data_dgib005a
_audit_creation_date               2020-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
1. Bruker (2013). SAINT v8.37A, Bruker AXS Inc., Madison, WI, USA. 
2. Bruker (2016). APEX3 v2016.9-0, Bruker AXS Inc., Madison, WI, USA. 
3. Bruker (2016/2). SADABS, Bruker AXS Inc., Madison, Wisconsin, USA. 
4. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. 
5. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. 
6. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          5-chloro-15-phenyl-10,20-di-p-tolylporphyrin
_chemical_formula_moiety           'C40 H29 Cl N4'
_chemical_formula_sum              'C40 H29 Cl N4'
_chemical_formula_weight           601.12
_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' 0.0181 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'
 'Cl' 'Cl' 0.3639 0.7018 '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'

_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             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     20.4292(7)
_cell_length_b                     10.0496(4)
_cell_length_c                     14.7840(5)
_cell_angle_alpha                  90
_cell_angle_beta                   95.238(2)
_cell_angle_gamma                  90
_cell_volume                       3022.56(19)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3824
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        67.98
_cell_measurement_theta_min        4.35
_shelx_estimated_absorpt_T_max     0.959
_shelx_estimated_absorpt_T_min     0.808
_exptl_absorpt_coefficient_mu      1.396
_exptl_absorpt_correction_T_max    0.7530
_exptl_absorpt_correction_T_min    0.5451
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0726 before and 0.0426 after correction. The Ratio of minimum to maximum transmission is 0.7239. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.321
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               1256
_exptl_crystal_recrystallization_method  'Slow diffusion from DCM and MeOH'
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0782
_diffrn_reflns_av_unetI/netI       0.0766
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -24
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              23715
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.376
_diffrn_reflns_theta_min           2.172
_diffrn_ambient_temperature        99.99
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3823
_reflns_number_total               5526
_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         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         'APEX 3 (Bruker, 2016) '
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.647
_refine_diff_density_min           -0.334
_refine_diff_density_rms           0.072
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       408
_refine_ls_number_reflns           5526
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0968
_refine_ls_R_factor_gt             0.0694
_refine_ls_restrained_S_all        1.039
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1296P)²+0.2585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1892
_refine_ls_wR_factor_ref           0.2143
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H24(0.5) H21(0.5) H22(0.5) H23(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N24(H24), N21(H21), N22(H22), N23(H23), C7(H7), C8(H8), C18(H18), C17(H17),
 C12(H12), C3(H3), C205(H205), C2(H2), C202(H202), C105(H105), C103(H103),
 C206(H206), C102(H102), C203(H203), C13(H13), C106(H106), C154(H154),
 C152(H152), C156(H156), C155(H155), C153(H153)
3.b Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C207(H20A,H20B,H20C)
;
_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
 Cl1 Cl -0.00855(4) 0.69585(9) 0.51993(6) 0.0420(2) Uani 1 1 d . . . . .
 N24 N 0.27442(12) 0.4215(3) 0.70448(17) 0.0333(6) Uani 1 1 d . . . . .
 H24 H 0.251717 0.454341 0.656142 0.040 Uiso 0.5 1 calc R . P A 2
 N21 N 0.14525(12) 0.5379(3) 0.66695(17) 0.0334(6) Uani 1 1 d . . . . .
 H21 H 0.180781 0.532267 0.637698 0.040 Uiso 0.5 1 calc R . P B 1
 N22 N 0.17204(12) 0.5796(3) 0.47527(17) 0.0328(6) Uani 1 1 d . . . . .
 H22 H 0.195239 0.550068 0.524242 0.039 Uiso 0.5 1 calc R . P C 2
 N23 N 0.30071(12) 0.4606(3) 0.51281(17) 0.0346(6) Uani 1 1 d . . . . .
 H23 H 0.265137 0.466045 0.541997 0.042 Uiso 0.5 1 calc R . P D 1
 C1 C 0.14049(15) 0.5004(3) 0.7551(2) 0.0338(7) Uani 1 1 d . . . . .
 C101 C 0.27000(14) 0.5802(3) 0.2702(2) 0.0336(7) Uani 1 1 d . . . . .
 C9 C 0.19276(15) 0.5893(3) 0.3905(2) 0.0324(6) Uani 1 1 d . . . . .
 C11 C 0.30571(15) 0.4987(3) 0.4251(2) 0.0335(7) Uani 1 1 d . . . . .
