 
data_C_FCOF_5
# start Validation Reply Form
_vrf_RINTA01_C_FCOF_5
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data for refinement was merged from 16 cRED datasets.
;
_vrf_PLAT020_C_FCOF_5
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.479 Report
RESPONSE: The data for refinement was merged from 16 cRED datasets.
;
_vrf_PLAT082_C_FCOF_5
;
PROBLEM: High R1 Value ..................................       0.22 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT084_C_FCOF_5
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.54 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
# end Validation Reply Form
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C63 H46 N4 O4'
_chemical_formula_sum
 'C63 H46 N4 O4' 
_chemical_formula_weight          923.04

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0000   0.0000
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            13
_space_group_name_H-M_alt         'P 2/c'
_space_group_name_Hall            '-P 2yc'
 
_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+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 
_cell_length_a                    10.9511(2)
_cell_length_b                    7.7945(1)
_cell_length_c                    26.8214(6)
_cell_angle_alpha                 90
_cell_angle_beta                  95.247(3)
_cell_angle_gamma                 90
_cell_volume                      2279.85(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     96(2)
_cell_measurement_reflns_used     49801
_cell_measurement_theta_min       0.052
_cell_measurement_theta_max       0.923
 
_exptl_crystal_description        octahedron
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.345          
_exptl_crystal_F_000              506
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.000
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       96(2)
_diffrn_radiation_wavelength      0.0251
_diffrn_radiation_type            electron
_diffrn_source                    electron
_diffrn_measurement_device_type   'TEM JEOL2100'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             49801
_diffrn_reflns_av_unetI/netI      0.2866
_diffrn_reflns_av_R_equivalents   0.4791
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          0.066
_diffrn_reflns_theta_max          0.886
_diffrn_reflns_theta_full         0.863
_diffrn_measured_fraction_theta_max   0.887
_diffrn_measured_fraction_theta_full  0.935
_diffrn_reflns_Laue_measured_fraction_max    0.887
_diffrn_reflns_Laue_measured_fraction_full   0.935
_diffrn_reflns_point_group_measured_fraction_max   0.887
_diffrn_reflns_point_group_measured_fraction_full  0.935
_reflns_number_total              3973
_reflns_number_gt                 2035
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_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)+(0.2000P)²] 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          3973
_refine_ls_number_parameters      273
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2963
_refine_ls_R_factor_gt            0.2192
_refine_ls_wR_factor_ref          0.5377
_refine_ls_wR_factor_gt           0.4981
_refine_ls_goodness_of_fit_ref    1.437
_refine_ls_restrained_S_all       1.437
_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
C001 C 0.6315(6) 1.2013(8) 0.3060(3) 0.060(3) Uani 1 1 d G . . . .
H001 H 0.693359 1.216279 0.284825 0.072 Uiso 1 1 calc R U . . .
C00B C 0.5237(6) 1.2958(7) 0.2984(2) 0.059(3) Uani 1 1 d G . . . .
C00X C 0.4313(5) 1.2735(7) 0.3300(3) 0.053(3) Uani 1 1 d G . . . .
H00X H 0.359190 1.336697 0.324890 0.064 Uiso 1 1 calc R U . . .
C006 C 0.4465(6) 1.1566(7) 0.3692(2) 0.054(3) Uani 1 1 d G . . . .
H006 H 0.384657 1.141688 0.390362 0.065 Uiso 1 1 calc R U . . .
C00S C 0.5543(6) 1.0621(7) 0.3768(2) 0.056(3) Uani 1 1 d G . . . .
C00L C 0.6467(5) 1.0845(7) 0.3452(3) 0.056(3) Uani 1 1 d G . . . .
H00L H 0.718827 1.021267 0.350298 0.067 Uiso 1 1 calc R U . . .
C003 C 0.6645(7) 0.4854(7) 0.43218(19) 0.058(3) Uani 1 1 d G . . . .
H003 H 0.667159 0.464982 0.398132 0.069 Uiso 1 1 calc R U . . .
C00E C 0.6237(7) 0.6428(6) 0.4485(2) 0.050(3) Uani 1 1 d G . . . .
C00F C 0.6197(7) 0.6733(5) 0.4994(2) 0.057(3) Uani 1 1 d G . . . .
H00F H 0.592476 0.778679 0.510291 0.068 Uiso 1 1 calc R U . . .
C00M C 0.6564(7) 0.5464(7) 0.53395(19) 0.063(4) Uani 1 1 d G . . . .
H00M H 0.653754 0.566820 0.567990 0.075 Uiso 1 1 calc R U . . .
C002 C 0.6972(6) 0.3890(6) 0.5176(2) 0.055(3) Uani 1 1 d G . . . .
