data_kjf150xp
_audit_creation_date               2020-06-27
_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, WI, USA. 
4.	Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. and 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-bromo-10,20-dihexyl-15-phenylporphyrin
_chemical_formula_moiety           'C38 H41 Br N4'
_chemical_formula_sum              'C38 H41 Br N4'
_chemical_formula_weight           633.66
_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' 0.0033 0.0016 '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'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     4.8845(6)
_cell_length_b                     12.1267(12)
_cell_length_c                     26.324(3)
_cell_angle_alpha                  100.441(3)
_cell_angle_beta                   91.101(3)
_cell_angle_gamma                  90.923(3)
_cell_volume                       1532.8(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9105
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        25.23
_cell_measurement_theta_min        2.36
_shelx_estimated_absorpt_T_max     0.852
_shelx_estimated_absorpt_T_min     0.577
_exptl_absorpt_coefficient_mu      1.375
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.5537
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0947 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.7430. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.373
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         Needle
_exptl_crystal_F_000               664
_exptl_crystal_size_max            0.45
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0972
_diffrn_reflns_av_unetI/netI       0.0765
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         5
_diffrn_reflns_limit_h_min         -5
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              37076
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.631
_diffrn_reflns_theta_min           1.574
_diffrn_ambient_temperature        100(2)
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker SMART APEX2 area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4227
_reflns_number_total               5709
_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           0.852
_refine_diff_density_min           -0.947
_refine_diff_density_rms           0.096
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       454
_refine_ls_number_reflns           5709
_refine_ls_number_restraints       73
_refine_ls_R_factor_all            0.0949
_refine_ls_R_factor_gt             0.0652
_refine_ls_restrained_S_all        1.037
_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)+(0.0556P)²+6.1796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1525
_refine_ls_wR_factor_ref           0.1646
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2A-C15 \\sim C15-C151
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C105 \\sim C106 \\sim C1A \\sim C104: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
C151 \\sim C156 \\sim C155 \\sim C154 \\sim C153 \\sim C152: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C151) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7A(0.5)
 H21(0.9) H22(0.1) H23(0.9) H24(0.1) H10I(0.5) H10J(0.5) H10K(0.5) H10L(0.5)
 C106(0.5) H10M(0.5) H10N(0.5) H10O(0.5) C151(0.5) C156(0.5) H156(0.5)
 C155(0.5) H155(0.5) C154(0.5) H154(0.5) C153(0.5) H153(0.5) C152(0.5) H152(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C105(H10K,H10L), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F),
 C204(H20G,H20H), C205(H20I,H20J)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7(H7), C7A(H7A),
 C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), N21(H21), N22(H22), N23(H23),
 N24(H24), C156(H156), C155(H155), C154(H154), C153(H153), C152(H152)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C106(H10M,H10N,H10O), C206(H20K,H20L,H20M)
;
_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
 Br1 Br 0.42973(13) 0.32650(5) 0.02796(2) 0.03239(19) Uani 1 1 d . . . . .
 C1 C 0.2026(10) 0.2997(4) 0.20890(18) 0.0220(11) Uani 1 1 d . . . . .
 C1A C 1.840(2) 0.9540(11) 0.0278(4) 0.0395(12) Uani 0.5 1 d . U P A 2
 H1AA H 1.978167 0.895581 0.021818 0.059 Uiso 0.5 1 calc GR . P A 2
 H1AB H 1.920496 1.025325 0.022378 0.059 Uiso 0.5 1 calc GR . P A 2
 H1AC H 1.684540 0.932949 0.003762 0.059 Uiso 0.5 1 calc GR . P A 2
 C2 C 0.0469(11) 0.2313(4) 0.16753(19) 0.0272(12) Uani 1 1 d . . . . .
 H2 H -0.098285 0.180653 0.171394 0.033 Uiso 1 1 calc R . . . .
 C2A C 0.871(3) 0.6353(8) 0.4125(4) 0.012(3) Uani 0.5 1 d D U P B 2
 C3 C 0.1421(11) 0.2516(4) 0.12260(19) 0.0274(12) Uani 1 1 d . . . . .
 H3 H 0.076678 0.217753 0.089082 0.033 Uiso 1 1 calc R . . . .
 C3A C 0.665(2) 0.6666(8) 0.4451(4) 0.026(2) Uani 0.5 1 d . . P B 2
 H3A H 0.481343 0.655001 0.432427 0.031 Uiso 0.5 1 calc R . P B 2
 C4 C 0.3606(10) 0.3334(4) 0.13417(19) 0.0236(11) Uani 1 1 d . . . . .