 C20 C 0.19089(15) 0.4442(3) 0.8143(2) 0.0336(7) Uani 1 1 d . . . . .
 C10 C 0.25537(15) 0.5541(3) 0.3660(2) 0.0335(7) Uani 1 1 d . . . . .
 C7 C 0.08806(15) 0.6613(3) 0.3783(2) 0.0350(7) Uani 1 1 d . . . . .
 H7 H 0.046006 0.694300 0.356316 0.042 Uiso 1 1 calc R . . . .
 C8 C 0.13969(15) 0.6406(3) 0.3288(2) 0.0336(7) Uani 1 1 d . . . . .
 H8 H 0.140838 0.656666 0.265638 0.040 Uiso 1 1 calc R . . . .
 C6 C 0.10875(15) 0.6242(3) 0.4703(2) 0.0340(7) Uani 1 1 d . . . . .
 C14 C 0.36046(15) 0.4126(3) 0.5477(2) 0.0363(7) Uani 1 1 d . . . . .
 C19 C 0.25337(15) 0.4092(3) 0.7894(2) 0.0332(7) Uani 1 1 d . . . . .
 C4 C 0.08557(15) 0.5856(3) 0.6320(2) 0.0351(7) Uani 1 1 d . . . . .
 C201 C 0.17501(14) 0.4187(3) 0.9093(2) 0.0335(7) Uani 1 1 d . . . . .
 C18 C 0.30524(15) 0.3521(3) 0.8502(2) 0.0345(7) Uani 1 1 d . . . . .
 H18 H 0.303681 0.334215 0.913086 0.041 Uiso 1 1 calc R . . . .
 C17 C 0.35660(15) 0.3290(3) 0.8004(2) 0.0362(7) Uani 1 1 d . . . . .
 H17 H 0.397674 0.290893 0.821730 0.043 Uiso 1 1 calc R . . . .
 C204 C 0.13671(15) 0.3723(3) 1.0853(2) 0.0359(7) Uani 1 1 d . . . . .
 C12 C 0.37216(15) 0.4746(3) 0.4038(2) 0.0365(7) Uani 1 1 d . . . . .
 H12 H 0.389331 0.492265 0.347435 0.044 Uiso 1 1 calc R . . . .
 C3 C 0.04058(15) 0.5766(3) 0.7015(2) 0.0379(7) Uani 1 1 d . . . . .
 H3 H -0.004208 0.603392 0.695723 0.046 Uiso 1 1 calc R . . . .
 C15 C 0.37773(15) 0.3658(3) 0.6363(2) 0.0375(7) Uani 1 1 d . . . . .
 C205 C 0.15805(14) 0.2682(3) 1.0326(2) 0.0348(7) Uani 1 1 d . . . . .
 H205 H 0.160106 0.180465 1.056593 0.042 Uiso 1 1 calc R . . . .
 C2 C 0.07352(15) 0.5232(3) 0.7763(2) 0.0374(7) Uani 1 1 d . . . . .
 H2 H 0.056057 0.504219 0.832263 0.045 Uiso 1 1 calc R . . . .
 C202 C 0.15561(15) 0.5238(3) 0.9633(2) 0.0369(7) Uani 1 1 d . . . . .
 H202 H 0.155708 0.612218 0.940565 0.044 Uiso 1 1 calc R . . . .
 C104 C 0.30343(16) 0.6289(3) 0.0921(2) 0.0370(7) Uani 1 1 d . . . . .
 C105 C 0.28699(15) 0.7323(3) 0.1483(2) 0.0366(7) Uani 1 1 d . . . . .
 H105 H 0.286953 0.820996 0.126002 0.044 Uiso 1 1 calc R . . . .
 C151 C 0.44483(16) 0.3016(4) 0.6544(2) 0.0403(8) Uani 1 1 d . . . . .
 C103 C 0.30066(15) 0.4987(3) 0.1258(2) 0.0372(7) Uani 1 1 d . . . . .
 H103 H 0.310003 0.425658 0.088223 0.045 Uiso 1 1 calc R . . . .
 C206 C 0.17614(15) 0.2907(3) 0.9463(2) 0.0356(7) Uani 1 1 d . . . . .
 H206 H 0.189611 0.217891 0.911423 0.043 Uiso 1 1 calc R . . . .
