 
data_s 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C60 H58 Cl4 N4 O8' 
_chemical_formula_weight          1104.90 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Fdd2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 'x+1/4, -y+1/4, z+1/4' 
 '-x+1/4, y+1/4, z+1/4' 
 'x, y+1/2, z+1/2' 
 '-x, -y+1/2, z+1/2' 
 'x+1/4, -y+3/4, z+3/4' 
 '-x+1/4, y+3/4, z+3/4' 
 'x+1/2, y, z+1/2' 
 '-x+1/2, -y, z+1/2' 
 'x+3/4, -y+1/4, z+3/4' 
 '-x+3/4, y+1/4, z+3/4' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z' 
 'x+3/4, -y+3/4, z+1/4' 
 '-x+3/4, y+3/4, z+1/4' 
 
_cell_length_a                    26.7226(9) 
_cell_length_b                    35.7156(12) 
_cell_length_c                    11.5081(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      10983.5(6) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     273(2) 
_cell_measurement_reflns_used     8703    
_cell_measurement_theta_min       2.9476  
_cell_measurement_theta_max       26.3966 
 				         
_exptl_crystal_description        block   
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.336 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4624 
_exptl_absorpt_coefficient_mu     0.275 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       273(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector'   
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             13330 
_diffrn_reflns_av_R_equivalents   0.0203 
_diffrn_reflns_av_sigmaI/netI     0.0264 
_diffrn_reflns_limit_h_min        -31 
_diffrn_reflns_limit_h_max        30 
_diffrn_reflns_limit_k_min        -42 
_diffrn_reflns_limit_k_max        39 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.95 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4718 
_reflns_number_gt                 4369 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0491P)²+8.5342P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.01(6) 
_refine_ls_number_reflns          4718 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0391 
_refine_ls_R_factor_gt            0.0339 
_refine_ls_wR_factor_ref          0.0842 
_refine_ls_wR_factor_gt           0.0817 
_refine_ls_goodness_of_fit_ref    1.054 
_refine_ls_restrained_S_all       1.053 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cl1 Cl 0.61186(4) 0.60977(3) 0.21631(8) 0.0778(3) Uani 1 1 d . . . 
Cl2 Cl 0.68231(3) 0.56167(3) 0.09769(9) 0.0902(3) Uani 1 1 d . . . 
O1 O 0.71386(5) 0.52206(4) 0.39835(12) 0.0245(3) Uani 1 1 d . . . 
O2 O 0.59562(4) 0.41917(3) 0.39336(12) 0.0234(3) Uani 1 1 d . . . 
O3 O 0.71171(5) 0.54959(4) 0.81182(12) 0.0254(3) Uani 1 1 d . . . 
O4 O 0.57153(5) 0.59399(4) 0.84350(13) 0.0319(3) Uani 1 1 d . . . 
C1 C 0.61919(6) 0.50993(5) 0.61868(16) 0.0158(4) Uani 1 1 d . . . 
H1 H 0.5866 0.5009 0.6234 0.019 Uiso 1 1 calc R . . 
C2 C 0.47318(7) 0.50249(5) 0.82565(15) 0.0172(4) Uani 1 1 d . . . 
C3 C 0.64300(7) 0.50905(5) 0.51137(15) 0.0158(4) Uani 1 1 d . . . 
C4 C 0.55546(7) 0.44272(5) 0.40722(16) 0.0174(4) Uani 1 1 d . . . 
N2 N 0.73787(8) 0.63927(5) 0.37998(17) 0.0391(5) Uani 1 1 d . . . 
C5 C 0.64162(7) 0.52359(5) 0.71971(16) 0.0170(4) Uani 1 1 d . . . 
C6 C 0.56578(6) 0.48063(5) 0.41038(15) 0.0151(4) Uani 1 1 d . . . 
C7 C 0.69069(7) 0.53660(5) 0.71073(17) 0.0184(4) Uani 1 1 d . . . 
C8 C 0.55909(7) 0.52916(5) 0.83039(15) 0.0187(4) Uani 1 1 d . . . 
C9 C 0.46688(7) 0.45433(5) 0.41917(16) 0.0170(4) Uani 1 1 d . . . 
H9 H 0.4344 0.4451 0.4232 0.020 Uiso 1 1 calc R . . 
C10 C 0.50571(7) 0.42981(5) 0.41584(17) 0.0196(4) Uani 1 1 d . . . 
H10 H 0.4994 0.4042 0.4193 0.024 Uiso 1 1 calc R . . 