 C4A C 0.712(2) 0.7154(9) 0.4971(4) 0.030(3) Uani 0.5 1 d . . P B 2
 H4A H 0.560871 0.736202 0.518800 0.036 Uiso 0.5 1 calc R . P B 2
 C5 C 0.5108(10) 0.3795(4) 0.09943(17) 0.0214(11) Uani 1 1 d . . . . .
 C5A C 0.968(4) 0.7331(9) 0.5163(6) 0.027(4) Uani 0.5 1 d . . P B 2
 H5A H 0.997461 0.768894 0.551262 0.033 Uiso 0.5 1 calc R . P B 2
 C6 C 0.7205(10) 0.4630(4) 0.10977(17) 0.0201(10) Uani 1 1 d . . . . .
 C6A C 1.196(2) 0.6985(9) 0.4848(4) 0.028(2) Uani 0.5 1 d . . P B 2
 H6A H 1.377695 0.707804 0.498852 0.034 Uiso 0.5 1 calc R . P B 2
 C7 C 0.8615(10) 0.5140(4) 0.07196(19) 0.0240(11) Uani 1 1 d . . . . .
 H7 H 0.829217 0.498754 0.035632 0.029 Uiso 1 1 calc R . . . .
 C7A C 1.150(2) 0.6508(8) 0.4331(4) 0.027(2) Uani 0.5 1 d . . P B 2
 H7A H 1.299373 0.628448 0.411320 0.033 Uiso 0.5 1 calc R . P B 2
 C8 C 1.0468(11) 0.5870(4) 0.09788(19) 0.0249(11) Uani 1 1 d . . . . .
 H8 H 1.170494 0.632833 0.083084 0.030 Uiso 1 1 calc R . . . .
 C9 C 1.0252(10) 0.5836(4) 0.15245(18) 0.0203(10) Uani 1 1 d . . . . .
 C10 C 1.1813(10) 0.6483(4) 0.19241(19) 0.0220(11) Uani 1 1 d . . . . .
 C11 C 1.1398(10) 0.6519(4) 0.24475(18) 0.0221(11) Uani 1 1 d . . . . .
 C12 C 1.2836(11) 0.7272(4) 0.28608(19) 0.0296(12) Uani 1 1 d . . . . .
 H12 H 1.426783 0.778697 0.282181 0.036 Uiso 1 1 calc R . . . .
 C13 C 1.1777(12) 0.7108(5) 0.3309(2) 0.0349(14) Uani 1 1 d . . . . .
 H13 H 1.229992 0.750601 0.364264 0.042 Uiso 1 1 calc R . . . .
 C14 C 0.9735(10) 0.6238(4) 0.32004(18) 0.0242(11) Uani 1 1 d . . . . .
 C15 C 0.8267(10) 0.5752(4) 0.35649(18) 0.0256(11) Uani 1 1 d D . . . .
 C16 C 0.6332(11) 0.4875(4) 0.34441(18) 0.0241(11) Uani 1 1 d . . . . .
 C17 C 0.5016(11) 0.4311(4) 0.38131(19) 0.0290(12) Uani 1 1 d . . . . .
 H17 H 0.536118 0.444644 0.417571 0.035 Uiso 1 1 calc R . . . .
 C18 C 0.3216(11) 0.3561(4) 0.35526(19) 0.0283(12) Uani 1 1 d . . . . .
 H18 H 0.205162 0.306939 0.369659 0.034 Uiso 1 1 calc R . . . .
 C19 C 0.3370(11) 0.3638(4) 0.30122(18) 0.0232(11) Uani 1 1 d . . . . .
 C20 C 0.1741(10) 0.3001(4) 0.26168(18) 0.0218(11) Uani 1 1 d . . . . .
 N21 N 0.3933(8) 0.3595(3) 0.18660(15) 0.0212(9) Uani 1 1 d . . . . .
 H21 H 0.516462 0.406890 0.203417 0.025 Uiso 0.9 1 calc R . P C 1
 N22 N 0.8201(8) 0.5073(3) 0.15806(15) 0.0194(9) Uani 1 1 d . . . . .
 H22 H 0.764166 0.490313 0.187332 0.023 Uiso 0.1 1 calc R . P D 2
 N23 N 0.9533(8) 0.5922(3) 0.26729(15) 0.0225(9) Uani 1 1 d . . . . .
 H23 H 0.837690 0.541290 0.250576 0.027 Uiso 0.9 1 calc R . P E 1
 N24 N 0.5335(8) 0.4431(3) 0.29590(15) 0.0223(9) Uani 1 1 d . . . . .
 H24 H 0.585644 0.461764 0.266741 0.027 Uiso 0.1 1 calc R . P F 2
 C101 C 1.4002(10) 0.7289(4) 0.17685(18) 0.0199(10) Uani 1 1 d . . . . .