 C102 C 0.28442(15) 0.4756(3) 0.2135(2) 0.0357(7) Uani 1 1 d . . . . .
 H102 H 0.283100 0.386798 0.235254 0.043 Uiso 1 1 calc R . . . .
 C5 C 0.07031(14) 0.6285(3) 0.5430(2) 0.0339(7) Uani 1 1 d . . . . .
 C16 C 0.33729(15) 0.3732(3) 0.7086(2) 0.0349(7) Uani 1 1 d . . . . .
 C203 C 0.13634(16) 0.5004(4) 1.0491(2) 0.0391(7) Uani 1 1 d . . . . .
 H203 H 0.122611 0.572858 1.084071 0.047 Uiso 1 1 calc R . . . .
 C13 C 0.40548(15) 0.4224(4) 0.4782(2) 0.0388(7) Uani 1 1 d . . . . .
 H13 H 0.450419 0.396715 0.483943 0.047 Uiso 1 1 calc R . . . .
 C106 C 0.27072(15) 0.7096(3) 0.2357(2) 0.0368(7) Uani 1 1 d . . . . .
 H106 H 0.259949 0.782396 0.272493 0.044 Uiso 1 1 calc R . . . .
 C107 C 0.32198(18) 0.6556(4) -0.0025(2) 0.0456(8) Uani 1 1 d . . . . .
 H10A H 0.282843 0.682868 -0.041409 0.068 Uiso 1 1 calc GR . . . .
 H10B H 0.340303 0.574600 -0.027154 0.068 Uiso 1 1 calc GR . . . .
 H10C H 0.354858 0.726823 -0.000633 0.068 Uiso 1 1 calc GR . . . .
 C207 C 0.11493(17) 0.3459(4) 1.1783(2) 0.0432(8) Uani 1 1 d . . . . .
 H20A H 0.086856 0.266651 1.176073 0.065 Uiso 1 1 calc GR . . . .
 H20B H 0.090182 0.422619 1.197851 0.065 Uiso 1 1 calc GR . . . .
 H20C H 0.153566 0.331154 1.221479 0.065 Uiso 1 1 calc GR . . . .
 C154 C 0.56677(17) 0.1757(4) 0.6844(3) 0.0497(9) Uani 1 1 d . . . . .
 H154 H 0.608285 0.133292 0.695603 0.060 Uiso 1 1 calc R . . . .
 C152 C 0.45853(18) 0.1852(4) 0.6057(3) 0.0466(8) Uani 1 1 d . . . . .
 H152 H 0.426039 0.148496 0.562765 0.056 Uiso 1 1 calc R . . . .
 C156 C 0.49152(17) 0.3515(4) 0.7156(3) 0.0469(8) Uani 1 1 d . . . . .
 H156 H 0.482540 0.429973 0.748065 0.056 Uiso 1 1 calc R . . . .
 C155 C 0.55268(18) 0.2902(4) 0.7320(3) 0.0493(9) Uani 1 1 d . . . . .
 H155 H 0.584758 0.326512 0.775662 0.059 Uiso 1 1 calc R . . . .
 C153 C 0.52005(19) 0.1245(4) 0.6210(3) 0.0541(10) Uani 1 1 d . . . . .
 H153 H 0.529658 0.047421 0.587427 0.065 Uiso 1 1 calc R . . . .


_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
 Cl1 C5 1.752(3) . ?
 N24 H24 0.8800 . ?
 N24 C19 1.370(4) . ?
 N24 C16 1.369(4) . ?
 N21 H21 0.8800 . ?
 N21 C1 1.368(4) . ?
 N21 C4 1.367(4) . ?
 N22 H22 0.8800 . ?
 N22 C9 1.363(4) . ?
 N22 C6 1.364(4) . ?
 N23 H23 0.8800 . ?
 N23 C11 1.365(4) . ?
 N23 C14 1.369(4) . ?
 C1 C20 1.408(4) . ?
 C1 C2 1.449(4) . ?
 C101 C10 1.496(4) . ?
 C101 C102 1.393(4) . ?
 C101 C106 1.398(5) . ?
 C9 C10 1.406(4) . ?
 C9 C8 1.446(4) . ?
 C11 C10 1.402(4) . ?
 C11 C12 1.442(4) . ?
 C20 C19 1.405(4) . ?
 C20 C201 1.492(4) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.354(4) . ?
 C7 C6 1.436(4) . ?