C00C C 0.7012(7) 0.3585(5) 0.4667(2) 0.055(3) Uani 1 1 d G . . . .
H00C H 0.728439 0.253118 0.455833 0.066 Uiso 1 1 calc R U . . .
O004 O 1.0001(10) 0.3310(8) 0.6044(4) 0.058(3) Uani 1 1 d . . . . .
C005 C 1.0030(11) 0.1586(10) 0.5285(4) 0.054(3) Uani 1 1 d . . . . .
C007 C 0.6779(6) 1.2094(7) 0.6950(2) 0.066(4) Uani 1 1 d G . . . .
H007 H 0.670644 1.143974 0.665860 0.079 Uiso 1 1 calc R U . . .
C00Q C 0.6020(6) 1.3505(8) 0.6994(2) 0.061(3) Uani 1 1 d G . . . .
H00Q H 0.543916 1.379351 0.673294 0.074 Uiso 1 1 calc R U . . .
C00O C 0.6129(6) 1.4483(6) 0.7429(2) 0.067(4) Uani 1 1 d G . . . .
C00R C 0.6997(6) 1.4052(6) 0.7820(2) 0.061(3) Uani 1 1 d G . . . .
H00R H 0.707023 1.470646 0.811081 0.073 Uiso 1 1 calc R U . . .
C00P C 0.7757(6) 1.2641(7) 0.7775(2) 0.052(3) Uani 1 1 d G . . . .
H00P H 0.833752 1.235271 0.803648 0.062 Uiso 1 1 calc R U . . .
C00K C 0.7648(6) 1.1663(6) 0.7340(3) 0.062(4) Uani 1 1 d G . . . .
C008 C 0.8898(10) 0.0652(9) 0.5186(4) 0.049(3) Uani 1 1 d . . . . .
C009 C 0.8943(11) -0.0919(10) 0.4928(4) 0.056(3) Uani 1 1 d . . . . .
H009 H 0.822964 -0.157244 0.489544 0.067 Uiso 1 1 calc R U . . .
C00A C 1.0122(12) 0.3327(11) 0.5514(5) 0.063(3) Uani 1 1 d . . . . .
H00A H 1.090931 0.382317 0.545665 0.075 Uiso 1 1 calc R U . . .
H00B H 0.948756 0.405294 0.535059 0.075 Uiso 1 1 calc R U . . .
N00D N 0.5681(10) 0.9373(10) 0.4205(4) 0.056(3) Uani 1 1 d . . . . .
N00G N 0.8357(12) 1.0017(11) 0.7285(5) 0.078(4) Uani 1 1 d . . . . .
O00H O 0.7426(9) 0.2793(9) 0.5553(4) 0.061(3) Uani 1 1 d . . . . .
C00N C 0.6019(12) 0.7832(10) 0.4093(5) 0.062(3) Uani 1 1 d . . . . .
H00N H 0.613149 0.757951 0.376098 0.074 Uiso 1 1 calc R U . . .
C00U C 0.500000 1.4218(17) 0.250000 0.077(7) Uani 1 2 d S T P . .
C00W C 0.9866(9) 0.8053(5) 0.6267(3) 0.083(5) Uani 1 1 d G . . . .
H00W H 1.003178 0.908248 0.611117 0.099 Uiso 1 1 calc R U . . .
C00Y C 0.9359(9) 0.8066(5) 0.6723(3) 0.060(3) Uani 1 1 d G . . . .
C00J C 0.9110(8) 0.6528(6) 0.6956(2) 0.062(4) Uani 1 1 d G . . . .
H00J H 0.877109 0.653635 0.726173 0.075 Uiso 1 1 calc R U . . .
C00V C 0.9369(8) 0.4977(5) 0.6733(3) 0.075(4) Uani 1 1 d G . . . .
H00V H 0.920343 0.394838 0.688846 0.090 Uiso 1 1 calc R U . . .
C00I C 0.9877(8) 0.4965(5) 0.6276(3) 0.068(4) Uani 1 1 d G . . . .
C00T C 1.0125(8) 0.6503(6) 0.6043(2) 0.062(4) Uani 1 1 d G . . . .
H00T H 1.046411 0.649446 0.573789 0.075 Uiso 1 1 calc R U . . .
C00Z C 0.7750(12) 0.1043(11) 0.5427(5) 0.065(4) Uani 1 1 d . . . . .
H00D H 0.707223 0.059243 0.520725 0.078 Uiso 1 1 calc R U . . .
H00E H 0.778139 0.038028 0.573361 0.078 Uiso 1 1 calc R U . . .
