2,9,12,15,18,25,27,34,37,40,43,50-Dodecaoxa-56-azaheptacyclo[24.24.5.1^51,55^.0^3,8^.0^19,24^.0^28,33^.0^44,49^]hexapentaconta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-pentadecaene
Kim, Jun Hee; Yoon, Il; Sim, Wonbo; Lee, Jai Young; Acta Crystallographica Section E 68 (2012) o2913–; doi:10.1107/S1600536812038093

data_2236482
_publ_section_title
;
 2,9,12,15,18,25,27,34,37,40,43,50-Dodecaoxa-56-azaheptacyclo[24.24.5.1^51,55^.0^3,8^.0^19,24^.0^28,33^.0^44,49^]hexapentaconta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-pentadecaene
;
_journal_coeditor_code           LX2264
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2913
_journal_paper_doi               10.1107/S1600536812038093
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C43 H45 N O12'
_chemical_formula_moiety         'C43 H45 N O12'
_chemical_formula_sum            'C43 H45 N O12'
_chemical_formula_weight         767.80
_chemical_name_systematic
;
2,9,12,15,18,25,27,34,37,40,43,50-Dodecaoxa-56-
azaheptacyclo[24.24.5.1^51,55^.0^3,8^.0^19,24^.0^28,33^.0^44,49^]
hexapentaconta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-pentadecaene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                69.752(2)
_cell_angle_beta                 88.372(2)
_cell_angle_gamma                80.402(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5266(4)
_cell_length_b                   15.2732(7)
_cell_length_c                   15.5688(8)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.60
_cell_volume                     1874.64(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\p and \w 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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33651
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.7124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                7657
_reflns_number_total             8622
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lx2264.cif
_cod_data_source_block           I
_cod_database_code               2236482
_cod_database_fobs_code          2236482