 
data_3D-TPB-COF-OH
# start Validation Reply Form
_vrf_RINTA01_3D-TPB-COF-OH
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data for refinement was merged from 4 cRED datasets.
;
_vrf_PLAT020_3D-TPB-COF-OH
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.423 Report
RESPONSE: The data for refinement was merged from 4 cRED datasets.
;
_vrf_PLAT082_3D-TPB-COF-OH
;
PROBLEM: High R1 Value ..................................       0.26 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT084_3D-TPB-COF-OH
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.64 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT602_3D-TPB-COF-OH
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: This is a porous material, the PLATON/SQUEEZE treatment was conducted 
to eliminate the diffraction contribution from the disordered guest molecules.
;
_vrf_PLAT049_3D-TPB-COF-OH
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9018 Check
RESPONSE: This is a porous material, the PLATON/SQUEEZE treatment was conducted 
to eliminate the diffraction contribution from the disordered guest molecules.
;
_vrf_PLAT340_3D-TPB-COF-OH
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01406 Ang.
RESPONSE: The diffraction spots at high 2theta angle are weak.
;
_vrf_PLAT420_3D-TPB-COF-OH
;
PROBLEM: D-H Bond Without Acceptor  O00U     --H00U     .     Please Check
RESPONSE: It is difficult to locate the direction of H atoms for the guest 
molecular by electron diffraction
;
# 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          'C59 H38 N4 O2' 
_chemical_formula_sum
 'C59 H38 N4 O2' 
_chemical_formula_weight          834.93

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'
 'O'  'O'   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'
 '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            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 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+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    29.550(6)
_cell_length_b                    7.8420(1)
_cell_length_c                    26.730(5)
_cell_angle_alpha                 90
_cell_angle_beta                  96.86(3)
_cell_angle_gamma                 90
_cell_volume                      6150(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     96(2)
_cell_measurement_reflns_used     30380
_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     0.902          
_exptl_crystal_F_000              0.0
_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             30380
_diffrn_reflns_av_unetI/netI      0.4423
_diffrn_reflns_av_R_equivalents   0.4233
_diffrn_reflns_limit_h_min        -34
_diffrn_reflns_limit_h_max        32
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          0.049
_diffrn_reflns_theta_max          0.895
_diffrn_reflns_theta_full         0.863
_diffrn_measured_fraction_theta_max   0.887
_diffrn_measured_fraction_theta_full  0.955
_diffrn_reflns_Laue_measured_fraction_max    0.887
_diffrn_reflns_Laue_measured_fraction_full   0.955
_diffrn_reflns_point_group_measured_fraction_max   0.887
_diffrn_reflns_point_group_measured_fraction_full  0.955
_reflns_number_total              5517
_reflns_number_gt                 679
_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     ?
_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)+(0.1996P)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          5517
_refine_ls_number_parameters      55
_refine_ls_number_restraints      26
_refine_ls_R_factor_all           0.4681
_refine_ls_R_factor_gt            0.2630
_refine_ls_wR_factor_ref          0.6418
_refine_ls_wR_factor_gt           0.5273
_refine_ls_goodness_of_fit_ref    0.861
_refine_ls_restrained_S_all       1.049
_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 0.500000 0.941(2) 0.750000 0.0845(13) Uani 1 2 d DS T P . .
C006 C 0.6194(5) 0.3228(18) 0.6455(6) 0.0845(13) Uani 1 1 d D . . . .
H006 H 0.608688 0.285900 0.675012 0.101 Uiso 1 1 calc R U . . .
C007 C 0.5122(2) 1.1904(13) 0.8105(4) 0.0845(13) Uani 1 1 d DG . . . .
H007 H 0.480642 1.187746 0.809119 0.101 Uiso 1 1 calc DR U . . .
C00K C 0.5346(3) 1.0685(12) 0.7847(4) 0.0845(13) Uani 1 1 d DG . . . .
C00S C 0.5818(3) 1.0725(11) 0.7867(4) 0.0845(13) Uani 1 1 d G . . . .
H00S H 0.596758 0.990935 0.769467 0.101 Uiso 1 1 calc R U . . .
C005 C 0.6066(2) 1.1982(13) 0.8144(4) 0.0845(13) Uani 1 1 d G . . . .
H005 H 0.638230 1.200866 0.815779 0.101 Uiso 1 1 calc R U . . .
