 
data_50
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C28 H34 N4 O8 Zn' 
_chemical_formula_sum 
 'C28 H34 N4 O8 Zn' 
_chemical_formula_weight          619.96 
  
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' 
 'H'  'H'   0.0000   0.0000 
 '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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zn'  'Zn'   0.2839   1.4301 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.3541(6) 
_cell_length_b                    10.6399(7) 
_cell_length_c                    16.0002(10) 
_cell_angle_alpha                 103.228(6) 
_cell_angle_beta                  97.216(5) 
_cell_angle_gamma                 109.679(6) 
_cell_volume                      1423.52(17) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     13594 
_cell_measurement_theta_min       2.6460 
_cell_measurement_theta_max       27.7980 
  
_exptl_crystal_description        blocks 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.446 
_exptl_crystal_F_000              648 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.512 
_exptl_crystal_size_mid           0.220 
_exptl_crystal_size_min           0.114 
_exptl_absorpt_coefficient_mu     0.919 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.711 
_exptl_absorpt_correction_T_max   0.907 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Enhance (Mo) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.0382 
_diffrn_reflns_number             9782 
_diffrn_reflns_av_unetI/netI      0.0555 
_diffrn_reflns_av_R_equivalents   0.0569
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.452 
_diffrn_reflns_theta_max          28.216 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.910 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.910 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.910 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              9782 
_reflns_number_gt                 7193 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details 
; 
 Refined as a 2-component twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.1313P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          9782 
_refine_ls_number_parameters      392 
_refine_ls_number_restraints      35 
_refine_ls_R_factor_all           0.0884 
_refine_ls_R_factor_gt            0.0679 
_refine_ls_wR_factor_ref          0.1910 
_refine_ls_wR_factor_gt           0.1837 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.042 
_refine_ls_shift/su_max           0.002 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Zn1 Zn 0.24420(7) 0.75933(5) 0.24793(4) 0.01873(18) Uani 1 1 d . . . . . 
N1 N 0.0739(5) 0.3203(4) -0.0186(3) 0.0252(10) Uani 1 1 d . . . . . 
N2 N 0.1825(5) 0.4591(4) 0.0088(3) 0.0199(9) Uani 1 1 d . . . . . 
C3 C 0.1708(5) 0.5303(5) 0.0891(3) 0.0156(10) Uani 1 1 d . . . . . 
O3 O 0.2574(4) 0.6571(4) 0.1300(2) 0.0184(8) Uani 1 1 d . U . . . 
C4 C 0.0515(6) 0.4352(5) 0.1137(3) 0.0223(12) Uani 1 1 d . . . . . 
C5 C -0.0030(6) 0.3092(5) 0.0453(3) 0.0240(12) Uani 1 1 d . . . . . 
H5A H -0.084654 0.226462 0.044956 0.029 Uiso 1 1 calc R U . . . 
C6 C 0.2940(6) 0.5007(6) -0.0412(3) 0.0245(13) Uani 1 1 d . . . . . 
C7 C 0.3228(6) 0.4006(8) -0.1012(3) 0.0351(14) Uani 1 1 d . . . . . 
H7A H 0.263766 0.304320 -0.111166 0.042 Uiso 1 1 calc R U . . . 
C8 C 0.4382(7) 0.4423(8) -0.1465(4) 0.0490(19) Uani 1 1 d . . . . . 
H8A H 0.459064 0.373842 -0.187160 0.059 Uiso 1 1 calc R U . . . 
C9 C 0.5250(8) 0.5840(8) -0.1334(4) 0.0460(18) Uani 1 1 d . . . . . 
H9A H 0.605834 0.611673 -0.163778 0.055 Uiso 1 1 calc R U . . . 
C10 C 0.4917(7) 0.6812(8) -0.0767(4) 0.0465(17) Uani 1 1 d . . . . . 
H10A H 0.548327 0.777423 -0.068523 0.056 Uiso 1 1 calc R U . . . 
C11 C 0.3756(7) 0.6415(6) -0.0302(4) 0.0339(14) Uani 1 1 d . . . . . 
H11A H 0.352543 0.710322 0.008771 0.041 Uiso 1 1 calc R U . . . 
C12 C -0.0064(6) 0.4706(6) 0.1921(3) 0.0203(11) Uani 1 1 d . . . . . 
O12 O 0.0394(4) 0.5871(4) 0.2449(2) 0.0215(8) Uani 1 1 d . . . . . 
O13 O -0.1199(4) 0.3603(3) 0.2019(2) 0.0249(8) Uani 1 1 d . . . . . 
C14 C -0.1880(6) 0.3884(6) 0.2777(3) 0.0296(13) Uani 1 1 d . . . . . 
