20,23,26,29,32,35,38,41-Octaoxa-5,9,13-triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta-1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione acetone monosolvate
Pan, Shaowu; Yang, Dengke; Yang, Yu; Jiang, Lasheng; Acta Crystallographica Section E 68 (2012) o107–; doi:10.1107/S1600536811051877

data_2233073
_publ_section_title
;
 20,23,26,29,32,35,38,41-Octaoxa-5,9,13-triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta-1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione
 acetone monosolvate
;
_journal_coeditor_code           AA2033
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o107
_journal_paper_doi               10.1107/S1600536811051877
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C33 H39 N3 O10, C3 H6 O'
_chemical_formula_moiety         'C33 H39 N3 O10, C3 H6 O'
_chemical_formula_sum            'C36 H45 N3 O11'
_chemical_formula_weight         695.75
_chemical_name_systematic
;
20,23,26,29,32,35,38,41-octaoxa-5,9,13-
triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta-
1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione
acetone monosolvate
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.232(3)
_cell_length_b                   14.232(3)
_cell_length_c                   17.615(4)
_cell_measurement_reflns_used    19761
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.43
_cell_volume                     3567.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19761
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1014P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                2127
_reflns_number_total             3626
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        3567.8(12)
_cod_database_code               2233073
_cod_database_fobs_code          2233073