C11 C 0.69198(7) 0.52275(5) 0.50647(16) 0.0181(4) Uani 1 1 d . . . 
C12 C 0.45498(7) 0.53960(5) 0.82281(15) 0.0212(4) Uani 1 1 d . . . 
H12 H 0.4206 0.5436 0.8186 0.025 Uiso 1 1 calc R . . 
C13 C 0.47463(6) 0.49364(5) 0.41669(14) 0.0142(4) Uani 1 1 d . . . 
C14 C 0.71602(6) 0.53624(5) 0.60500(17) 0.0198(4) Uani 1 1 d . . . 
H14 H 0.7487 0.5450 0.6004 0.024 Uiso 1 1 calc R . . 
C15 C 0.61934(6) 0.49414(5) 0.40097(15) 0.0172(4) Uani 1 1 d . . . 
H15A H 0.6206 0.5137 0.3427 0.021 Uiso 1 1 calc R . . 
H15B H 0.6397 0.4735 0.3729 0.021 Uiso 1 1 calc R . . 
C16 C 0.58711(7) 0.37972(5) 0.37589(19) 0.0230(4) Uani 1 1 d . . . 
H16A H 0.5586 0.3759 0.3251 0.028 Uiso 1 1 calc R . . 
H16B H 0.5805 0.3675 0.4496 0.028 Uiso 1 1 calc R . . 
C17 C 0.53858(7) 0.56478(5) 0.83308(16) 0.0212(4) Uani 1 1 d . . . 
N1 N 0.88550(8) 0.79632(6) 0.36007(18) 0.0416(5) Uani 1 1 d . . . 
C18 C 0.79304(8) 0.72758(6) 0.36965(17) 0.0257(4) Uani 1 1 d . . . 
H18 H 0.8215 0.7126 0.3686 0.031 Uiso 1 1 calc R . . 
C19 C 0.48623(8) 0.56977(5) 0.82607(17) 0.0243(4) Uani 1 1 d . . . 
H19 H 0.4730 0.5938 0.8237 0.029 Uiso 1 1 calc R . . 
C20 C 0.76396(7) 0.53611(6) 0.3884(2) 0.0299(5) Uani 1 1 d . . . 
H20A H 0.7648 0.5618 0.4125 0.045 Uiso 1 1 calc R . . 
H20B H 0.7748 0.5342 0.3091 0.045 Uiso 1 1 calc R . . 
H20C H 0.7858 0.5216 0.4371 0.045 Uiso 1 1 calc R . . 
C21 C 0.74577(8) 0.71135(5) 0.37133(17) 0.0249(4) Uani 1 1 d . . . 
C22 C 0.84636(8) 0.78319(6) 0.36547(18) 0.0292(5) Uani 1 1 d . . . 
C23 C 0.74133(8) 0.67133(6) 0.37527(18) 0.0275(4) Uani 1 1 d . . . 
C24 C 0.79737(7) 0.76624(5) 0.36950(17) 0.0246(4) Uani 1 1 d . . . 
C25 C 0.61522(7) 0.52495(6) 0.83629(16) 0.0215(4) Uani 1 1 d . . . 
H25A H 0.6229 0.5021 0.8784 0.026 Uiso 1 1 calc R . . 
H25B H 0.6287 0.5457 0.8806 0.026 Uiso 1 1 calc R . . 
C26 C 0.76173(7) 0.56351(6) 0.8063(2) 0.0317(5) Uani 1 1 d . . . 
H26A H 0.7833 0.5446 0.7748 0.048 Uiso 1 1 calc R . . 
H26B H 0.7728 0.5701 0.8830 0.048 Uiso 1 1 calc R . . 
H26C H 0.7627 0.5853 0.7574 0.048 Uiso 1 1 calc R . . 
C27 C 0.55225(9) 0.63048(6) 0.8681(2) 0.0390(6) Uani 1 1 d . . . 
H27A H 0.5280 0.6292 0.9307 0.047 Uiso 1 1 calc R . . 
H27B H 0.5358 0.6406 0.7999 0.047 Uiso 1 1 calc R . . 
C28 C 0.63347(8) 0.36403(6) 0.32181(19) 0.0282(5) Uani 1 1 d . . . 
H28A H 0.6394 0.3761 0.2486 0.042 Uiso 1 1 calc R . . 
H28B H 0.6293 0.3376 0.3096 0.042 Uiso 1 1 calc R . . 
