#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:31:12 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175967 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223580.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_7223580
loop_
_publ_author_name
'Ovsyannikov, A. S.'
'Noamane, M. H.'
'Abidi, R.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: dimensionality and geometry control of silver
 coordination networks based on pyrazolyl appended thiacalixarenes
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              691
_journal_paper_doi               10.1039/C5CE02310F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C60 H72 N8 S8'
_chemical_formula_sum            'C60 H72 N8 S8'
_chemical_formula_weight         1161.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.0020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6378(6)
_cell_length_b                   12.7707(3)
_cell_length_c                   19.6019(4)
_cell_measurement_reflns_used    20600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.54
_cell_volume                     6043.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0235
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20696
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.350
_diffrn_reflns_theta_min         1.937
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.076
_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     349
_refine_ls_number_reflns         7884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0479
_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)+(0.0902P)²+9.7149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6031
_reflns_number_total             7884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02310f1.cif
_cod_data_source_block           e3215a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223579--7223589.cif.
;
_cod_database_code               7223580
_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_min   0.983
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.48976(2) 0.65510(5) 0.54360(3) 0.02102(13) Uani 1 1 d . .
C1 C 0.44354(8) 0.59744(18) 0.57739(11) 0.0195(4) Uani 1 1 d . .
C2 C 0.41064(8) 0.65679(17) 0.60349(11) 0.0192(4) Uani 1 1 d . .
C3 C 0.37602(8) 0.60171(18) 0.62826(11) 0.0192(4) Uani 1 1 d . .
C4 C 0.37158(9) 0.49293(18) 0.62194(11) 0.0218(4) Uani 1 1 d . .
H4 H 0.3467 0.4577 0.6374 0.026 Uiso 1 1 calc R U
C5 C 0.40273(9) 0.43472(18) 0.59354(11) 0.0214(4) Uani 1 1 d . .
C6 C 0.43912(9) 0.48914(18) 0.57276(11) 0.0215(4) Uani 1 1 d . .
H6 H 0.4617 0.4511 0.5548 0.026 Uiso 1 1 calc R U
S2 S 0.41302(2) 0.79620(5) 0.60523(3) 0.02251(14) Uani 1 1 d . .
C7 C 0.37370(11) 0.8222(2) 0.50532(13) 0.0307(5) Uani 1 1 d . .
H7A H 0.3842 0.8921 0.4938 0.037 Uiso 1 1 calc R U
H7B H 0.3842 0.7699 0.4764 0.037 Uiso 1 1 calc R U
C8 C 0.31126(11) 0.8190(2) 0.47898(14) 0.0344(6) Uani 1 1 d . .
H8A H 0.2932 0.8135 0.4234 0.041 Uiso 1 1 calc R U
H8B H 0.3012 0.7560 0.4999 0.041 Uiso 1 1 calc R U
N1 N 0.29086(8) 0.91145(17) 0.50214(11) 0.0298(5) Uani 1 1 d . .
N2 N 0.27771(10) 0.9219(2) 0.56153(14) 0.0466(6) Uani 1 1 d . .
C9 C 0.26577(11) 1.0263(2) 0.56431(17) 0.0406(6) Uani 1 1 d . .
H9 H 0.2550 1.0599 0.5993 0.049 Uiso 1 1 calc R U
C10 C 0.27300(12) 1.0715(2) 0.50443(18) 0.0432(7) Uani 1 1 d . .
H10 H 0.2674 1.1437 0.4920 0.052 Uiso 1 1 calc R U
C11 C 0.28849(10) 1.0030(2) 0.46698(14) 0.0295(5) Uani 1 1 d . .
H11 H 0.2963 1.0154 0.4246 0.035 Uiso 1 1 calc R U
C12 C 0.39980(10) 0.31510(19) 0.58836(13) 0.0269(5) Uani 1 1 d . .
C13 C 0.37418(13) 0.2834(2) 0.50488(15) 0.0405(7) Uani 1 1 d . .
H13A H 0.3368 0.3130 0.4798 0.061 Uiso 1 1 calc R U
H13B H 0.3721 0.2069 0.5008 0.061 Uiso 1 1 calc R U
H13C H 0.3972 0.3102 0.4809 0.061 Uiso 1 1 calc R U
C14 C 0.45848(13) 0.2695(2) 0.6272(2) 0.0506(8) Uani 1 1 d . .
H14A H 0.4805 0.2931 0.6007 0.076 Uiso 1 1 calc R U
H14B H 0.4565 0.1929 0.6260 0.076 Uiso 1 1 calc R U
H14C H 0.4759 0.2935 0.6795 0.076 Uiso 1 1 calc R U
C15 C 0.36498(12) 0.2693(2) 0.62642(16) 0.0369(6) Uani 1 1 d . .