C010 C 0.8902(12) 0.9831(11) 0.6902(5) 0.068(4) Uani 1 1 d . . . . .
H010 H 0.904421 1.079790 0.671279 0.081 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
C001 C00B 1.3900 . ?
C001 C00L 1.3900 . ?
C001 H001 0.9300 . ?
C00B C00X 1.3900 . ?
C00B C00U 1.629(9) . ?
C00X C006 1.3900 . ?
C00X H00X 0.9300 . ?
C006 C00S 1.3900 . ?
C006 H006 0.9300 . ?
C00S C00L 1.3900 . ?
C00S N00D 1.520(10) . ?
C00L H00L 0.9300 . ?
C003 C00E 1.3900 . ?
C003 C00C 1.3900 . ?
C003 H003 0.9300 . ?
C00E C00F 1.3900 . ?
C00E C00N 1.522(11) . ?
C00F C00M 1.3900 . ?
C00F H00F 0.9300 . ?
C00M C002 1.3900 . ?
C00M H00M 0.9300 . ?
C002 O00H 1.382(12) . ?
C002 C00C 1.3900 . ?
C00C H00C 0.9300 . ?
O004 C00A 1.439(15) . ?
O004 C00I 1.444(8) . ?
C005 C009 1.407(14) 3_756 ?
C005 C008 1.441(16) . ?
C005 C00A 1.490(12) . ?
C007 C00Q 1.3900 . ?
C007 C00K 1.3900 . ?
C007 H007 0.9300 . ?
C00Q C00O 1.3900 . ?
C00Q H00Q 0.9300 . ?
C00O C00R 1.3900 . ?
C00O C00U 1.622(9) 3_686 ?
C00R C00P 1.3900 . ?
C00R H00R 0.9300 . ?
C00P C00K 1.3900 . ?
C00P H00P 0.9300 . ?
C00K N00G 1.514(9) . ?
C008 C009 1.410(12) . ?
C008 C00Z 1.496(13) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
N00D C00N 1.300(12) . ?
N00G C010 1.242(13) . ?
O00H C00Z 1.457(11) . ?
C00N H00N 0.9300 . ?
C00W C00Y 1.3900 . ?
C00W C00T 1.3900 . ?
C00W H00W 0.9300 . ?
C00Y C00J 1.3900 . ?
C00Y C010 1.555(9) . ?
C00J C00V 1.3900 . ?
C00J H00J 0.9300 . ?
C00V C00I 1.3900 . ?
C00V H00V 0.9300 . ?
C00I C00T 1.3900 . ?
C00T H00T 0.9300 . ?
C00Z H00D 0.9700 . ?
C00Z H00E 0.9700 . ?
C010 H010 0.9300 . ?
 
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
C00B C001 C00L 120.0 . . ?
C00B C001 H001 120.0 . . ?
C00L C001 H001 120.0 . . ?
C00X C00B C001 120.0 . . ?
C00X C00B C00U 119.3(4) . . ?
C001 C00B C00U 120.5(4) . . ?
C00B C00X C006 120.0 . . ?
C00B C00X H00X 120.0 . . ?
C006 C00X H00X 120.0 . . ?
C00S C006 C00X 120.0 . . ?
C00S C006 H006 120.0 . . ?
C00X C006 H006 120.0 . . ?
C006 C00S C00L 120.0 . . ?
C006 C00S N00D 118.4(5) . . ?
C00L C00S N00D 121.6(5) . . ?
C00S C00L C001 120.0 . . ?
C00S C00L H00L 120.0 . . ?
C001 C00L H00L 120.0 . . ?
C00E C003 C00C 120.0 . . ?
C00E C003 H003 120.0 . . ?
C00C C003 H003 120.0 . . ?
C003 C00E C00F 120.0 . . ?
C003 C00E C00N 116.9(5) . . ?
C00F C00E C00N 122.6(5) . . ?
C00M C00F C00E 120.0 . . ?
C00M C00F H00F 120.0 . . ?
C00E C00F H00F 120.0 . . ?
C00F C00M C002 120.0 . . ?
C00F C00M H00M 120.0 . . ?
C002 C00M H00M 120.0 . . ?
O00H C002 C00C 124.8(5) . . ?
O00H C002 C00M 114.9(5) . . ?
C00C C002 C00M 120.0 . . ?
C002 C00C C003 120.0 . . ?
C002 C00C H00C 120.0 . . ?
C003 C00C H00C 120.0 . . ?
C00A O004 C00I 116.0(7) . . ?
C009 C005 C008 116.4(9) 3_756 . ?
C009 C005 C00A 118.5(10) 3_756 . ?
C008 C005 C00A 124.1(9) . . ?