 H10A H 1.553587 0.738392 0.202497 0.024 Uiso 1 1 calc R . . . .
 H10B H 1.473663 0.695403 0.142853 0.024 Uiso 1 1 calc R . . . .
 C102 C 1.2860(11) 0.8419(4) 0.1738(2) 0.0294(12) Uani 1 1 d . . . . .
 H10C H 1.223814 0.877146 0.208393 0.035 Uiso 1 1 calc R . . . .
 H10D H 1.124079 0.831497 0.150059 0.035 Uiso 1 1 calc R . . . .
 C103 C 1.4904(11) 0.9209(4) 0.15500(19) 0.0287(12) Uani 1 1 d . . . . .
 H10E H 1.656088 0.928430 0.177708 0.034 Uiso 1 1 calc R . . . .
 H10F H 1.408803 0.995958 0.158124 0.034 Uiso 1 1 calc R . . . .
 C104 C 1.5747(12) 0.8819(5) 0.0993(2) 0.0390(10) Uani 1 1 d . U . . .
 H10G H 1.675718 0.811127 0.097133 0.047 Uiso 1 1 calc R . . . .
 H10H H 1.407344 0.865433 0.077225 0.047 Uiso 1 1 calc R . . . .
 C105 C 1.7510(12) 0.9653(5) 0.0781(2) 0.0397(10) Uani 1 1 d . U . . .
 H10I H 1.899478 0.993548 0.103435 0.048 Uiso 0.5 1 calc R . P A 1
 H10J H 1.836650 0.927147 0.045990 0.048 Uiso 0.5 1 calc R . P A 1
 H10K H 1.652291 1.036968 0.084847 0.048 Uiso 0.5 1 calc R . P A 2
 H10L H 1.918406 0.976734 0.100328 0.048 Uiso 0.5 1 calc R . P A 2
 C106 C 1.598(2) 1.0577(10) 0.0671(4) 0.0381(12) Uani 0.5 1 d . U P A 1
 H10M H 1.698154 1.094592 0.042733 0.057 Uiso 0.5 1 calc GR . P A 1
 H10N H 1.571834 1.111309 0.099197 0.057 Uiso 0.5 1 calc GR . P A 1
 H10O H 1.419340 1.030633 0.051907 0.057 Uiso 0.5 1 calc GR . P A 1
 C151 C 0.895(3) 0.6119(12) 0.4130(4) 0.0260(12) Uani 0.5 1 d D U P B 1
 C156 C 0.866(2) 0.7255(9) 0.4323(4) 0.0261(11) Uani 0.5 1 d . U P B 1
 H156 H 0.801195 0.772731 0.409746 0.031 Uiso 0.5 1 calc R . P B 1
 C155 C 0.927(2) 0.7721(9) 0.4831(4) 0.0263(11) Uani 0.5 1 d . U P B 1
 H155 H 0.918746 0.850839 0.494591 0.032 Uiso 0.5 1 calc R . P B 1
 C154 C 1.003(4) 0.7018(14) 0.5175(8) 0.0261(12) Uani 0.5 1 d . U P B 1
 H154 H 1.047770 0.732047 0.552585 0.031 Uiso 0.5 1 calc R . P B 1
 C153 C 1.012(2) 0.5865(8) 0.4993(4) 0.0261(11) Uani 0.5 1 d . U P B 1
 H153 H 1.053062 0.537233 0.522532 0.031 Uiso 0.5 1 calc R . P B 1
 C152 C 0.960(2) 0.5434(9) 0.4475(4) 0.0260(11) Uani 0.5 1 d . U P B 1
 H152 H 0.970236 0.464839 0.435611 0.031 Uiso 0.5 1 calc R . P B 1
 C201 C -0.0450(10) 0.2205(4) 0.27746(19) 0.0229(11) Uani 1 1 d . . . . .
 H20A H -0.112139 0.253026 0.312104 0.027 Uiso 1 1 calc R . . . .
 H20B H -0.202110 0.213681 0.252700 0.027 Uiso 1 1 calc R . . . .
 C202 C 0.0655(11) 0.1050(4) 0.2786(2) 0.0279(12) Uani 1 1 d . . . . .
 H20C H 0.227545 0.112775 0.302251 0.033 Uiso 1 1 calc R . . . .
 H20D H 0.126978 0.072058 0.243616 0.033 Uiso 1 1 calc R . . . .
 C203 C -0.1417(11) 0.0242(4) 0.29600(19) 0.0278(12) Uani 1 1 d . . . . .
 H20E H -0.066543 -0.052303 0.289478 0.033 Uiso 1 1 calc R . . . .