H14A H -0.295093 0.318280 0.265910 0.035 Uiso 1 1 calc R U . . . 
H14B H -0.194069 0.481685 0.287861 0.035 Uiso 1 1 calc R U . . . 
C15 C -0.0903(7) 0.3833(6) 0.3593(4) 0.0421(15) Uani 1 1 d . . . . . 
H15A H -0.074380 0.295048 0.346886 0.063 Uiso 1 1 calc R U . . . 
H15B H -0.144220 0.390421 0.407831 0.063 Uiso 1 1 calc R U . . . 
H15C H 0.010794 0.461285 0.375795 0.063 Uiso 1 1 calc R U . . . 
N21 N 0.3622(5) 0.9202(4) 0.5872(3) 0.0234(10) Uani 1 1 d . . . . . 
N22 N 0.2937(5) 0.9526(4) 0.5177(3) 0.0203(9) Uani 1 1 d . . . . . 
C23 C 0.2934(5) 0.8715(5) 0.4382(3) 0.0193(11) Uani 1 1 d . . . . . 
O23 O 0.2375(3) 0.8735(3) 0.3621(2) 0.0161(7) Uani 1 1 d . U . . . 
C24 C 0.3626(5) 0.7781(5) 0.4576(3) 0.0182(11) Uani 1 1 d . . . . . 
C25 C 0.4031(6) 0.8171(5) 0.5506(3) 0.0251(12) Uani 1 1 d . . . . . 
H25A H 0.453978 0.773828 0.583051 0.030 Uiso 1 1 calc R U . . . 
C26 C 0.2316(5) 1.0593(5) 0.5373(3) 0.0221(11) Uani 1 1 d . . . . . 
C27 C 0.2166(6) 1.1109(6) 0.6213(4) 0.0328(13) Uani 1 1 d . . . . . 
H27A H 0.253831 1.080047 0.667618 0.039 Uiso 1 1 calc R U . . . 
C28 C 0.1477(7) 1.2077(6) 0.6387(4) 0.0407(15) Uani 1 1 d . . . . . 
H28A H 0.136467 1.241462 0.696886 0.049 Uiso 1 1 calc R U . . . 
C29 C 0.0958(6) 1.2550(6) 0.5738(4) 0.0327(14) Uani 1 1 d . . . . . 
H29A H 0.046589 1.319890 0.586182 0.039 Uiso 1 1 calc R U . . . 
C30 C 0.1150(7) 1.2085(6) 0.4906(4) 0.0358(14) Uani 1 1 d . . . . . 
H30A H 0.082797 1.244113 0.445494 0.043 Uiso 1 1 calc R U . . . 
C31 C 0.1816(6) 1.1091(5) 0.4716(4) 0.0303(13) Uani 1 1 d . . . . . 
H31A H 0.192495 1.075660 0.413329 0.036 Uiso 1 1 calc R U . . . 
C32 C 0.3958(6) 0.6786(5) 0.3964(3) 0.0190(11) Uani 1 1 d . . . . . 
O32 O 0.3690(4) 0.6593(4) 0.3152(2) 0.0217(8) Uani 1 1 d . . . . . 
O33 O 0.4594(4) 0.6032(4) 0.4321(2) 0.0256(8) Uani 1 1 d . . . . . 
C34 C 0.4986(6) 0.4999(5) 0.3758(3) 0.0258(12) Uani 1 1 d . . . . . 
H34A H 0.583413 0.483784 0.409842 0.031 Uiso 1 1 calc R U . . . 
H34B H 0.536977 0.534523 0.327281 0.031 Uiso 1 1 calc R U . . . 
C35 C 0.3609(7) 0.3648(5) 0.3380(4) 0.0370(14) Uani 1 1 d . . . . . 
H35A H 0.280055 0.378911 0.300418 0.056 Uiso 1 1 calc R U . . . 
H35B H 0.319774 0.332549 0.385997 0.056 Uiso 1 1 calc R U . . . 
H35C H 0.392959 0.294785 0.303047 0.056 Uiso 1 1 calc R U . . . 
O40 O 0.4566(4) 0.9165(4) 0.2480(2) 0.0297(10) Uani 1 1 d D . . . . 
H40 H 0.500(3) 0.9674(16) 0.3045(3) 0.07(3) Uiso 1 1 d D . . . . 
C41 C 0.4851(8) 0.9884(7) 0.1848(5) 0.0370(19) Uani 0.831(10) 1 d D U P A 1 
H41A H 0.487666 1.083776 0.208840 0.044 Uiso 0.831(10) 1 calc R U P A 1 
H41B H 0.398642 0.940258 0.132107 0.044 Uiso 0.831(10) 1 calc R U P A 1 
C42 C 0.6354(9) 0.9978(9) 0.1584(6) 0.049(2) Uani 0.831(10) 1 d D U P A 1 
H42A H 0.646724 1.042860 0.111242 0.074 Uiso 0.831(10) 1 calc R U P A 1 
H42C H 0.635577 0.903882 0.137323 0.074 Uiso 0.831(10) 1 calc R U P A 1 
H42B H 0.722210 1.052969 0.209215 0.074 Uiso 0.831(10) 1 calc R U P A 1 
C41' C 0.551(4) 0.937(4) 0.1853(19) 0.034(5) Uiso 0.169(10) 1 d D U P A 2 
H41C H 0.545159 0.845881 0.149222 0.041 Uiso 0.169(10) 1 calc R U P A 2 
H41D H 0.661072 0.992619 0.216457 0.041 Uiso 0.169(10) 1 calc R U P A 2 
C42' C 0.498(5) 1.013(4) 0.126(2) 0.062(10) Uiso 0.169(10) 1 d D U P A 2 
H42D H 0.564237 1.026088 0.083459 0.093 Uiso 0.169(10) 1 calc R U P A 2 
H42E H 0.389719 0.957292 0.094629 0.093 Uiso 0.169(10) 1 calc R U P A 2 
H42F H 0.505461 1.103814 0.161765 0.093 Uiso 0.169(10) 1 calc R U P A 2 
O50 O 0.1086(4) 0.8479(4) 0.1809(2) 0.0262(9) Uani 1 1 d D . . . . 
H50 H 0.0428(13) 0.7871(13) 0.1308(4) 0.045(19) Uiso 1 1 d D . . . . 
C51 C 0.0807(8) 0.9732(6) 0.2111(4) 0.0449(17) Uani 1 1 d . . . . . 
H51A H 0.166658 1.038432 0.261280 0.054 Uiso 1 1 calc R U . . . 
H51B H -0.016865 0.950435 0.232707 0.054 Uiso 1 1 calc R U . . . 
C52 C 0.0681(10) 1.0432(7) 0.1427(5) 0.070(3) Uani 1 1 d . . . . . 
H52A H -0.024368 0.983706 0.095925 0.104 Uiso 1 1 calc R U . . . 
H52B H 0.161115 1.060243 0.117974 0.104 Uiso 1 1 calc R U . . . 
H52C H 0.058989 1.132241 0.168692 0.104 Uiso 1 1 calc R U . . . 
  