C00E C 0.5843(3) 1.3201(12) 0.8402(4) 0.0845(13) Uani 1 1 d G . . . .
C002 C 0.5371(3) 1.3162(11) 0.8382(4) 0.0845(13) Uani 1 1 d DG . . . .
H002 H 0.522115 1.397682 0.855432 0.101 Uiso 1 1 calc R U . . .
N009 N 0.6128(5) 0.475(2) 0.6298(6) 0.0845(13) Uani 1 1 d . . . . .
N00C N 0.6163(5) 0.5274(19) 0.3623(6) 0.0845(13) Uani 1 1 d . . . . .
C00I C 0.7599(5) -0.2377(18) 0.5539(3) 0.0845(13) Uani 1 1 d D . . . .
C00J C 0.7158(4) -0.1371(16) 0.4738(5) 0.0845(13) Uani 1 1 d D . . . .
C00O C 0.5547(3) 0.7245(13) 0.6373(3) 0.0845(13) Uani 1 1 d G . . . .
H00O H 0.554684 0.732274 0.602528 0.101 Uiso 1 1 calc R U . . .
C004 C 0.5288(3) 0.8373(11) 0.6621(4) 0.0845(13) Uani 1 1 d G . . . .
H004 H 0.511407 0.920543 0.643999 0.101 Uiso 1 1 calc R U . . .
C00B C 0.5289(3) 0.8257(12) 0.7140(4) 0.0845(13) Uani 1 1 d DG . . . .
C00T C 0.5548(3) 0.7012(13) 0.7410(3) 0.0845(13) Uani 1 1 d DG . . . .
H00T H 0.554880 0.693456 0.775768 0.101 Uiso 1 1 calc DR U . . .
C00N C 0.5808(3) 0.5884(11) 0.7162(4) 0.0845(13) Uani 1 1 d DG . . . .
H00N H 0.598157 0.505186 0.734298 0.101 Uiso 1 1 calc R U . . .
C012 C 0.5807(3) 0.6001(12) 0.6643(4) 0.0845(13) Uani 1 1 d G . . . .
C00P C 0.6695(3) 0.2668(9) 0.5766(4) 0.0845(13) Uani 1 1 d G . . . .
H00P H 0.668583 0.382901 0.569475 0.101 Uiso 1 1 calc R U . . .
C008 C 0.6457(3) 0.2018(12) 0.6141(4) 0.0845(13) Uani 1 1 d DG . . . .
C010 C 0.6471(3) 0.0282(12) 0.6247(3) 0.0845(13) Uani 1 1 d G . . . .
H010 H 0.631154 -0.015258 0.649783 0.101 Uiso 1 1 calc R U . . .
C015 C 0.6724(3) -0.0804(9) 0.5977(4) 0.0845(13) Uani 1 1 d G . . . .
H015 H 0.673358 -0.196585 0.604782 0.101 Uiso 1 1 calc R U . . .
C00A C 0.6963(3) -0.0155(12) 0.5602(4) 0.0845(13) Uani 1 1 d DG . . . .
C00R C 0.6948(3) 0.1581(12) 0.5496(3) 0.0845(13) Uani 1 1 d G . . . .
H00R H 0.710787 0.201570 0.524474 0.101 Uiso 1 1 calc R U . . .
O00U O 0.7656(5) -0.2299(19) 0.6015(6) 0.0845(13) Uani 1 1 d . . . . .
H00U H 0.785499 -0.159914 0.610565 0.127 Uiso 1 1 calc R U . . .
C00V C 0.6984(3) 0.0960(13) 0.4105(4) 0.0845(13) Uani 1 1 d G . . . .
H00V H 0.728481 0.084912 0.403820 0.101 Uiso 1 1 calc R U . . .
C00L C 0.6715(3) 0.2273(11) 0.3884(4) 0.0845(13) Uani 1 1 d DG . . . .
H00L H 0.683484 0.304159 0.366952 0.101 Uiso 1 1 calc DR U . . .
C00D C 0.6266(3) 0.2439(10) 0.3983(4) 0.0845(13) Uani 1 1 d DG . . . .
C00F C 0.6086(3) 0.1291(12) 0.4303(4) 0.0845(13) Uani 1 1 d G . . . .
H00F H 0.578567 0.140133 0.436908 0.101 Uiso 1 1 calc R U . . .
