 
data_3D-TPB-COF-OMe
# start Validation Reply Form
_vrf_RINTA01_3D-TPB-COF-OMe
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data for refinement was merged from 6 cRED datasets.
;
_vrf_PLAT020_3D-TPB-COF-OMe
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.414 Report
RESPONSE: The data for refinement was merged from 6 cRED datasets.
;
_vrf_PLAT082_3D-TPB-COF-OMe
;
PROBLEM: High R1 Value ..................................       0.23 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT084_3D-TPB-COF-OMe
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.56 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT234_3D-TPB-COF-OMe
;
PROBLEM: Large Hirshfeld Difference N00X     --C00T     .       0.27 Ang.
RESPONSE: This is the result from dynamic effect of electron diffraction. 
The element assignment is correct.
;
_vrf_PLAT340_3D-TPB-COF-OMe
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01137 Ang.
RESPONSE: The diffraction spots at high 2theta angle are weak.
;
_vrf_PLAT420_3D-TPB-COF-OMe
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1D      .     Please Check
RESPONSE: It is difficult to locate the direction of H atoms for the guest 
molecular by electron diffraction
;
_vrf_PLAT420_3D-TPB-COF-OMe_2
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1E      .     Please Check
RESPONSE: It is difficult to locate the direction of H atoms for the guest 
molecular by electron diffraction
;
_vrf_PLAT420_3D-TPB-COF-OMe_3
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2C      .     Please Check
RESPONSE: It is difficult to locate the direction of H atoms for the guest 
molecular by electron diffraction
;
_vrf_PLAT420_3D-TPB-COF-OMe_4
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2D      .     Please Check
RESPONSE: It is difficult to locate the direction of H atoms for the guest 
molecular by electron diffraction
;
_vrf_PLAT420_3D-TPB-COF-OMe_5
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     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          'C61 H42 N4 O2, 2(C1.08 H3.70 O0.54), 4(H2 O)'
_chemical_formula_sum
 'C63.16 H57.40 N4 O7.08' 
_chemical_formula_weight          985.73

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            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                    30.705(6)
_cell_length_b                    7.7150(1)
_cell_length_c                    26.113(5)
_cell_angle_alpha                 90
_cell_angle_beta                  96.76(3)
_cell_angle_gamma                 90
_cell_volume                      6143(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     96(2)
_cell_measurement_reflns_used     54798
_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     1.066          
_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      0.0215
_diffrn_radiation_type            electron
_diffrn_source                    electron
_diffrn_measurement_device_type   'TEM JEOL2100'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             54798
_diffrn_reflns_av_unetI/netI      0.2097
_diffrn_reflns_av_R_equivalents   0.4136
_diffrn_reflns_limit_h_min        -36
_diffrn_reflns_limit_h_max        36
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          0.040
_diffrn_reflns_theta_max          0.771
_diffrn_reflns_theta_full         0.739
_diffrn_measured_fraction_theta_max   0.822
_diffrn_measured_fraction_theta_full  0.918
_diffrn_reflns_Laue_measured_fraction_max    0.822
_diffrn_reflns_Laue_measured_fraction_full   0.918
_diffrn_reflns_point_group_measured_fraction_max   0.822
_diffrn_reflns_point_group_measured_fraction_full  0.918
_reflns_number_total              5186
_reflns_number_gt                 2001
_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    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          5186
_refine_ls_number_parameters      256
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.3351
_refine_ls_R_factor_gt            0.2285
_refine_ls_wR_factor_ref          0.5614
_refine_ls_wR_factor_gt           0.5131
_refine_ls_goodness_of_fit_ref    1.359
_refine_ls_restrained_S_all       1.368
_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
C003 C 0.500000 1.0863(13) 0.750000 0.058(4) Uani 1 2 d DS T P . .
C004 C 0.2762(3) -0.1111(11) 0.5274(4) 0.066(3) Uani 1 1 d D . . . .
C007 C 0.4163(2) 0.7232(8) 0.7080(3) 0.083(4) Uani 1 1 d G . . . .
H007 H 0.399875 0.643206 0.724240 0.099 Uiso 1 1 calc R U . . .
C006 C 0.4141(2) 0.7249(8) 0.6545(3) 0.074(4) Uani 1 1 d G . . . .
