .
H28B H 0.498801 0.249568 0.203522 0.062 Uiso 1 1 calc R U . . .
H28C H 0.482912 0.383031 0.232845 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4463(2) 0.3432(2) 0.13059(11) 0.0377(5) Uani 1 1 d . . . . .
C1 C 0.09126(15) 0.55857(15) 0.32180(8) 0.0153(3) Uani 1 1 d . . . . .
C31 C 0.48326(19) 0.5629(2) 0.60415(10) 0.0353(5) Uani 1 1 d . . . . .
H31A H 0.457206 0.502537 0.631667 0.053 Uiso 1 1 calc R U . . .
H31B H 0.506552 0.645982 0.631469 0.053 Uiso 1 1 calc R U . . .
H31C H 0.554696 0.545886 0.586347 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1542(2) 0.2869(2) 0.15307(10) 0.0326(5) Uani 1 1 d . . . . .
H32 H 0.183543 0.328235 0.119815 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6529(2) 0.7999(2) 0.23554(12) 0.0349(5) Uani 1 1 d . . . . .
H33 H 0.702250 0.876670 0.260847 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4371(2) 0.4580(2) 0.11450(10) 0.0327(5) Uani 1 1 d . . . . .
C35 C 0.45113(19) 0.9562(2) 0.38490(14) 0.0417(6) Uani 1 1 d . . . . .
H35 H 0.466370 0.965903 0.432174 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4108(2) 0.9310(2) 0.24701(14) 0.0424(6) Uani 1 1 d . . . . .
C37 C 0.3688(2) 0.4620(2) 0.05182(10) 0.0372(5) Uani 1 1 d . . . . .
C38 C 0.0765(2) 0.1695(2) 0.13490(11) 0.0404(6) Uani 1 1 d . . . . .
H38 H 0.053984 0.130540 0.089202 0.049 Uiso 1 1 calc R U . . .
C39 C -0.11095(19) 0.39439(18) 0.14478(10) 0.0273(4) Uani 1 1 d . . . . .
H39A H -0.068498 0.362012 0.180902 0.041 Uiso 1 1 calc R U . . .
H39B H -0.108604 0.346540 0.101635 0.041 Uiso 1 1 calc R U . . .
H39C H -0.197492 0.388099 0.148949 0.041 Uiso 1 1 calc R U . . .
C40 C -0.0336(2) 0.5733(2) 0.09098(10) 0.0316(5) Uani 1 1 d . . . . .
H40 H -0.061727 0.518595 0.049090 0.038 Uiso 1 1 calc R U . . .
C41 C 0.14618(19) 0.28111(18) 0.26785(10) 0.0259(4) Uani 1 1 d . . . . .
H41 H 0.171418 0.318198 0.313796 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5684(2) 0.7912(2) 0.38445(11) 0.0354(5) Uani 1 1 d . . . . .
H42A H 0.656183 0.834938 0.398498 0.053 Uiso 1 1 calc R U . . .
H42B H 0.560779 0.712915 0.354646 0.053 Uiso 1 1 calc R U . . .
H42C H 0.534086 0.775016 0.423813 0.053 Uiso 1 1 calc R U . . .
C43 C 0.0665(2) 0.16415(19) 0.24893(12) 0.0343(5) Uani 1 1 d . . . . .
H43 H 0.036247 0.122483 0.281837 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3601(2) 0.5834(2) 0.03154(11) 0.0405(6) Uani 1 1 d . . . . .
H44A H 0.318747 0.568437 -0.015464 0.061 Uiso 1 1 calc R U . . .
H44B H 0.443775 0.636449 0.037582 0.061 Uiso 1 1 calc R U . . .
H44C H 0.312168 0.623891 0.059348 0.061 Uiso 1 1 calc R U . . .
C45 C 0.3668(2) 1.0167(2) 0.28591(17) 0.0511(8) Uani 1 1 d . . . . .
