data_3D-TPB-COF-Me
# start Validation Reply Form
_vrf_RINTA01_3D-TPB-COF-Me
;
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-Me
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.389 Report
RESPONSE: The data for refinement was merged from 6 cRED datasets.
;
_vrf_PLAT082_3D-TPB-COF-Me
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT084_3D-TPB-COF-Me
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.54 Report
RESPONSE: This is the result of multiple scattering of electrons in the crystal.
;
_vrf_PLAT602_3D-TPB-COF-Me
;
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-Me
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.8752 Check
RESPONSE: This is a porous material, the PLATON/SQUEEZE treatment was conducted 
to eliminate the diffraction contribution from the disordered guest molecules.
;
_vrf_PLAT230_3D-TPB-COF-Me
;
PROBLEM: Hirshfeld Test Diff for    C006     --C009     .        7.6 s.u.
RESPONSE: This is the result from dynamic effect of electron diffraction. 
The element assignment is correct.
;
_vrf_PLAT230_3D-TPB-COF-Me_2
;
PROBLEM: Hirshfeld Test Diff for    C00I     --C00X     .        8.6 s.u.
RESPONSE: This is the result from dynamic effect of electron diffraction. 
The element assignment is correct.
;

# end Validation Reply Form
_audit_creation_date               2021-10-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C61 H42 N4'
_chemical_formula_sum              'C61 H42 N4'
_chemical_formula_weight           831.04
_chemical_melting_point            ?
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'
 'H' 'H' 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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
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                     30.987(6)
_cell_length_b                     7.6660(1)
_cell_length_c                     26.549(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.27(3)
_cell_angle_gamma                  90
_cell_volume                       6307(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      67595
_cell_measurement_temperature      96(2)
_cell_measurement_theta_max        0.923
_cell_measurement_theta_min        0.052
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.000
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      0.875
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         octahedron
_exptl_crystal_F_000               721
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.3888
_diffrn_reflns_av_unetI/netI       0.2385
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.958
_diffrn_reflns_limit_h_max         38
_diffrn_reflns_limit_h_min         -37
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              67595
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.958
_diffrn_reflns_theta_full          0.863
_diffrn_reflns_theta_max           0.900
_diffrn_reflns_theta_min           0.046
_diffrn_ambient_temperature        96(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.958
_diffrn_measurement_device_type    'TEM JEOL2100'
_diffrn_measurement_method         ?
_diffrn_radiation_type             electron
_diffrn_radiation_wavelength       0.0251
_diffrn_source                     electron
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2076
_reflns_number_total               6195
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           0.233
_refine_diff_density_min           -0.160
_refine_diff_density_rms           0.045
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.156
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       187
_refine_ls_number_reflns           6195
_refine_ls_number_restraints       16
_refine_ls_R_factor_all            0.3457
_refine_ls_R_factor_gt             0.2118
_refine_ls_restrained_S_all        1.171
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4762
_refine_ls_wR_factor_ref           0.5391
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00X-C00I = C00F-C008 = C00J-C00C = C00Q-C00O = C00M-C00H = C002-C001
 1.5 with sigma of 0.02
 C00D-C001_$1
 1.5 with sigma of 0.02
 C00F_$2-C00C_$2 = C00I_$2-C00F_$2 = C00I_$2-C00C = C00F-C00C = C00I-C00F
 1.39 with sigma of 0.02
 C00J-C00C = C00F-C008
 1.52 with sigma of 0.02
 C00F-C008 = C00J-C00C
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C00L) = Uanis(C00S) = Uanis(C008) = Uanis(C00T) = Uanis(C00R) =
Uanis(C00H)
Uanis(C00Q) = Uanis(C00V) = Uanis(C00P) = Uanis(C00J) = Uanis(C00U) =
Uanis(C00W)
4.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00A(H00A), C00B(H00B), C003(H003), C00G(H00G), C009(H009),
 C00N(H00N), C007(H007), C00L(H00L), C00S(H00S), C00T(H00T), C00R(H00R),
 C00M(H00M), C00O(H00O), C00W(H00W), C00U(H00U), C00P(H00P), C00V(H00V)
4.b Fitted hexagon refined as free rotating group:
 C00E(C00A,C005,C00B,C003,C002), C00G(C006,C009,C00N,C00D,C007), C00L(C00S,
 C008,C00T,C00R,C00H), C00W(C00U,C00J,C00P,C00V,C00Q)
4.c Idealised Me refined as rotating group:
 C00X(H00C,H00D,H00F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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 0.9981(14) 0.750000 0.073(4) Uani 1 2 d DS T P . .
