#------------------------------------------------------------------------------
#$Date: 2022-08-01 23:50:50 +0200 (Mon 01 de Aug de 2022) $
#$Revision: 277024 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/04/7130445.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_7130445
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
'C52 H58.5 As2 O, C18 H36 K N2 O6, 0.5(C4 H10 O)'
_chemical_formula_sum            'C72 H99.5 As2 K N2 O7.5'
_chemical_formula_weight         1301.97
_chemical_name_systematic        '[K{crypt.222}][MesTer2As2(EtO(CH)(CH2))]'
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-24
_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                81.2590(10)
_cell_angle_beta                 73.0790(10)
_cell_angle_gamma                86.2510(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0764(3)
_cell_length_b                   16.9176(4)
_cell_length_c                   18.5206(4)
_cell_measurement_reflns_used    55190
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      0.910
_cell_measurement_theta_min      0.724
_cell_volume                     3873.28(15)
_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    'XT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII Duo'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55190
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.691
_diffrn_reflns_theta_max         66.691
_diffrn_reflns_theta_min         2.518
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, APEX2 was used for absorption correction'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       plate
_exptl_crystal_F_000             1381
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         13657
_refine_ls_number_restraints     1002
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0526
_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/[σ²(Fo²)+(0.1071P)²+1.1476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11573
_reflns_number_total             13657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03237f2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C72 H99.50 As2 K N2 O7.50'
_cod_database_code               7130445
_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   0.910
_shelx_estimated_absorpt_t_min   0.724
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51A-C52A
 1.5 with sigma of 0.1
 O1-C50 = O1A-C50A
 1.43 with sigma of 0.01
 C71-C72 = C74-C73
 1.5 with sigma of 0.01
 C49-C50
 1.5 with sigma of 0.01
 O8-C72 = O8-C73
 1.43 with sigma of 0.01
 O8-C73 = O8-C72
 1.43 with sigma of 0.001
 C51-C52 = C51A-C52A
 1.5 with sigma of 0.01
 O1-C51 = O1A-C51A
 1.43 with sigma of 0.01
 As1-C50 \\sim As1-C50A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C49A \\sim C49 \\sim C50A \\sim C50 \\sim O1 \\sim O1A \\sim C51 \\sim C51A
\\sim C52A \\sim C52: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.005 within 2A
C72 \\sim C71 \\sim O8 \\sim C73 \\sim C74: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O1) = Uanis(O1A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C74, O8, C72, C73, C71, H73A, H73B, H71A, H71B, H71C, H74A, H74B, H74C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: O8(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C50A(0.5) H50A(0.5)
 C50(0.5) H50(0.5) O1(0.5) O1A(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
 C49A(0.5) H49D(0.5) H49E(0.5) H49F(0.5) C71(0.5) H71A(0.5) H71B(0.5) H71C(0.5)
 C72(0.5) H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5) C74(0.5) H74A(0.5)
 H74B(0.5) H74C(0.5) C51(0.5) H51A(0.5) H51B(0.5) C51A(0.5) H51C(0.5) C52A(0.5)
 H52D(0.5) H52E(0.5) H52F(0.5)
6.a Everything fixed:
 C50A, C50
6.b Ternary CH refined with riding coordinates:
 C50A(H50A), C50(H50)
6.c Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C61(H61A,H61B), C59(H59A,H59B), C60(H60A,H60B), C53(H53A,
 H53B), C54(H54A,H54B), C58(H58A,H58B), C57(H57A,H57B), C56(H56A,H56B),
 C55(H55A,H55B), C70(H70A,H70B), C63(H63A,H63B), C67(H67A,H67B), C64(H64A,H64B),
  C65(H65A,H65B), C69(H69A,H69B), C66(H66A,H66B), C68(H68A,H68B), C72(H72A,
 H72B), C73(H73A,H73B), C51(H51A,H51B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C18(H18), C5(H5), C44(H44), C9(H9), C20(H20), C27(H27),
 C42(H42), C28(H28), C29(H29), C11(H11), C33(H33), C35(H35), C51A(H51C)
6.e Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C13(H13A,H13B,H13C), C37(H37A,H37B,H37C), C22(H22A,H22B,
 H22C), C46(H46A,H46B,H46C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C), C24(H24A,
 H24B,H24C), C15(H15A,H15B,H15C), C47(H47A,H47B,H47C), C14(H14A,H14B,H14C),
 C39(H39A,H39B,H39C), C52(H52A,H52B,H52C), C49(H49A,H49B,H49C), C49A(H49D,H49E,
 H49F), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C52A(H52D,H52E,H52F)
;
_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 0.54253(2) 0.72861(2) 0.79143(2) 0.04416(11) Uani 1 1 d D . . . .
As2 As 0.48561(2) 0.72460(2) 0.67834(2) 0.04230(11) Uani 1 1 d . . . . .
K003 K 0.97158(4) 0.78816(3) 0.34296(3) 0.03909(14) Uani 1 1 d . . . . .
O3 O 1.10492(16) 0.70433(13) 0.42617(13) 0.0501(5) Uani 1 1 d . . . . .
O4 O 0.78433(15) 0.86724(12) 0.41686(12) 0.0454(4) Uani 1 1 d . . . . .
O5 O 0.78521(18) 0.69902(13) 0.41719(13) 0.0519(5) Uani 1 1 d . . . . .
O2 O 1.11188(17) 0.87272(13) 0.39262(13) 0.0515(5) Uani 1 1 d . . . . .
O6 O 1.01960(19) 0.87777(13) 0.19600(13) 0.0547(5) Uani 1 1 d . . . . .
O7 O 1.0533(2) 0.70950(14) 0.21288(13) 0.0592(6) Uani 1 1 d . . . . .
N1 N 0.9604(2) 0.97063(14) 0.32585(16) 0.0512(6) Uani 1 1 d . . . . .
N2 N 0.9830(2) 0.60726(14) 0.36040(16) 0.0539(6) Uani 1 1 d . . . . .
C25 C 0.3325(2) 0.75031(16) 0.70302(18) 0.0439(6) Uani 1 1 d . . . . .
C1 C 0.6941(2) 0.71635(16) 0.72869(16) 0.0394(6) Uani 1 1 d . . . . .
C45 C 0.3974(2) 0.77789(18) 0.51158(19) 0.0474(7) Uani 1 1 d . . . . .
C7 C 0.7159(2) 0.56208(17) 0.74700(19) 0.0477(7) Uani 1 1 d . . . . .