C016 C 0.6356(3) -0.0023(11) 0.4524(4) 0.0845(13) Uani 1 1 d G . . . .
H016 H 0.623563 -0.079114 0.473776 0.101 Uiso 1 1 calc R U . . .
C00G C 0.6805(3) -0.0188(11) 0.4425(4) 0.0845(13) Uani 1 1 d DG . . . .
C013 C 0.7249(4) -0.1285(16) 0.5278(5) 0.0845(13) Uani 1 1 d D . . . .
C01A C 0.6005(6) 0.4058(15) 0.3786(6) 0.0845(13) Uani 1 1 d D . . . .
H01A H 0.569239 0.406556 0.379922 0.101 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 1.634(14) 2_656 ?
C001 C00B 1.634(11) . ?
C001 C00K 1.636(15) 2_656 ?
C001 C00K 1.636(11) . ?
C006 N009 1.274(18) . ?
C006 C008 1.538(8) . ?
C006 H006 0.9300 . ?
C007 C00K 1.3900 . ?
C007 C002 1.3900 . ?
C007 H007 0.9300 . ?
C00K C00S 1.3900 . ?
C00S C005 1.3900 . ?
C00S H00S 0.9300 . ?
C005 C00E 1.3900 . ?
C005 H005 0.9300 . ?
C00E C002 1.3900 . ?
C00E N00C 1.593(17) 6_576 ?
C002 H002 0.9300 . ?
N009 C012 1.708(17) . ?
N00C C01A 1.168(17) . ?
C00I O00U 1.266(16) . ?
C00I C013 1.453(11) . ?
C00I C00J 1.468(11) 7_646 ?
C00J C013 1.439(11) . ?
C00J C00G 1.562(7) . ?
C00O C004 1.3900 . ?
C00O C012 1.3900 . ?
C00O H00O 0.9300 . ?
C004 C00B 1.3900 . ?
C004 H004 0.9300 . ?
C00B C00T 1.3900 . ?
C00T C00N 1.3900 . ?
C00T H00T 0.9300 . ?
C00N C012 1.3900 . ?
C00N H00N 0.9300 . ?
C00P C008 1.3900 . ?
C00P C00R 1.3900 . ?
C00P H00P 0.9300 . ?
C008 C010 1.3900 . ?
C010 C015 1.3900 . ?
C010 H010 0.9300 . ?
C015 C00A 1.3900 . ?
C015 H015 0.9300 . ?
C00A C00R 1.3900 . ?
C00A C013 1.558(7) . ?
C00R H00R 0.9300 . ?
O00U H00U 0.8200 . ?
C00V C00L 1.3900 . ?
C00V C00G 1.3900 . ?
C00V H00V 0.9300 . ?
C00L C00D 1.3900 . ?
C00L H00L 0.9300 . ?
C00D C00F 1.3900 . ?
C00D C01A 1.543(8) . ?
C00F C016 1.3900 . ?
C00F H00F 0.9300 . ?
C016 C00G 1.3900 . ?
C016 H016 0.9300 . ?
C01A H01A 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 C00B 112.7(15) 2_656 . ?
C00B C001 C00K 109.7(12) 2_656 2_656 ?
C00B C001 C00K 109.8(10) . 2_656 ?
C00B C001 C00K 109.8(9) 2_656 . ?
C00B C001 C00K 109.7(5) . . ?
C00K C001 C00K 104.7(16) 2_656 . ?
N009 C006 C008 117.8(14) . . ?
N009 C006 H006 121.1 . . ?
C008 C006 H006 121.1 . . ?
C00K C007 C002 120.0 . . ?
C00K C007 H007 120.0 . . ?
C002 C007 H007 120.0 . . ?
C00S C00K C007 120.0 . . ?
C00S C00K C001 126.3(7) . . ?
C007 C00K C001 113.5(7) . . ?
C00K C00S C005 120.0 . . ?
C00K C00S H00S 120.0 . . ?
C005 C00S H00S 120.0 . . ?
C00S C005 C00E 120.0 . . ?
C00S C005 H005 120.0 . . ?
C00E C005 H005 120.0 . . ?
C002 C00E C005 120.0 . . ?
C002 C00E N00C 125.4(8) . 6_576 ?
C005 C00E N00C 113.8(9) . 6_576 ?