H45 H 0.323978 1.068757 0.264607 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3834(2) 1.0287(2) 0.35460(17) 0.0483(7) Uani 1 1 d . . . . .
C47 C 0.3119(3) 0.3529(3) 0.00718(12) 0.0479(6) Uani 1 1 d . . . . .
H47 H 0.264270 0.356168 -0.034620 0.057 Uiso 1 1 calc R U . . .
C48 C 0.0314(2) 0.1084(2) 0.18225(12) 0.0392(5) Uani 1 1 d . . . . .
H48 H -0.023429 0.028710 0.169150 0.047 Uiso 1 1 calc R U . . .
C49 C 0.3901(3) 0.2366(2) 0.08370(13) 0.0493(7) Uani 1 1 d . . . . .
H49 H 0.398290 0.159569 0.094412 0.059 Uiso 1 1 calc R U . . .
C50 C 0.0369(3) 0.7440(2) 0.02901(11) 0.0487(7) Uani 1 1 d . . . . .
H50A H 0.031054 0.829903 0.034155 0.073 Uiso 1 1 calc R U . . .
H50B H -0.027896 0.693667 -0.008309 0.073 Uiso 1 1 calc R U . . .
H50C H 0.118637 0.738725 0.020045 0.073 Uiso 1 1 calc R U . . .
C51 C 0.3221(3) 0.2386(3) 0.02156(13) 0.0550(7) Uani 1 1 d . . . . .
C52 C 0.3231(2) 1.1129(2) 0.39473(18) 0.0646(9) Uani 1 1 d . . . . .
H52A H 0.242133 1.066225 0.399662 0.097 Uiso 1 1 calc R U . . .
H52B H 0.311925 1.180519 0.371617 0.097 Uiso 1 1 calc R U . . .
H52C H 0.376272 1.146517 0.438951 0.097 Uiso 1 1 calc R U . . .
C53 C 0.3891(3) 0.9200(3) 0.17234(16) 0.0634(9) Uani 1 1 d . . . . .
H53A H 0.335477 0.838752 0.151011 0.095 Uiso 1 1 calc R U . . .
H53B H 0.468783 0.929938 0.157840 0.095 Uiso 1 1 calc R U . . .
H53C H 0.348902 0.984147 0.159540 0.095 Uiso 1 1 calc R U . . .
C54 C 0.2609(4) 0.1212(3) -0.02883(16) 0.0821(11) Uani 1 1 d . . . . .
H54A H 0.176175 0.089892 -0.022601 0.123 Uiso 1 1 calc R U . . .
H54B H 0.308696 0.059480 -0.022441 0.123 Uiso 1 1 calc R U . . .
H54C H 0.258243 0.138329 -0.074087 0.123 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'
N N 0.0061 0.0033 '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
N1 As1 As2 50.37(5) . . ?
N1 As1 C1 106.77(7) . . ?
C1 As1 As2 107.35(5) . . ?
N1 As2 As1 50.30(5) . . ?
N1 As2 C2 97.81(7) . . ?
C2 As2 As1 100.35(6) . . ?
C9 C30 C19 117.74(15) . . ?
C9 C30 C1 119.75(16) . . ?
C1 C30 C19 122.44(15) . . ?
C10 C13 H13 119.0 . . ?
C23 C13 H13 119.0 . . ?
C23 C13 C10 121.98(19) . . ?
As1 N1 As2 79.33(6) . . ?
C3 N1 As1 125.53(12) . . ?
C3 N1 As2 124.79(12) . . ?
C30 C9 H9 119.7 . . ?
C22 C9 C30 120.66(17) . . ?
C22 C9 H9 119.7 . . ?
C6 C4 H4 118.9 . . ?
C6 C4 C11 122.12(18) . . ?
C11 C4 H4 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C16 122.18(19) . . ?
C16 C5 H5 118.9 . . ?
C4 C6 C31 120.91(19) . . ?
C5 C6 C4 117.79(17) . . ?
C5 C6 C31 121.25(19) . . ?
