 
data_74
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C29 H27 N5 O8 U' 
_chemical_formula_sum 
 'C29 H27 N5 O8 U' 
_chemical_formula_weight          811.58 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'U'  'U'  -4.3638  13.4090 
 '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                    8.4921(3) 
_cell_length_b                    9.9003(4) 
_cell_length_c                    17.7436(8) 
_cell_angle_alpha                 85.718(4) 
_cell_angle_beta                  79.551(4) 
_cell_angle_gamma                 78.564(4) 
_cell_volume                      1436.75(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     10832 
_cell_measurement_theta_min       2.5200 
_cell_measurement_theta_max       67.7430 
  
_exptl_crystal_description        plates 
_exptl_crystal_colour             Yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.876 
_exptl_crystal_F_000              784 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_absorpt_coefficient_mu     16.415 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    sphere 
_exptl_crystal_size_rad           0.100
_exptl_absorpt_correction_T_min   0.10888 
_exptl_absorpt_correction_T_max   0.20172 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Spherical absorption correction 
using equivalent radius and absorption coefficient. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Rotating-anode X-ray tube' 
_diffrn_measurement_device_type   'XtaLAB AFC11 (RCD3): quarter-chi single' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             15758 
_diffrn_reflns_av_unetI/netI      0.0540 
_diffrn_reflns_av_R_equivalents   0.0744 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.534 
_diffrn_reflns_theta_max          68.467 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.972 
_diffrn_measured_fraction_theta_full  0.988 
_diffrn_reflns_Laue_measured_fraction_max    0.972 
_diffrn_reflns_Laue_measured_fraction_full   0.988 
_diffrn_reflns_point_group_measured_fraction_max   0.972 
_diffrn_reflns_point_group_measured_fraction_full  0.988 
_reflns_number_total              5139 
_reflns_number_gt                 4573 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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. 
; 
  
_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           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0849P)²+11.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          5139 
_refine_ls_number_parameters      408 
_refine_ls_number_restraints      29 
_refine_ls_R_factor_all           0.0667 
_refine_ls_R_factor_gt            0.0603 
_refine_ls_wR_factor_ref          0.1671 
_refine_ls_wR_factor_gt           0.1613 
_refine_ls_goodness_of_fit_ref    1.079 
_refine_ls_restrained_S_all       1.077 
_refine_ls_shift/su_max           0.000 
_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 
U1 U 0.53067(5) 0.34252(4) 0.24384(2) 0.05773(18) Uani 1 1 d . . . . . 
N1 N 0.4959(11) 0.7550(9) 0.0193(6) 0.056(2) Uani 1 1 d . . . . . 
N2 N 0.5717(10) 0.7164(9) 0.0840(5) 0.050(2) Uani 1 1 d . . . . . 
C3 C 0.5041(13) 0.6166(10) 0.1283(6) 0.048(2) Uani 1 1 d . . . . . 
O3 O 0.5466(9) 0.5637(8) 0.1912(5) 0.0566(18) Uani 1 1 d . . . . . 
C4 C 0.3806(13) 0.5899(12) 0.0912(6) 0.051(2) Uani 1 1 d . . . . . 
C5 C 0.3857(13) 0.6782(11) 0.0246(6) 0.050(2) Uani 1 1 d . . . . . 
H5A H 0.316375 0.681298 -0.012136 0.060 Uiso 1 1 calc R U . . . 
C6 C 0.6891(13) 0.7902(13) 0.0987(8) 0.063(3) Uani 1 1 d . . . . . 
C7 C 0.7087(13) 0.9102(12) 0.0552(8) 0.062(3) Uani 1 1 d . . . . . 
H7A H 0.643215 0.942992 0.017096 0.074 Uiso 1 1 calc R U . . . 
C8 C 0.8255(16) 0.9810(14) 0.0684(9) 0.077(4) Uani 1 1 d . . . . . 
H8A H 0.838514 1.064802 0.040327 0.092 Uiso 1 1 calc R U . . . 
