data_5000363
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H55 B N6 Zn'
_chemical_formula_weight         624.05
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.790(3)
_cell_length_b                   19.951(4)
_cell_length_c                   9.7116(19)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    105
_cell_measurement_theta_max      17.03
_cell_measurement_theta_min      12.7
_cell_volume                     3446.9(12)
_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  0.045
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7846
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0395
_diffrn_reflns_theta_min         3.06822
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.7442
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.98
_refine_ls_abs_structure_details
;
absolute structure confirmed by refinement of the Flack parameter
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.00000030(12)
_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   1.125
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6086
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.0158
_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         0.052
_reflns_number_gt                4685
_reflns_number_total             6086
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_formula_sum        'C34 H55 B1 N6 Zn1'
_cod_database_code               5000363