data_5000316
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H95 Br4 Cl2 Mn6 N O16'
_chemical_formula_weight         2347.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.0 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 100.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.180(7)
_cell_length_b                   18.454(7)
_cell_length_c                   34.636(14)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    ?
_cell_measurement_theta_max      12.15
_cell_measurement_theta_min      9.62
_cell_volume                     10784(8)
_diffrn_ambient_temperature      ?
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.255
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16106
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5094
_diffrn_reflns_theta_min         3.06356
_diffrn_standards_decay_%        -1.8
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.44
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.000000005(10)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.5171
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         6055
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.1412
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                4461
_reflns_number_total             14061
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C105 H95 Br4 Cl2 Mn6 N1 O16'
_cod_database_code               5000316