 N004 N 0.3912(2) 0.4844(10) 0.6462(4) 0.065(2) Uani 1 1 d . . . . .
 C00C C 0.2769(2) -0.1195(9) 0.4754(3) 0.055(2) Uani 1 1 d D . . . .
 C00E C 0.42366(14) 0.8789(6) 0.7193(2) 0.055(2) Uani 1 1 d G . . . .
 H00E H 0.410091 0.966570 0.737511 0.067 Uiso 1 1 calc R U . . .
 C00A C 0.39915(11) 0.7566(7) 0.6931(3) 0.082(3) Uani 1 1 d G . . . .
 H00A H 0.369184 0.762475 0.693882 0.098 Uiso 1 1 calc R U . . .
 C005 C 0.41943(15) 0.6256(7) 0.6659(2) 0.074(3) Uani 1 1 d G . . . .
 C00B C 0.46422(16) 0.6168(6) 0.6648(2) 0.059(2) Uani 1 1 d G . . . .
 H00B H 0.477793 0.529118 0.646531 0.070 Uiso 1 1 calc R U . . .
 C003 C 0.48873(11) 0.7391(6) 0.6909(2) 0.057(3) Uani 1 1 d G . . . .
 H003 H 0.518700 0.733210 0.690159 0.068 Uiso 1 1 calc R U . . .
 C002 C 0.46845(14) 0.8701(6) 0.7182(2) 0.045(2) Uani 1 1 d DG . . . .
 C00F C 0.2824(3) -0.1438(11) 0.5290(3) 0.077(3) Uani 1 1 d D . . . .
 C00G C 0.44721(18) 0.7705(7) 0.36516(17) 0.070(3) Uani 1 1 d G . . . .
 H00G H 0.447451 0.779703 0.400084 0.084 Uiso 1 1 calc R U . . .
 C006 C 0.42189(16) 0.6443(6) 0.3418(2) 0.050(2) Uani 1 1 d G . . . .
 C009 C 0.42153(17) 0.6305(6) 0.2896(2) 0.081(3) Uani 1 1 d G . . . .
 H009 H 0.404592 0.546047 0.273932 0.097 Uiso 1 1 calc R U . . .
 C00N C 0.44650(18) 0.7429(6) 0.26075(17) 0.050(2) Uani 1 1 d G . . . .
 H00N H 0.446259 0.733636 0.225818 0.059 Uiso 1 1 calc R U . . .
 C00D C 0.47182(15) 0.8691(6) 0.2841(2) 0.055(2) Uani 1 1 d DG . . . .
 C007 C 0.47218(16) 0.8829(6) 0.3363(2) 0.061(3) Uani 1 1 d G . . . .
 H007 H 0.489119 0.967296 0.351969 0.073 Uiso 1 1 calc R U . . .
 C00I C 0.2555(3) -0.2748(12) 0.5513(4) 0.081(3) Uani 1 1 d D . . . .
 N00K N 0.3918(2) 0.5249(10) 0.3759(3) 0.056(2) Uani 1 1 d . . . . .
 C00L C 0.32850(18) 0.2164(8) 0.6112(3) 0.0894(16) Uani 1 1 d G . . . .
 H00L H 0.317860 0.306330 0.631133 0.107 Uiso 1 1 calc R U . . .
 C00S C 0.30021(14) 0.0986(8) 0.5888(3) 0.0894(16) Uani 1 1 d G . . . .