C00E C 0.4385(3) 0.8445(9) 0.6302(2) 0.071(3) Uani 1 1 d G . . . .
H00E H 0.437076 0.845577 0.594412 0.085 Uiso 1 1 calc R U . . .
C005 C 0.4652(2) 0.9624(8) 0.6593(3) 0.066(3) Uani 1 1 d G . . . .
H005 H 0.481608 1.042447 0.643072 0.079 Uiso 1 1 calc R U . . .
C001 C 0.4674(2) 0.9608(8) 0.7128(3) 0.058(3) Uani 1 1 d DG . . . .
C002 C 0.4429(3) 0.8412(9) 0.7371(2) 0.075(4) Uani 1 1 d G . . . .
H002 H 0.444408 0.840080 0.772901 0.090 Uiso 1 1 calc R U . . .
N009 N 0.3863(4) 0.5968(14) 0.6204(5) 0.089(4) Uani 1 1 d . . . . .
O00B O 0.2650(4) -0.3386(13) 0.3993(5) 0.085(3) Uani 1 1 d . . . . .
C00D C 0.2830(3) -0.1578(12) 0.4753(4) 0.064(3) Uani 1 1 d D . . . .
C00F C 0.3495(3) 0.3046(7) 0.6096(3) 0.0846(19) Uani 1 1 d DG . . . .
C00M C 0.3478(3) 0.1411(8) 0.6316(2) 0.0846(19) Uani 1 1 d G . . . .
H00M H 0.362454 0.119984 0.664260 0.102 Uiso 1 1 calc R U . . .
C00L C 0.3242(3) 0.0091(6) 0.6049(3) 0.0846(19) Uani 1 1 d G . . . .
H00L H 0.323018 -0.100311 0.619603 0.102 Uiso 1 1 calc R U . . .
C008 C 0.3022(3) 0.0407(7) 0.5561(3) 0.0846(19) Uani 1 1 d DG . . . .
C00P C 0.3040(3) 0.2042(8) 0.5341(2) 0.0846(19) Uani 1 1 d G . . . .
H00P H 0.289286 0.225312 0.501476 0.102 Uiso 1 1 calc R U . . .
C00S C 0.3276(3) 0.3362(6) 0.5609(3) 0.0846(19) Uani 1 1 d G . . . .
H00S H 0.328721 0.445610 0.546132 0.102 Uiso 1 1 calc R U . . .
C00G C 0.2571(3) -0.2937(12) 0.4503(4) 0.061(3) Uani 1 1 d D . . . .
C00R C 0.3761(4) 0.4492(14) 0.6397(5) 0.084(4) Uani 1 1 d D . . . .
H00R H 0.385502 0.429149 0.674387 0.100 Uiso 1 1 calc R U . . .
C00T C 0.4279(3) 0.5247(8) 0.3341(3) 0.081(4) Uani 1 1 d G . . . .
C00J C 0.4734(3) 0.5201(7) 0.3370(3) 0.079(4) Uani 1 1 d G . . . .
H00J H 0.488968 0.432396 0.355473 0.095 Uiso 1 1 calc R U . . .
C00H C 0.49553(19) 0.6467(8) 0.3124(3) 0.074(3) Uani 1 1 d G . . . .
H00H H 0.525956 0.643593 0.314390 0.089 Uiso 1 1 calc R U . . .
C00C C 0.4722(2) 0.7778(7) 0.2849(3) 0.055(3) Uani 1 1 d G . . . .
C00I C 0.4267(2) 0.7824(8) 0.2820(3) 0.078(4) Uani 1 1 d G . . . .
H00I H 0.411128 0.870143 0.263553 0.094 Uiso 1 1 calc R U . . .
C00A C 0.40457(19) 0.6559(10) 0.3066(3) 0.083(4) Uani 1 1 d G . . . .
H00A H 0.374139 0.658947 0.304635 0.100 Uiso 1 1 calc R U . . .
C00V C 0.3928(3) 0.0436(13) 0.4510(5) 0.119(6) Uani 1 1 d G . . . .
H00V H 0.421230 0.053850 0.467635 0.143 Uiso 1 1 calc R U . . .
C00O C 0.3808(3) 0.1320(11) 0.4052(4) 0.103(5) Uani 1 1 d DG . . . .