C20 C7 C26 120.59(18) . . ?
C20 C7 C36 119.9(2) . . ?
C36 C7 C26 119.4(2) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C8 H8A 109.5 . . ?
C11 C8 H8B 109.5 . . ?
C11 C8 H8C 109.5 . . ?
C32 C3 N1 121.70(18) . . ?
C32 C3 C41 118.72(19) . . ?
C41 C3 N1 119.43(17) . . ?
C13 C10 C15 119.17(17) . . ?
C13 C10 C18 119.81(17) . . ?
C15 C10 C18 121.02(17) . . ?
C4 C11 C8 118.38(17) . . ?
C4 C11 C19 119.04(17) . . ?
C19 C11 C8 122.42(16) . . ?
C27 C12 C15 117.01(15) . . ?
C27 C12 C1 119.52(16) . . ?
C1 C12 C15 123.31(15) . . ?
C17 C2 As2 117.31(16) . . ?
C26 C2 As2 122.87(14) . . ?
C26 C2 C17 119.46(18) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
C10 C15 C12 118.81(16) . . ?
C10 C15 C24 120.08(17) . . ?
C24 C15 C12 120.94(16) . . ?
C5 C16 C14 119.46(18) . . ?
C5 C16 C19 119.21(18) . . ?
C19 C16 C14 121.29(17) . . ?
C2 C17 C34 123.62(19) . . ?
C25 C17 C2 119.1(2) . . ?
C25 C17 C34 117.20(19) . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C30 121.45(16) . . ?
C11 C19 C16 119.43(16) . . ?
C16 C19 C30 118.89(16) . . ?
C7 C20 C35 119.0(2) . . ?
C7 C20 C42 121.77(19) . . ?
C35 C20 C42 119.2(2) . . ?
C25 C21 H21 120.1 . . ?
C25 C21 C33 119.8(2) . . ?
C33 C21 H21 120.1 . . ?
C9 C22 H22 120.1 . . ?
C27 C22 C9 119.71(17) . . ?
C27 C22 H22 120.1 . . ?
C13 C23 C40 118.12(19) . . ?
C13 C23 C50 120.8(2) . . ?
C40 C23 C50 121.1(2) . . ?
C15 C24 C39 121.50(17) . . ?
C40 C24 C15 118.52(18) . . ?
C40 C24 C39 119.97(17) . . ?
C17 C25 H25 119.3 . . ?
C21 C25 C17 121.4(2) . . ?
C21 C25 H25 119.3 . . ?
C2 C26 C7 123.32(18) . . ?
C33 C26 C7 117.1(2) . . ?
C33 C26 C2 119.55(19) . . ?
C12 C27 H27 119.3 . . ?
C22 C27 C12 121.38(17) . . ?
C22 C27 H27 119.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C34 C29 C28 120.5(2) . . ?
C49 C29 C28 120.3(2) . . ?
C49 C29 C34 119.2(2) . . ?
C30 C1 As1 113.09(12) . . ?
C12 C1 As1 128.07(13) . . ?
C12 C1 C30 118.84(15) . . ?
C6 C31 H31A 109.5 . . ?
C6 C31 H31B 109.5 . . ?
C6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32 119.9 . . ?
C38 C32 C3 120.1(2) . . ?
C38 C32 H32 119.9 . . ?
C21 C33 C26 120.7(2) . . ?
C21 C33 H33 119.6 . . ?
C26 C33 H33 119.6 . . ?
C29 C34 C17 120.46(19) . . ?
C37 C34 C17 119.88(19) . . ?
C37 C34 C29 119.4(2) . . ?
C20 C35 H35 118.9 . . ?
C46 C35 C20 122.1(3) . . ?
C46 C35 H35 118.9 . . ?
C7 C36 C53 120.9(2) . . ?
C45 C36 C7 118.8(3) . . ?
C45 C36 C53 120.4(2) . . ?
C34 C37 C44 121.2(2) . . ?