 H00S H 0.270638 0.109861 0.593720 0.107 Uiso 1 1 calc R U . . .
 C008 C 0.31611(17) -0.0358(8) 0.5591(3) 0.0894(16) Uani 1 1 d DG . . . .
 C00T C 0.36030(18) -0.0526(7) 0.5518(3) 0.0894(16) Uani 1 1 d G . . . .
 H00T H 0.370941 -0.142575 0.531902 0.107 Uiso 1 1 calc R U . . .
 C00R C 0.38860(14) 0.0651(8) 0.5742(3) 0.0894(16) Uani 1 1 d G . . . .
 H00R H 0.418164 0.053892 0.569315 0.107 Uiso 1 1 calc R U . . .
 C00H C 0.37269(17) 0.1996(8) 0.6039(3) 0.0894(16) Uani 1 1 d DG . . . .
 C00M C 0.4034(3) 0.3431(13) 0.6225(5) 0.090(3) Uani 1 1 d D . . . .
 H00M H 0.432720 0.328577 0.616586 0.108 Uiso 1 1 calc R U . . .
 C00O C 0.3856(3) 0.3649(13) 0.3635(5) 0.091(4) Uani 1 1 d D . . . .
 H00O H 0.399666 0.321752 0.335205 0.109 Uiso 1 1 calc R U . . .
 C00W C 0.3304(2) 0.3034(5) 0.4315(3) 0.0904(17) Uani 1 1 d G . . . .
 H00W H 0.329989 0.421483 0.439477 0.108 Uiso 1 1 calc R U . . .
 C00U C 0.3049(2) 0.1871(7) 0.4583(2) 0.0904(17) Uani 1 1 d G . . . .
 H00U H 0.287432 0.227346 0.484259 0.108 Uiso 1 1 calc R U . . .
 C00J C 0.3054(2) 0.0105(6) 0.4464(3) 0.0904(17) Uani 1 1 d DG . . . .
 C00P C 0.3315(2) -0.0497(5) 0.4076(3) 0.0904(17) Uani 1 1 d G . . . .
 H00P H 0.331875 -0.167811 0.399659 0.108 Uiso 1 1 calc R U . . .
 C00V C 0.3570(2) 0.0666(7) 0.3808(2) 0.0904(17) Uani 1 1 d G . . . .
 H00V H 0.374433 0.026323 0.354877 0.108 Uiso 1 1 calc R U . . .
 C00Q C 0.3564(2) 0.2431(6) 0.3927(3) 0.0904(17) Uani 1 1 d DG . . . .
 C00X C 0.2649(4) -0.3065(15) 0.6082(6) 0.130(6) Uani 1 1 d D . . . .
 H00C H 0.253509 -0.211417 0.627513 0.195 Uiso 1 1 calc R U . . .
 H00D H 0.295487 -0.314368 0.613516 0.195 Uiso 1 1 calc R U . . .
 H00F H 0.251453 -0.413381 0.618553 0.195 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 C002 1.620(8) 2_656 ?
 C001 C002 1.620(7) . ?
 C001 C00D 1.62(3) 5_676 ?
 C001 C00D 1.62(4) 6_576 ?
 N004 C005 1.485(9) . ?
 N004 C00M 1.309(12) . ?
 C00C C00F 1.443(9) . ?
 C00C C00I 1.470(11) 7_546 ?
 C00C C00J 1.542(6) . ?
 C00E H00E 0.9300 . ?
 C00E C00A 1.3900 . ?
 C00E C002 1.3900 . ?
 C00A H00A 0.9300 . ?
 C00A C005 1.3900 . ?
 C005 C00B 1.3900 . ?
 C00B H00B 0.9300 . ?
 C00B C003 1.3900 . ?
 C003 H003 0.9300 . ?
 C003 C002 1.3900 . ?
 C00F C00I 1.434(10) . ?
 C00F C008 1.552(6) . ?
 C00G H00G 0.9300 . ?