C9 C 0.922(2) 0.930(2) 0.1218(13) 0.118(8) Uani 1 1 d . . . . . 
H9A H 1.003052 0.978895 0.130065 0.141 Uiso 1 1 calc R U . . . 
C10 C 0.904(2) 0.811(2) 0.1633(14) 0.130(9) Uani 1 1 d . . . . . 
H10A H 0.972426 0.777471 0.200172 0.156 Uiso 1 1 calc R U . . . 
C11 C 0.7880(17) 0.7384(18) 0.1525(11) 0.094(6) Uani 1 1 d . . . . . 
H11A H 0.775870 0.654927 0.181053 0.113 Uiso 1 1 calc R U . . . 
O12 O 0.2972(13) 0.4201(10) 0.1795(5) 0.077(3) Uani 1 1 d . . . . . 
C12 C 0.301(3) 0.480(3) 0.1190(14) 0.049(5) Uani 0.51(2) 1 d D U P A 1 
O13 O 0.186(2) 0.4650(19) 0.0814(9) 0.048(4) Uani 0.51(2) 1 d D U P A 1 
C14 C 0.096(2) 0.353(2) 0.1097(12) 0.049(5) Uani 0.51(2) 1 d D U P A 1 
H14A H 0.047652 0.364414 0.164423 0.058 Uiso 0.51(2) 1 calc R U P A 1 
H14B H 0.171463 0.262544 0.104760 0.058 Uiso 0.51(2) 1 calc R U P A 1 
C15 C -0.033(2) 0.358(2) 0.0635(13) 0.052(5) Uani 0.51(2) 1 d D U P A 1 
H15A H 0.016211 0.340924 0.009960 0.078 Uiso 0.51(2) 1 calc R U P A 1 
H15B H -0.103865 0.449545 0.066601 0.078 Uiso 0.51(2) 1 calc R U P A 1 
H15C H -0.098184 0.287729 0.083418 0.078 Uiso 0.51(2) 1 calc R U P A 1 
C12' C 0.256(3) 0.507(3) 0.1200(18) 0.047(7) Uiso 0.49(2) 1 d D U P A 2 
O13' O 0.129(2) 0.5167(19) 0.0856(9) 0.048(4) Uiso 0.49(2) 1 d D U P A 2 
C14' C 0.011(3) 0.426(2) 0.1132(12) 0.052(5) Uiso 0.49(2) 1 d D U P A 2 
H14C H -0.098721 0.472502 0.104162 0.062 Uiso 0.49(2) 1 calc R U P A 2 
H14D H 0.006092 0.406154 0.168987 0.062 Uiso 0.49(2) 1 calc R U P A 2 
C15' C 0.061(3) 0.295(2) 0.0720(15) 0.060(6) Uiso 0.49(2) 1 d D U P A 2 
H15D H 0.057354 0.314747 0.017307 0.090 Uiso 0.49(2) 1 calc R U P A 2 
H15E H -0.012982 0.232451 0.092952 0.090 Uiso 0.49(2) 1 calc R U P A 2 
H15F H 0.172660 0.252587 0.078447 0.090 Uiso 0.49(2) 1 calc R U P A 2 
N21 N 0.8233(14) 0.0286(12) 0.4676(9) 0.086(4) Uani 1 1 d . . . . . 
N22 N 0.7337(12) 0.0170(10) 0.4116(6) 0.061(2) Uani 1 1 d . . . . . 
C23 C 0.7205(13) 0.1306(12) 0.3625(7) 0.057(3) Uani 1 1 d . . . . . 
O23 O 0.6426(14) 0.1459(8) 0.3070(5) 0.076(3) Uani 1 1 d . . . . . 
C24 C 0.8090(14) 0.2179(13) 0.3871(9) 0.066(3) Uani 1 1 d . . . . . 
C25 C 0.868(2) 0.1488(16) 0.4517(12) 0.100(6) Uani 1 1 d . . . . . 
H25A H 0.932482 0.185090 0.480623 0.120 Uiso 1 1 calc R U . . . 