C47 C37 C34 119.3(2) . . ?
C47 C37 C44 119.5(2) . . ?
C32 C38 H38 119.5 . . ?
C48 C38 C32 120.9(2) . . ?
C48 C38 H38 119.5 . . ?
C24 C39 H39A 109.5 . . ?
C24 C39 H39B 109.5 . . ?
C24 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C40 C24 121.91(19) . . ?
C23 C40 H40 119.0 . . ?
C24 C40 H40 119.0 . . ?
C3 C41 H41 119.7 . . ?
C43 C41 C3 120.62(19) . . ?
C43 C41 H41 119.7 . . ?
C20 C42 H42A 109.5 . . ?
C20 C42 H42B 109.5 . . ?
C20 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43 120.0 . . ?
C48 C43 C41 120.1(2) . . ?
C48 C43 H43 120.0 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45 118.9 . . ?
C46 C45 C36 122.2(2) . . ?
C46 C45 H45 118.9 . . ?
C35 C46 C45 118.0(2) . . ?
C35 C46 C52 121.0(3) . . ?
C45 C46 C52 121.0(3) . . ?
C37 C47 H47 118.9 . . ?
C37 C47 C51 122.2(2) . . ?
C51 C47 H47 118.9 . . ?
C38 C48 C43 119.5(2) . . ?
C38 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
C29 C49 H49 118.9 . . ?
C29 C49 C51 122.2(2) . . ?
C51 C49 H49 118.9 . . ?
C23 C50 H50A 109.5 . . ?
C23 C50 H50B 109.5 . . ?
C23 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C54 120.9(3) . . ?
C49 C51 C47 117.6(3) . . ?
C49 C51 C54 121.5(3) . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C36 C53 H53A 109.5 . . ?
C36 C53 H53B 109.5 . . ?
C36 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 2.4289(4) . ?
As1 N1 1.9016(16) . ?
As1 C1 1.9997(17) . ?
As2 N1 1.9036(15) . ?
As2 C2 1.983(2) . ?
C30 C9 1.397(2) . ?
C30 C19 1.502(2) . ?
C30 C1 1.414(2) . ?
C13 H13 0.9500 . ?
C13 C10 1.385(3) . ?
C13 C23 1.384(3) . ?
N1 C3 1.406(3) . ?
C9 H9 0.9500 . ?
C9 C22 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C6 1.386(3) . ?
C4 C11 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C5 C16 1.393(3) . ?
C6 C31 1.515(3) . ?
C7 C20 1.392(3) . ?
C7 C26 1.498(3) . ?
C7 C36 1.412(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C11 1.502(3) . ?
C3 C32 1.393(3) . ?
C3 C41 1.396(3) . ?
C10 C15 1.403(3) . ?
C10 C18 1.511(3) . ?
C11 C19 1.403(3) . ?
C12 C15 1.493(2) . ?
C12 C27 1.393(3) . ?
C12 C1 1.411(2) . ?
C2 C17 1.410(3) . ?
C2 C26 1.405(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C16 1.507(3) . ?
C15 C24 1.403(3) . ?
C16 C19 1.406(3) . ?
C17 C25 1.392(3) . ?
C17 C34 1.491(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C35 1.399(3) . ?
C20 C42 1.507(3) . ?
C21 H21 0.9500 . ?
C21 C25 1.379(4) . ?
C21 C33 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C27 1.377(3) . ?
C23 C40 1.393(3) . ?
C23 C50 1.513(3) . ?
C24 C39 1.508(3) . ?
C24 C40 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C33 1.399(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.502(3) . ?
C29 C34 1.408(3) . ?
C29 C49 1.387(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C38 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C37 1.408(3) . ?
C35 H35 0.9500 . ?
C35 C46 1.382(4) . ?
C36 C45 1.392(3) . ?
C36 C53 1.505(4) . ?
C37 C44 1.512(3) . ?
C37 C47 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C48 1.381(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C43 1.391(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C48 1.383(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 C52 1.511(3) . ?
