data_ms567
_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
;
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-10,15,20-triphenylporphyrin
_chemical_formula_moiety           'C38 H25 Br N4'
_chemical_formula_sum              'C38 H25 Br N4'
_chemical_formula_weight           617.53
_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'
 'Br' 'Br' -0.6763 1.2805
 '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        '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                     6.3629(3)
_cell_length_b                     12.5190(5)
_cell_length_c                     18.7822(8)
_cell_angle_alpha                  101.002(2)
_cell_angle_beta                   92.447(2)
_cell_angle_gamma                  101.742(2)
_cell_volume                       1432.72(11)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9901
_cell_measurement_temperature      100
_cell_measurement_theta_max        66.92
_cell_measurement_theta_min        3.68
_shelx_estimated_absorpt_T_max     0.808
_shelx_estimated_absorpt_T_min     0.555
_exptl_absorpt_coefficient_mu      2.223
_exptl_absorpt_correction_T_max    0.7528
_exptl_absorpt_correction_T_min    0.6376
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0697 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.8470.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               632
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0277
_diffrn_reflns_av_unetI/netI       0.0357
_diffrn_reflns_Laue_measured_fraction_full  0.963
_diffrn_reflns_Laue_measured_fraction_max  0.963
_diffrn_reflns_limit_h_max         5
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              12765
_diffrn_reflns_point_group_measured_fraction_full  0.963
_diffrn_reflns_point_group_measured_fraction_max  0.963
_diffrn_reflns_theta_full          65.991
_diffrn_reflns_theta_max           65.991
_diffrn_reflns_theta_min           2.405
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   8.258
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.963
_diffrn_measured_fraction_theta_max  0.963
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker SMART APEX2 area detector'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4616
_reflns_number_total               4822
_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+ Ver. 8.34A (Bruker, 2014)'
_computing_data_collection         'APEX2 Ver. v.7-1 (Bruker, 2014)'
_computing_data_reduction          'SAINT+ Ver. 8.34A (Bruker, 2014)'
_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      'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max           0.455
_refine_diff_density_min           -0.382
_refine_diff_density_rms           0.066
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       388
_refine_ls_number_reflns           4822
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0320
_refine_ls_R_factor_gt             0.0308
_refine_ls_restrained_S_all        1.053
_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)+(0.0361P)²+1.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0775
_refine_ls_wR_factor_ref           0.0785
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H21(0.5) H22(0.5) H23(0.5) H24(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206), N21(H21), N22(H22), N23(H23), N24(H24)
;
_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 1.22119(3) 0.73396(2) 0.40637(2) 0.02187(9) Uani 1 1 d . . . . .
 C1 C 0.5637(3) 0.43295(15) 0.37323(10) 0.0175(4) Uani 1 1 d . . . . .
 C2 C 0.7469(3) 0.42243(16) 0.41786(10) 0.0206(4) Uani 1 1 d . . . . .
 H2 H 0.753119 0.363883 0.442929 0.025 Uiso 1 1 calc R . . . .
 C3 C 0.9067(3) 0.51118(16) 0.41717(10) 0.0198(4) Uani 1 1 d . . . . .
 H3 H 1.047394 0.526257 0.440989 0.024 Uiso 1 1 calc R . . . .
 C4 C 0.8242(3) 0.57892(16) 0.37355(10) 0.0181(4) Uani 1 1 d . . . . .
 C5 C 0.9336(3) 0.68125(16) 0.36146(10) 0.0193(4) Uani 1 1 d . . . . .
 C6 C 0.8585(3) 0.75164(16) 0.32209(10) 0.0190(4) Uani 1 1 d . . . . .
 C7 C 0.9648(3) 0.86165(16) 0.31591(10) 0.0219(4) Uani 1 1 d . . . . .
 H7 H 1.103623 0.900737 0.337517 0.026 Uiso 1 1 calc R . . . .
 C8 C 0.8310(3) 0.89958(16) 0.27365(11) 0.0225(4) Uani 1 1 d . . . . .
 H8 H 0.858248 0.970671 0.260848 0.027 Uiso 1 1 calc R . . . .
 C9 C 0.6399(3) 0.81308(16) 0.25154(10) 0.0194(4) Uani 1 1 d . . . . .
 C10 C 0.4658(3) 0.81861(15) 0.20524(10) 0.0196(4) Uani 1 1 d . . . . .