C6 C 0.7471(2) 0.78894(17) 0.69637(18) 0.0447(6) Uani 1 1 d . . . . .
C2 C 0.7506(2) 0.64495(17) 0.70866(18) 0.0435(6) Uani 1 1 d . . . . .
C8 C 0.6699(2) 0.51201(17) 0.71237(18) 0.0467(6) Uani 1 1 d . . . . .
C40 C 0.3554(2) 0.71578(18) 0.5703(2) 0.0482(7) Uani 1 1 d . . . . .
C30 C 0.2873(2) 0.73534(17) 0.64590(19) 0.0466(6) Uani 1 1 d . . . . .
C48 C 0.3830(2) 0.86383(18) 0.52681(19) 0.0490(7) Uani 1 1 d . . . . .
H48A H 0.306693 0.878556 0.540326 0.074 Uiso 1 1 calc R U . . .
H48B H 0.421146 0.898875 0.480977 0.074 Uiso 1 1 calc R U . . .
H48C H 0.411657 0.869740 0.568983 0.074 Uiso 1 1 calc R U . . .
C62 C 0.7107(2) 0.7396(2) 0.47392(18) 0.0509(7) Uani 1 1 d . . . . .
H62A H 0.741059 0.743549 0.516356 0.061 Uiso 1 1 calc R U . . .
H62B H 0.643367 0.709798 0.494717 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7052(2) 0.86906(17) 0.72099(19) 0.0479(7) Uani 1 1 d . . . . .
C17 C 0.6731(2) 0.92891(17) 0.67069(18) 0.0471(6) Uani 1 1 d . . . . .
C26 C 0.2618(2) 0.77945(18) 0.76837(19) 0.0488(7) Uani 1 1 d . . . . .
C3 C 0.8500(2) 0.64842(18) 0.6535(2) 0.0515(7) Uani 1 1 d . . . . .
H3 H 0.886530 0.599898 0.640346 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8967(2) 0.7203(2) 0.6174(2) 0.0573(8) Uani 1 1 d . . . . .
H4 H 0.962112 0.721629 0.577755 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6451(3) 1.00519(18) 0.6921(2) 0.0525(7) Uani 1 1 d . . . . .
H18 H 0.623288 1.045787 0.657871 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8457(3) 0.79001(19) 0.6407(2) 0.0528(7) Uani 1 1 d . . . . .
H5 H 0.878441 0.839818 0.618286 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4535(2) 0.7601(2) 0.4402(2) 0.0545(8) Uani 1 1 d . . . . .
H44 H 0.478788 0.802512 0.400115 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6434(3) 0.43438(18) 0.7491(2) 0.0559(8) Uani 1 1 d . . . . .
H9 H 0.611494 0.400552 0.725598 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7107(3) 0.88670(19) 0.7916(2) 0.0547(7) Uani 1 1 d . . . . .
C19 C 0.6484(3) 1.02271(18) 0.7617(2) 0.0547(8) Uani 1 1 d . . . . .
C41 C 0.3742(3) 0.6362(2) 0.5555(2) 0.0596(8) Uani 1 1 d . . . . .
C61 C 0.6898(2) 0.8207(2) 0.43686(19) 0.0508(7) Uani 1 1 d . . . . .
H61A H 0.668608 0.816414 0.390483 0.061 Uiso 1 1 calc R U . . .
H61B H 0.630442 0.847244 0.472103 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6482(3) 0.53852(18) 0.63764(19) 0.0515(7) Uani 1 1 d . . . . .
H13A H 0.623516 0.493126 0.620524 0.077 Uiso 1 1 calc R U . . .
H13B H 0.713875 0.558913 0.599967 0.077 Uiso 1 1 calc R U . . .
H13C H 0.592885 0.580967 0.643300 0.077 Uiso 1 1 calc R U . . .
C59 C 0.8581(3) 0.99631(18) 0.3757(2) 0.0557(8) Uani 1 1 d . . . . .
H59A H 0.841587 1.052136 0.356578 0.067 Uiso 1 1 calc R U . . .
H59B H 0.865229 0.995510 0.427579 0.067 Uiso 1 1 calc R U . . .
C60 C 0.7668(3) 0.94478(19) 0.3803(2) 0.0551(7) Uani 1 1 d . . . . .
H60A H 0.698753 0.968125 0.409640 0.066 Uiso 1 1 calc R U . . .
H60B H 0.761967 0.941591 0.328490 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3567(3) 0.88335(19) 0.8061(2) 0.0528(7) Uani 1 1 d . . . . .
C20 C 0.6815(3) 0.9637(2) 0.8103(2) 0.0570(8) Uani 1 1 d . . . . .
H20 H 0.684551 0.975651 0.858149 0.068 Uiso 1 1 calc R U . . .
C37 C 0.3816(3) 0.92587(18) 0.7263(2) 0.0557(8) Uani 1 1 d . . . . .
H37A H 0.439118 0.896828 0.693038 0.084 Uiso 1 1 calc R U . . .
H37B H 0.404465 0.980225 0.725026 0.084 Uiso 1 1 calc R U . . .
H37C H 0.317665 0.928455 0.708558 0.084 Uiso 1 1 calc R U . . .
C31 C 0.2994(2) 0.81148(19) 0.82743(19) 0.0509(7) Uani 1 1 d . . . . .
C22 C 0.6663(3) 0.91292(18) 0.59468(18) 0.0528(7) Uani 1 1 d . . . . .
H22A H 0.738423 0.911378 0.559385 0.079 Uiso 1 1 calc R U . . .
H22B H 0.623673 0.955548 0.574313 0.079 Uiso 1 1 calc R U . . .
H22C H 0.632424 0.861406 0.600738 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7381(3) 0.5327(2) 0.8159(2) 0.0627(9) Uani 1 1 d . . . . .
C43 C 0.4740(3) 0.6808(3) 0.4254(2) 0.0648(10) Uani 1 1 d . . . . .
C27 C 0.1518(3) 0.7839(2) 0.7772(2) 0.0587(8) Uani 1 1 d . . . . .
H27 H 0.105389 0.801426 0.821988 0.070 Uiso 1 1 calc R U . . .
C42 C 0.4336(3) 0.6205(2) 0.4835(2) 0.0652(10) Uani 1 1 d . . . . .
H42 H 0.446604 0.566567 0.474203 0.078 Uiso 1 1 calc R U . . .