C00Q C007 C00K 120.0 . . ?
C00Q C007 H007 120.0 . . ?
C00K C007 H007 120.0 . . ?
C007 C00Q C00O 120.0 . . ?
C007 C00Q H00Q 120.0 . . ?
C00O C00Q H00Q 120.0 . . ?
C00R C00O C00Q 120.0 . . ?
C00R C00O C00U 122.6(4) . 3_686 ?
C00Q C00O C00U 115.6(4) . 3_686 ?
C00P C00R C00O 120.0 . . ?
C00P C00R H00R 120.0 . . ?
C00O C00R H00R 120.0 . . ?
C00R C00P C00K 120.0 . . ?
C00R C00P H00P 120.0 . . ?
C00K C00P H00P 120.0 . . ?
C00P C00K C007 120.0 . . ?
C00P C00K N00G 122.8(7) . . ?
C007 C00K N00G 116.9(7) . . ?
C009 C008 C005 117.5(8) . . ?
C009 C008 C00Z 117.2(9) . . ?
C005 C008 C00Z 124.1(9) . . ?
C005 C009 C008 125.8(10) 3_756 . ?
C005 C009 H009 117.1 3_756 . ?
C008 C009 H009 117.1 . . ?
O004 C00A C005 113.0(8) . . ?
O004 C00A H00A 109.0 . . ?
C005 C00A H00A 109.0 . . ?
O004 C00A H00B 109.0 . . ?
C005 C00A H00B 109.0 . . ?
H00A C00A H00B 107.8 . . ?
C00N N00D C00S 115.1(8) . . ?
C010 N00G C00K 118.0(9) . . ?
C002 O00H C00Z 119.2(10) . . ?
N00D C00N C00E 122.3(10) . . ?
N00D C00N H00N 118.9 . . ?
C00E C00N H00N 118.9 . . ?
C00O C00U C00O 103(4) 4_585 3_686 ?
C00O C00U C00B 113.7(13) 4_585 . ?
C00O C00U C00B 110.5(9) 3_686 . ?
C00O C00U C00B 110.5(8) 4_585 2_655 ?
C00O C00U C00B 113.7(12) 3_686 2_655 ?
C00B C00U C00B 105.8(10) . 2_655 ?
C00Y C00W C00T 120.0 . . ?
C00Y C00W H00W 120.0 . . ?
C00T C00W H00W 120.0 . . ?
C00W C00Y C00J 120.0 . . ?
C00W C00Y C010 116.3(5) . . ?
C00J C00Y C010 122.9(5) . . ?
C00Y C00J C00V 120.0 . . ?
C00Y C00J H00J 120.0 . . ?
C00V C00J H00J 120.0 . . ?
C00I C00V C00J 120.0 . . ?
C00I C00V H00V 120.0 . . ?
C00J C00V H00V 120.0 . . ?
C00V C00I C00T 120.0 . . ?
C00V C00I O004 116.5(5) . . ?
C00T C00I O004 123.1(5) . . ?
C00I C00T C00W 120.0 . . ?
C00I C00T H00T 120.0 . . ?
C00W C00T H00T 120.0 . . ?
O00H C00Z C008 121.6(8) . . ?
O00H C00Z H00D 106.9 . . ?
C008 C00Z H00D 106.9 . . ?
O00H C00Z H00E 106.9 . . ?
C008 C00Z H00E 106.9 . . ?
H00D C00Z H00E 106.7 . . ?
N00G C010 C00Y 123.4(8) . . ?
N00G C010 H010 118.3 . . ?
C00Y C010 H010 118.3 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C00L C001 C00B C00X 0.0 . . . . ?
C00L C001 C00B C00U -175.1(7) . . . . ?
C001 C00B C00X C006 0.0 . . . . ?
C00U C00B C00X C006 175.2(7) . . . . ?
C00B C00X C006 C00S 0.0 . . . . ?
C00X C006 C00S C00L 0.0 . . . . ?
C00X C006 C00S N00D 179.3(7) . . . . ?
C006 C00S C00L C001 0.0 . . . . ?
N00D C00S C00L C001 -179.3(7) . . . . ?
C00B C001 C00L C00S 0.0 . . . . ?
C00C C003 C00E C00F 0.0 . . . . ?
C00C C003 C00E C00N 171.8(8) . . . . ?
C003 C00E C00F C00M 0.0 . . . . ?
C00N C00E C00F C00M -171.3(8) . . . . ?
C00E C00F C00M C002 0.0 . . . . ?
C00F C00M C002 O00H 173.9(7) . . . . ?
C00F C00M C002 C00C 0.0 . . . . ?