H15A H 0.3809 0.2903 0.6795 0.055 Uiso 1 1 calc R U
H15B H 0.3648 0.1928 0.6229 0.055 Uiso 1 1 calc R U
H15C H 0.3269 0.2957 0.6012 0.055 Uiso 1 1 calc R U
S3 S 0.33426(2) 0.66484(4) 0.66687(3) 0.01984(13) Uani 1 1 d . .
C16 C 0.38385(8) 0.72156(18) 0.75180(11) 0.0189(4) Uani 1 1 d . .
C17 C 0.42165(8) 0.66122(17) 0.81188(11) 0.0182(4) Uani 1 1 d . .
C18 C 0.45828(8) 0.71618(18) 0.87546(11) 0.0190(4) Uani 1 1 d . .
C19 C 0.45427(9) 0.82421(18) 0.88096(12) 0.0217(4) Uani 1 1 d . .
H19 H 0.4786 0.8585 0.9257 0.026 Uiso 1 1 calc R U
C20 C 0.41581(9) 0.88333(18) 0.82311(12) 0.0215(4) Uani 1 1 d . .
C21 C 0.38129(9) 0.82976(18) 0.75826(12) 0.0217(4) Uani 1 1 d . .
H21 H 0.3552 0.8683 0.7171 0.026 Uiso 1 1 calc R U
S4 S 0.42314(2) 0.52280(5) 0.80374(3) 0.02258(14) Uani 1 1 d . .
C22 C 0.40083(11) 0.4804(2) 0.87471(13) 0.0326(6) Uani 1 1 d . .
H22A H 0.4099 0.4052 0.8851 0.039 Uiso 1 1 calc R U
H22B H 0.4223 0.5193 0.9218 0.039 Uiso 1 1 calc R U
C23 C 0.33984(12) 0.4953(2) 0.85427(16) 0.0378(6) Uani 1 1 d . .
H23A H 0.3338 0.4912 0.9007 0.045 Uiso 1 1 calc R U
H23B H 0.3288 0.5663 0.8329 0.045 Uiso 1 1 calc R U
N3 N 0.30457(9) 0.41907(18) 0.80075(12) 0.0322(5) Uani 1 1 d . .
N4 N 0.27647(11) 0.4277(3) 0.72547(15) 0.0518(7) Uani 1 1 d . .
C24 C 0.25068(12) 0.3333(3) 0.70019(17) 0.0426(7) Uani 1 1 d . .
H24 H 0.2277 0.3138 0.6498 0.051 Uiso 1 1 calc R U
C25 C 0.26567(12) 0.2723(3) 0.76475(17) 0.0434(7) Uani 1 1 d . .
H25 H 0.2537 0.2023 0.7648 0.052 Uiso 1 1 calc R U
C26 C 0.29863(11) 0.3236(2) 0.82597(14) 0.0345(6) Uani 1 1 d . .
H26 H 0.3146 0.2989 0.8764 0.041 Uiso 1 1 calc R U
C27 C 0.41314(10) 1.00263(19) 0.82648(14) 0.0296(5) Uani 1 1 d . .
C28 C 0.43001(18) 1.0486(3) 0.76736(19) 0.0595(10) Uani 1 1 d . .
H28A H 0.4681 1.0276 0.7786 0.089 Uiso 1 1 calc R U
H28B H 0.4278 1.1252 0.7681 0.089 Uiso 1 1 calc R U
H28C H 0.4050 1.0226 0.7174 0.089 Uiso 1 1 calc R U
C29 C 0.35531(13) 1.0378(3) 0.8129(2) 0.0639(11) Uani 1 1 d . .
H29A H 0.3295 1.0210 0.7610 0.096 Uiso 1 1 calc R U
H29B H 0.3553 1.1135 0.8208 0.096 Uiso 1 1 calc R U
H29C H 0.3438 1.0015 0.8479 0.096 Uiso 1 1 calc R U
C30 C 0.45373(13) 1.0467(2) 0.90359(16) 0.0428(7) Uani 1 1 d . .
H30A H 0.4453 1.0163 0.9434 0.064 Uiso 1 1 calc R U
H30B H 0.4499 1.1230 0.9037 0.064 Uiso 1 1 calc R U
H30C H 0.4918 1.0287 0.9126 0.064 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'
N N 0.0061 0.0033 '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'
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
C18 S1 C1 104.35(10) 2_656 .
C6 C1 C2 120.8(2) . .
C6 C1 S1 116.08(17) . .
C2 C1 S1 123.06(17) . .
C3 C2 C1 117.3(2) . .
C3 C2 S2 121.25(17) . .
C1 C2 S2 121.49(17) . .
C4 C3 C2 120.9(2) . .
C4 C3 S3 116.35(17) . .
C2 C3 S3 122.77(17) . .