 C11 C 0.2761(3) 0.73545(16) 0.18606(10) 0.0191(4) Uani 1 1 d . . . . .
 C12 C 0.1002(3) 0.74038(16) 0.13612(11) 0.0224(4) Uani 1 1 d . . . . .
 H12 H 0.091082 0.799888 0.112225 0.027 Uiso 1 1 calc R . . . .
 C13 C -0.0479(3) 0.64493(16) 0.12990(11) 0.0216(4) Uani 1 1 d . . . . .
 H13 H -0.181857 0.624784 0.101163 0.026 Uiso 1 1 calc R . . . .
 C14 C 0.0344(3) 0.57868(16) 0.17503(10) 0.0183(4) Uani 1 1 d . . . . .
 C15 C -0.0739(3) 0.47220(16) 0.18179(10) 0.0178(4) Uani 1 1 d . . . . .
 C16 C -0.0072(3) 0.41049(16) 0.23009(10) 0.0173(4) Uani 1 1 d . . . . .
 C17 C -0.1114(3) 0.29988(16) 0.23629(10) 0.0191(4) Uani 1 1 d . . . . .
 H17 H -0.242402 0.256971 0.210438 0.023 Uiso 1 1 calc R . . . .
 C18 C 0.0112(3) 0.26788(16) 0.28580(10) 0.0195(4) Uani 1 1 d . . . . .
 H18 H -0.019137 0.198780 0.301254 0.023 Uiso 1 1 calc R . . . .
 C19 C 0.1953(3) 0.35743(15) 0.31064(10) 0.0169(4) Uani 1 1 d . . . . .
 C20 C 0.3697(3) 0.35301(15) 0.35747(10) 0.0172(4) Uani 1 1 d . . . . .
 C101 C 0.4898(3) 0.91755(16) 0.16997(10) 0.0215(4) Uani 1 1 d . . . . .
 C102 C 0.6482(4) 0.93433(17) 0.12140(11) 0.0260(4) Uani 1 1 d . . . . .
 H102 H 0.742867 0.884455 0.112597 0.031 Uiso 1 1 calc R . . . .
 C103 C 0.6683(4) 1.02287(18) 0.08603(12) 0.0298(5) Uani 1 1 d . . . . .
 H103 H 0.776334 1.033445 0.053126 0.036 Uiso 1 1 calc R . . . .
 C104 C 0.5304(4) 1.09639(17) 0.09867(12) 0.0293(5) Uani 1 1 d . . . . .
 H104 H 0.543069 1.156780 0.074098 0.035 Uiso 1 1 calc R . . . .
 C105 C 0.3750(4) 1.08118(18) 0.14705(12) 0.0293(5) Uani 1 1 d . . . . .
 H105 H 0.281883 1.131824 0.156137 0.035 Uiso 1 1 calc R . . . .
 C106 C 0.3538(3) 0.99169(17) 0.18279(11) 0.0243(4) Uani 1 1 d . . . . .
 H106 H 0.246093 0.981622 0.215876 0.029 Uiso 1 1 calc R . . . .
 C151 C -0.2697(3) 0.41937(15) 0.13024(10) 0.0179(4) Uani 1 1 d . . . . .
 C152 C -0.2511(3) 0.39864(16) 0.05531(10) 0.0216(4) Uani 1 1 d . . . . .
 H152 H -0.113457 0.415933 0.037439 0.026 Uiso 1 1 calc R . . . .
 C153 C -0.4325(3) 0.35283(17) 0.00647(11) 0.0237(4) Uani 1 1 d . . . . .
 H153 H -0.418679 0.339627 -0.044455 0.028 Uiso 1 1 calc R . . . .
 C154 C -0.6333(3) 0.32660(17) 0.03256(11) 0.0243(4) Uani 1 1 d . . . . .
 H154 H -0.757335 0.295136 -0.000539 0.029 Uiso 1 1 calc R . . . .
 C155 C -0.6531(3) 0.34621(17) 0.10665(11) 0.0230(4) Uani 1 1 d . . . . .
 H155 H -0.790800 0.328091 0.124340 0.028 Uiso 1 1 calc R . . . .
 C156 C -0.4724(3) 0.39230(16) 0.15537(11) 0.0209(4) Uani 1 1 d . . . . .