C26 C 0.6585(13) -0.1022(11) 0.4137(7) 0.052(2) Uani 1 1 d . . . . . 
C27 C 0.6328(14) -0.1774(13) 0.4822(7) 0.059(3) Uani 1 1 d . . . . . 
H27A H 0.663250 -0.149962 0.526803 0.071 Uiso 1 1 calc R U . . . 
C28 C 0.5615(15) -0.2941(12) 0.4854(7) 0.057(3) Uani 1 1 d . . . . . 
H28A H 0.543581 -0.346366 0.532244 0.069 Uiso 1 1 calc R U . . . 
C29 C 0.5185(18) -0.3320(13) 0.4218(8) 0.071(3) Uani 1 1 d . . . . . 
H29A H 0.470049 -0.411251 0.424162 0.085 Uiso 1 1 calc R U . . . 
C30 C 0.543(3) -0.2582(14) 0.3539(9) 0.096(6) Uani 1 1 d . . . . . 
H30A H 0.512063 -0.286354 0.309686 0.115 Uiso 1 1 calc R U . . . 
C31 C 0.614(3) -0.1431(13) 0.3492(8) 0.091(5) Uani 1 1 d . . . . . 
H31A H 0.631909 -0.092307 0.301866 0.109 Uiso 1 1 calc R U . . . 
C32 C 0.8305(13) 0.3465(12) 0.3472(8) 0.064(3) Uani 1 1 d . . . . . 
O32 O 0.7653(10) 0.3944(8) 0.2911(5) 0.061(2) Uani 1 1 d . . . . . 
O33 O 0.9323(11) 0.4090(10) 0.3742(7) 0.085(3) Uani 1 1 d . . . . . 
C34 C 0.9621(19) 0.5422(16) 0.3377(12) 0.095(6) Uani 1 1 d . . . . . 
H34A H 0.859076 0.600232 0.326596 0.114 Uiso 1 1 calc R U . . . 
H34B H 1.040358 0.527925 0.289054 0.114 Uiso 1 1 calc R U . . . 
C35 C 1.0310(16) 0.6096(14) 0.3940(9) 0.073(4) Uani 1 1 d . . . . . 
H35A H 1.034760 0.705489 0.376843 0.110 Uiso 1 1 calc R U . . . 
H35B H 1.141471 0.559722 0.397501 0.110 Uiso 1 1 calc R U . . . 
H35C H 0.961765 0.607626 0.444566 0.110 Uiso 1 1 calc R U . . . 
N41 N 0.3620(17) 0.1556(11) 0.2452(6) 0.075(3) Uani 1 1 d . . . . . 
C42 C 0.266(3) 0.118(2) 0.3117(9) 0.115(8) Uani 1 1 d . . . . . 
H42A H 0.244581 0.174814 0.354662 0.138 Uiso 1 1 calc R U . . . 
C43 C 0.201(3) -0.001(2) 0.3171(9) 0.117(8) Uani 1 1 d . . . . . 
H43A H 0.145174 -0.030683 0.364823 0.141 Uiso 1 1 calc R U . . . 
C44 C 0.219(2) -0.0749(16) 0.2528(10) 0.087(5) Uani 1 1 d . . . . . 
H44A H 0.169342 -0.153592 0.255078 0.105 Uiso 1 1 calc R U . . . 
C45 C 0.3069(16) -0.0354(12) 0.1857(8) 0.066(3) Uani 1 1 d . . . . . 
H45A H 0.319505 -0.085484 0.140643 0.079 Uiso 1 1 calc R U . . . 
C46 C 0.3768(16) 0.0781(13) 0.1847(7) 0.063(3) Uani 1 1 d . . . . . 
H46A H 0.440105 0.103568 0.137871 0.075 Uiso 1 1 calc R U . . . 
O50 O 0.4122(12) 0.3990(10) 0.3298(5) 0.074(3) Uani 1 1 d . . . . . 