C00Q C 0.3383(4) 0.1168(11) 0.3804(3) 0.110(5) Uani 1 1 d G . . . .
H00Q H 0.330270 0.175908 0.349701 0.132 Uiso 1 1 calc R U . . .
C00K C 0.3080(3) 0.0132(12) 0.4015(4) 0.108(5) Uani 1 1 d G . . . .
H00K H 0.279582 0.002960 0.384869 0.130 Uiso 1 1 calc R U . . .
C00N C 0.3200(3) -0.0752(10) 0.4473(4) 0.078(4) Uani 1 1 d DG . . . .
C00U C 0.3625(3) -0.0600(11) 0.4721(3) 0.134(6) Uani 1 1 d G . . . .
H00U H 0.370541 -0.119102 0.502803 0.160 Uiso 1 1 calc R U . . .
C00W C 0.2989(6) -0.462(2) 0.4003(5) 0.119(5) Uani 1 1 d . . . . .
H00B H 0.301000 -0.502672 0.365921 0.178 Uiso 1 1 calc R U . . .
H00C H 0.292582 -0.558126 0.421669 0.178 Uiso 1 1 calc R U . . .
H00D H 0.326178 -0.410045 0.414023 0.178 Uiso 1 1 calc R U . . .
N00X N 0.3985(5) 0.3829(19) 0.3527(7) 0.113(5) Uani 1 1 d . . . . .
C00Y C 0.4120(5) 0.266(2) 0.3852(7) 0.129(6) Uani 1 1 d D . . . .
H00Y H 0.441729 0.260960 0.397241 0.155 Uiso 1 1 calc R U . . .
C1 C 0.2696(11) -0.037(4) 0.7420(15) 0.173(16) Uiso 0.54(3) 1 d D . P . .
H1A H 0.256537 0.012564 0.710028 0.259 Uiso 0.54(3) 1 calc R U P . .
H1B H 0.298131 -0.081188 0.737644 0.259 Uiso 0.54(3) 1 calc R U P . .
H1C H 0.272301 0.051188 0.768200 0.259 Uiso 0.54(3) 1 calc DR U P . .
C2 C 0.2412(10) -0.181(3) 0.7577(12) 0.117(11) Uiso 0.54(3) 1 d D . P . .
H2A H 0.236899 -0.173726 0.793819 0.141 Uiso 0.54(3) 1 calc R U P . .
H2B H 0.212846 -0.183313 0.736807 0.141 Uiso 0.54(3) 1 calc R U P . .
O3 O 0.2683(11) -0.334(3) 0.7472(12) 0.136(11) Uiso 0.54(3) 1 d D . P . .
H3 H 0.2977(16) -0.382(11) 0.742(3) 0.14(3) Uiso 1 1 d D . . . .
O2 O 0.4318(9) 0.518(3) 0.5160(10) 0.182 Uiso 1 1 d G U . . .
H2C H 0.434893 0.422709 0.532247 0.274 Uiso 1 1 d G U . . .
H2D H 0.410738 0.500130 0.492453 0.274 Uiso 1 1 d G U . . .
O1 O 0.4816(10) 0.783(3) 0.4874(9) 0.188 Uiso 1 1 d G U . . .
H1D H 0.488322 0.704324 0.466811 0.282 Uiso 1 1 d G U . . .
H1E H 0.484930 0.877084 0.471521 0.282 Uiso 1 1 d G 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
C003 C001 1.629(10) 2_656 ?
C003 C001 1.629(8) . ?
C003 C00C 1.69(5) 6_576 ?
C003 C00C 1.69(5) 5_676 ?
C004 C00G 1.436(10) 7_546 ?
C004 C00D 1.447(10) . ?
C004 C008 1.559(7) . ?
C007 C006 1.3900 . ?
C007 C002 1.3900 . ?
C007 H007 0.9300 . ?
C006 C00E 1.3900 . ?
C006 N009 1.522(12) . ?
C00E C005 1.3900 . ?
C00E H00E 0.9300 . ?
C005 C001 1.3900 . ?
C005 H005 0.9300 . ?
C001 C002 1.3900 . ?
C002 H002 0.9300 . ?
N009 C00R 1.298(16) . ?
O00B C00W 1.409(19) . ?
O00B C00G 1.424(15) . ?
C00D C00G 1.427(10) . ?
C00D C00N 1.558(7) . ?