C47 H47 0.9500 . ?
C47 C51 1.394(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C51 1.391(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.514(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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
As1 N1 C3 C32 145.19(16) . . . . ?
As1 N1 C3 C41 -39.4(2) . . . . ?
As2 N1 C3 C32 42.5(2) . . . . ?
As2 N1 C3 C41 -142.05(15) . . . . ?
As2 C2 C17 C25 176.41(14) . . . . ?
As2 C2 C17 C34 -0.3(2) . . . . ?
As2 C2 C26 C7 2.7(3) . . . . ?
As2 C2 C26 C33 -175.58(15) . . . . ?
C30 C9 C22 C27 -1.5(3) . . . . ?
C13 C10 C15 C12 179.81(17) . . . . ?
C13 C10 C15 C24 -4.8(3) . . . . ?
C13 C23 C40 C24 -1.9(3) . . . . ?
N1 C3 C32 C38 176.24(19) . . . . ?
N1 C3 C41 C43 -177.46(18) . . . . ?
C9 C30 C19 C11 68.8(2) . . . . ?
C9 C30 C19 C16 -105.8(2) . . . . ?
C9 C30 C1 As1 -176.74(13) . . . . ?
C9 C30 C1 C12 3.9(2) . . . . ?
C9 C22 C27 C12 1.5(3) . . . . ?
C4 C11 C19 C30 179.85(16) . . . . ?
C4 C11 C19 C16 -5.6(3) . . . . ?
C5 C16 C19 C30 178.74(17) . . . . ?
C5 C16 C19 C11 4.1(3) . . . . ?
C6 C4 C11 C8 -172.17(17) . . . . ?
C6 C4 C11 C19 3.2(3) . . . . ?
C6 C5 C16 C14 178.00(19) . . . . ?
C6 C5 C16 C19 0.0(3) . . . . ?
C7 C20 C35 C46 -0.1(3) . . . . ?
C7 C26 C33 C21 -177.38(19) . . . . ?
C7 C36 C45 C46 -0.6(3) . . . . ?
C8 C11 C19 C30 -4.9(3) . . . . ?
C8 C11 C19 C16 169.61(17) . . . . ?
C3 C32 C38 C48 0.9(3) . . . . ?
C3 C41 C43 C48 1.3(3) . . . . ?
C10 C13 C23 C40 2.3(3) . . . . ?
C10 C13 C23 C50 -177.5(2) . . . . ?
C10 C15 C24 C39 -173.33(17) . . . . ?
C10 C15 C24 C40 5.2(3) . . . . ?
C11 C4 C6 C5 0.7(3) . . . . ?
C11 C4 C6 C31 178.33(18) . . . . ?
C12 C15 C24 C39 2.0(3) . . . . ?
C12 C15 C24 C40 -179.55(17) . . . . ?
C2 C17 C25 C21 -1.9(3) . . . . ?
C2 C17 C34 C29 -105.6(2) . . . . ?
C2 C17 C34 C37 80.3(3) . . . . ?
C2 C26 C33 C21 1.0(3) . . . . ?
C14 C16 C19 C30 0.8(3) . . . . ?
C14 C16 C19 C11 -173.92(18) . . . . ?
C15 C12 C27 C22 -174.22(17) . . . . ?
C15 C12 C1 As1 -8.0(3) . . . . ?
C15 C12 C1 C30 171.27(16) . . . . ?
C15 C24 C40 C23 -1.8(3) . . . . ?
C16 C5 C6 C4 -2.4(3) . . . . ?
C16 C5 C6 C31 -179.97(19) . . . . ?
C17 C2 C26 C7 175.62(18) . . . . ?
C17 C2 C26 C33 -2.7(3) . . . . ?
C17 C34 C37 C44 -3.7(3) . . . . ?
C17 C34 C37 C47 174.3(2) . . . . ?
C18 C10 C15 C12 -0.7(3) . . . . ?
