Crystal structure of tetra-ethyl 27,30-dioxo-7,12,20,25-tetra-tert-but-yl-3,16-dioxa-9,22,28,31-tetra-thia-hepta-cyclo-[21.3.1.1(1,5).1(4,8).1(10,14).1(14,18).1(17,21)]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-deca-ene-2,2,15,15-tetra-carboxyl-ate.
Akkurt, Mehmet; Jasinski, Jerry P.; Mohamed, Shaaban K.; Omran, Omran A.; Albayati, Mustafa R.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o778–9; doi:10.1107/S205698901501748X

data_2311309
_publ_section_title
;
 Crystal structure of tetra-ethyl
 27,30-dioxo-7,12,20,25-tetra-tert-but-yl-3,16-dioxa-9,22,28,31-tetra-thia-hepta-cyclo-[21.3.1.1(1,5).1(4,8).1(10,14).1(14,18).1(17,21)]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-deca-ene-2,2,15,15-tetra-carboxyl-ate.
;
_journal_coeditor_code           IS5424
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o778
_journal_page_last               9
_journal_paper_doi               10.1107/S205698901501748X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C54 H64 O12 S4'
_chemical_formula_moiety         'C54 H64 O12 S4'
_chemical_formula_sum            'C54 H64 O12 S4'
_chemical_formula_weight         1033.29
_chemical_name_systematic
;Tetraethyl
27,30-dioxo-7,12,20,25-tetra-<i>tert</i>-butyl-3,16-dioxa-9,22,28,31-tetrathiaheptacyclo[21.3.1.1^1,5^.1^4,8^.1^10,14^.1^14,18^.1^17,21^]dotriaconta-4,6,8(29),10,12,17,19,21(32),23,25-decaene-2,2,15,15-tetracarboxylate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                100.018(4)
_cell_angle_beta                 113.884(6)
_cell_angle_gamma                105.884(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9366(6)
_cell_length_b                   11.7386(5)
_cell_length_c                   12.6262(8)
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8350
_cell_measurement_theta_min      3.6070
_cell_volume                     1348.75(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16365
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+1.2423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                6481
_reflns_number_total             8908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5424sup1.cif
_cod_data_source_block           I
_cod_database_code               2311309