C00F C00M 1.3900 . ?
C00F C00S 1.3900 . ?
C00F C00R 1.542(10) . ?
C00M C00L 1.3900 . ?
C00M H00M 0.9300 . ?
C00L C008 1.3900 . ?
C00L H00L 0.9300 . ?
C008 C00P 1.3900 . ?
C00P C00S 1.3900 . ?
C00P H00P 0.9300 . ?
C00S H00S 0.9300 . ?
C00R H00R 0.9300 . ?
C00T C00J 1.3900 . ?
C00T C00A 1.3900 . ?
C00T N00X 1.532(16) . ?
C00J C00H 1.3900 . ?
C00J H00J 0.9300 . ?
C00H C00C 1.3900 . ?
C00H H00H 0.9300 . ?
C00C C00I 1.3900 . ?
C00I C00A 1.3900 . ?
C00I H00I 0.9300 . ?
C00A H00A 0.9300 . ?
C00V C00O 1.3900 . ?
C00V C00U 1.3900 . ?
C00V H00V 0.9300 . ?
C00O C00Q 1.3900 . ?
C00O C00Y 1.542(15) . ?
C00Q C00K 1.3900 . ?
C00Q H00Q 0.9300 . ?
C00K C00N 1.3900 . ?
C00K H00K 0.9300 . ?
C00N C00U 1.3900 . ?
C00U H00U 0.9300 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
N00X C00Y 1.275(18) . ?
C00Y H00Y 0.9300 . ?
C1 C2 1.504(19) . ?
C1 O3 1.991(19) 4_556 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O3 1.483(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 H3 1.00(2) . ?
O2 H2C 0.8500 . ?
O2 H2D 0.8493 . ?
O1 H1D 0.8497 . ?
O1 H1E 0.8498 . ?
 
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
C001 C003 C001 107.0(9) 2_656 . ?
C001 C003 C00C 111.2(11) 2_656 6_576 ?
C001 C003 C00C 112(2) . 6_576 ?
C001 C003 C00C 112.2(18) 2_656 5_676 ?
C001 C003 C00C 111.2(6) . 5_676 ?
C00C C003 C00C 103(3) 6_576 5_676 ?
C00G C004 C00D 116.3(6) 7_546 . ?
C00G C004 C008 122.7(8) 7_546 . ?
C00D C004 C008 121.0(7) . . ?
C006 C007 C002 120.0 . . ?
C006 C007 H007 120.0 . . ?
C002 C007 H007 120.0 . . ?
C00E C006 C007 120.0 . . ?
C00E C006 N009 117.4(7) . . ?
C007 C006 N009 122.6(7) . . ?
C006 C00E C005 120.0 . . ?
C006 C00E H00E 120.0 . . ?
C005 C00E H00E 120.0 . . ?
C00E C005 C001 120.0 . . ?
C00E C005 H005 120.0 . . ?
C001 C005 H005 120.0 . . ?
C002 C001 C005 120.0 . . ?
C002 C001 C003 116.7(5) . . ?
C005 C001 C003 123.2(5) . . ?
C001 C002 C007 120.0 . . ?
C001 C002 H002 120.0 . . ?
C007 C002 H002 120.0 . . ?
C00R N009 C006 119.1(11) . . ?
C00W O00B C00G 110.7(11) . . ?
C00G C00D C004 118.6(7) . . ?
C00G C00D C00N 118.9(8) . . ?
C004 C00D C00N 122.3(7) . . ?
C00M C00F C00S 120.0 . . ?
C00M C00F C00R 119.3(6) . . ?
C00S C00F C00R 120.7(6) . . ?
C00L C00M C00F 120.0 . . ?
C00L C00M H00M 120.0 . . ?
C00F C00M H00M 120.0 . . ?
C00M C00L C008 120.0 . . ?
C00M C00L H00L 120.0 . . ?
C008 C00L H00L 120.0 . . ?
C00P C008 C00L 120.0 . . ?
C00P C008 C004 121.7(5) . . ?
C00L C008 C004 118.3(5) . . ?
C00S C00P C008 120.0 . . ?
C00S C00P H00P 120.0 . . ?
C008 C00P H00P 120.0 . . ?
C00P C00S C00F 120.0 . . ?
C00P C00S H00S 120.0 . . ?
