#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/72/7017240.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_7017240
loop_
_publ_author_name
'Fontenot, Sean A.'
'Cangelosi, Virginia M.'
'Pitt, Melanie A. W.'
'Sather, Aaron C.'
'Zakharov, Lev N.'
'Berryman, Orion B.'
'Johnson, Darren W.'
_publ_section_title
;
 Design, synthesis and characterization of self-assembled As(2)L(3) and
 Sb(2)L(3) cryptands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12125
_journal_page_last               12131
_journal_paper_doi               10.1039/c1dt10817d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C54 H42 As2 S6'
_chemical_formula_weight         1033.08
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 125.192(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.660(7)
_cell_length_b                   10.399(3)
_cell_length_c                   20.779(6)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      2.17
_cell_volume                     4708(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.1695
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9193
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0225P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                2550
_reflns_number_total             4993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10817d.txt
_cod_data_source_block           ob171
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7017240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
As1 As 0.70123(3) 0.91499(7) 0.80965(4) 0.0332(2) Uani 1 1 d .
S1 S 0.69344(9) 0.87632(18) 0.69784(11) 0.0412(5) Uani 1 1 d .
S2 S 0.76839(9) 1.0762(2) 0.84514(12) 0.0443(5) Uani 1 1 d .
S3 S 0.77332(8) 0.76532(19) 0.88295(11) 0.0402(5) Uani 1 1 d .
C1 C 0.6399(3) 1.0066(7) 0.6398(4) 0.040(2) Uani 1 1 d .
H1A H 0.6587 1.0890 0.6671 0.048 Uiso 1 1 calc R
H1B H 0.6341 1.0101 0.5882 0.048 Uiso 1 1 calc R
C2 C 0.5776(3) 0.9948(7) 0.6254(4) 0.0353(18) Uani 1 1 d .
C3 C 0.5395(3) 0.8894(7) 0.5805(4) 0.043(2) Uani 1 1 d .
H3A H 0.5544 0.8242 0.5636 0.052 Uiso 1 1 calc R
C4 C 0.4815(3) 0.8817(7) 0.5617(4) 0.0389(19) Uani 1 1 d .
H4A H 0.4568 0.8096 0.5328 0.047 Uiso 1 1 calc R
C5 C 0.4569(3) 0.9797(7) 0.5844(4) 0.0314(17) Uani 1 1 d .
C6 C 0.4717(3) 1.1824(6) 0.6509(4) 0.0346(18) Uani 1 1 d .
H6A H 0.4972 1.2530 0.6810 0.041 Uiso 1 1 calc R
C7 C 0.4955(3) 1.0852(7) 0.6300(4) 0.0327(17) Uani 1 1 d .
C8 C 0.5569(3) 1.0883(7) 0.6506(4) 0.0380(18) Uani 1 1 d .
H8A H 0.5835 1.1565 0.6823 0.046 Uiso 1 1 calc R
C9 C 0.7718(3) 1.1486(7) 0.9279(4) 0.043(2) Uani 1 1 d .
H9A H 0.7978 1.0944 0.9753 0.052 Uiso 1 1 calc R
H9B H 0.7913 1.2344 0.9392 0.052 Uiso 1 1 calc R
C10 C 0.7095(3) 1.1629(7) 0.9118(4) 0.0367(19) Uani 1 1 d .
C11 C 0.6711(3) 1.2670(7) 0.8674(4) 0.0360(18) Uani 1 1 d .
H11A H 0.6861 1.3321 0.8504 0.043 Uiso 1 1 calc R
C12 C 0.6135(3) 1.2762(7) 0.8485(4) 0.0383(19) Uani 1 1 d .
H12A H 0.5894 1.3492 0.8197 0.046 Uiso 1 1 calc R
C13 C 0.5876(3) 1.1797(7) 0.8703(4) 0.0322(17) Uani 1 1 d .