O60 O 0.6446(15) 0.2822(11) 0.1574(5) 0.085(3) Uani 1 1 d . . . . . 
  
  
_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 
U1 O50 1.731(10) . ? 
U1 O60 1.736(11) . ? 
U1 O23 2.297(9) . ? 
U1 O3 2.335(7) . ? 
U1 O12 2.430(10) . ? 
U1 O32 2.452(8) . ? 
U1 N41 2.551(11) . ? 
N1 C5 1.304(14) . ? 
N1 N2 1.409(13) . ? 
N2 C3 1.367(13) . ? 
N2 C6 1.416(15) . ? 
C3 O3 1.279(13) . ? 
C3 C4 1.410(16) . ? 
C4 C12 1.40(3) . ? 
C4 C5 1.416(15) . ? 
C4 C12' 1.46(3) . ? 
C6 C11 1.388(18) . ? 
C6 C7 1.389(16) . ? 
C7 C8 1.383(17) . ? 
C8 C9 1.37(2) . ? 
C9 C10 1.37(2) . ? 
C10 C11 1.38(2) . ? 
O12 C12 1.19(3) . ? 
O12 C12' 1.36(3) . ? 
C12 O13 1.32(2) . ? 
O13 C14 1.475(18) . ? 
C14 C15 1.48(2) . ? 
C12' O13' 1.32(2) . ? 
O13' C14' 1.473(19) . ? 
C14' C15' 1.48(2) . ? 
N21 C25 1.314(17) . ? 
N21 N22 1.381(16) . ? 
N22 C23 1.370(14) . ? 
N22 C26 1.444(15) . ? 
C23 O23 1.268(15) . ? 
C23 C24 1.391(19) . ? 
C24 C25 1.41(2) . ? 
C24 C32 1.438(16) . ? 
C26 C31 1.378(19) . ? 
C26 C27 1.383(16) . ? 
C27 C28 1.400(17) . ? 
C28 C29 1.348(19) . ? 
C29 C30 1.366(19) . ? 
C30 C31 1.38(2) . ? 
C32 O32 1.244(15) . ? 
C32 O33 1.328(16) . ? 
O33 C34 1.472(15) . ? 
C34 C35 1.50(2) . ? 
N41 C46 1.340(16) . ? 
N41 C42 1.377(19) . ? 
C42 C43 1.39(2) . ? 
C43 C44 1.37(2) . ? 
C44 C45 1.36(2) . ? 
C45 C46 1.369(16) . ? 
  
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 
O50 U1 O60 178.0(4) . . ? 
O50 U1 O23 89.4(4) . . ? 
O60 U1 O23 90.2(4) . . ? 
O50 U1 O3 94.8(4) . . ? 
O60 U1 O3 86.5(4) . . ? 
O23 U1 O3 149.8(3) . . ? 
O50 U1 O12 89.8(4) . . ? 
O60 U1 O12 89.1(4) . . ? 
O23 U1 O12 137.5(3) . . ? 
O3 U1 O12 72.5(3) . . ? 
O50 U1 O32 87.7(3) . . ? 
O60 U1 O32 94.1(4) . . ? 
O23 U1 O32 73.2(3) . . ? 
O3 U1 O32 77.1(3) . . ? 
O12 U1 O32 149.2(3) . . ? 
O50 U1 N41 89.4(4) . . ? 
O60 U1 N41 88.6(4) . . ? 
O23 U1 N41 69.8(4) . . ? 
O3 U1 N41 140.0(3) . . ? 
O12 U1 N41 67.8(3) . . ? 
O32 U1 N41 142.8(3) . . ? 
C5 N1 N2 105.2(9) . . ? 
C3 N2 N1 111.0(8) . . ? 
C3 N2 C6 129.5(9) . . ? 
N1 N2 C6 119.2(8) . . ? 
O3 C3 N2 124.8(10) . . ? 
O3 C3 C4 129.1(10) . . ? 
N2 C3 C4 106.1(9) . . ? 
C3 O3 U1 127.4(7) . . ? 