 H156 H -0.487383 0.405439 0.206225 0.025 Uiso 1 1 calc R . . . .
 C201 C 0.3508(3) 0.25272(15) 0.39103(10) 0.0176(4) Uani 1 1 d . . . . .
 C202 C 0.2141(4) 0.23784(18) 0.44612(11) 0.0262(4) Uani 1 1 d . . . . .
 H202 H 0.130042 0.291180 0.461822 0.031 Uiso 1 1 calc R . . . .
 C203 C 0.1999(4) 0.14574(18) 0.47816(11) 0.0287(5) Uani 1 1 d . . . . .
 H203 H 0.106644 0.136647 0.515766 0.034 Uiso 1 1 calc R . . . .
 C204 C 0.3207(3) 0.06707(17) 0.45567(11) 0.0251(4) Uani 1 1 d . . . . .
 H204 H 0.311437 0.004480 0.478011 0.030 Uiso 1 1 calc R . . . .
 C205 C 0.4548(3) 0.08007(17) 0.40051(12) 0.0259(4) Uani 1 1 d . . . . .
 H205 H 0.537307 0.026058 0.384622 0.031 Uiso 1 1 calc R . . . .
 C206 C 0.4690(3) 0.17207(17) 0.36836(11) 0.0230(4) Uani 1 1 d . . . . .
 H206 H 0.560749 0.180116 0.330263 0.028 Uiso 1 1 calc R . . . .
 N21 N 0.6155(2) 0.52938(13) 0.34743(8) 0.0175(3) Uani 1 1 d . . . . .
 H21 H 0.530993 0.554723 0.319464 0.021 Uiso 0.5 1 calc R . P A 1
 N22 N 0.6608(3) 0.72524(13) 0.28272(8) 0.0176(3) Uani 1 1 d . . . . .
 H22 H 0.564327 0.662549 0.278386 0.021 Uiso 0.5 1 calc R . P B 2
 N23 N 0.2304(3) 0.63682(13) 0.20902(8) 0.0178(3) Uani 1 1 d . . . . .
 H23 H 0.311638 0.614700 0.239907 0.021 Uiso 0.5 1 calc R . P C 1
 N24 N 0.1776(2) 0.44308(13) 0.27658(8) 0.0168(3) Uani 1 1 d . . . . .
 H24 H 0.268805 0.507904 0.283308 0.020 Uiso 0.5 1 calc R . P D 2


_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 1.9133(19) . ?
 C1 C2 1.449(3) . ?
 C1 C20 1.402(3) . ?
 C1 N21 1.370(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.347(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.440(3) . ?
 C4 C5 1.392(3) . ?
 C4 N21 1.372(2) . ?
 C5 C6 1.393(3) . ?
 C6 C7 1.434(3) . ?
 C6 N22 1.377(2) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.353(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.439(3) . ?
 C9 C10 1.400(3) . ?
 C9 N22 1.367(2) . ?
 C10 C11 1.407(3) . ?
 C10 C101 1.497(3) . ?
 C11 C12 1.448(3) . ?
 C11 N23 1.365(3) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.345(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.445(3) . ?
 C14 C15 1.402(3) . ?
 C14 N23 1.370(2) . ?
 C15 C16 1.403(3) . ?
 C15 C151 1.498(3) . ?
 C16 C17 1.437(3) . ?
 C16 N24 1.375(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.357(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.437(3) . ?
 C19 C20 1.403(3) . ?
 C19 N24 1.370(2) . ?
 C20 C201 1.495(3) . ?
 C101 C102 1.399(3) . ?
 C101 C106 1.389(3) . ?
 C102 H102 0.9500 . ?
 C102 C103 1.384(3) . ?
 C103 H103 0.9500 . ?
 C103 C104 1.392(3) . ?
 C104 H104 0.9500 . ?
 C104 C105 1.380(3) . ?
 C105 H105 0.9500 . ?
 C105 C106 1.399(3) . ?
 C106 H106 0.9500 . ?
 C151 C152 1.396(3) . ?
 C151 C156 1.392(3) . ?
 C152 H152 0.9500 . ?
 C152 C153 1.393(3) . ?
 C153 H153 0.9500 . ?
 C153 C154 1.387(3) . ?
 C154 H154 0.9500 . ?