 C00G C006 1.3900 . ?
 C00G C007 1.3900 . ?
 C006 C009 1.3900 . ?
 C006 N00K 1.591(9) . ?
 C009 H009 0.9300 . ?
 C009 C00N 1.3900 . ?
 C00N H00N 0.9300 . ?
 C00N C00D 1.3900 . ?
 C00D C007 1.3900 . ?
 C007 H007 0.9300 . ?
 C00I C00X 1.556(14) . ?
 N00K C00O 1.285(12) . ?
 C00L H00L 0.9300 . ?
 C00L C00S 1.3900 . ?
 C00L C00H 1.3900 . ?
 C00S H00S 0.9300 . ?
 C00S C008 1.3900 . ?
 C008 C00T 1.3900 . ?
 C00T H00T 0.9300 . ?
 C00T C00R 1.3900 . ?
 C00R H00R 0.9300 . ?
 C00R C00H 1.3900 . ?
 C00H C00M 1.534(10) . ?
 C00M H00M 0.9300 . ?
 C00O H00O 0.9300 . ?
 C00O C00Q 1.517(10) . ?
 C00W H00W 0.9300 . ?
 C00W C00U 1.3900 . ?
 C00W C00Q 1.3900 . ?
 C00U H00U 0.9300 . ?
 C00U C00J 1.3900 . ?
 C00J C00P 1.3900 . ?
 C00P H00P 0.9300 . ?
 C00P C00V 1.3900 . ?
 C00V H00V 0.9300 . ?
 C00V C00Q 1.3900 . ?
 C00X H00C 0.9600 . ?
 C00X H00D 0.9600 . ?
 C00X H00F 0.9600 . ?

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
 C002 C001 C002 105.5(8) 2_656 . ?
 C002 C001 C00D 110.3(12) 2_656 5_676 ?
 C002 C001 C00D 114.5(4) . 5_676 ?
 C002 C001 C00D 114.5(8) 2_656 6_576 ?
 C002 C001 C00D 110.3(14) . 6_576 ?
 C00D C001 C00D 102(2) 6_576 5_676 ?
 C00M N004 C005 126.9(7) . . ?
 C00F C00C C00I 118.8(6) . 7_546 ?
 C00F C00C C00J 120.7(6) . . ?
 C00I C00C C00J 120.5(7) 7_546 . ?
 C00A C00E H00E 120.0 . . ?
 C00A C00E C002 120.0 . . ?
 C002 C00E H00E 120.0 . . ?
 C00E C00A H00A 120.0 . . ?
 C00E C00A C005 120.0 . . ?
 C005 C00A H00A 120.0 . . ?
 C00A C005 N004 116.3(4) . . ?
 C00B C005 N004 123.0(4) . . ?
 C00B C005 C00A 120.0 . . ?
 C005 C00B H00B 120.0 . . ?
 C005 C00B C003 120.0 . . ?
 C003 C00B H00B 120.0 . . ?
 C00B C003 H003 120.0 . . ?
 C002 C003 C00B 120.0 . . ?
 C002 C003 H003 120.0 . . ?
 C00E C002 C001 124.0(3) . . ?
 C003 C002 C001 115.9(3) . . ?
 C003 C002 C00E 120.0 . . ?
 C00C C00F C008 121.0(7) . . ?
 C00I C00F C00C 115.5(7) . . ?
 C00I C00F C008 123.5(8) . . ?
 C006 C00G H00G 120.0 . . ?
 C006 C00G C007 120.0 . . ?
 C007 C00G H00G 120.0 . . ?
 C00G C006 C009 120.0 . . ?
 C00G C006 N00K 118.5(5) . . ?
 C009 C006 N00K 121.5(5) . . ?
 C006 C009 H009 120.0 . . ?
 C00N C009 C006 120.0 . . ?
 C00N C009 H009 120.0 . . ?
 C009 C00N H00N 120.0 . . ?
 C009 C00N C00D 120.0 . . ?
 C00D C00N H00N 120.0 . . ?