C3 C4 C5 121.6(2) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 117.3(2) . .
C6 C5 C12 120.2(2) . .
C4 C5 C12 122.5(2) . .
C5 C6 C1 122.1(2) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
C2 S2 C7 99.33(11) . .
C8 C7 S2 114.22(18) . .
C8 C7 H7A 108.7 . .
S2 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
S2 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
N1 C8 C7 111.9(2) . .
N1 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
N1 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C11 N1 N2 112.4(2) . .
C11 N1 C8 119.3(2) . .
N2 N1 C8 128.0(2) . .
N1 N2 C9 106.0(3) . .
N2 C9 C10 104.6(3) . .
N2 C9 H9 127.7 . .
C10 C9 H9 127.7 . .
C11 C10 C9 112.5(3) . .
C11 C10 H10 123.7 . .
C9 C10 H10 123.7 . .
C10 C11 N1 104.5(2) . .
C10 C11 H11 127.8 . .
N1 C11 H11 127.8 . .
C5 C12 C13 108.7(2) . .
C5 C12 C14 109.5(2) . .
C13 C12 C14 109.2(2) . .
C5 C12 C15 111.9(2) . .
C13 C12 C15 109.3(2) . .
C14 C12 C15 108.3(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C3 S3 C16 103.37(9) . .
C21 C16 C17 120.75(19) . .
C21 C16 S3 116.27(16) . .
C17 C16 S3 122.87(17) . .
C18 C17 C16 116.8(2) . .
C18 C17 S4 122.93(16) . .
C16 C17 S4 120.23(16) . .
C19 C18 C17 121.15(19) . .
C19 C18 S1 114.87(16) . 2_656
C17 C18 S1 123.90(17) . 2_656
C20 C19 C18 122.1(2) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C21 116.9(2) . .
C19 C20 C27 122.6(2) . .
C21 C20 C27 120.3(2) . .
C20 C21 C16 122.1(2) . .
C20 C21 H21 118.9 . .
C16 C21 H21 118.9 . .
C17 S4 C22 101.63(12) . .
C23 C22 S4 115.04(18) . .
C23 C22 H22A 108.5 . .
S4 C22 H22A 108.5 . .
C23 C22 H22B 108.5 . .
S4 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
N3 C23 C22 113.7(2) . .
N3 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
N3 C23 H23B 108.8 . .
C22 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N4 N3 C26 112.2(2) . .
N4 N3 C23 128.9(2) . .
C26 N3 C23 118.8(2) . .
N3 N4 C24 106.6(3) . .
N4 C24 C25 104.8(3) . .
N4 C24 H24 127.6 . .
C25 C24 H24 127.6 . .
C26 C25 C24 111.9(3) . .
C26 C25 H25 124.1 . .
C24 C25 H25 124.1 . .
C25 C26 N3 104.5(2) . .
C25 C26 H26 127.7 . .
N3 C26 H26 127.7 . .
C29 C27 C20 110.5(2) . .
C29 C27 C28 110.8(3) . .
C20 C27 C28 108.5(2) . .
C29 C27 C30 107.6(2) . .
C20 C27 C30 112.3(2) . .
C28 C27 C30 107.1(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C18 1.785(2) 2_656
S1 C1 1.785(2) .
C1 C6 1.388(3) .
C1 C2 1.408(3) .
C2 C3 1.400(3) .
C2 S2 1.781(2) .
C3 C4 1.395(3) .
C3 S3 1.781(2) .
C4 C5 1.393(3) .
C4 H4 0.9500 .
C5 C6 1.386(3) .
C5 C12 1.531(3) .
C6 H6 0.9500 .
S2 C7 1.819(2) .
C7 C8 1.519(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N1 1.451(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
N1 C11 1.345(3) .
N1 N2 1.357(3) .
N2 C9 1.377(4) .
C9 C10 1.393(4) .
C9 H9 0.9500 .
C10 C11 1.315(4) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.537(3) .
C12 C14 1.535(4) .
C12 C15 1.531(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
S3 C16 1.784(2) .
C16 C21 1.392(3) .
C16 C17 1.411(3) .
C17 C18 1.404(3) .
C17 S4 1.777(2) .
C18 C19 1.391(3) .
C18 S1 1.785(2) 2_656
C19 C20 1.387(3) .
C19 H19 0.9500 .
C20 C21 1.393(3) .
C20 C27 1.528(3) .
C21 H21 0.9500 .
S4 C22 1.811(3) .
C22 C23 1.512(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N3 1.449(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
N3 N4 1.348(3) .
N3 C26 1.349(3) .
N4 C24 1.372(4) .
C24 C25 1.393(4) .
C24 H24 0.9500 .
C25 C26 1.323(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C29 1.516(4) .
C27 C28 1.527(4) .
C27 C30 1.546(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