C53 C 1.0489(3) 0.99998(19) 0.3474(2) 0.0605(8) Uani 1 1 d . . . . .
H53A H 1.030685 1.054832 0.360242 0.073 Uiso 1 1 calc R U . . .
H53B H 1.113530 1.002998 0.302999 0.073 Uiso 1 1 calc R U . . .
C54 C 1.0743(3) 0.9486(2) 0.4136(2) 0.0607(8) Uani 1 1 d . . . . .
H54A H 1.129520 0.974137 0.428668 0.073 Uiso 1 1 calc R U . . .
H54B H 1.009323 0.942584 0.457679 0.073 Uiso 1 1 calc R U . . .
C58 C 1.0380(3) 0.58001(18) 0.4179(2) 0.0625(9) Uani 1 1 d . . . . .
H58A H 1.058634 0.522914 0.415400 0.075 Uiso 1 1 calc R U . . .
H58B H 0.987398 0.583696 0.468782 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1081(3) 0.7636(2) 0.7229(2) 0.0628(9) Uani 1 1 d . . . . .
H28 H 0.032900 0.765066 0.730983 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2719(3) 0.7762(2) 0.9034(2) 0.0621(8) Uani 1 1 d . . . . .
C29 C 0.1770(3) 0.7412(2) 0.6568(2) 0.0585(8) Uani 1 1 d . . . . .
H29 H 0.148715 0.729513 0.617865 0.070 Uiso 1 1 calc R U . . .
C57 C 1.1358(3) 0.6253(2) 0.4105(2) 0.0639(9) Uani 1 1 d . . . . .
H57A H 1.173945 0.598470 0.446805 0.077 Uiso 1 1 calc R U . . .
H57B H 1.184623 0.626785 0.358248 0.077 Uiso 1 1 calc R U . . .
C56 C 1.1949(3) 0.7493(2) 0.4234(2) 0.0645(9) Uani 1 1 d . . . . .
H56A H 1.244083 0.755930 0.370992 0.077 Uiso 1 1 calc R U . . .
H56B H 1.234210 0.720408 0.458077 0.077 Uiso 1 1 calc R U . . .
C55 C 1.1583(3) 0.8282(2) 0.4463(2) 0.0638(9) Uani 1 1 d . . . . .
H55A H 1.105153 0.821410 0.497143 0.077 Uiso 1 1 calc R U . . .
H55B H 1.219637 0.857255 0.449746 0.077 Uiso 1 1 calc R U . . .
C70 C 1.0426(3) 0.58084(19) 0.2872(2) 0.0640(9) Uani 1 1 d . . . . .
H70A H 1.025962 0.524342 0.288344 0.077 Uiso 1 1 calc R U . . .
H70B H 1.120199 0.583369 0.281059 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7099(4) 0.4547(2) 0.8511(2) 0.0724(11) Uani 1 1 d . . . . .
H11 H 0.723894 0.435672 0.898373 0.087 Uiso 1 1 calc R U . . .
C63 C 0.7978(3) 0.61716(19) 0.4460(2) 0.0623(9) Uani 1 1 d . . . . .
H63A H 0.727744 0.590859 0.462643 0.075 Uiso 1 1 calc R U . . .
H63B H 0.826178 0.613140 0.490536 0.075 Uiso 1 1 calc R U . . .
C67 C 1.0905(4) 0.8366(2) 0.1393(2) 0.0702(10) Uani 1 1 d . . . . .
H67A H 1.162180 0.830931 0.147708 0.084 Uiso 1 1 calc R U . . .
H67B H 1.097535 0.867256 0.088210 0.084 Uiso 1 1 calc R U . . .
C64 C 0.8734(3) 0.57665(19) 0.3848(2) 0.0653(9) Uani 1 1 d . . . . .
H64A H 0.876121 0.518711 0.403345 0.078 Uiso 1 1 calc R U . . .
H64B H 0.845153 0.583117 0.340091 0.078 Uiso 1 1 calc R U . . .
C65 C 0.9680(3) 1.0006(2) 0.2459(2) 0.0647(9) Uani 1 1 d . . . . .
H65A H 0.984742 1.058184 0.235844 0.078 Uiso 1 1 calc R U . . .
H65B H 0.897805 0.995334 0.237120 0.078 Uiso 1 1 calc R U . . .
C69 C 1.0174(3) 0.6303(2) 0.2194(2) 0.0657(9) Uani 1 1 d . . . . .
H69A H 1.053802 0.606748 0.172519 0.079 Uiso 1 1 calc R U . . .
H69B H 0.939428 0.631314 0.226223 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6618(3) 0.4049(2) 0.8183(2) 0.0692(10) Uani 1 1 d . . . . .
C66 C 1.0523(3) 0.9568(2) 0.1904(2) 0.0673(9) Uani 1 1 d . . . . .
H66A H 1.062080 0.984478 0.137862 0.081 Uiso 1 1 calc R U . . .
H66B H 1.121394 0.956249 0.202385 0.081 Uiso 1 1 calc R U . . .
C33 C 0.3902(3) 0.9143(2) 0.8602(2) 0.0694(10) Uani 1 1 d . . . . .
H33 H 0.429501 0.962281 0.845742 0.083 Uiso 1 1 calc R U . . .
C46 C 0.3313(3) 0.5684(2) 0.6184(3) 0.0754(11) Uani 1 1 d . . . . .
H46A H 0.358853 0.572042 0.661651 0.113 Uiso 1 1 calc R U . . .
H46B H 0.354157 0.517173 0.599556 0.113 Uiso 1 1 calc R U . . .
H46C H 0.252979 0.572054 0.634909 0.113 Uiso 1 1 calc R U . . .
C23 C 0.7483(4) 0.8255(2) 0.8466(2) 0.0718(10) Uani 1 1 d . . . . .
H23A H 0.689387 0.790081 0.875484 0.108 Uiso 1 1 calc R U . . .
H23B H 0.772091 0.852512 0.881878 0.108 Uiso 1 1 calc R U . . .
H23C H 0.807870 0.793809 0.818404 0.108 Uiso 1 1 calc R U . . .
C68 C 1.0478(4) 0.7562(2) 0.1434(2) 0.0731(11) Uani 1 1 d . . . . .
H68A H 0.972773 0.761360 0.141506 0.088 Uiso 1 1 calc R U . . .
H68B H 1.090522 0.729955 0.099644 0.088 Uiso 1 1 calc R U . . .