 C00N C00D C001 119.5(4) . 5_676 ?
 C00N C00D C007 120.0 . . ?
 C007 C00D C001 120.5(4) . 5_676 ?
 C00G C007 H007 120.0 . . ?
 C00D C007 C00G 120.0 . . ?
 C00D C007 H007 120.0 . . ?
 C00C C00I C00X 120.4(8) 7_546 . ?
 C00F C00I C00C 125.7(9) . 7_546 ?
 C00F C00I C00X 113.8(9) . . ?
 C00O N00K C006 119.4(8) . . ?
 C00S C00L H00L 120.0 . . ?
 C00S C00L C00H 120.0 . . ?
 C00H C00L H00L 120.0 . . ?
 C00L C00S H00S 120.0 . . ?
 C00L C00S C008 120.0 . . ?
 C008 C00S H00S 120.0 . . ?
 C00S C008 C00F 116.7(5) . . ?
 C00T C008 C00F 122.7(5) . . ?
 C00T C008 C00S 120.0 . . ?
 C008 C00T H00T 120.0 . . ?
 C00R C00T C008 120.0 . . ?
 C00R C00T H00T 120.0 . . ?
 C00T C00R H00R 120.0 . . ?
 C00T C00R C00H 120.0 . . ?
 C00H C00R H00R 120.0 . . ?
 C00L C00H C00M 119.9(5) . . ?
 C00R C00H C00L 120.0 . . ?
 C00R C00H C00M 119.6(5) . . ?
 N004 C00M C00H 124.6(8) . . ?
 N004 C00M H00M 117.7 . . ?
 C00H C00M H00M 117.7 . . ?
 N00K C00O H00O 118.5 . . ?
 N00K C00O C00Q 123.0(10) . . ?
 C00Q C00O H00O 118.5 . . ?
 C00U C00W H00W 120.0 . . ?
 C00U C00W C00Q 120.0 . . ?
 C00Q C00W H00W 120.0 . . ?
 C00W C00U H00U 120.0 . . ?
 C00J C00U C00W 120.0 . . ?
 C00J C00U H00U 120.0 . . ?
 C00U C00J C00C 120.5(5) . . ?
 C00U C00J C00P 120.0 . . ?
 C00P C00J C00C 119.5(5) . . ?
 C00J C00P H00P 120.0 . . ?
 C00V C00P C00J 120.0 . . ?
 C00V C00P H00P 120.0 . . ?
 C00P C00V H00V 120.0 . . ?
 C00P C00V C00Q 120.0 . . ?
 C00Q C00V H00V 120.0 . . ?
 C00W C00Q C00O 121.7(6) . . ?
 C00V C00Q C00O 118.3(6) . . ?
 C00V C00Q C00W 120.0 . . ?
 C00I C00X H00C 109.5 . . ?
 C00I C00X H00D 109.5 . . ?
 C00I C00X H00F 109.5 . . ?
 H00C C00X H00D 109.5 . . ?
 H00C C00X H00F 109.5 . . ?
 H00D C00X H00F 109.5 . . ?

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
 C001 C00D C007 C00G 178.7(5) 5_676 . . . ?
 N004 C005 C00B C003 -169.6(7) . . . . ?
 C00C C00F C00I C00C -1.2(15) . . . 7_546 ?
 C00C C00F C00I C00X 175.7(9) . . . . ?
 C00C C00F C008 C00S 104.5(9) . . . . ?
 C00C C00F C008 C00T -66.2(10) . . . . ?
 C00C C00J C00P C00V 179.2(7) . . . . ?
 C00E C00A C005 N004 170.3(7) . . . . ?
 C00E C00A C005 C00B 0.0 . . . . ?
 C00A C00E C002 C001 -176.0(6) . . . . ?
 C00A C00E C002 C003 0.0 . . . . ?
 C00A C005 C00B C003 0.0 . . . . ?
 C005 N004 C00M C00H 178.7(9) . . . . ?