C12 C4 C3 119.1(12) . . ? 
C12 C4 C5 135.3(13) . . ? 
C3 C4 C5 105.0(9) . . ? 
C3 C4 C12' 128.2(14) . . ? 
C5 C4 C12' 126.1(14) . . ? 
N1 C5 C4 112.7(10) . . ? 
C11 C6 C7 121.3(12) . . ? 
C11 C6 N2 120.0(11) . . ? 
C7 C6 N2 118.6(10) . . ? 
C8 C7 C6 118.7(11) . . ? 
C9 C8 C7 120.0(12) . . ? 
C10 C9 C8 120.9(14) . . ? 
C9 C10 C11 120.8(14) . . ? 
C10 C11 C6 118.3(13) . . ? 
C12 O12 U1 125.0(14) . . ? 
C12' O12 U1 138.6(11) . . ? 
O12 C12 O13 114(2) . . ? 
O12 C12 C4 128.8(16) . . ? 
O13 C12 C4 114.6(18) . . ? 
C12 O13 C14 116.6(16) . . ? 
O13 C14 C15 108.3(15) . . ? 
O13' C12' O12 128(2) . . ? 
O13' C12' C4 120(2) . . ? 
O12 C12' C4 111.6(16) . . ? 
C12' O13' C14' 118.7(18) . . ? 
O13' C14' C15' 109.5(17) . . ? 
C25 N21 N22 104.2(11) . . ? 
C23 N22 N21 112.3(10) . . ? 
C23 N22 C26 128.2(11) . . ? 
N21 N22 C26 119.3(9) . . ? 
O23 C23 N22 124.5(11) . . ? 
O23 C23 C24 130.0(11) . . ? 
N22 C23 C24 105.5(11) . . ? 
C23 O23 U1 130.5(7) . . ? 
C23 C24 C25 105.2(11) . . ? 
C23 C24 C32 122.1(12) . . ? 
C25 C24 C32 132.6(13) . . ? 
N21 C25 C24 112.7(14) . . ? 
C31 C26 C27 119.7(11) . . ? 
C31 C26 N22 121.7(11) . . ? 
C27 C26 N22 118.6(11) . . ? 
C26 C27 C28 119.7(11) . . ? 
C29 C28 C27 119.7(11) . . ? 
C28 C29 C30 121.0(13) . . ? 
C29 C30 C31 120.4(14) . . ? 
C26 C31 C30 119.6(12) . . ? 
O32 C32 O33 122.2(10) . . ? 
O32 C32 C24 124.1(12) . . ? 
O33 C32 C24 113.6(11) . . ? 
C32 O32 U1 131.4(7) . . ? 
C32 O33 C34 118.0(10) . . ? 
O33 C34 C35 106.1(13) . . ? 
C46 N41 C42 116.5(12) . . ? 
C46 N41 U1 122.1(9) . . ? 
C42 N41 U1 121.0(9) . . ? 
N41 C42 C43 121.3(16) . . ? 
C44 C43 C42 119.2(14) . . ? 
C45 C44 C43 119.9(12) . . ? 
C44 C45 C46 118.4(13) . . ? 
N41 C46 C45 124.4(12) . . ? 
  
_refine_diff_density_max    2.952 
_refine_diff_density_min   -3.015 
_refine_diff_density_rms    0.192 
  
  
  
# start Validation Reply Form
_vrf_PLAT342_74
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02059 Ang.  
RESPONSE: ...
The data set was clearly twinned, but despite numerous efforts the best
results coming from *not* modelling the twinning. See the supporting
information for more details.
;
_vrf_PLAT971_74
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From U1              2.97 eA-3  
RESPONSE: ...
A hardware failure meant that face-indexing could not be done, and so only
an approximate spherical absorption correction could be performed. See the
supporting information for more details.
;
_vrf_PLAT972_74
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From U1             -2.91 eA-3  
RESPONSE: ...
see _vrf_PLAT971_74 above
;
# end Validation Reply Form

#===END