C38 C 0.2025(3) 0.7033(3) 0.9306(2) 0.0760(11) Uani 1 1 d . . . . .
H38A H 0.128315 0.719978 0.953307 0.114 Uiso 1 1 calc R U . . .
H38B H 0.227993 0.667355 0.968744 0.114 Uiso 1 1 calc R U . . .
H38C H 0.206193 0.675268 0.887254 0.114 Uiso 1 1 calc R U . . .
C24 C 0.6187(4) 1.1065(2) 0.7832(2) 0.0745(11) Uani 1 1 d . . . . .
H24A H 0.678978 1.128231 0.794607 0.112 Uiso 1 1 calc R U . . .
H24B H 0.556268 1.103744 0.828247 0.112 Uiso 1 1 calc R U . . .
H24C H 0.601642 1.141211 0.740671 0.112 Uiso 1 1 calc R U . . .
C34 C 0.3679(4) 0.8769(3) 0.9353(3) 0.0819(12) Uani 1 1 d . . . . .
C35 C 0.3075(4) 0.8084(3) 0.9555(2) 0.0756(11) Uani 1 1 d . . . . .
H35 H 0.290104 0.782894 1.006790 0.091 Uiso 1 1 calc R U . . .
C15 C 0.7956(5) 0.5836(3) 0.8515(3) 0.0915(16) Uani 1 1 d . . . . .
H15A H 0.869678 0.590540 0.819770 0.137 Uiso 1 1 calc R U . . .
H15B H 0.794816 0.557334 0.902554 0.137 Uiso 1 1 calc R U . . .
H15C H 0.759396 0.636095 0.855154 0.137 Uiso 1 1 calc R U . . .
C47 C 0.5419(3) 0.6631(3) 0.3481(3) 0.0843(13) Uani 1 1 d . . . . .
H47A H 0.525666 0.702793 0.308353 0.126 Uiso 1 1 calc R U . . .
H47B H 0.526343 0.609543 0.340653 0.126 Uiso 1 1 calc R U . . .
H47C H 0.617641 0.665500 0.345291 0.126 Uiso 1 1 calc R U . . .
C14 C 0.6338(5) 0.3201(3) 0.8563(3) 0.0983(16) Uani 1 1 d . . . . .
H14A H 0.565972 0.320759 0.896632 0.147 Uiso 1 1 calc R U . . .
H14B H 0.690470 0.297077 0.878527 0.147 Uiso 1 1 calc R U . . .
H14C H 0.627005 0.287792 0.818411 0.147 Uiso 1 1 calc R U . . .
C39 C 0.4085(6) 0.9117(4) 0.9915(3) 0.130(3) Uani 1 1 d . . . . .
H39A H 0.485167 0.921437 0.969935 0.195 Uiso 1 1 calc R U . . .
H39B H 0.396595 0.874031 1.038769 0.195 Uiso 1 1 calc R U . . .
H39C H 0.370224 0.962220 1.002397 0.195 Uiso 1 1 calc R U . . .
O8 O 0.7772(6) 0.7536(5) 1.1169(4) 0.115(2) Uani 0.5 1 d D U P . .
C52 C 0.2666(12) 0.5388(9) 0.8086(9) 0.127(3) Uani 0.5 1 d D U P A 1
H52A H 0.264436 0.581809 0.767162 0.191 Uiso 0.5 1 calc R U P A 1
H52B H 0.207498 0.546593 0.853905 0.191 Uiso 0.5 1 calc R U P A 1
H52C H 0.259583 0.487117 0.792894 0.191 Uiso 0.5 1 calc R U P A 1
C50A C 0.498090 0.618470 0.853420 0.087 Uani 0.5 1 d D U P B 2
H50A H 0.549509 0.573795 0.837022 0.104 Uiso 0.5 1 calc R U P B 2
C50 C 0.500670 0.621370 0.860060 0.084 Uani 0.5 1 d D U P A 1
H50 H 0.548531 0.578589 0.835326 0.101 Uiso 0.5 1 calc R U P A 1
O1 O 0.3926(8) 0.6020(12) 0.8681(9) 0.1057(16) Uani 0.5 1 d D U P A 1
O1A O 0.3902(8) 0.6062(12) 0.8526(9) 0.1057(16) Uani 0.5 1 d D U P B 2
C49 C 0.5228(8) 0.6258(7) 0.9353(5) 0.0935(17) Uani 0.5 1 d D U P A 1
H49A H 0.599400 0.633070 0.926521 0.140 Uiso 0.5 1 calc R U P A 1
H49B H 0.500835 0.576060 0.969889 0.140 Uiso 0.5 1 calc R U P A 1
H49C H 0.482408 0.671045 0.958218 0.140 Uiso 0.5 1 calc R U P A 1
C49A C 0.4777(9) 0.6305(8) 0.9403(6) 0.0928(17) Uani 0.5 1 d . U P B 2
H49D H 0.538725 0.657485 0.945545 0.139 Uiso 0.5 1 calc R U P B 2
H49E H 0.469241 0.578298 0.972272 0.139 Uiso 0.5 1 calc R U P B 2
H49F H 0.412636 0.663281 0.956336 0.139 Uiso 0.5 1 calc R U P B 2
C71 C 0.7191(10) 0.8327(9) 1.2141(6) 0.122(4) Uani 0.5 1 d D U P . .
H71A H 0.755104 0.883163 1.190783 0.183 Uiso 0.5 1 calc R U P . .
H71B H 0.768268 0.795328 1.233890 0.183 Uiso 0.5 1 calc R U P . .
H71C H 0.656026 0.842723 1.256064 0.183 Uiso 0.5 1 calc R U P . .
C72 C 0.6849(8) 0.7970(8) 1.1552(6) 0.124(3) Uani 0.5 1 d D U P . .
H72A H 0.624187 0.760863 1.179754 0.149 Uiso 0.5 1 calc R U P . .
H72B H 0.663416 0.839500 1.119116 0.149 Uiso 0.5 1 calc R U P . .
C73 C 0.7580(11) 0.7096(9) 1.0622(7) 0.137(4) Uani 0.5 1 d D U P . .
H73A H 0.727160 0.745768 1.026254 0.164 Uiso 0.5 1 calc R U P . .
H73B H 0.706296 0.666977 1.088373 0.164 Uiso 0.5 1 calc R U P . .
C74 C 0.8613(12) 0.6732(11) 1.0192(10) 0.182(6) Uani 0.5 1 d D U P . .