 C005 C00B C003 C002 0.0 . . . . ?
 C00B C003 C002 C001 176.3(5) . . . . ?
 C00B C003 C002 C00E 0.0 . . . . ?
 C002 C001 C002 C00E 126.0(7) 2_656 . . . ?
 C002 C001 C002 C003 -50.2(5) 2_656 . . . ?
 C002 C00E C00A C005 0.0 . . . . ?
 C00F C00C C00J C00U -61.3(9) . . . . ?
 C00F C00C C00J C00P 119.5(8) . . . . ?
 C00F C008 C00T C00R 170.4(7) . . . . ?
 C00G C006 C009 C00N 0.0 . . . . ?
 C00G C006 N00K C00O -145.2(7) . . . . ?
 C006 C00G C007 C00D 0.0 . . . . ?
 C006 C009 C00N C00D 0.0 . . . . ?
 C006 N00K C00O C00Q -178.0(7) . . . . ?
 C009 C006 N00K C00O 38.1(9) . . . . ?
 C009 C00N C00D C001 -178.7(5) . . . 5_676 ?
 C009 C00N C00D C007 0.0 . . . . ?
 C00N C00D C007 C00G 0.0 . . . . ?
 C00D C001 C002 C00E -112.6(14) 5_676 . . . ?
 C00D C001 C002 C00E 1.9(9) 6_576 . . . ?
 C00D C001 C002 C003 -174.3(8) 6_576 . . . ?
 C00D C001 C002 C003 71.2(15) 5_676 . . . ?
 C007 C00G C006 C009 0.0 . . . . ?
 C007 C00G C006 N00K -176.7(5) . . . . ?
 C00I C00C C00F C00I 1.1(14) 7_546 . . . ?
 C00I C00C C00F C008 180.0(8) 7_546 . . . ?
 C00I C00C C00J C00U 120.8(8) 7_546 . . . ?
 C00I C00C C00J C00P -58.4(9) 7_546 . . . ?
 C00I C00F C008 C00S -76.8(10) . . . . ?
 C00I C00F C008 C00T 112.6(9) . . . . ?
 N00K C006 C009 C00N 176.6(5) . . . . ?
 N00K C00O C00Q C00W 8.0(13) . . . . ?
 N00K C00O C00Q C00V -170.4(8) . . . . ?
 C00L C00S C008 C00F -170.9(7) . . . . ?
 C00L C00S C008 C00T 0.0 . . . . ?
 C00L C00H C00M N004 0.9(14) . . . . ?
 C00S C00L C00H C00R 0.0 . . . . ?
 C00S C00L C00H C00M 171.6(8) . . . . ?
 C00S C008 C00T C00R 0.0 . . . . ?
 C008 C00F C00I C00C 180.0(8) . . . 7_546 ?
 C008 C00F C00I C00X -3.2(14) . . . . ?
 C008 C00T C00R C00H 0.0 . . . . ?
 C00T C00R C00H C00L 0.0 . . . . ?
 C00T C00R C00H C00M -171.7(8) . . . . ?
 C00R C00H C00M N004 172.6(9) . . . . ?
 C00H C00L C00S C008 0.0 . . . . ?
 C00M N004 C005 C00A -175.2(9) . . . . ?
 C00M N004 C005 C00B -5.3(13) . . . . ?
 C00W C00U C00J C00C -179.2(7) . . . . ?
 C00W C00U C00J C00P 0.0 . . . . ?
 C00U C00W C00Q C00O -178.3(8) . . . . ?
 C00U C00W C00Q C00V 0.0 . . . . ?
 C00U C00J C00P C00V 0.0 . . . . ?
 C00J C00C C00F C00I -176.8(7) . . . . ?
 C00J C00C C00F C008 2.0(12) . . . . ?
 C00J C00P C00V C00Q 0.0 . . . . ?
 C00P C00V C00Q C00O 178.4(8) . . . . ?
 C00P C00V C00Q C00W 0.0 . . . . ?
 C00Q C00W C00U C00J 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