O00H C002 C00C C003 -173.2(8) . . . . ?
C00M C002 C00C C003 0.0 . . . . ?
C00E C003 C00C C002 0.0 . . . . ?
C00K C007 C00Q C00O 0.0 . . . . ?
C007 C00Q C00O C00R 0.0 . . . . ?
C007 C00Q C00O C00U -165.3(6) . . . 3_686 ?
C00Q C00O C00R C00P 0.0 . . . . ?
C00U C00O C00R C00P 164.3(6) 3_686 . . . ?
C00O C00R C00P C00K 0.0 . . . . ?
C00R C00P C00K C007 0.0 . . . . ?
C00R C00P C00K N00G -174.0(7) . . . . ?
C00Q C007 C00K C00P 0.0 . . . . ?
C00Q C007 C00K N00G 174.3(6) . . . . ?
C009 C005 C008 C009 5.8(17) 3_756 . . . ?
C00A C005 C008 C009 174.7(11) . . . . ?
C009 C005 C008 C00Z 172.7(11) 3_756 . . . ?
C00A C005 C008 C00Z -18.4(17) . . . . ?
C005 C008 C009 C005 -6.4(19) . . . 3_756 ?
C00Z C008 C009 C005 -174.2(12) . . . 3_756 ?
C00I O004 C00A C005 -170.1(10) . . . . ?
C009 C005 C00A O004 -116.4(12) 3_756 . . . ?
C008 C005 C00A O004 74.9(15) . . . . ?
C006 C00S N00D C00N 129.8(9) . . . . ?
C00L C00S N00D C00N -51.0(12) . . . . ?
C00P C00K N00G C010 -131.6(13) . . . . ?
C007 C00K N00G C010 54.3(15) . . . . ?
C00C C002 O00H C00Z -13.2(11) . . . . ?
C00M C002 O00H C00Z 173.3(7) . . . . ?
C00S N00D C00N C00E 178.3(9) . . . . ?
C003 C00E C00N N00D -177.5(10) . . . . ?
C00F C00E C00N N00D -5.9(15) . . . . ?
C00X C00B C00U C00O 134.4(15) . . . 4_585 ?
C001 C00B C00U C00O -50.5(17) . . . 4_585 ?
C00X C00B C00U C00O 19.4(19) . . . 3_686 ?
C001 C00B C00U C00O -165.5(17) . . . 3_686 ?
C00X C00B C00U C00B -104.1(8) . . . 2_655 ?
C001 C00B C00U C00B 71.0(7) . . . 2_655 ?
C00T C00W C00Y C00J 0.0 . . . . ?
C00T C00W C00Y C010 -170.2(10) . . . . ?
C00W C00Y C00J C00V 0.0 . . . . ?
C010 C00Y C00J C00V 169.6(10) . . . . ?
C00Y C00J C00V C00I 0.0 . . . . ?
C00J C00V C00I C00T 0.0 . . . . ?
C00J C00V C00I O004 -173.8(10) . . . . ?
C00A O004 C00I C00V 159.7(8) . . . . ?
C00A O004 C00I C00T -13.9(13) . . . . ?
C00V C00I C00T C00W 0.0 . . . . ?
O004 C00I C00T C00W 173.4(10) . . . . ?
C00Y C00W C00T C00I 0.0 . . . . ?
C002 O00H C00Z C008 75.7(16) . . . . ?
C009 C008 C00Z O00H -159.2(13) . . . . ?
C005 C008 C00Z O00H 34(2) . . . . ?
C00K N00G C010 C00Y -162.8(11) . . . . ?
C00W C00Y C010 N00G 175.1(13) . . . . ?
C00J C00Y C010 N00G 5(2) . . . . ?
 
_refine_diff_density_max    0.219
_refine_diff_density_min   -0.269
_refine_diff_density_rms    0.073



# start Validation Reply Form
#_vrf_PLAT082_C_FCOF_5
#;
#PROBLEM: High R1 Value 
#RESPONSE: This is the result of multiple scattering of electrons in the crystal.
#;
#_vrf_PLAT084_C_FCOF_5
#;
#PROBLEM: High wR2 Value (i.e. > 0.25) 
#RESPONSE: This is the result of multiple scattering of electrons in the crystal.
#;
#_vrf_PLAT020_C_FCOF_5
#;
#PROBLEM: The Value of Rint is Greater Than 0.12 
#RESPONSE: The data for refinement was merged from 16 cRED datasets.
#;
#_vrf_RINTA01_C_FCOF_5
#;
#PROBLEM: The value of Rint is greater than 0.25
#RESPONSE: The data for refinement was merged from 16 cRED datasets.
#;