data_3000409
loop_
_publ_author_name
'Augustina Jozeli\=unait\.e'
'Aiman Rahmanudin'
'Emilie Baudat'
'Saulius Gra\<zulis'
'Kevin Sivula'
'Daniele Fazzi'
'Edvinas Orentas'
'Giuseppe Sforazzini'
_journal_name_full               'To be published in Chemical Science'
_chemical_formula_sum            'C55 H48 N2 O3 S6'
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 106.823(4)
_cell_angle_gamma                90.000(4)
_cell_length_a                   16.1211(11)
_cell_length_b                   24.6050(17)
_cell_length_c                   27.4779(19)
_cell_measurement_temperature    100
_cell_volume                     10432.9(13)
_diffrn_ambient_temperature      100
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1040
_cod_database_code               3000409
_cod_hold_until_date             2023-01-10
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?