H28C H 0.6614 0.3683 0.3725 0.042 Uiso 1 1 calc R . . 
C29 C 0.59555(11) 0.65512(7) 0.9029(3) 0.0546(8) Uani 1 1 d . . . 
H29A H 0.6122 0.6445 0.9690 0.082 Uiso 1 1 calc R . . 
H29B H 0.5834 0.6796 0.9223 0.082 Uiso 1 1 calc R . . 
H29C H 0.6187 0.6570 0.8393 0.082 Uiso 1 1 calc R . . 
C30 C 0.66783(12) 0.58528(9) 0.2262(3) 0.0622(8) Uani 1 1 d . . . 
H30A H 0.6656 0.5673 0.2892 0.075 Uiso 1 1 calc R . . 
H30B H 0.6946 0.6026 0.2444 0.075 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cl1 C30 1.736(4) . ? 
Cl2 C30 1.746(3) . ? 
O1 C11 1.375(2) . ? 
O1 C20 1.434(2) . ? 
O2 C4 1.373(2) . ? 
O2 C16 1.441(2) . ? 
O3 C7 1.373(2) . ? 
O3 C26 1.427(2) . ? 
O4 C17 1.370(2) . ? 
O4 C27 1.430(3) . ? 
C1 C3 1.390(3) . ? 
C1 C5 1.396(3) . ? 
C1 H1 0.9300 . ? 
C2 C12 1.412(3) . ? 
C2 C8 1.423(3) 2_665 ? 
C2 C2 1.445(4) 2_665 ? 
C3 C11 1.398(3) . ? 
C3 C15 1.516(2) . ? 
C4 C6 1.382(2) . ? 
C4 C10 1.410(3) . ? 
N2 C23 1.150(3) . ? 
C5 C7 1.395(3) . ? 
C5 C25 1.517(3) . ? 
C6 C13 1.420(2) 2_665 ? 
C6 C15 1.514(2) . ? 
C7 C14 1.392(3) . ? 
C8 C17 1.386(3) . ? 
C8 C2 1.423(3) 2_665 ? 
C8 C25 1.509(3) . ? 
C9 C10 1.358(3) . ? 
C9 C13 1.419(2) . ? 
C9 H9 0.9300 . ? 
C10 H10 0.9300 . ? 
C11 C14 1.389(3) . ? 
C12 C19 1.364(3) . ? 
C12 H12 0.9300 . ? 
C13 C6 1.420(2) 2_665 ? 
C13 C13 1.430(3) 2_665 ? 
C14 H14 0.9300 . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 C28 1.495(3) . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
C17 C19 1.413(3) . ? 
N1 C22 1.148(3) . ? 
C18 C24 1.385(3) . ? 
C18 C21 1.390(3) . ? 
C18 H18 0.9300 . ? 
C19 H19 0.9300 . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
C21 C24 1.404(3) 14_665 ? 
C21 C23 1.435(3) . ? 
C22 C24 1.443(3) . ? 
C24 C21 1.404(3) 14_665 ? 
C25 H25A 0.9700 . ? 
C25 H25B 0.9700 . ? 
C26 H26A 0.9600 . ? 
C26 H26B 0.9600 . ? 
C26 H26C 0.9600 . ? 
C27 C29 1.508(3) . ? 
C27 H27A 0.9700 . ? 
C27 H27B 0.9700 . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C29 H29A 0.9600 . ? 
C29 H29B 0.9600 . ? 
C29 H29C 0.9600 . ? 
C30 H30A 0.9700 . ? 
C30 H30B 0.9700 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C11 O1 C20 117.55(15) . . ? 
C4 O2 C16 119.46(13) . . ? 
C7 O3 C26 117.60(15) . . ? 
C17 O4 C27 118.65(16) . . ? 
C3 C1 C5 123.47(15) . . ? 
C3 C1 H1 118.3 . . ? 
C5 C1 H1 118.3 . . ? 
C12 C2 C8 122.54(17) . 2_665 ? 
C12 C2 C2 117.2(2) . 2_665 ? 
C8 C2 C2 120.2(2) 2_665 2_665 ? 
C1 C3 C11 117.16(16) . . ? 
C1 C3 C15 124.17(15) . . ? 
C11 C3 C15 118.67(15) . . ? 
O2 C4 C6 116.56(15) . . ? 
O2 C4 C10 122.99(15) . . ? 
C6 C4 C10 120.43(16) . . ? 