C14 C 0.6258(3) 1.0722(7) 0.9148(4) 0.0306(17) Uani 1 1 d .
C15 C 0.6870(3) 1.0695(7) 0.9352(4) 0.0348(18) Uani 1 1 d .
H15A H 0.7130 1.0002 0.9662 0.042 Uiso 1 1 calc R
C16 C 0.6023(3) 0.9768(6) 0.9361(4) 0.0330(18) Uani 1 1 d .
H16A H 0.6278 0.9062 0.9661 0.040 Uiso 1 1 calc R
C17 C 0.7273(3) 0.6200(6) 0.8449(4) 0.0381(19) Uani 1 1 d .
H17A H 0.7184 0.6009 0.7926 0.046 Uiso 1 1 calc R
H17B H 0.7518 0.5476 0.8804 0.046 Uiso 1 1 calc R
C18 C 0.6677(3) 0.6265(6) 0.8369(4) 0.0326(18) Uani 1 1 d .
C19 C 0.6671(3) 0.6342(6) 0.9051(4) 0.0324(18) Uani 1 1 d .
H19A H 0.7050 0.6403 0.9555 0.039 Uiso 1 1 calc R
C20 C 0.6141(3) 0.6330(6) 0.8998(4) 0.0355(18) Uani 1 1 d .
H20A H 0.6156 0.6360 0.9465 0.043 Uiso 1 1 calc R
C21 C 0.5565(3) 0.6273(6) 0.8257(4) 0.0274(16) Uani 1 1 d .
C22 C 0.5551(3) 0.6249(6) 0.7555(4) 0.0277(16) Uani 1 1 d .
C23 C 0.6128(3) 0.6230(6) 0.7645(4) 0.0313(17) Uani 1 1 d .
H23A H 0.6128 0.6191 0.7187 0.038 Uiso 1 1 calc R
C24 C 0.4988(3) 0.6242(6) 0.6820(4) 0.0339(18) Uani 1 1 d .
H24A H 0.4982 0.6215 0.6359 0.041 Uiso 1 1 calc R
C25 C 0.5587(5) 0.4622(11) 0.5502(6) 0.071(3) Uani 1 1 d .
H25A H 0.6001 0.4354 0.5859 0.085 Uiso 1 1 calc R
C26 C 0.5452(5) 0.5623(10) 0.5027(8) 0.073(3) Uani 1 1 d .
H26A H 0.5770 0.6065 0.5041 0.088 Uiso 1 1 calc R
C27 C 0.4867(7) 0.6005(9) 0.4528(6) 0.081(3) Uani 1 1 d .
H27A H 0.4773 0.6724 0.4195 0.097 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
S2 As1 S1 93.11(7) . .
S2 As1 S3 94.92(8) . .
S1 As1 S3 96.32(8) . .
C1 S1 As1 97.0(2) . .
C9 S2 As1 102.4(2) . .
C17 S3 As1 100.5(2) . .
C2 C1 S1 114.9(5) . .
C2 C1 H1A 108.5 . .
S1 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
S1 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C8 C2 C3 120.5(7) . .
C8 C2 C1 120.6(7) . .
C3 C2 C1 118.8(7) . .
C4 C3 C2 119.9(7) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 121.6(7) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C16 C5 C7 118.8(7) 2_656 .
C16 C5 C4 122.9(7) 2_656 .
C7 C5 C4 118.3(6) . .
C13 C6 C7 122.2(7) 2_656 .
C13 C6 H6A 118.9 2_656 .
C7 C6 H6A 118.9 . .
C6 C7 C5 118.8(6) . .
C6 C7 C8 122.6(7) . .
C5 C7 C8 118.5(7) . .
C2 C8 C7 121.0(7) . .
C2 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C10 C9 S2 112.5(5) . .
C10 C9 H9A 109.1 . .
S2 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
S2 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C15 C10 C11 118.5(7) . .
C15 C10 C9 120.4(7) . .