H74A H 0.906300 0.715297 0.984672 0.273 Uiso 0.5 1 calc R U P . .
H74B H 0.846451 0.634247 0.989646 0.273 Uiso 0.5 1 calc R U P . .
H74C H 0.898572 0.646243 1.055324 0.273 Uiso 0.5 1 calc R U P . .
C51 C 0.3748(13) 0.5401(16) 0.8276(14) 0.121(2) Uani 0.5 1 d D U P A 1
H51A H 0.383999 0.487943 0.857774 0.145 Uiso 0.5 1 calc R U P A 1
H51B H 0.432488 0.543117 0.778865 0.145 Uiso 0.5 1 calc R U P A 1
C51A C 0.3872(13) 0.5391(16) 0.8144(14) 0.120(2) Uani 0.5 1 d D U P B 2
H51C H 0.444094 0.515119 0.779195 0.144 Uiso 0.5 1 calc R U P B 2
C52A C 0.2688(11) 0.5156(9) 0.8444(10) 0.132(3) Uani 0.5 1 d D U P B 2
H52D H 0.227046 0.556989 0.872844 0.198 Uiso 0.5 1 calc R U P B 2
H52E H 0.262480 0.464433 0.878133 0.198 Uiso 0.5 1 calc R U P B 2
H52F H 0.241542 0.510348 0.801401 0.198 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C1 As1 As2 88.87(8) . . ?
C1 As1 C50A 106.69(8) . . ?
C1 As1 C50 107.18(8) . . ?
C50A As1 As2 102.314(15) . . ?
C50 As1 As2 106.490(15) . . ?
C25 As2 As1 108.03(9) . . ?
O3 K003 O5 97.05(7) . . ?
O3 K003 O7 95.37(7) . . ?
O3 K003 N1 119.01(7) . . ?
O3 K003 N2 60.79(7) . . ?
O4 K003 O3 120.87(6) . . ?
O4 K003 O5 60.71(6) . . ?
O4 K003 O2 96.01(6) . . ?
O4 K003 O6 100.72(7) . . ?
O4 K003 O7 139.37(7) . . ?
O4 K003 N1 59.86(7) . . ?
O4 K003 N2 120.15(7) . . ?
O5 K003 O7 100.01(7) . . ?
O5 K003 N1 120.08(7) . . ?
O5 K003 N2 59.96(7) . . ?
O2 K003 O3 59.91(6) . . ?
O2 K003 O5 134.50(7) . . ?
O2 K003 O7 119.44(7) . . ?
O2 K003 N1 59.57(7) . . ?
O2 K003 N2 120.24(7) . . ?
O6 K003 O3 131.49(7) . . ?
O6 K003 O5 126.39(7) . . ?
O6 K003 O2 94.36(7) . . ?
O6 K003 O7 60.21(7) . . ?
O6 K003 N1 60.31(7) . . ?
O6 K003 N2 119.85(7) . . ?
O7 K003 N1 120.11(7) . . ?
O7 K003 N2 60.03(7) . . ?
N2 K003 N1 179.79(8) . . ?
C57 O3 K003 115.77(19) . . ?
C57 O3 C56 111.4(3) . . ?
C56 O3 K003 112.76(19) . . ?
C61 O4 K003 114.29(16) . . ?
C60 O4 K003 115.14(18) . . ?
C60 O4 C61 110.8(2) . . ?
C62 O5 K003 112.24(16) . . ?
C63 O5 K003 118.2(2) . . ?
C63 O5 C62 110.7(3) . . ?
C54 O2 K003 115.83(18) . . ?
C55 O2 K003 115.58(18) . . ?
C55 O2 C54 111.4(3) . . ?
C67 O6 K003 113.0(2) . . ?
C66 O6 K003 115.9(2) . . ?
C66 O6 C67 111.3(3) . . ?
C69 O7 K003 116.0(2) . . ?
C68 O7 K003 114.27(18) . . ?
C68 O7 C69 111.7(3) . . ?
C59 N1 K003 109.06(18) . . ?
C53 N1 K003 109.67(19) . . ?
C53 N1 C59 109.7(3) . . ?
C53 N1 C65 110.4(3) . . ?
C65 N1 K003 107.81(18) . . ?
C65 N1 C59 110.2(3) . . ?
C58 N2 K003 107.29(18) . . ?
C58 N2 C70 110.2(3) . . ?
C58 N2 C64 110.7(3) . . ?
C70 N2 K003 109.78(19) . . ?
C70 N2 C64 110.0(3) . . ?
C64 N2 K003 108.93(19) . . ?
C30 C25 As2 112.5(2) . . ?
C30 C25 C26 116.9(3) . . ?
C26 C25 As2 130.6(2) . . ?
C6 C1 As1 114.85(19) . . ?
C6 C1 C2 117.0(3) . . ?
C2 C1 As1 128.0(2) . . ?
C40 C45 C48 120.1(3) . . ?
C44 C45 C40 119.7(3) . . ?
C44 C45 C48 120.2(3) . . ?
C8 C7 C2 121.3(3) . . ?
C8 C7 C12 119.5(3) . . ?
C12 C7 C2 119.1(3) . . ?
C1 C6 C16 123.5(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C16 115.6(3) . . ?
C1 C2 C7 124.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C7 115.0(3) . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C13 122.1(3) . . ?
C9 C8 C13 119.0(3) . . ?
C45 C40 C30 119.7(3) . . ?
C45 C40 C41 118.9(3) . . ?
C41 C40 C30 121.3(3) . . ?
C25 C30 C40 121.7(3) . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 C40 117.1(3) . . ?
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 . . ?
O5 C62 H62A 110.2 . . ?
O5 C62 H62B 110.2 . . ?
O5 C62 C61 107.6(3) . . ?
H62A C62 H62B 108.5 . . ?
C61 C62 H62A 110.2 . . ?
C61 C62 H62B 110.2 . . ?
C17 C16 C6 120.5(3) . . ?
C17 C16 C21 119.6(3) . . ?
C21 C16 C6 119.5(3) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 C22 121.4(3) . . ?
C18 C17 C22 119.3(3) . . ?
C25 C26 C31 123.4(3) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 C31 116.7(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 120.9 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C45 C44 H44 119.2 . . ?
C45 C44 C43 121.6(4) . . ?
C43 C44 H44 119.2 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 H9 118.7 . . ?
C16 C21 C23 121.7(3) . . ?