C00E C002 C007 120.0 . . ?
C00E C002 H002 120.0 . . ?
C007 C002 H002 120.0 . . ?
C006 N009 C012 115.7(13) . . ?
C01A N00C C00E 120(3) . 6_575 ?
O00U C00I C013 117.1(13) . . ?
O00U C00I C00J 121.6(13) . 7_646 ?
C013 C00I C00J 121.0(5) . 7_646 ?
C013 C00J C00I 119.5(5) . 7_646 ?
C013 C00J C00G 123.0(11) . . ?
C00I C00J C00G 117.6(10) 7_646 . ?
C004 C00O C012 120.0 . . ?
C004 C00O H00O 120.0 . . ?
C012 C00O H00O 120.0 . . ?
C00O C004 C00B 120.0 . . ?
C00O C004 H004 120.0 . . ?
C00B C004 H004 120.0 . . ?
C004 C00B C00T 120.0 . . ?
C004 C00B C001 127.8(7) . . ?
C00T C00B C001 112.2(7) . . ?
C00N C00T C00B 120.0 . . ?
C00N C00T H00T 120.0 . . ?
C00B C00T H00T 120.0 . . ?
C012 C00N C00T 120.0 . . ?
C012 C00N H00N 120.0 . . ?
C00T C00N H00N 120.0 . . ?
C00N C012 C00O 120.0 . . ?
C00N C012 N009 124.5(8) . . ?
C00O C012 N009 115.5(8) . . ?
C008 C00P C00R 120.0 . . ?
C008 C00P H00P 120.0 . . ?
C00R C00P H00P 120.0 . . ?
C00P C008 C010 120.0 . . ?
C00P C008 C006 120.1(9) . . ?
C010 C008 C006 119.9(9) . . ?
C008 C010 C015 120.0 . . ?
C008 C010 H010 120.0 . . ?
C015 C010 H010 120.0 . . ?
C00A C015 C010 120.0 . . ?
C00A C015 H015 120.0 . . ?
C010 C015 H015 120.0 . . ?
C015 C00A C00R 120.0 . . ?
C015 C00A C013 123.3(8) . . ?
C00R C00A C013 116.7(8) . . ?
C00A C00R C00P 120.0 . . ?
C00A C00R H00R 120.0 . . ?
C00P C00R H00R 120.0 . . ?
C00I O00U H00U 109.5 . . ?
C00L C00V C00G 120.0 . . ?
C00L C00V H00V 120.0 . . ?
C00G C00V H00V 120.0 . . ?
C00V C00L C00D 120.0 . . ?
C00V C00L H00L 120.0 . . ?
C00D C00L H00L 120.0 . . ?
C00F C00D C00L 120.0 . . ?
C00F C00D C01A 122.1(9) . . ?
C00L C00D C01A 117.4(9) . . ?
C00D C00F C016 120.0 . . ?
C00D C00F H00F 120.0 . . ?
C016 C00F H00F 120.0 . . ?
C00G C016 C00F 120.0 . . ?
C00G C016 H016 120.0 . . ?
C00F C016 H016 120.0 . . ?
C016 C00G C00V 120.0 . . ?
C016 C00G C00J 123.0(9) . . ?
C00V C00G C00J 115.8(9) . . ?
C00J C013 C00I 119.4(5) . . ?
C00J C013 C00A 122.3(11) . . ?
C00I C013 C00A 118.2(11) . . ?
N00C C01A C00D 126.5(15) . . ?
N00C C01A H01A 116.7 . . ?
C00D C01A H01A 116.7 . . ?
 
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
C002 C007 C00K C00S 0.0 . . . . ?
C002 C007 C00K C001 -174.8(10) . . . . ?
C00B C001 C00K C00S 120.2(11) 2_656 . . . ?
C00B C001 C00K C00S -4.2(13) . . . . ?
C00K C001 C00K C00S -122.1(14) 2_656 . . . ?
C00B C001 C00K C007 -65.5(13) 2_656 . . . ?
C00B C001 C00K C007 170.1(7) . . . . ?
C00K C001 C00K C007 52.3(9) 2_656 . . . ?
C007 C00K C00S C005 0.0 . . . . ?
C001 C00K C00S C005 174.1(11) . . . . ?
C00K C00S C005 C00E 0.0 . . . . ?