 H20F H -0.311914 0.022686 0.274837 0.033 Uiso 1 1 calc R . . . .
 C204 C -0.2125(12) 0.0554(4) 0.35326(19) 0.0299(12) Uani 1 1 d . . . . .
 H20G H -0.041110 0.062894 0.374408 0.036 Uiso 1 1 calc R . . . .
 H20H H -0.302462 0.129025 0.359298 0.036 Uiso 1 1 calc R . . . .
 C205 C -0.4001(12) -0.0309(5) 0.37072(19) 0.0330(13) Uani 1 1 d . . . . .
 H20I H -0.313456 -0.105201 0.363210 0.040 Uiso 1 1 calc R . . . .
 H20J H -0.574357 -0.036076 0.350520 0.040 Uiso 1 1 calc R . . . .
 C206 C -0.4626(15) -0.0034(5) 0.4283(2) 0.0484(17) Uani 1 1 d . . . . .
 H20K H -0.553367 0.069085 0.435846 0.073 Uiso 1 1 calc GR . . . .
 H20L H -0.291376 0.000470 0.448573 0.073 Uiso 1 1 calc GR . . . .
 H20M H -0.583233 -0.061938 0.437242 0.073 Uiso 1 1 calc GR . . . .


_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
 Br1 C5 1.907(4) . ?
 C1 C2 1.439(6) . ?
 C1 C20 1.398(7) . ?
 C1 N21 1.376(6) . ?
 C1A H1AA 0.9800 . ?
 C1A H1AB 0.9800 . ?
 C1A H1AC 0.9800 . ?
 C1A C105 1.383(12) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.341(7) . ?
 C2A C3A 1.350(16) . ?
 C2A C7A 1.452(16) . ?
 C2A C15 1.531(10) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.435(7) . ?
 C3A H3A 0.9500 . ?
 C3A C4A 1.401(13) . ?
 C4 C5 1.373(7) . ?
 C4 N21 1.365(6) . ?
 C4A H4A 0.9500 . ?
 C4A C5A 1.34(2) . ?
 C5 C6 1.416(7) . ?
 C5A H5A 0.9500 . ?
 C5A C6A 1.43(2) . ?
 C6 C7 1.443(7) . ?
 C6 N22 1.364(6) . ?
 C6A H6A 0.9500 . ?
 C6A C7A 1.393(13) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.342(7) . ?
 C7A H7A 0.9500 . ?
 C8 H8 0.9500 . ?
 C8 C9 1.450(7) . ?
 C9 C10 1.398(6) . ?
 C9 N22 1.381(6) . ?
 C10 C11 1.389(7) . ?
 C10 C101 1.547(7) . ?
 C11 C12 1.449(7) . ?
 C11 N23 1.365(6) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.343(7) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.428(7) . ?
 C14 C15 1.414(7) . ?
 C14 N23 1.373(6) . ?
 C15 C16 1.399(7) . ?
 C15 C151 1.502(11) . ?
 C16 C17 1.441(7) . ?
 C16 N24 1.370(6) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.340(7) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.445(7) . ?
 C19 C20 1.404(7) . ?
 C19 N24 1.374(6) . ?
 C20 C201 1.542(6) . ?
 N21 H21 0.8800 . ?
 N22 H22 0.8800 . ?
 N23 H23 0.8800 . ?
 N24 H24 0.8800 . ?
 C101 H10A 0.9900 . ?
 C101 H10B 0.9900 . ?
 C101 C102 1.502(7) . ?
 C102 H10C 0.9900 . ?
 C102 H10D 0.9900 . ?
 C102 C103 1.522(7) . ?
 C103 H10E 0.9900 . ?
 C103 H10F 0.9900 . ?
 C103 C104 1.524(7) . ?
 C104 H10G 0.9900 . ?
 C104 H10H 0.9900 . ?
 C104 C105 1.507(8) . ?
 C105 H10I 0.9900 . ?
 C105 H10J 0.9900 . ?
 C105 H10K 0.9900 . ?
 C105 H10L 0.9900 . ?
 C105 C106 1.425(13) . ?
 C106 H10M 0.9800 . ?
 C106 H10N 0.9800 . ?
 C106 H10O 0.9800 . ?
 C151 C156 1.390(17) . ?
 C151 C152 1.375(17) . ?
 C156 H156 0.9500 . ?
 C156 C155 1.379(14) . ?
 C155 H155 0.9500 . ?
 C155 C154 1.40(2) . ?
 C154 H154 0.9500 . ?
 C154 C153 1.40(2) . ?
 C153 H153 0.9500 . ?
 C153 C152 1.385(13) . ?