C20 C21 C16 118.8(3) . . ?
C20 C21 C23 119.5(3) . . ?
C18 C19 C24 120.5(3) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C24 120.8(3) . . ?
C40 C41 C46 119.7(4) . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 C46 120.5(3) . . ?
O4 C61 C62 109.7(2) . . ?
O4 C61 H61A 109.7 . . ?
O4 C61 H61B 109.7 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
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 . . ?
N1 C59 H59A 108.9 . . ?
N1 C59 H59B 108.9 . . ?
N1 C59 C60 113.3(3) . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
O4 C60 C59 108.7(3) . . ?
O4 C60 H60A 110.0 . . ?
O4 C60 H60B 110.0 . . ?
C59 C60 H60A 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.3 . . ?
C31 C32 C37 121.1(3) . . ?
C33 C32 C37 119.9(3) . . ?
C33 C32 C31 119.1(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 119.0 . . ?
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 . . ?
C32 C31 C26 118.4(3) . . ?
C36 C31 C26 122.0(3) . . ?
C36 C31 C32 119.3(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C12 C15 120.4(4) . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 C15 119.5(4) . . ?
C44 C43 C47 120.4(4) . . ?
C42 C43 C44 118.1(3) . . ?
C42 C43 C47 121.4(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(3) . . ?
C28 C27 H27 118.8 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
N1 C53 H53A 108.9 . . ?
N1 C53 H53B 108.9 . . ?
N1 C53 C54 113.6(3) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
O2 C54 C53 109.2(3) . . ?
O2 C54 H54A 109.9 . . ?
O2 C54 H54B 109.8 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
N2 C58 H58A 108.5 . . ?
N2 C58 H58B 108.5 . . ?
N2 C58 C57 115.0(3) . . ?
H58A C58 H58B 107.5 . . ?
C57 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.1(3) . . ?
C29 C28 H28 120.9 . . ?
C31 C36 C38 121.4(4) . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 C38 118.8(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
O3 C57 C58 109.0(3) . . ?
O3 C57 H57A 109.9 . . ?
O3 C57 H57B 109.9 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O3 C56 H56A 109.8 . . ?
O3 C56 H56B 109.8 . . ?
O3 C56 C55 109.5(3) . . ?
H56A C56 H56B 108.2 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
O2 C55 C56 110.0(3) . . ?
O2 C55 H55A 109.7 . . ?
O2 C55 H55B 109.7 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
N2 C70 H70A 108.9 . . ?
N2 C70 H70B 108.9 . . ?
N2 C70 C69 113.4(3) . . ?
H70A C70 H70B 107.7 . . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
O5 C63 H63A 109.9 . . ?
O5 C63 H63B 109.9 . . ?
O5 C63 C64 109.0(3) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
O6 C67 H67A 109.9 . . ?
O6 C67 H67B 109.9 . . ?
O6 C67 C68 109.2(3) . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 H67A 109.9 . . ?
C68 C67 H67B 109.9 . . ?
N2 C64 C63 114.1(3) . . ?
N2 C64 H64A 108.7 . . ?
N2 C64 H64B 108.7 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
N1 C65 H65A 109.0 . . ?
N1 C65 H65B 109.0 . . ?
N1 C65 C66 113.1(3) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
O7 C69 C70 108.6(3) . . ?
O7 C69 H69A 110.0 . . ?
O7 C69 H69B 110.0 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.3 . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 C14 121.6(4) . . ?
C11 C10 C14 120.5(4) . . ?
O6 C66 C65 109.1(3) . . ?
O6 C66 H66A 109.9 . . ?
O6 C66 H66B 109.9 . . ?
C65 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.7(4) . . ?
C34 C33 H33 119.2 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C68 C67 108.6(3) . . ?
O7 C68 H68A 110.0 . . ?
O7 C68 H68B 110.0 . . ?
C67 C68 H68A 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C34 C39 119.7(5) . . ?
C35 C34 C33 118.0(4) . . ?
C35 C34 C39 122.3(5) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 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 . . ?
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 . . ?
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 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C72 O8 C73 113.2(9) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
As1 C50A H50A 114.3 . . ?
O1A C50A As1 107.0(7) . . ?
O1A C50A H50A 114.3 . . ?
O1A C50A C49A 100.4(8) . . ?
C49A C50A As1 105.3(5) . . ?
C49A C50A H50A 114.3 . . ?
As1 C50 H50 107.9 . . ?
O1 C50 As1 111.6(7) . . ?
O1 C50 H50 107.9 . . ?
O1 C50 C49 113.6(8) . . ?
C49 C50 As1 107.8(5) . . ?
C49 C50 H50 107.9 . . ?
C50 O1 C51 118.1(12) . . ?
C51A O1A C50A 110.4(13) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50A C49A H49D 109.5 . . ?
C50A C49A H49E 109.5 . . ?
C50A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O8 C72 C71 104.8(8) . . ?
O8 C72 H72A 110.8 . . ?
O8 C72 H72B 110.8 . . ?
C71 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?
O8 C73 H73A 109.8 . . ?
O8 C73 H73B 109.8 . . ?
O8 C73 C74 109.5(10) . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C52 C51 H51A 107.5 . . ?
C52 C51 H51B 107.5 . . ?
O1 C51 C52 119.4(16) . . ?
O1 C51 H51A 107.5 . . ?
O1 C51 H51B 107.5 . . ?
H51A C51 H51B 107.0 . . ?
O1A C51A H51C 128.5 . . ?
O1A C51A C52A 103.0(13) . . ?
C52A C51A H51C 128.5 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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 2.4295(4) . ?
As1 C1 2.000(3) . ?
As1 C50A 2.0568(3) . ?
As1 C50 2.0568(3) . ?
As2 C25 1.955(3) . ?
K003 O3 2.829(2) . ?
K003 O4 2.7992(19) . ?
K003 O5 2.829(2) . ?
K003 O2 2.826(2) . ?
K003 O6 2.824(2) . ?
K003 O7 2.830(2) . ?
K003 N1 3.053(2) . ?
K003 N2 3.027(2) . ?
O3 C57 1.419(4) . ?
O3 C56 1.427(4) . ?
O4 C61 1.434(4) . ?
O4 C60 1.419(4) . ?
O5 C62 1.435(4) . ?
O5 C63 1.424(4) . ?
O2 C54 1.415(4) . ?
O2 C55 1.410(4) . ?
O6 C67 1.421(4) . ?
