data_5000346
_chemical_formula_moiety         'C30 H44 B K N4, 2(C4 H8 O), C4 H10 O'
_chemical_formula_sum            'C42 H70 B K N4 O3'
_chemical_formula_weight         728.952
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.232(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.060(2)
_cell_length_b                   18.361(3)
_cell_length_c                   11.1248(19)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    105
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      10.77
_cell_volume                     2119.7(7)
_diffrn_ambient_temperature      105
_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  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10520
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0547
_diffrn_reflns_theta_min         3.15203
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.1661
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.53
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   -0.07(11)
_refine_ls_extinction_coef       -0.0000011(6)
_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   2.0785
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5900
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.9682
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                5899
_reflns_number_total             7491
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C42 H70 B1 K1 N4 O3'
_cod_database_code               5000346