 C8 H8 0.9500 . ?
 C6 C5 1.388(4) . ?
 C14 C15 1.407(5) . ?
 C14 C13 1.443(4) . ?
 C19 C18 1.444(4) . ?
 C4 C3 1.443(4) . ?
 C4 C5 1.392(5) . ?
 C201 C202 1.403(4) . ?
 C201 C206 1.397(5) . ?
 C18 H18 0.9500 . ?
 C18 C17 1.356(4) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.447(4) . ?
 C204 C205 1.399(5) . ?
 C204 C203 1.393(5) . ?
 C204 C207 1.507(4) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.346(5) . ?
 C3 H3 0.9500 . ?
 C3 C2 1.352(5) . ?
 C15 C151 1.517(4) . ?
 C15 C16 1.411(4) . ?
 C205 H205 0.9500 . ?
 C205 C206 1.378(5) . ?
 C2 H2 0.9500 . ?
 C202 H202 0.9500 . ?
 C202 C203 1.383(5) . ?
 C104 C105 1.391(5) . ?
 C104 C103 1.403(5) . ?
 C104 C107 1.506(4) . ?
 C105 H105 0.9500 . ?
 C105 C106 1.382(5) . ?
 C151 C152 1.415(5) . ?
 C151 C156 1.350(5) . ?
 C103 H103 0.9500 . ?
 C103 C102 1.387(4) . ?
 C206 H206 0.9500 . ?
 C102 H102 0.9500 . ?
 C203 H203 0.9500 . ?
 C13 H13 0.9500 . ?
 C106 H106 0.9500 . ?
 C107 H10A 0.9800 . ?
 C107 H10B 0.9800 . ?
 C107 H10C 0.9800 . ?
 C207 H20A 0.9800 . ?
 C207 H20B 0.9800 . ?
 C207 H20C 0.9800 . ?
 C154 H154 0.9500 . ?
 C154 C155 1.392(6) . ?
 C154 C153 1.375(6) . ?
 C152 H152 0.9500 . ?
 C152 C153 1.397(5) . ?
 C156 H156 0.9500 . ?
 C156 C155 1.395(5) . ?
 C155 H155 0.9500 . ?
 C153 H153 0.9500 . ?

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
 C19 N24 H24 126.3 . . ?
 C16 N24 H24 126.3 . . ?
 C16 N24 C19 107.4(3) . . ?
 C1 N21 H21 125.7 . . ?
 C4 N21 H21 125.7 . . ?
 C4 N21 C1 108.6(3) . . ?
 C9 N22 H22 126.3 . . ?
 C9 N22 C6 107.4(3) . . ?
 C6 N22 H22 126.3 . . ?
 C11 N23 H23 125.8 . . ?
 C11 N23 C14 108.4(3) . . ?
 C14 N23 H23 125.8 . . ?
 N21 C1 C20 126.3(3) . . ?
 N21 C1 C2 108.2(3) . . ?
 C20 C1 C2 125.4(3) . . ?
 C102 C101 C10 120.6(3) . . ?
 C102 C101 C106 118.1(3) . . ?
 C106 C101 C10 121.2(3) . . ?
 N22 C9 C10 125.8(3) . . ?
 N22 C9 C8 109.1(3) . . ?
 C10 C9 C8 125.1(3) . . ?
 N23 C11 C10 126.1(3) . . ?
 N23 C11 C12 108.3(3) . . ?
 C10 C11 C12 125.6(3) . . ?
 C1 C20 C201 116.4(3) . . ?
 C19 C20 C1 124.6(3) . . ?
 C19 C20 C201 119.0(3) . . ?
 C9 C10 C101 117.7(3) . . ?
 C11 C10 C101 117.4(3) . . ?
 C11 C10 C9 124.9(3) . . ?
 C8 C7 H7 126.4 . . ?
 C8 C7 C6 107.2(3) . . ?
 C6 C7 H7 126.4 . . ?
 C9 C8 H8 126.6 . . ?
 C7 C8 C9 106.9(3) . . ?
 C7 C8 H8 126.6 . . ?
 N22 C6 C7 109.4(3) . . ?
 N22 C6 C5 124.7(3) . . ?
 C5 C6 C7 125.9(3) . . ?
 N23 C14 C15 127.4(3) . . ?
 N23 C14 C13 108.2(3) . . ?