O6 C66 1.411(4) . ?
O7 C69 1.424(4) . ?
O7 C68 1.421(4) . ?
N1 C59 1.470(4) . ?
N1 C53 1.466(4) . ?
N1 C65 1.467(5) . ?
N2 C58 1.455(4) . ?
N2 C70 1.473(4) . ?
N2 C64 1.475(5) . ?
C25 C30 1.413(4) . ?
C25 C26 1.426(4) . ?
C1 C6 1.412(4) . ?
C1 C2 1.415(4) . ?
C45 C40 1.403(5) . ?
C45 C48 1.512(4) . ?
C45 C44 1.380(5) . ?
C7 C2 1.506(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.402(5) . ?
C6 C16 1.513(4) . ?
C6 C5 1.397(4) . ?
C2 C3 1.399(4) . ?
C8 C9 1.399(4) . ?
C8 C13 1.490(5) . ?
C40 C30 1.496(5) . ?
C40 C41 1.406(4) . ?
C30 C29 1.396(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.483(5) . ?
C16 C17 1.398(5) . ?
C16 C21 1.408(4) . ?
C17 C18 1.402(4) . ?
C17 C22 1.501(4) . ?
C26 C31 1.503(5) . ?
C26 C27 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C5 H5 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.402(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C21 C20 1.400(4) . ?
C21 C23 1.502(5) . ?
C19 C20 1.376(5) . ?
C19 C24 1.526(4) . ?
C41 C42 1.389(6) . ?
C41 C46 1.513(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.499(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C32 C37 1.494(5) . ?
C32 C31 1.413(5) . ?
C32 C33 1.385(5) . ?
C20 H20 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 C36 1.395(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 C11 1.401(6) . ?
C12 C15 1.513(6) . ?
C43 C42 1.373(6) . ?
C43 C47 1.510(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(6) . ?
C42 H42 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.498(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.495(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C36 C38 1.514(6) . ?
C36 C35 1.377(6) . ?
C29 H29 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.470(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.507(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.491(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.486(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.511(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C10 C14 1.516(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.394(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 C35 1.386(7) . ?
C34 C39 1.503(7) . ?
C35 H35 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O8 C72 1.4294(10) . ?
O8 C73 1.4301(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.557(10) . ?
C50A H50A 1.0000 . ?
C50A O1A 1.443(8) . ?
C50A C49A 1.595(12) . ?
C50 H50 1.0000 . ?
C50 O1 1.432(8) . ?
C50 C49 1.517(8) . ?
O1 C51 1.444(9) . ?
O1A C51A 1.435(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.508(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.500(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A H51C 0.9500 . ?
C51A C52A 1.542(9) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 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 C1 C6 C16 14.3(4) . . . . ?
As1 C1 C6 C5 -168.4(2) . . . . ?
As1 C1 C2 C7 -16.2(4) . . . . ?
As1 C1 C2 C3 168.7(2) . . . . ?
As1 C50A O1A C51A 116.5(14) . . . . ?
As1 C50 O1 C51 105.7(16) . . . . ?
As2 C25 C30 C40 -9.8(4) . . . . ?
As2 C25 C30 C29 172.6(2) . . . . ?
As2 C25 C26 C31 12.2(5) . . . . ?
As2 C25 C26 C27 -172.0(2) . . . . ?
K003 O3 C57 C58 -52.1(3) . . . . ?
K003 O3 C56 C55 52.7(3) . . . . ?
K003 O4 C61 C62 47.2(3) . . . . ?
K003 O4 C60 C59 -60.4(3) . . . . ?
K003 O5 C62 C61 53.6(3) . . . . ?
K003 O5 C63 C64 -50.1(3) . . . . ?
K003 O2 C54 C53 -57.9(3) . . . . ?
K003 O2 C55 C56 44.1(3) . . . . ?
K003 O6 C67 C68 52.3(4) . . . . ?
K003 O6 C66 C65 -55.4(4) . . . . ?
K003 O7 C69 C70 -56.0(3) . . . . ?
K003 O7 C68 C67 48.0(4) . . . . ?
K003 N1 C59 C60 -36.9(3) . . . . ?
K003 N1 C53 C54 -37.7(3) . . . . ?
K003 N1 C65 C66 -43.1(4) . . . . ?
K003 N2 C58 C57 -44.3(3) . . . . ?
K003 N2 C70 C69 -40.1(4) . . . . ?
K003 N2 C64 C63 -43.9(4) . . . . ?
O3 C56 C55 O2 -65.3(4) . . . . ?
O5 C62 C61 O4 -68.2(3) . . . . ?
O5 C63 C64 N2 64.2(4) . . . . ?
O6 C67 C68 O7 -67.9(4) . . . . ?
N1 C59 C60 O4 66.1(4) . . . . ?
N1 C53 C54 O2 65.0(4) . . . . ?
N1 C65 C66 O6 68.3(4) . . . . ?
N2 C58 C57 O3 67.6(4) . . . . ?
N2 C70 C69 O7 65.4(4) . . . . ?
C25 C30 C29 C28 1.5(5) . . . . ?
C25 C26 C31 C32 66.7(4) . . . . ?
C25 C26 C31 C36 -118.7(3) . . . . ?
C25 C26 C27 C28 -2.4(5) . . . . ?
C1 C6 C16 C17 -114.5(3) . . . . ?
C1 C6 C16 C21 73.2(4) . . . . ?
C1 C6 C5 C4 -2.5(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C45 C40 C30 C25 -85.6(4) . . . . ?
C45 C40 C30 C29 92.1(3) . . . . ?
C45 C40 C41 C42 0.1(4) . . . . ?
C45 C40 C41 C46 178.9(3) . . . . ?
C45 C44 C43 C42 2.1(5) . . . . ?
C45 C44 C43 C47 -175.9(3) . . . . ?
C7 C2 C3 C4 -174.9(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C7 C12 C11 C10 1.3(6) . . . . ?
C6 C1 C2 C7 169.0(3) . . . . ?
C6 C1 C2 C3 -6.1(4) . . . . ?
C6 C16 C17 C18 -173.5(3) . . . . ?
C6 C16 C17 C22 7.5(5) . . . . ?
C6 C16 C21 C20 173.8(3) . . . . ?
C6 C16 C21 C23 -5.5(5) . . . . ?
C2 C1 C6 C16 -170.3(3) . . . . ?
C2 C1 C6 C5 7.0(4) . . . . ?