 C152 H152 0.9500 . ?
 C201 H20A 0.9900 . ?
 C201 H20B 0.9900 . ?
 C201 C202 1.514(7) . ?
 C202 H20C 0.9900 . ?
 C202 H20D 0.9900 . ?
 C202 C203 1.530(7) . ?
 C203 H20E 0.9900 . ?
 C203 H20F 0.9900 . ?
 C203 C204 1.534(7) . ?
 C204 H20G 0.9900 . ?
 C204 H20H 0.9900 . ?
 C204 C205 1.519(7) . ?
 C205 H20I 0.9900 . ?
 C205 H20J 0.9900 . ?
 C205 C206 1.529(7) . ?
 C206 H20K 0.9800 . ?
 C206 H20L 0.9800 . ?
 C206 H20M 0.9800 . ?

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
 C20 C1 C2 126.1(4) . . ?
 N21 C1 C2 107.1(4) . . ?
 N21 C1 C20 126.7(4) . . ?
 H1AA C1A H1AB 109.5 . . ?
 H1AA C1A H1AC 109.5 . . ?
 H1AB C1A H1AC 109.5 . . ?
 C105 C1A H1AA 109.5 . . ?
 C105 C1A H1AB 109.5 . . ?
 C105 C1A H1AC 109.5 . . ?
 C1 C2 H2 125.9 . . ?
 C3 C2 C1 108.2(4) . . ?
 C3 C2 H2 125.9 . . ?
 C3A C2A C7A 117.9(8) . . ?
 C3A C2A C15 123.7(10) . . ?
 C7A C2A C15 118.2(9) . . ?
 C2 C3 H3 126.1 . . ?
 C2 C3 C4 107.8(4) . . ?
 C4 C3 H3 126.1 . . ?
 C2A C3A H3A 118.8 . . ?
 C2A C3A C4A 122.4(10) . . ?
 C4A C3A H3A 118.8 . . ?
 C5 C4 C3 127.0(4) . . ?
 N21 C4 C3 107.9(4) . . ?
 N21 C4 C5 125.1(4) . . ?
 C3A C4A H4A 119.8 . . ?
 C5A C4A C3A 120.4(12) . . ?
 C5A C4A H4A 119.8 . . ?
 C4 C5 Br1 116.9(3) . . ?
 C4 C5 C6 128.2(4) . . ?
 C6 C5 Br1 114.9(3) . . ?
 C4A C5A H5A 119.8 . . ?
 C4A C5A C6A 120.5(13) . . ?
 C6A C5A H5A 119.8 . . ?
 C5 C6 C7 126.2(4) . . ?
 N22 C6 C5 124.1(4) . . ?
 N22 C6 C7 109.7(4) . . ?
 C5A C6A H6A 120.5 . . ?
 C7A C6A C5A 118.9(11) . . ?
 C7A C6A H6A 120.5 . . ?
 C6 C7 H7 126.5 . . ?
 C8 C7 C6 106.9(4) . . ?
 C8 C7 H7 126.5 . . ?
 C2A C7A H7A 120.1 . . ?
 C6A C7A C2A 119.7(10) . . ?
 C6A C7A H7A 120.1 . . ?
 C7 C8 H8 126.0 . . ?
 C7 C8 C9 108.0(4) . . ?
 C9 C8 H8 126.0 . . ?
 C10 C9 C8 125.8(4) . . ?
 N22 C9 C8 108.1(4) . . ?
 N22 C9 C10 126.1(4) . . ?
 C9 C10 C101 117.0(4) . . ?
 C11 C10 C9 124.9(5) . . ?
 C11 C10 C101 117.9(4) . . ?
 C10 C11 C12 124.8(5) . . ?
 N23 C11 C10 128.2(4) . . ?
 N23 C11 C12 107.0(4) . . ?
 C11 C12 H12 126.2 . . ?
 C13 C12 C11 107.6(4) . . ?
 C13 C12 H12 126.2 . . ?
 C12 C13 H13 125.7 . . ?
 C12 C13 C14 108.6(4) . . ?
 C14 C13 H13 125.7 . . ?
 C15 C14 C13 126.8(4) . . ?
 N23 C14 C13 107.2(4) . . ?
 N23 C14 C15 126.0(4) . . ?
 C14 C15 C2A 114.2(6) . . ?
 C14 C15 C151 119.0(7) . . ?
 C16 C15 C2A 120.2(6) . . ?
 C16 C15 C14 125.2(4) . . ?
 C16 C15 C151 115.6(7) . . ?
 C15 C16 C17 125.3(4) . . ?
 N24 C16 C15 125.7(4) . . ?
 N24 C16 C17 108.9(4) . . ?