 C15 C14 C13 124.3(3) . . ?
 N24 C19 C20 125.9(3) . . ?
 N24 C19 C18 109.4(3) . . ?
 C20 C19 C18 124.7(3) . . ?
 N21 C4 C3 108.2(3) . . ?
 N21 C4 C5 125.5(3) . . ?
 C5 C4 C3 126.2(3) . . ?
 C202 C201 C20 120.2(3) . . ?
 C206 C201 C20 121.9(3) . . ?
 C206 C201 C202 117.8(3) . . ?
 C19 C18 H18 126.6 . . ?
 C17 C18 C19 106.8(3) . . ?
 C17 C18 H18 126.6 . . ?
 C18 C17 H17 126.3 . . ?
 C18 C17 C16 107.4(3) . . ?
 C16 C17 H17 126.3 . . ?
 C205 C204 C207 120.6(3) . . ?
 C203 C204 C205 117.9(3) . . ?
 C203 C204 C207 121.4(3) . . ?
 C11 C12 H12 126.2 . . ?
 C13 C12 C11 107.7(3) . . ?
 C13 C12 H12 126.2 . . ?
 C4 C3 H3 126.1 . . ?
 C2 C3 C4 107.8(3) . . ?
 C2 C3 H3 126.1 . . ?
 C14 C15 C151 116.9(3) . . ?
 C14 C15 C16 125.0(3) . . ?
 C16 C15 C151 118.1(3) . . ?
 C204 C205 H205 119.4 . . ?
 C206 C205 C204 121.1(3) . . ?
 C206 C205 H205 119.4 . . ?
 C1 C2 H2 126.4 . . ?
 C3 C2 C1 107.2(3) . . ?
 C3 C2 H2 126.4 . . ?
 C201 C202 H202 119.6 . . ?
 C203 C202 C201 120.8(3) . . ?
 C203 C202 H202 119.6 . . ?
 C105 C104 C103 117.7(3) . . ?
 C105 C104 C107 121.1(3) . . ?
 C103 C104 C107 121.2(3) . . ?
 C104 C105 H105 119.1 . . ?
 C106 C105 C104 121.8(3) . . ?
 C106 C105 H105 119.1 . . ?
 C152 C151 C15 118.7(3) . . ?
 C156 C151 C15 122.1(3) . . ?
 C156 C151 C152 119.2(3) . . ?
 C104 C103 H103 119.7 . . ?
 C102 C103 C104 120.6(3) . . ?
 C102 C103 H103 119.7 . . ?
 C201 C206 H206 119.4 . . ?
 C205 C206 C201 121.1(3) . . ?
 C205 C206 H206 119.4 . . ?
 C101 C102 H102 119.4 . . ?
 C103 C102 C101 121.3(3) . . ?
 C103 C102 H102 119.4 . . ?
 C6 C5 Cl1 115.9(2) . . ?
 C6 C5 C4 128.9(3) . . ?
 C4 C5 Cl1 115.2(2) . . ?
 N24 C16 C17 109.0(3) . . ?
 N24 C16 C15 126.6(3) . . ?
 C15 C16 C17 124.4(3) . . ?
 C204 C203 H203 119.4 . . ?
 C202 C203 C204 121.2(3) . . ?
 C202 C203 H203 119.4 . . ?
 C14 C13 H13 126.3 . . ?
 C12 C13 C14 107.5(3) . . ?
 C12 C13 H13 126.3 . . ?
 C101 C106 H106 119.8 . . ?
 C105 C106 C101 120.5(3) . . ?
 C105 C106 H106 119.8 . . ?
 C104 C107 H10A 109.5 . . ?
 C104 C107 H10B 109.5 . . ?
 C104 C107 H10C 109.5 . . ?
 H10A C107 H10B 109.5 . . ?
 H10A C107 H10C 109.5 . . ?
 H10B C107 H10C 109.5 . . ?
 C204 C207 H20A 109.5 . . ?
 C204 C207 H20B 109.5 . . ?
 C204 C207 H20C 109.5 . . ?
 H20A C207 H20B 109.5 . . ?
 H20A C207 H20C 109.5 . . ?
 H20B C207 H20C 109.5 . . ?
 C155 C154 H154 120.3 . . ?
 C153 C154 H154 120.3 . . ?
 C153 C154 C155 119.4(3) . . ?
 C151 C152 H152 120.1 . . ?
