Bollinger, John C.;   () –; doi:

data_5000404
_chemical_formula_sum            'C120 H123 Cl4 Mn6 N3 O16'
_chemical_formula_weight         2334.65
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.094(4)
_cell_length_b                   23.300(5)
_cell_length_c                   26.802(5)
_cell_measurement_temperature    293(2)
_cell_volume                     11285.4(39)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  -2.0546
_diffrn_reflns_av_sigmaI/netI    0.3437
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16917
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             4840
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.241
_refine_ls_goodness_of_fit_obs   1.574
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         16916
_refine_ls_number_restraints     926
_refine_ls_restrained_S_all      1.236
_refine_ls_restrained_S_obs      1.510
_refine_ls_R_factor_all          0.3220
_refine_ls_R_factor_obs          0.1057
_refine_ls_shift/esd_max         3.369
_refine_ls_shift/esd_mean        0.090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
 where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_wR_factor_all         0.2260
_refine_ls_wR_factor_obs         0.1545
_reflns_number_observed          5537
_reflns_number_total             16916
_reflns_observed_criterion       >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               5000404