 C16 C17 H17 126.2 . . ?
 C18 C17 C16 107.6(4) . . ?
 C18 C17 H17 126.2 . . ?
 C17 C18 H18 126.3 . . ?
 C17 C18 C19 107.5(4) . . ?
 C19 C18 H18 126.3 . . ?
 C20 C19 C18 124.5(4) . . ?
 N24 C19 C18 108.6(4) . . ?
 N24 C19 C20 126.9(4) . . ?
 C1 C20 C19 125.1(4) . . ?
 C1 C20 C201 117.4(4) . . ?
 C19 C20 C201 117.5(4) . . ?
 C1 N21 H21 125.5 . . ?
 C4 N21 C1 108.9(4) . . ?
 C4 N21 H21 125.5 . . ?
 C6 N22 C9 107.2(4) . . ?
 C6 N22 H22 126.4 . . ?
 C9 N22 H22 126.4 . . ?
 C11 N23 C14 109.6(4) . . ?
 C11 N23 H23 125.2 . . ?
 C14 N23 H23 125.2 . . ?
 C16 N24 C19 107.3(4) . . ?
 C16 N24 H24 126.3 . . ?
 C19 N24 H24 126.3 . . ?
 C10 C101 H10A 109.2 . . ?
 C10 C101 H10B 109.2 . . ?
 H10A C101 H10B 107.9 . . ?
 C102 C101 C10 112.1(4) . . ?
 C102 C101 H10A 109.2 . . ?
 C102 C101 H10B 109.2 . . ?
 C101 C102 H10C 108.8 . . ?
 C101 C102 H10D 108.8 . . ?
 C101 C102 C103 113.6(4) . . ?
 H10C C102 H10D 107.7 . . ?
 C103 C102 H10C 108.8 . . ?
 C103 C102 H10D 108.8 . . ?
 C102 C103 H10E 108.8 . . ?
 C102 C103 H10F 108.8 . . ?
 C102 C103 C104 113.6(4) . . ?
 H10E C103 H10F 107.7 . . ?
 C104 C103 H10E 108.8 . . ?
 C104 C103 H10F 108.8 . . ?
 C103 C104 H10G 108.7 . . ?
 C103 C104 H10H 108.7 . . ?
 H10G C104 H10H 107.6 . . ?
 C105 C104 C103 114.3(5) . . ?
 C105 C104 H10G 108.7 . . ?
 C105 C104 H10H 108.7 . . ?
 C1A C105 C104 125.9(7) . . ?
 C1A C105 H10K 105.8 . . ?
 C1A C105 H10L 105.8 . . ?
 C104 C105 H10I 109.2 . . ?
 C104 C105 H10J 109.2 . . ?
 C104 C105 H10K 105.8 . . ?
 C104 C105 H10L 105.8 . . ?
 H10I C105 H10J 107.9 . . ?
 H10K C105 H10L 106.2 . . ?
 C106 C105 C104 112.2(7) . . ?
 C106 C105 H10I 109.2 . . ?
 C106 C105 H10J 109.2 . . ?
 C105 C106 H10M 109.5 . . ?
 C105 C106 H10N 109.5 . . ?
 C105 C106 H10O 109.5 . . ?
 H10M C106 H10N 109.5 . . ?
 H10M C106 H10O 109.5 . . ?
 H10N C106 H10O 109.5 . . ?
 C156 C151 C15 115.7(11) . . ?
 C152 C151 C15 126.4(11) . . ?
 C152 C151 C156 117.6(10) . . ?
 C151 C156 H156 118.8 . . ?
 C155 C156 C151 122.4(10) . . ?
 C155 C156 H156 118.8 . . ?
 C156 C155 H155 120.4 . . ?
 C156 C155 C154 119.1(12) . . ?
 C154 C155 H155 120.4 . . ?
 C155 C154 H154 120.6 . . ?
 C153 C154 C155 118.8(16) . . ?
 C153 C154 H154 120.6 . . ?
 C154 C153 H153 119.9 . . ?
 C152 C153 C154 120.3(12) . . ?
 C152 C153 H153 119.9 . . ?
 C151 C152 C153 121.5(10) . . ?
 C151 C152 H152 119.3 . . ?
 C153 C152 H152 119.3 . . ?
 C20 C201 H20A 109.2 . . ?
 C20 C201 H20B 109.2 . . ?
 H20A C201 H20B 107.9 . . ?
 C202 C201 C20 112.1(4) . . ?
 C202 C201 H20A 109.2 . . ?
 C202 C201 H20B 109.2 . . ?
 C201 C202 H20C 108.7 . . ?
 C201 C202 H20D 108.7 . . ?