C2 C7 C8 C9 177.3(3) . . . . ?
C2 C7 C8 C13 -2.7(5) . . . . ?
C2 C7 C12 C11 -177.8(3) . . . . ?
C2 C7 C12 C15 0.4(5) . . . . ?
C2 C3 C4 C5 4.0(5) . . . . ?
C8 C7 C2 C1 103.8(4) . . . . ?
C8 C7 C2 C3 -80.8(4) . . . . ?
C8 C7 C12 C11 -2.8(5) . . . . ?
C8 C7 C12 C15 175.3(3) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C14 -179.1(4) . . . . ?
C40 C45 C44 C43 -2.9(4) . . . . ?
C40 C30 C29 C28 -176.1(3) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C30 C25 C26 C31 -169.2(3) . . . . ?
C30 C25 C26 C27 6.7(4) . . . . ?
C30 C40 C41 C42 176.9(3) . . . . ?
C30 C40 C41 C46 -4.2(4) . . . . ?
C48 C45 C40 C30 5.9(4) . . . . ?
C48 C45 C40 C41 -177.2(3) . . . . ?
C48 C45 C44 C43 176.0(3) . . . . ?
C62 O5 C63 C64 178.5(3) . . . . ?
C16 C6 C5 C4 175.0(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C16 C21 C20 C19 -0.6(5) . . . . ?
C17 C16 C21 C20 1.4(5) . . . . ?
C17 C16 C21 C23 -177.9(3) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C17 C18 C19 C24 179.4(3) . . . . ?
C26 C25 C30 C40 171.3(3) . . . . ?
C26 C25 C30 C29 -6.3(4) . . . . ?
C26 C31 C36 C38 0.0(5) . . . . ?
C26 C31 C36 C35 -179.3(3) . . . . ?
C26 C27 C28 C29 -2.5(5) . . . . ?
C3 C4 C5 C6 -3.1(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C5 C6 C16 C17 68.1(4) . . . . ?
C5 C6 C16 C21 -104.3(4) . . . . ?
C44 C45 C40 C30 -175.2(3) . . . . ?
C44 C45 C40 C41 1.8(4) . . . . ?
C44 C43 C42 C41 -0.2(5) . . . . ?
C21 C16 C17 C18 -1.1(5) . . . . ?
C21 C16 C17 C22 179.8(3) . . . . ?
C41 C40 C30 C25 97.6(3) . . . . ?
C41 C40 C30 C29 -84.7(4) . . . . ?
C61 O4 C60 C59 168.0(3) . . . . ?
C13 C8 C9 C10 179.4(3) . . . . ?
C59 N1 C53 C54 82.0(3) . . . . ?
C59 N1 C65 C66 -162.0(3) . . . . ?
C60 O4 C61 C62 179.2(2) . . . . ?
C32 C31 C36 C38 174.7(3) . . . . ?
C32 C31 C36 C35 -4.7(5) . . . . ?
C32 C33 C34 C35 -2.1(7) . . . . ?
C32 C33 C34 C39 178.4(5) . . . . ?
C37 C32 C31 C26 -1.3(4) . . . . ?
C37 C32 C31 C36 -176.1(3) . . . . ?
C37 C32 C33 C34 179.5(4) . . . . ?
C31 C26 C27 C28 173.7(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C31 C36 C35 C34 1.9(6) . . . . ?
C22 C17 C18 C19 179.1(3) . . . . ?
C12 C7 C2 C1 -81.3(4) . . . . ?
C12 C7 C2 C3 94.0(4) . . . . ?
C12 C7 C8 C9 2.4(5) . . . . ?
C12 C7 C8 C13 -177.6(3) . . . . ?
C12 C11 C10 C9 0.6(6) . . . . ?
C12 C11 C10 C14 178.7(4) . . . . ?
C27 C26 C31 C32 -109.3(3) . . . . ?
C27 C26 C31 C36 65.4(4) . . . . ?
C27 C28 C29 C30 3.0(5) . . . . ?
C53 N1 C59 C60 -157.0(3) . . . . ?
C53 N1 C65 C66 76.7(4) . . . . ?
C54 O2 C55 C56 179.1(3) . . . . ?
C58 N2 C70 C69 -158.0(3) . . . . ?
C58 N2 C64 C63 73.8(4) . . . . ?
C57 O3 C56 C55 -175.2(3) . . . . ?
C56 O3 C57 C58 177.3(3) . . . . ?
C55 O2 C54 C53 167.3(3) . . . . ?
C70 N2 C58 C57 75.2(4) . . . . ?
C70 N2 C64 C63 -164.2(3) . . . . ?
C63 O5 C62 C61 -172.0(3) . . . . ?
C67 O6 C66 C65 173.7(3) . . . . ?
C64 N2 C58 C57 -163.0(3) . . . . ?
C64 N2 C70 C69 79.8(4) . . . . ?
C65 N1 C59 C60 81.3(3) . . . . ?
C65 N1 C53 C54 -156.4(3) . . . . ?
C69 O7 C68 C67 -177.7(3) . . . . ?
C66 O6 C67 C68 -175.3(3) . . . . ?
C33 C32 C31 C26 178.9(3) . . . . ?
C33 C32 C31 C36 4.1(5) . . . . ?
C33 C34 C35 C36 1.5(7) . . . . ?
C46 C41 C42 C43 -179.6(3) . . . . ?
C23 C21 C20 C19 178.8(4) . . . . ?
C68 O7 C69 C70 170.6(3) . . . . ?
C38 C36 C35 C34 -177.5(4) . . . . ?
C24 C19 C20 C21 -179.1(4) . . . . ?
C15 C12 C11 C10 -176.9(4) . . . . ?
C47 C43 C42 C41 177.7(3) . . . . ?
C39 C34 C35 C36 -179.0(5) . . . . ?
C50A O1A C51A C52A 159.5(15) . . . . ?
C50 O1 C51 C52 -156.6(17) . . . . ?
C49 C50 O1 C51 -132.1(16) . . . . ?
C49A C50A O1A C51A -133.8(14) . . . . ?
C72 O8 C73 C74 174.1(13) . . . . ?
C73 O8 C72 C71 175.3(11) . . . . ?
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 0.000 0.000 0.000 234.3 41.8 ?
2 0.000 0.500 0.000 156.6 15.4 ?
3 0.344 0.481 -0.011 7.1 0.3 ?
4 0.656 0.519 0.011 7.1 0.3 ?