C11 C10 C9 121.0(7) . .
C12 C11 C10 121.3(7) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C11 C12 C13 122.2(7) . .
C11 C12 H12A 118.9 . .
C13 C12 H12A 118.9 . .
C6 C13 C14 118.9(7) 2_656 .
C6 C13 C12 124.0(7) 2_656 .
C14 C13 C12 117.1(6) . .
C16 C14 C15 123.0(7) . .
C16 C14 C13 118.8(6) . .
C15 C14 C13 118.2(7) . .
C10 C15 C14 122.6(7) . .
C10 C15 H15A 118.7 . .
C14 C15 H15A 118.7 . .
C5 C16 C14 122.6(7) 2_656 .
C5 C16 H16A 118.7 2_656 .
C14 C16 H16A 118.7 . .
C18 C17 S3 114.7(5) . .
C18 C17 H17A 108.6 . .
S3 C17 H17A 108.6 . .
C18 C17 H17B 108.6 . .
S3 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C23 C18 C19 118.4(6) . .
C23 C18 C17 121.0(6) . .
C19 C18 C17 120.6(7) . .
C20 C19 C18 121.8(7) . .
C20 C19 H19A 119.1 . .
C18 C19 H19A 119.1 . .
C19 C20 C21 121.1(6) . .
C19 C20 H20A 119.4 . .
C21 C20 H20A 119.4 . .
C24 C21 C20 122.8(6) 2_656 .
C24 C21 C22 118.6(6) 2_656 .
C20 C21 C22 118.7(6) . .
C24 C22 C21 119.6(6) . .
C24 C22 C23 122.5(6) . .
C21 C22 C23 117.9(6) . .
C18 C23 C22 121.9(6) . .
C18 C23 H23A 119.1 . .
C22 C23 H23A 119.1 . .
C21 C24 C22 121.8(6) 2_656 .
C21 C24 H24A 119.1 2_656 .
C22 C24 H24A 119.1 . .
C27 C25 C26 119.5(9) 5_666 .
C27 C25 H25A 120.2 5_666 .
C26 C25 H25A 120.2 . .
C27 C26 C25 120.0(9) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C25 120.5(9) . 5_666
C26 C27 H27A 119.8 . .
C25 C27 H27A 119.8 5_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 S2 2.244(2) .
As1 S1 2.246(2) .
As1 S3 2.250(2) .
S1 C1 1.828(7) .
S2 C9 1.831(7) .
S3 C17 1.815(7) .
C1 C2 1.513(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C8 1.364(9) .
C2 C3 1.418(9) .
C3 C4 1.361(8) .
C3 H3A 0.9500 .
C4 C5 1.431(9) .
C4 H4A 0.9500 .
C5 C16 1.377(9) 2_656
C5 C7 1.427(9) .
C6 C13 1.373(8) 2_656
C6 C7 1.391(8) .
C6 H6A 0.9500 .
C7 C8 1.434(8) .
C8 H8A 0.9500 .
C9 C10 1.502(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C15 1.369(9) .
C10 C11 1.407(9) .
C11 C12 1.352(8) .
C11 H11A 0.9500 .
C12 C13 1.434(9) .
C12 H12A 0.9500 .
C13 C6 1.373(8) 2_656
C13 C14 1.434(9) .
C14 C16 1.378(8) .
C14 C15 1.428(8) .
C15 H15A 0.9500 .
C16 C5 1.377(9) 2_656
C16 H16A 0.9500 .
C17 C18 1.500(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C23 1.368(9) .
C18 C19 1.428(8) .
C19 C20 1.353(8) .
C19 H19A 0.9500 .
C20 C21 1.417(8) .
C20 H20A 0.9500 .
C21 C24 1.387(8) 2_656
C21 C22 1.438(8) .
C22 C24 1.394(8) .
C22 C23 1.441(8) .
C23 H23A 0.9500 .