 C154 C155 1.382(3) . ?
 C155 H155 0.9500 . ?
 C155 C156 1.390(3) . ?
 C156 H156 0.9500 . ?
 C201 C202 1.395(3) . ?
 C201 C206 1.392(3) . ?
 C202 H202 0.9500 . ?
 C202 C203 1.388(3) . ?
 C203 H203 0.9500 . ?
 C203 C204 1.384(3) . ?
 C204 H204 0.9500 . ?
 C204 C205 1.383(3) . ?
 C205 H205 0.9500 . ?
 C205 C206 1.388(3) . ?
 C206 H206 0.9500 . ?
 N21 H21 0.8800 . ?
 N22 H22 0.8800 . ?
 N23 H23 0.8800 . ?
 N24 H24 0.8800 . ?

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 124.10(17) . . ?
 N21 C1 C2 109.19(16) . . ?
 N21 C1 C20 126.65(17) . . ?
 C1 C2 H2 126.4 . . ?
 C3 C2 C1 107.21(17) . . ?
 C3 C2 H2 126.4 . . ?
 C2 C3 H3 126.4 . . ?
 C2 C3 C4 107.20(17) . . ?
 C4 C3 H3 126.4 . . ?
 C5 C4 C3 126.06(17) . . ?
 N21 C4 C3 109.53(17) . . ?
 N21 C4 C5 124.36(17) . . ?
 C4 C5 Br1 116.09(14) . . ?
 C4 C5 C6 128.23(18) . . ?
 C6 C5 Br1 115.66(14) . . ?
 C5 C6 C7 127.70(18) . . ?
 N22 C6 C5 123.99(17) . . ?
 N22 C6 C7 108.29(16) . . ?
 C6 C7 H7 126.3 . . ?
 C8 C7 C6 107.44(17) . . ?
 C8 C7 H7 126.3 . . ?
 C7 C8 H8 126.1 . . ?
 C7 C8 C9 107.86(17) . . ?
 C9 C8 H8 126.1 . . ?
 C10 C9 C8 125.38(18) . . ?
 N22 C9 C8 108.07(17) . . ?
 N22 C9 C10 126.55(18) . . ?
 C9 C10 C11 125.05(18) . . ?
 C9 C10 C101 117.21(17) . . ?
 C11 C10 C101 117.63(17) . . ?
 C10 C11 C12 124.55(18) . . ?
 N23 C11 C10 126.21(17) . . ?
 N23 C11 C12 109.21(17) . . ?
 C11 C12 H12 126.4 . . ?
 C13 C12 C11 107.14(17) . . ?
 C13 C12 H12 126.4 . . ?
 C12 C13 H13 126.3 . . ?
 C12 C13 C14 107.31(17) . . ?
 C14 C13 H13 126.3 . . ?
 C15 C14 C13 124.09(17) . . ?
 N23 C14 C13 109.09(16) . . ?
 N23 C14 C15 126.82(17) . . ?
 C14 C15 C16 125.17(17) . . ?
 C14 C15 C151 116.42(16) . . ?
 C16 C15 C151 118.33(16) . . ?
 C15 C16 C17 126.16(17) . . ?
 N24 C16 C15 125.56(17) . . ?
 N24 C16 C17 108.16(16) . . ?
 C16 C17 H17 126.2 . . ?
 C18 C17 C16 107.56(16) . . ?
 C18 C17 H17 126.2 . . ?
 C17 C18 H18 126.2 . . ?
 C17 C18 C19 107.64(17) . . ?
 C19 C18 H18 126.2 . . ?
 C20 C19 C18 125.08(17) . . ?
 N24 C19 C18 108.27(16) . . ?
 N24 C19 C20 126.48(17) . . ?
 C1 C20 C19 125.33(17) . . ?
 C1 C20 C201 117.24(16) . . ?
 C19 C20 C201 117.39(16) . . ?
 C102 C101 C10 119.60(18) . . ?
 C106 C101 C10 121.35(18) . . ?
 C106 C101 C102 119.02(18) . . ?
 C101 C102 H102 119.7 . . ?
 C103 C102 C101 120.7(2) . . ?
 C103 C102 H102 119.7 . . ?
 C102 C103 H103 120.0 . . ?
 C102 C103 C104 120.0(2) . . ?
 C104 C103 H103 120.0 . . ?