  
_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 
Zn1 O23 1.969(3) . ? 
Zn1 O3 1.992(3) . ? 
Zn1 O40 2.123(4) . ? 
Zn1 O50 2.139(3) . ? 
Zn1 O12 2.146(3) . ? 
Zn1 O32 2.169(3) . ? 
N1 C5 1.326(6) . ? 
N1 N2 1.409(6) . ? 
N2 C3 1.372(6) . ? 
N2 C6 1.408(7) . ? 
C3 O3 1.277(5) . ? 
C3 C4 1.399(7) . ? 
C4 C5 1.408(7) . ? 
C4 C12 1.449(7) . ? 
C6 C7 1.386(7) . ? 
C6 C11 1.390(8) . ? 
C7 C8 1.381(8) . ? 
C8 C9 1.401(9) . ? 
C9 C10 1.360(9) . ? 
C10 C11 1.396(8) . ? 
C12 O12 1.227(6) . ? 
C12 O13 1.348(6) . ? 
O13 C14 1.458(6) . ? 
C14 C15 1.519(8) . ? 
N21 C25 1.318(6) . ? 
N21 N22 1.383(6) . ? 
N22 C23 1.363(6) . ? 
N22 C26 1.432(6) . ? 
C23 O23 1.272(6) . ? 
C23 C24 1.424(6) . ? 
C24 C25 1.414(7) . ? 
C24 C32 1.415(7) . ? 
C26 C27 1.374(7) . ? 
C26 C31 1.380(8) . ? 
C27 C28 1.384(8) . ? 
C28 C29 1.358(9) . ? 
C29 C30 1.367(8) . ? 
C30 C31 1.393(7) . ? 
C32 O32 1.246(6) . ? 
C32 O33 1.330(6) . ? 
O33 C34 1.434(6) . ? 
C34 C35 1.500(8) . ? 
O40 C41 1.401(7) . ? 
O40 C41' 1.43(2) . ? 
C41 C42 1.496(10) . ? 
C41' C42' 1.51(2) . ? 
O50 C51 1.432(6) . ? 
C51 C52 1.471(9) . ? 
  