C00F C00S H00S 120.0 . . ?
O00B C00G C00D 117.4(8) . . ?
O00B C00G C004 117.4(8) . 7_546 ?
C00D C00G C004 125.1(8) . 7_546 ?
N009 C00R C00F 125.0(11) . . ?
N009 C00R H00R 117.5 . . ?
C00F C00R H00R 117.5 . . ?
C00J C00T C00A 120.0 . . ?
C00J C00T N00X 126.1(8) . . ?
C00A C00T N00X 113.4(8) . . ?
C00T C00J C00H 120.0 . . ?
C00T C00J H00J 120.0 . . ?
C00H C00J H00J 120.0 . . ?
C00J C00H C00C 120.0 . . ?
C00J C00H H00H 120.0 . . ?
C00C C00H H00H 120.0 . . ?
C00I C00C C00H 120.0 . . ?
C00I C00C C003 121.6(4) . 5_676 ?
C00H C00C C003 118.0(4) . 5_676 ?
C00C C00I C00A 120.0 . . ?
C00C C00I H00I 120.0 . . ?
C00A C00I H00I 120.0 . . ?
C00I C00A C00T 120.0 . . ?
C00I C00A H00A 120.0 . . ?
C00T C00A H00A 120.0 . . ?
C00O C00V C00U 120.0 . . ?
C00O C00V H00V 120.0 . . ?
C00U C00V H00V 120.0 . . ?
C00V C00O C00Q 120.0 . . ?
C00V C00O C00Y 120.5(10) . . ?
C00Q C00O C00Y 119.0(10) . . ?
C00K C00Q C00O 120.0 . . ?
C00K C00Q H00Q 120.0 . . ?
C00O C00Q H00Q 120.0 . . ?
C00N C00K C00Q 120.0 . . ?
C00N C00K H00K 120.0 . . ?
C00Q C00K H00K 120.0 . . ?
C00U C00N C00K 120.0 . . ?
C00U C00N C00D 120.8(8) . . ?
C00K C00N C00D 118.0(8) . . ?
C00N C00U C00V 120.0 . . ?
C00N C00U H00U 120.0 . . ?
C00V C00U H00U 120.0 . . ?
O00B C00W H00B 109.5 . . ?
O00B C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
O00B C00W H00D 109.5 . . ?
H00B C00W H00D 109.5 . . ?
H00C C00W H00D 109.5 . . ?
C00Y N00X C00T 124.0(14) . . ?
N00X C00Y C00O 122.2(14) . . ?
N00X C00Y H00Y 118.9 . . ?
C00O C00Y H00Y 118.9 . . ?
C2 C1 O3 100.2(16) . 4_556 ?
C2 C1 H1A 109.5 . . ?
O3 C1 H1A 67.7 4_556 . ?
C2 C1 H1B 109.5 . . ?
O3 C1 H1B 148.7 4_556 . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O3 C1 H1C 49.2 4_556 . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C1 100.4(17) . . ?
O3 C2 H2A 111.7 . . ?
C1 C2 H2A 111.7 . . ?
O3 C2 H2B 111.7 . . ?
C1 C2 H2B 111.7 . . ?
H2A C2 H2B 109.5 . . ?
C2 O3 C1 104.3(17) . 4_546 ?
C2 O3 H3 149(6) . . ?
C1 O3 H3 106(6) 4_546 . ?
H2C O2 H2D 104.5 . . ?
H1D O1 H1E 104.5 . . ?
 
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 C006 C00E 0.0 . . . . ?
C002 C007 C006 N009 178.6(8) . . . . ?
C007 C006 C00E C005 0.0 . . . . ?
N009 C006 C00E C005 -178.7(8) . . . . ?
C006 C00E C005 C001 0.0 . . . . ?
C00E C005 C001 C002 0.0 . . . . ?
C00E C005 C001 C003 176.2(6) . . . . ?
C001 C003 C001 C002 56.5(7) 2_656 . . . ?
C00C C003 C001 C002 -65.8(10) 6_576 . . . ?
C00C C003 C001 C002 179.4(19) 5_676 . . . ?
C001 C003 C001 C005 -119.8(9) 2_656 . . . ?
C00C C003 C001 C005 117.9(9) 6_576 . . . ?
C00C C003 C001 C005 3(2) 5_676 . . . ?