 C201 C202 C203 114.0(4) . . ?
 H20C C202 H20D 107.6 . . ?
 C203 C202 H20C 108.7 . . ?
 C203 C202 H20D 108.7 . . ?
 C202 C203 H20E 108.9 . . ?
 C202 C203 H20F 108.9 . . ?
 C202 C203 C204 113.6(4) . . ?
 H20E C203 H20F 107.7 . . ?
 C204 C203 H20E 108.9 . . ?
 C204 C203 H20F 108.9 . . ?
 C203 C204 H20G 109.1 . . ?
 C203 C204 H20H 109.1 . . ?
 H20G C204 H20H 107.8 . . ?
 C205 C204 C203 112.7(4) . . ?
 C205 C204 H20G 109.1 . . ?
 C205 C204 H20H 109.1 . . ?
 C204 C205 H20I 108.9 . . ?
 C204 C205 H20J 108.9 . . ?
 C204 C205 C206 113.2(4) . . ?
 H20I C205 H20J 107.8 . . ?
 C206 C205 H20I 108.9 . . ?
 C206 C205 H20J 108.9 . . ?
 C205 C206 H20K 109.5 . . ?
 C205 C206 H20L 109.5 . . ?
 C205 C206 H20M 109.5 . . ?
 H20K C206 H20L 109.5 . . ?
 H20K C206 H20M 109.5 . . ?
 H20L C206 H20M 109.5 . . ?

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
 N21 H21 N22 0.88 2.38 2.924(5) 120.6 . yes
 N21 H21 N24 0.88 2.39 2.936(5) 120.1 . yes
 N23 H23 N24 0.88 2.36 2.911(6) 120.8 . 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
 Br1 C5 C6 C7 3.7(6) . . . . ?
 Br1 C5 C6 N22 -176.1(4) . . . . ?
 C1 C2 C3 C4 -0.1(6) . . . . ?
 C1 C20 C201 C202 87.7(5) . . . . ?
 C2 C1 C20 C19 176.9(5) . . . . ?
 C2 C1 C20 C201 -0.3(8) . . . . ?
 C2 C1 N21 C4 1.1(6) . . . . ?
 C2 C3 C4 C5 -178.6(5) . . . . ?
 C2 C3 C4 N21 0.7(6) . . . . ?
 C2A C3A C4A C5A 0.0(16) . . . . ?
 C2A C15 C16 C17 -12.9(9) . . . . ?
 C2A C15 C16 N24 165.6(6) . . . . ?
 C3 C4 C5 Br1 -2.0(7) . . . . ?
 C3 C4 C5 C6 177.6(5) . . . . ?
 C3 C4 N21 C1 -1.1(6) . . . . ?
 C3A C2A C7A C6A -1.1(15) . . . . ?
 C3A C2A C15 C14 130.4(10) . . . . ?
 C3A C2A C15 C16 -43.3(12) . . . . ?
 C3A C4A C5A C6A -2.4(17) . . . . ?
 C4 C5 C6 C7 -175.9(5) . . . . ?
 C4 C5 C6 N22 4.3(8) . . . . ?
 C4A C5A C6A C7A 2.9(17) . . . . ?
 C5 C4 N21 C1 178.2(5) . . . . ?
 C5 C6 C7 C8 -178.9(5) . . . . ?
 C5 C6 N22 C9 178.6(4) . . . . ?
 C5A C6A C7A C2A -1.1(15) . . . . ?
 C6 C7 C8 C9 -0.2(6) . . . . ?
 C7 C6 N22 C9 -1.2(5) . . . . ?
 C7 C8 C9 C10 -179.3(5) . . . . ?
 C7 C8 C9 N22 -0.5(6) . . . . ?
 C7A C2A C3A C4A 1.7(15) . . . . ?
 C7A C2A C15 C14 -55.2(10) . . . . ?
 C7A C2A C15 C16 131.0(9) . . . . ?
 C8 C9 C10 C11 173.4(5) . . . . ?
 C8 C9 C10 C101 -1.2(7) . . . . ?
 C8 C9 N22 C6 1.1(5) . . . . ?
 C9 C10 C11 C12 -173.5(5) . . . . ?
 C9 C10 C11 N23 2.9(9) . . . . ?
 C9 C10 C101 C102 88.6(5) . . . . ?
 C10 C9 N22 C6 179.8(5) . . . . ?
 C10 C11 C12 C13 176.4(5) . . . . ?
 C10 C11 N23 C14 -177.9(5) . . . . ?
 C10 C101 C102 C103 -176.1(4) . . . . ?
 C11 C10 C101 C102 -86.4(5) . . . . ?
 C11 C12 C13 C14 1.9(7) . . . . ?