C18 C10 C15 C24 174.71(17) . . . . ?
C19 C30 C9 C22 175.96(17) . . . . ?
C19 C30 C1 As1 6.2(2) . . . . ?
C19 C30 C1 C12 -173.13(16) . . . . ?
C20 C7 C26 C2 104.1(2) . . . . ?
C20 C7 C26 C33 -77.6(2) . . . . ?
C20 C7 C36 C45 -2.2(3) . . . . ?
C20 C7 C36 C53 178.0(2) . . . . ?
C20 C35 C46 C45 -2.7(3) . . . . ?
C20 C35 C46 C52 173.8(2) . . . . ?
C23 C13 C10 C15 1.0(3) . . . . ?
C23 C13 C10 C18 -178.54(18) . . . . ?
C25 C17 C34 C29 77.7(2) . . . . ?
C25 C17 C34 C37 -96.5(2) . . . . ?
C25 C21 C33 C26 0.2(3) . . . . ?
C26 C7 C20 C35 178.44(18) . . . . ?
C26 C7 C20 C42 -3.1(3) . . . . ?
C26 C7 C36 C45 -178.16(19) . . . . ?
C26 C7 C36 C53 2.1(3) . . . . ?
C26 C2 C17 C25 3.1(3) . . . . ?
C26 C2 C17 C34 -173.58(18) . . . . ?
C27 C12 C15 C10 103.3(2) . . . . ?
C27 C12 C15 C24 -72.0(2) . . . . ?
C27 C12 C1 As1 176.81(13) . . . . ?
C27 C12 C1 C30 -3.9(3) . . . . ?
C28 C29 C34 C17 8.7(3) . . . . ?
C28 C29 C34 C37 -177.1(2) . . . . ?
C28 C29 C49 C51 177.0(2) . . . . ?
C29 C34 C37 C44 -177.9(2) . . . . ?
C29 C34 C37 C47 0.1(3) . . . . ?
C29 C49 C51 C47 0.1(4) . . . . ?
C29 C49 C51 C54 -179.7(3) . . . . ?
C1 C30 C9 C22 -1.2(3) . . . . ?
C1 C30 C19 C11 -114.1(2) . . . . ?
C1 C30 C19 C16 71.3(2) . . . . ?
C1 C12 C15 C10 -72.0(2) . . . . ?
C1 C12 C15 C24 112.7(2) . . . . ?
C1 C12 C27 C22 1.3(3) . . . . ?
C32 C3 C41 C43 -1.9(3) . . . . ?
C32 C38 C48 C43 -1.5(4) . . . . ?
C33 C21 C25 C17 0.3(3) . . . . ?
C34 C17 C25 C21 174.98(19) . . . . ?
C34 C29 C49 C51 -1.5(4) . . . . ?
C34 C37 C47 C51 -1.5(4) . . . . ?
C36 C7 C20 C35 2.5(3) . . . . ?
C36 C7 C20 C42 -178.99(19) . . . . ?
C36 C7 C26 C2 -80.0(3) . . . . ?
C36 C7 C26 C33 98.3(2) . . . . ?
C36 C45 C46 C35 3.0(3) . . . . ?
C36 C45 C46 C52 -173.5(2) . . . . ?
C37 C47 C51 C49 1.4(4) . . . . ?
C37 C47 C51 C54 -178.8(3) . . . . ?
C39 C24 C40 C23 176.7(2) . . . . ?
C41 C3 C32 C38 0.8(3) . . . . ?
C41 C43 C48 C38 0.4(3) . . . . ?
C42 C20 C35 C46 -178.58(19) . . . . ?
C44 C37 C47 C51 176.5(2) . . . . ?
C49 C29 C34 C17 -172.8(2) . . . . ?
C49 C29 C34 C37 1.4(3) . . . . ?
C50 C23 C40 C24 177.9(2) . . . . ?
C53 C36 C45 C46 179.1(2) . . . . ?
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 0.205 0.000 0.705 480.9 97.4 ?