C005 C001 C002 C007 0.0 . . . . ?
C003 C001 C002 C007 -176.4(6) . . . . ?
C006 C007 C002 C001 0.0 . . . . ?
C00E C006 N009 C00R 155.2(10) . . . . ?
C007 C006 N009 C00R -23.5(15) . . . . ?
C00G C004 C00D C00G -0.7(16) 7_546 . . . ?
C008 C004 C00D C00G -177.8(9) . . . . ?
C00G C004 C00D C00N -175.7(10) 7_546 . . . ?
C008 C004 C00D C00N 7.1(16) . . . . ?
C00S C00F C00M C00L 0.0 . . . . ?
C00R C00F C00M C00L -179.7(10) . . . . ?
C00F C00M C00L C008 0.0 . . . . ?
C00M C00L C008 C00P 0.0 . . . . ?
C00M C00L C008 C004 180.0(9) . . . . ?
C00G C004 C008 C00P -125.1(10) 7_546 . . . ?
C00D C004 C008 C00P 51.9(13) . . . . ?
C00G C004 C008 C00L 55.0(13) 7_546 . . . ?
C00D C004 C008 C00L -128.1(9) . . . . ?
C00L C008 C00P C00S 0.0 . . . . ?
C004 C008 C00P C00S -180.0(9) . . . . ?
C008 C00P C00S C00F 0.0 . . . . ?
C00M C00F C00S C00P 0.0 . . . . ?
C00R C00F C00S C00P 179.7(10) . . . . ?
C00W O00B C00G C00D 86.9(13) . . . . ?
C00W O00B C00G C004 -93.0(13) . . . 7_546 ?
C004 C00D C00G O00B -179.2(11) . . . . ?
C00N C00D C00G O00B -3.9(15) . . . . ?
C004 C00D C00G C004 0.7(18) . . . 7_546 ?
C00N C00D C00G C004 176.0(10) . . . 7_546 ?
C006 N009 C00R C00F -178.0(10) . . . . ?
C00M C00F C00R N009 167.9(11) . . . . ?
C00S C00F C00R N009 -11.8(17) . . . . ?
C00A C00T C00J C00H 0.0 . . . . ?
N00X C00T C00J C00H 171.2(9) . . . . ?
C00T C00J C00H C00C 0.0 . . . . ?
C00J C00H C00C C00I 0.0 . . . . ?
C00J C00H C00C C003 -172.8(6) . . . 5_676 ?
C00H C00C C00I C00A 0.0 . . . . ?
C003 C00C C00I C00A 172.6(6) 5_676 . . . ?
C00C C00I C00A C00T 0.0 . . . . ?
C00J C00T C00A C00I 0.0 . . . . ?
N00X C00T C00A C00I -172.2(8) . . . . ?
C00U C00V C00O C00Q 0.0 . . . . ?
C00U C00V C00O C00Y 171.8(10) . . . . ?
C00V C00O C00Q C00K 0.0 . . . . ?
C00Y C00O C00Q C00K -172.0(10) . . . . ?
C00O C00Q C00K C00N 0.0 . . . . ?
C00Q C00K C00N C00U 0.0 . . . . ?
C00Q C00K C00N C00D 167.5(7) . . . . ?
C00G C00D C00N C00U -128.6(9) . . . . ?
C004 C00D C00N C00U 46.5(13) . . . . ?
C00G C00D C00N C00K 64.0(11) . . . . ?
C004 C00D C00N C00K -120.9(10) . . . . ?
C00K C00N C00U C00V 0.0 . . . . ?
C00D C00N C00U C00V -167.1(8) . . . . ?
C00O C00V C00U C00N 0.0 . . . . ?
C00J C00T N00X C00Y 19.9(19) . . . . ?
C00A C00T N00X C00Y -168.4(14) . . . . ?
C00T N00X C00Y C00O 176.3(11) . . . . ?
C00V C00O C00Y N00X -159.6(13) . . . . ?
C00Q C00O C00Y N00X 12.3(19) . . . . ?
O3 C1 C2 O3 177.4(17) 4_556 . . . ?
C1 C2 O3 C1 -172.9(16) . . . 4_546 ?
 
_refine_diff_density_max    0.167
_refine_diff_density_min   -0.234
_refine_diff_density_rms    0.042