C24 C21 1.387(8) 2_656
C24 H24A 0.9500 .
C25 C27 1.343(11) 5_666
C25 C26 1.333(12) .
C25 H25A 0.9500 .
C26 C27 1.342(12) .
C26 H26A 0.9500 .
C27 C25 1.343(11) 5_666
C27 H27A 0.9500 .
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_4
S2 As1 S1 C1 -80.0(2) . .
S3 As1 S1 C1 -175.3(2) . .
S1 As1 S2 C9 169.3(3) . .
S3 As1 S2 C9 -94.1(3) . .
S2 As1 S3 C17 -168.5(2) . .
S1 As1 S3 C17 -74.8(2) . .
As1 S1 C1 C2 -63.9(5) . .
S1 C1 C2 C8 120.4(6) . .
S1 C1 C2 C3 -63.9(8) . .
C8 C2 C3 C4 0.6(11) . .
C1 C2 C3 C4 -175.1(6) . .
C2 C3 C4 C5 1.6(11) . .
C3 C4 C5 C16 177.7(7) . 2_656
C3 C4 C5 C7 -2.0(10) . .
C13 C6 C7 C5 0.5(10) 2_656 .
C13 C6 C7 C8 178.7(6) 2_656 .
C16 C5 C7 C6 -1.1(10) 2_656 .
C4 C5 C7 C6 178.6(6) . .
C16 C5 C7 C8 -179.4(6) 2_656 .
C4 C5 C7 C8 0.2(9) . .
C3 C2 C8 C7 -2.4(10) . .
C1 C2 C8 C7 173.2(6) . .
C6 C7 C8 C2 -176.3(6) . .
C5 C7 C8 C2 1.9(10) . .
As1 S2 C9 C10 -43.8(6) . .
S2 C9 C10 C15 93.8(7) . .
S2 C9 C10 C11 -81.3(7) . .
C15 C10 C11 C12 0.6(11) . .
C9 C10 C11 C12 175.8(6) . .
C10 C11 C12 C13 -1.8(11) . .
C11 C12 C13 C6 -176.8(7) . 2_656
C11 C12 C13 C14 1.0(10) . .
C6 C13 C14 C16 -1.4(10) 2_656 .
C12 C13 C14 C16 -179.3(6) . .
C6 C13 C14 C15 178.8(6) 2_656 .
C12 C13 C14 C15 0.9(9) . .
C11 C10 C15 C14 1.4(10) . .
C9 C10 C15 C14 -173.8(6) . .
C16 C14 C15 C10 178.1(6) . .
C13 C14 C15 C10 -2.2(10) . .
C15 C14 C16 C5 -179.4(6) . 2_656
C13 C14 C16 C5 0.8(10) . 2_656
As1 S3 C17 C18 -46.1(5) . .
S3 C17 C18 C23 113.7(6) . .
S3 C17 C18 C19 -67.5(7) . .
C23 C18 C19 C20 2.6(10) . .
C17 C18 C19 C20 -176.3(6) . .
C18 C19 C20 C21 -1.6(10) . .
C19 C20 C21 C24 179.1(6) . 2_656
C19 C20 C21 C22 -1.0(10) . .
C24 C21 C22 C24 2.2(8) 2_656 .
C20 C21 C22 C24 -177.6(6) . .
C24 C21 C22 C23 -177.6(6) 2_656 .
C20 C21 C22 C23 2.6(9) . .
C19 C18 C23 C22 -0.9(10) . .
C17 C18 C23 C22 178.0(6) . .
C24 C22 C23 C18 178.6(6) . .
C21 C22 C23 C18 -1.6(10) . .
C21 C22 C24 C21 0.8(9) . 2_656
C23 C22 C24 C21 -179.4(6) . 2_656
C27 C25 C26 C27 0.7(17) 5_666 .
C25 C26 C27 C25 -0.7(18) . 5_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139157359