 C153 C152 C151 119.7(4) . . ?
 C153 C152 H152 120.1 . . ?
 C151 C156 H156 119.4 . . ?
 C151 C156 C155 121.3(4) . . ?
 C155 C156 H156 119.4 . . ?
 C154 C155 C156 120.0(4) . . ?
 C154 C155 H155 120.0 . . ?
 C156 C155 H155 120.0 . . ?
 C154 C153 C152 120.4(4) . . ?
 C154 C153 H153 119.8 . . ?
 C152 C153 H153 119.8 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 N24 H24 N21 0.88 2.35 2.894(4) 120.1 . yes
 N24 H24 N23 0.88 2.43 2.958(4) 119.4 . yes
 N21 H21 N24 0.88 2.35 2.894(4) 120.0 . yes
 N21 H21 N22 0.88 2.44 2.965(4) 118.8 . yes
 N22 H22 N21 0.88 2.43 2.965(4) 119.6 . yes
 N22 H22 N23 0.88 2.35 2.895(4) 119.8 . yes
 N23 H23 N24 0.88 2.43 2.958(4) 118.6 . yes
 N23 H23 N22 0.88 2.36 2.895(4) 119.7 . yes

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
 N24 C19 C18 C17 -0.9(4) . . . . ?
 N21 C1 C20 C19 -4.6(5) . . . . ?
 N21 C1 C20 C201 176.6(3) . . . . ?
 N21 C1 C2 C3 -1.5(4) . . . . ?
 N21 C4 C3 C2 -0.4(4) . . . . ?
 N21 C4 C5 Cl1 -175.5(3) . . . . ?
 N21 C4 C5 C6 4.9(6) . . . . ?
 N22 C9 C10 C101 -176.3(3) . . . . ?
 N22 C9 C10 C11 2.5(5) . . . . ?
 N22 C9 C8 C7 0.3(4) . . . . ?
 N22 C6 C5 Cl1 177.7(2) . . . . ?
 N22 C6 C5 C4 -2.8(6) . . . . ?
 N23 C11 C10 C101 -175.8(3) . . . . ?
 N23 C11 C10 C9 5.4(5) . . . . ?
 N23 C11 C12 C13 0.3(4) . . . . ?
 N23 C14 C15 C151 172.5(3) . . . . ?
 N23 C14 C15 C16 -6.9(6) . . . . ?
 N23 C14 C13 C12 -0.4(4) . . . . ?
 C1 N21 C4 C3 -0.6(4) . . . . ?
 C1 N21 C4 C5 -177.3(3) . . . . ?
 C1 C20 C19 N24 -1.4(5) . . . . ?
 C1 C20 C19 C18 179.6(3) . . . . ?
 C1 C20 C201 C202 -58.8(4) . . . . ?
 C1 C20 C201 C206 118.5(3) . . . . ?
 C9 N22 C6 C7 1.1(3) . . . . ?
 C9 N22 C6 C5 179.3(3) . . . . ?
 C11 N23 C14 C15 178.2(3) . . . . ?
 C11 N23 C14 C13 0.6(4) . . . . ?
 C11 C12 C13 C14 0.1(4) . . . . ?
 C20 C1 C2 C3 -179.1(3) . . . . ?
 C20 C19 C18 C17 178.2(3) . . . . ?
 C20 C201 C202 C203 175.5(3) . . . . ?
 C20 C201 C206 C205 -176.6(3) . . . . ?
 C10 C101 C102 C103 -177.4(3) . . . . ?
 C10 C101 C106 C105 177.3(3) . . . . ?
 C10 C9 C8 C7 179.8(3) . . . . ?
 C10 C11 C12 C13 179.2(3) . . . . ?
 C7 C6 C5 Cl1 -4.4(4) . . . . ?
 C7 C6 C5 C4 175.1(3) . . . . ?
 C8 C9 C10 C101 4.4(5) . . . . ?
 C8 C9 C10 C11 -176.9(3) . . . . ?
 C8 C7 C6 N22 -0.9(4) . . . . ?
 C8 C7 C6 C5 -179.1(3) . . . . ?
 C6 N22 C9 C10 179.7(3) . . . . ?
 C6 N22 C9 C8 -0.8(3) . . . . ?
 C6 C7 C8 C9 0.4(4) . . . . ?
 C14 N23 C11 C10 -179.5(3) . . . . ?