C00S C005 C00E C002 0.0 . . . . ?
C00S C005 C00E N00C -170.2(11) . . . 6_576 ?
C005 C00E C002 C007 0.0 . . . . ?
N00C C00E C002 C007 169.0(12) 6_576 . . . ?
C00K C007 C002 C00E 0.0 . . . . ?
C008 C006 N009 C012 176.5(11) . . . . ?
C012 C00O C004 C00B 0.0 . . . . ?
C00O C004 C00B C00T 0.0 . . . . ?
C00O C004 C00B C001 -178.2(10) . . . . ?
C00B C001 C00B C004 128.1(13) 2_656 . . . ?
C00K C001 C00B C004 5.4(14) 2_656 . . . ?
C00K C001 C00B C004 -109.2(8) . . . . ?
C00B C001 C00B C00T -50.3(9) 2_656 . . . ?
C00K C001 C00B C00T -172.9(10) 2_656 . . . ?
C00K C001 C00B C00T 72.5(10) . . . . ?
C004 C00B C00T C00N 0.0 . . . . ?
C001 C00B C00T C00N 178.5(9) . . . . ?
C00B C00T C00N C012 0.0 . . . . ?
C00T C00N C012 C00O 0.0 . . . . ?
C00T C00N C012 N009 177.2(10) . . . . ?
C004 C00O C012 C00N 0.0 . . . . ?
C004 C00O C012 N009 -177.4(9) . . . . ?
C006 N009 C012 C00N 33.8(17) . . . . ?
C006 N009 C012 C00O -148.9(12) . . . . ?
C00R C00P C008 C010 0.0 . . . . ?
C00R C00P C008 C006 177.3(11) . . . . ?
N009 C006 C008 C00P 13.6(18) . . . . ?
N009 C006 C008 C010 -169.1(12) . . . . ?
C00P C008 C010 C015 0.0 . . . . ?
C006 C008 C010 C015 -177.3(11) . . . . ?
C008 C010 C015 C00A 0.0 . . . . ?
C010 C015 C00A C00R 0.0 . . . . ?
C010 C015 C00A C013 -179.3(11) . . . . ?
C015 C00A C00R C00P 0.0 . . . . ?
C013 C00A C00R C00P 179.3(10) . . . . ?
C008 C00P C00R C00A 0.0 . . . . ?
C00G C00V C00L C00D 0.0 . . . . ?
C00V C00L C00D C00F 0.0 . . . . ?
C00V C00L C00D C01A 171.8(10) . . . . ?
C00L C00D C00F C016 0.0 . . . . ?
C01A C00D C00F C016 -171.4(11) . . . . ?
C00D C00F C016 C00G 0.0 . . . . ?
C00F C016 C00G C00V 0.0 . . . . ?
C00F C016 C00G C00J 166.9(11) . . . . ?
C00L C00V C00G C016 0.0 . . . . ?
C00L C00V C00G C00J -167.8(10) . . . . ?
C013 C00J C00G C016 -53.1(18) . . . . ?
C00I C00J C00G C016 126.6(12) 7_646 . . . ?
C013 C00J C00G C00V 114.3(14) . . . . ?
C00I C00J C00G C00V -66.0(15) 7_646 . . . ?
C00I C00J C013 C00I 3(3) 7_646 . . . ?
C00G C00J C013 C00I -177.1(12) . . . . ?
C00I C00J C013 C00A -172.2(12) 7_646 . . . ?
C00G C00J C013 C00A 8(2) . . . . ?
O00U C00I C013 C00J -177.5(16) . . . . ?
C00J C00I C013 C00J -3(3) 7_646 . . . ?
O00U C00I C013 C00A -2(2) . . . . ?
C00J C00I C013 C00A 172.3(12) 7_646 . . . ?
C015 C00A C013 C00J 120.9(14) . . . . ?
C00R C00A C013 C00J -58.4(17) . . . . ?
C015 C00A C013 C00I -54.5(16) . . . . ?
C00R C00A C013 C00I 126.2(12) . . . . ?
C00E N00C C01A C00D 176(3) 6_575 . . . ?
C00F C00D C01A N00C 160.2(15) . . . . ?
C00L C00D C01A N00C -11(2) . . . . ?
 
_refine_diff_density_max    0.207
_refine_diff_density_min   -0.173
_refine_diff_density_rms    0.061