C7 C5 C1 117.28(17) . . ? 
C7 C5 C25 119.47(16) . . ? 
C1 C5 C25 123.25(16) . . ? 
C4 C6 C13 118.92(15) . 2_665 ? 
C4 C6 C15 119.93(15) . . ? 
C13 C6 C15 121.07(15) 2_665 . ? 
O3 C7 C14 123.02(15) . . ? 
O3 C7 C5 115.75(16) . . ? 
C14 C7 C5 121.23(16) . . ? 
C17 C8 C2 119.38(17) . 2_665 ? 
C17 C8 C25 118.93(17) . . ? 
C2 C8 C25 121.67(17) 2_665 . ? 
C10 C9 C13 121.72(16) . . ? 
C10 C9 H9 119.1 . . ? 
C13 C9 H9 119.1 . . ? 
C9 C10 C4 120.73(16) . . ? 
C9 C10 H10 119.6 . . ? 
C4 C10 H10 119.6 . . ? 
O1 C11 C14 123.24(16) . . ? 
O1 C11 C3 115.35(16) . . ? 
C14 C11 C3 121.41(16) . . ? 
C19 C12 C2 122.02(17) . . ? 
C19 C12 H12 119.0 . . ? 
C2 C12 H12 119.0 . . ? 
C9 C13 C6 122.05(16) . 2_665 ? 
C9 C13 C13 116.90(19) . 2_665 ? 
C6 C13 C13 121.01(19) 2_665 2_665 ? 
C11 C14 C7 119.45(15) . . ? 
C11 C14 H14 120.3 . . ? 
C7 C14 H14 120.3 . . ? 
C6 C15 C3 116.51(14) . . ? 
C6 C15 H15A 108.2 . . ? 
C3 C15 H15A 108.2 . . ? 
C6 C15 H15B 108.2 . . ? 
C3 C15 H15B 108.2 . . ? 
H15A C15 H15B 107.3 . . ? 
O2 C16 C28 107.08(15) . . ? 
O2 C16 H16A 110.3 . . ? 
C28 C16 H16A 110.3 . . ? 
O2 C16 H16B 110.3 . . ? 
C28 C16 H16B 110.3 . . ? 
H16A C16 H16B 108.6 . . ? 
O4 C17 C8 116.53(16) . . ? 
O4 C17 C19 123.05(17) . . ? 
C8 C17 C19 120.42(17) . . ? 
C24 C18 C21 119.44(19) . . ? 
C24 C18 H18 120.3 . . ? 
C21 C18 H18 120.3 . . ? 
C12 C19 C17 120.54(17) . . ? 
C12 C19 H19 119.7 . . ? 
C17 C19 H19 119.7 . . ? 
O1 C20 H20A 109.5 . . ? 
O1 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
O1 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C18 C21 C24 120.56(17) . 14_665 ? 
C18 C21 C23 119.41(19) . . ? 
C24 C21 C23 120.03(19) 14_665 . ? 
N1 C22 C24 178.6(2) . . ? 
N2 C23 C21 179.1(2) . . ? 
C18 C24 C21 119.98(19) . 14_665 ? 
C18 C24 C22 119.60(19) . . ? 
C21 C24 C22 120.41(17) 14_665 . ? 
C8 C25 C5 115.20(15) . . ? 
C8 C25 H25A 108.5 . . ? 
C5 C25 H25A 108.5 . . ? 
C8 C25 H25B 108.5 . . ? 
C5 C25 H25B 108.5 . . ? 
H25A C25 H25B 107.5 . . ? 
O3 C26 H26A 109.5 . . ? 
O3 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
O3 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
O4 C27 C29 107.9(2) . . ? 
O4 C27 H27A 110.1 . . ? 
C29 C27 H27A 110.1 . . ? 
O4 C27 H27B 110.1 . . ? 
C29 C27 H27B 110.1 . . ? 
H27A C27 H27B 108.4 . . ? 
C16 C28 H28A 109.5 . . ? 
C16 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C16 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C27 C29 H29A 109.5 . . ? 
C27 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C27 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
Cl1 C30 Cl2 112.27(16) . . ? 
Cl1 C30 H30A 109.2 . . ? 
Cl2 C30 H30A 109.2 . . ? 
Cl1 C30 H30B 109.2 . . ? 
Cl2 C30 H30B 109.2 . . ? 
H30A C30 H30B 107.9 . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.254 
_refine_diff_density_min   -0.342 
_refine_diff_density_rms    0.041 