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 
O23 Zn1 O3 175.69(12) . . ? 
O23 Zn1 O40 90.32(13) . . ? 
O3 Zn1 O40 86.28(13) . . ? 
O23 Zn1 O50 90.13(13) . . ? 
O3 Zn1 O50 87.36(13) . . ? 
O40 Zn1 O50 92.31(13) . . ? 
O23 Zn1 O12 93.11(14) . . ? 
O3 Zn1 O12 90.46(14) . . ? 
O40 Zn1 O12 174.80(12) . . ? 
O50 Zn1 O12 91.58(13) . . ? 
O23 Zn1 O32 90.18(13) . . ? 
O3 Zn1 O32 92.52(13) . . ? 
O40 Zn1 O32 91.06(13) . . ? 
O50 Zn1 O32 176.62(13) . . ? 
O12 Zn1 O32 85.04(11) . . ? 
C5 N1 N2 105.0(4) . . ? 
C3 N2 C6 129.4(4) . . ? 
C3 N2 N1 111.2(4) . . ? 
C6 N2 N1 119.0(4) . . ? 
O3 C3 N2 124.2(4) . . ? 
O3 C3 C4 129.9(4) . . ? 
N2 C3 C4 105.8(4) . . ? 
C3 O3 Zn1 124.3(3) . . ? 
C3 C4 C5 106.4(4) . . ? 
C3 C4 C12 124.0(5) . . ? 
C5 C4 C12 129.5(5) . . ? 
N1 C5 C4 111.6(5) . . ? 
C7 C6 C11 119.9(6) . . ? 
C7 C6 N2 119.7(5) . . ? 
C11 C6 N2 120.4(5) . . ? 
C8 C7 C6 119.3(7) . . ? 
C7 C8 C9 121.0(6) . . ? 
C10 C9 C8 119.0(6) . . ? 
C9 C10 C11 120.9(7) . . ? 
C6 C11 C10 119.6(6) . . ? 
O12 C12 O13 122.0(5) . . ? 
O12 C12 C4 125.4(5) . . ? 
O13 C12 C4 112.6(4) . . ? 
C12 O12 Zn1 124.6(3) . . ? 
C12 O13 C14 116.0(4) . . ? 
O13 C14 C15 110.4(4) . . ? 
C25 N21 N22 105.3(4) . . ? 
C23 N22 N21 112.2(4) . . ? 
C23 N22 C26 129.6(4) . . ? 
N21 N22 C26 118.2(4) . . ? 
O23 C23 N22 127.8(4) . . ? 
O23 C23 C24 126.5(4) . . ? 
N22 C23 C24 105.6(4) . . ? 
C23 O23 Zn1 127.1(3) . . ? 
C25 C24 C32 128.5(4) . . ? 
C25 C24 C23 104.5(4) . . ? 
C32 C24 C23 126.7(4) . . ? 
N21 C25 C24 112.4(4) . . ? 
C27 C26 C31 118.8(5) . . ? 
C27 C26 N22 120.7(5) . . ? 
C31 C26 N22 120.5(5) . . ? 
C26 C27 C28 120.4(5) . . ? 
C29 C28 C27 120.9(5) . . ? 
C28 C29 C30 119.5(5) . . ? 
C29 C30 C31 120.3(5) . . ? 
C26 C31 C30 120.0(5) . . ? 
O32 C32 O33 120.9(5) . . ? 
O32 C32 C24 124.7(5) . . ? 
O33 C32 C24 114.5(4) . . ? 
C32 O32 Zn1 124.3(3) . . ? 
C32 O33 C34 119.0(4) . . ? 
O33 C34 C35 111.4(4) . . ? 
C41 O40 Zn1 126.9(4) . . ? 
C41' O40 Zn1 134.3(16) . . ? 
O40 C41 C42 112.4(6) . . ? 
O40 C41' C42' 111(2) . . ? 
C51 O50 Zn1 130.4(3) . . ? 
O50 C51 C52 113.4(6) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O40 H40 N21  0.9000(2) 1.884(10) 2.764(5) 165(3) 2_676 yes 
O50 H50 N1  0.9000(2) 1.857(5) 2.749(5) 171.0(11) 2_565 yes 
  
_refine_diff_density_max    2.332 
_refine_diff_density_min   -0.726 
_refine_diff_density_rms    0.138 
  
  
  
#===END