 C14 N23 C11 C12 -0.5(4) . . . . ?
 C14 C15 C151 C152 -61.7(4) . . . . ?
 C14 C15 C151 C156 118.6(4) . . . . ?
 C14 C15 C16 N24 2.6(6) . . . . ?
 C14 C15 C16 C17 -177.7(3) . . . . ?
 C19 N24 C16 C17 -0.2(4) . . . . ?
 C19 N24 C16 C15 179.5(3) . . . . ?
 C19 C20 C201 C202 122.3(3) . . . . ?
 C19 C20 C201 C206 -60.4(4) . . . . ?
 C19 C18 C17 C16 0.7(4) . . . . ?
 C4 N21 C1 C20 178.8(3) . . . . ?
 C4 N21 C1 C2 1.3(4) . . . . ?
 C4 C3 C2 C1 1.2(4) . . . . ?
 C201 C20 C19 N24 177.4(3) . . . . ?
 C201 C20 C19 C18 -1.6(5) . . . . ?
 C201 C202 C203 C204 1.2(5) . . . . ?
 C18 C17 C16 N24 -0.4(4) . . . . ?
 C18 C17 C16 C15 179.9(3) . . . . ?
 C204 C205 C206 C201 1.3(5) . . . . ?
 C12 C11 C10 C101 5.4(5) . . . . ?
 C12 C11 C10 C9 -173.3(3) . . . . ?
 C3 C4 C5 Cl1 8.3(4) . . . . ?
 C3 C4 C5 C6 -171.2(3) . . . . ?
 C15 C14 C13 C12 -178.2(3) . . . . ?
 C15 C151 C152 C153 179.8(3) . . . . ?
 C15 C151 C156 C155 179.3(3) . . . . ?
 C205 C204 C203 C202 0.8(5) . . . . ?
 C2 C1 C20 C19 172.6(3) . . . . ?
 C2 C1 C20 C201 -6.3(5) . . . . ?
 C202 C201 C206 C205 0.8(4) . . . . ?
 C104 C105 C106 C101 -0.3(5) . . . . ?
 C104 C103 C102 C101 0.4(5) . . . . ?
 C105 C104 C103 C102 -2.4(5) . . . . ?
 C151 C15 C16 N24 -176.7(3) . . . . ?
 C151 C15 C16 C17 3.0(5) . . . . ?
 C151 C152 C153 C154 1.3(6) . . . . ?
 C151 C156 C155 C154 0.5(6) . . . . ?
 C103 C104 C105 C106 2.3(5) . . . . ?
 C206 C201 C202 C203 -2.0(4) . . . . ?
 C102 C101 C10 C9 -117.8(3) . . . . ?
 C102 C101 C10 C11 63.4(4) . . . . ?
 C102 C101 C106 C105 -1.6(5) . . . . ?
 C5 C4 C3 C2 176.3(3) . . . . ?
 C16 N24 C19 C20 -178.4(3) . . . . ?
 C16 N24 C19 C18 0.7(3) . . . . ?
 C16 C15 C151 C152 117.7(4) . . . . ?
 C16 C15 C151 C156 -62.0(5) . . . . ?
 C203 C204 C205 C206 -2.1(5) . . . . ?
 C13 C14 C15 C151 -10.2(5) . . . . ?
 C13 C14 C15 C16 170.4(3) . . . . ?
 C106 C101 C10 C9 63.3(4) . . . . ?
 C106 C101 C10 C11 -115.5(3) . . . . ?
 C106 C101 C102 C103 1.6(4) . . . . ?
 C107 C104 C105 C106 -179.1(3) . . . . ?
 C107 C104 C103 C102 179.1(3) . . . . ?
 C207 C204 C205 C206 178.0(3) . . . . ?
 C207 C204 C203 C202 -179.2(3) . . . . ?
 C152 C151 C156 C155 -0.4(5) . . . . ?
 C156 C151 C152 C153 -0.5(5) . . . . ?
 C155 C154 C153 C152 -1.3(6) . . . . ?
 C153 C154 C155 C156 0.4(6) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT340_dgib005a
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00426 Ang.  
RESPONSE: Low quality data at high angle.
;
_vrf_PLAT906_dgib005a
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.256 Check 
RESPONSE: Low quality data at high angle.
;
_vrf_PLAT911_dgib005a
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: Only 7 reflections missing.
;