 C12 C11 N23 C14 -0.9(6) . . . . ?
 C12 C13 C14 C15 175.0(5) . . . . ?
 C12 C13 C14 N23 -2.5(7) . . . . ?
 C13 C14 C15 C2A 8.6(9) . . . . ?
 C13 C14 C15 C16 -178.0(6) . . . . ?
 C13 C14 C15 C151 -3.4(11) . . . . ?
 C13 C14 N23 C11 2.1(6) . . . . ?
 C14 C15 C16 C17 174.1(5) . . . . ?
 C14 C15 C16 N24 -7.5(9) . . . . ?
 C14 C15 C151 C156 59.2(15) . . . . ?
 C14 C15 C151 C152 -126.6(13) . . . . ?
 C15 C2A C3A C4A 176.1(9) . . . . ?
 C15 C2A C7A C6A -175.8(8) . . . . ?
 C15 C14 N23 C11 -175.5(5) . . . . ?
 C15 C16 C17 C18 177.2(5) . . . . ?
 C15 C16 N24 C19 -176.5(5) . . . . ?
 C15 C151 C156 C155 -178.3(10) . . . . ?
 C15 C151 C152 C153 -178.0(11) . . . . ?
 C16 C15 C151 C156 -125.7(11) . . . . ?
 C16 C15 C151 C152 48.5(17) . . . . ?
 C16 C17 C18 C19 0.1(6) . . . . ?
 C17 C16 N24 C19 2.2(6) . . . . ?
 C17 C18 C19 C20 -178.4(5) . . . . ?
 C17 C18 C19 N24 1.2(6) . . . . ?
 C18 C19 C20 C1 -174.3(5) . . . . ?
 C18 C19 C20 C201 2.9(8) . . . . ?
 C18 C19 N24 C16 -2.1(6) . . . . ?
 C19 C20 C201 C202 -89.7(5) . . . . ?
 C20 C1 C2 C3 -177.4(5) . . . . ?
 C20 C1 N21 C4 177.8(5) . . . . ?
 C20 C19 N24 C16 177.5(5) . . . . ?
 C20 C201 C202 C203 177.9(4) . . . . ?
 N21 C1 C2 C3 -0.6(6) . . . . ?
 N21 C1 C20 C19 0.7(9) . . . . ?
 N21 C1 C20 C201 -176.4(4) . . . . ?
 N21 C4 C5 Br1 178.8(4) . . . . ?
 N21 C4 C5 C6 -1.6(8) . . . . ?
 N22 C6 C7 C8 0.9(6) . . . . ?
 N22 C9 C10 C11 -5.2(8) . . . . ?
 N22 C9 C10 C101 -179.8(4) . . . . ?
 N23 C11 C12 C13 -0.7(6) . . . . ?
 N23 C14 C15 C2A -174.3(6) . . . . ?
 N23 C14 C15 C16 -0.9(9) . . . . ?
 N23 C14 C15 C151 173.7(8) . . . . ?
 N24 C16 C17 C18 -1.4(6) . . . . ?
 N24 C19 C20 C1 6.2(9) . . . . ?
 N24 C19 C20 C201 -176.7(5) . . . . ?
 C101 C10 C11 C12 1.1(8) . . . . ?
 C101 C10 C11 N23 177.5(5) . . . . ?
 C101 C102 C103 C104 65.5(6) . . . . ?
 C102 C103 C104 C105 173.3(5) . . . . ?
 C103 C104 C105 C1A -175.5(8) . . . . ?
 C103 C104 C105 C106 -73.8(8) . . . . ?
 C151 C15 C16 C17 -0.7(10) . . . . ?
 C151 C15 C16 N24 177.7(8) . . . . ?
 C151 C156 C155 C154 -4.8(19) . . . . ?
 C156 C151 C152 C153 -4(2) . . . . ?
 C156 C155 C154 C153 0(2) . . . . ?
 C155 C154 C153 C152 3(2) . . . . ?
 C154 C153 C152 C151 -1.2(19) . . . . ?
 C152 C151 C156 C155 7(2) . . . . ?
 C201 C202 C203 C204 -69.1(6) . . . . ?
 C202 C203 C204 C205 -175.3(5) . . . . ?
 C203 C204 C205 C206 177.6(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT220_kjf150xp
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        4.0 Ratio 
RESPONSE: This is due to weak high angle data and disorder in the structure.
;
_vrf_PLAT341_kjf150xp
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00713 Ang.  
RESPONSE: This is due to weak high angle data and disorder in the structure.
;
_vrf_PLAT906_kjf150xp
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.763 Check 
RESPONSE: This is due to weak high angle data in the structure.
;