 C103 C104 H104 120.1 . . ?
 C105 C104 C103 119.71(19) . . ?
 C105 C104 H104 120.1 . . ?
 C104 C105 H105 119.8 . . ?
 C104 C105 C106 120.5(2) . . ?
 C106 C105 H105 119.8 . . ?
 C101 C106 C105 120.1(2) . . ?
 C101 C106 H106 120.0 . . ?
 C105 C106 H106 120.0 . . ?
 C152 C151 C15 119.87(17) . . ?
 C156 C151 C15 121.31(17) . . ?
 C156 C151 C152 118.81(17) . . ?
 C151 C152 H152 119.7 . . ?
 C153 C152 C151 120.67(19) . . ?
 C153 C152 H152 119.7 . . ?
 C152 C153 H153 120.2 . . ?
 C154 C153 C152 119.68(18) . . ?
 C154 C153 H153 120.2 . . ?
 C153 C154 H154 120.0 . . ?
 C155 C154 C153 120.06(18) . . ?
 C155 C154 H154 120.0 . . ?
 C154 C155 H155 119.9 . . ?
 C154 C155 C156 120.29(19) . . ?
 C156 C155 H155 119.9 . . ?
 C151 C156 H156 119.8 . . ?
 C155 C156 C151 120.49(18) . . ?
 C155 C156 H156 119.8 . . ?
 C202 C201 C20 120.63(17) . . ?
 C206 C201 C20 121.05(17) . . ?
 C206 C201 C202 118.33(18) . . ?
 C201 C202 H202 119.7 . . ?
 C203 C202 C201 120.54(19) . . ?
 C203 C202 H202 119.7 . . ?
 C202 C203 H203 119.8 . . ?
 C204 C203 C202 120.4(2) . . ?
 C204 C203 H203 119.8 . . ?
 C203 C204 H204 120.2 . . ?
 C205 C204 C203 119.66(18) . . ?
 C205 C204 H204 120.2 . . ?
 C204 C205 H205 120.0 . . ?
 C204 C205 C206 119.98(19) . . ?
 C206 C205 H205 120.0 . . ?
 C201 C206 H206 119.5 . . ?
 C205 C206 C201 121.07(19) . . ?
 C205 C206 H206 119.5 . . ?
 C1 N21 C4 106.86(15) . . ?
 C1 N21 H21 126.6 . . ?
 C4 N21 H21 126.6 . . ?
 C6 N22 H22 125.8 . . ?
 C9 N22 C6 108.31(16) . . ?
 C9 N22 H22 125.8 . . ?
 C11 N23 C14 107.23(15) . . ?
 C11 N23 H23 126.4 . . ?
 C14 N23 H23 126.4 . . ?
 C16 N24 H24 125.8 . . ?
 C19 N24 C16 108.36(15) . . ?
 C19 N24 H24 125.8 . . ?

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
 N22 H22 N21 0.88 2.36 2.907(2) 120.4 . yes
 N24 H24 N23 0.88 2.37 2.913(2) 120.4 . 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 -5.1(3) . . . . ?
 Br1 C5 C6 N22 176.18(14) . . . . ?
 C1 C2 C3 C4 1.1(2) . . . . ?
 C1 C20 C201 C202 109.7(2) . . . . ?
 C1 C20 C201 C206 -70.2(2) . . . . ?
 C2 C1 C20 C19 -175.54(18) . . . . ?
 C2 C1 C20 C201 1.9(3) . . . . ?
 C2 C1 N21 C4 0.6(2) . . . . ?
 C2 C3 C4 C5 176.79(18) . . . . ?
 C2 C3 C4 N21 -0.8(2) . . . . ?
 C3 C4 C5 Br1 1.0(3) . . . . ?
 C3 C4 C5 C6 -177.42(19) . . . . ?
 C3 C4 N21 C1 0.1(2) . . . . ?
 C4 C5 C6 C7 173.31(19) . . . . ?
 C4 C5 C6 N22 -5.4(3) . . . . ?
 C5 C4 N21 C1 -177.55(18) . . . . ?
 C5 C6 C7 C8 -178.70(19) . . . . ?
 C5 C6 N22 C9 179.70(18) . . . . ?
 C6 C7 C8 C9 -1.0(2) . . . . ?
 C7 C6 N22 C9 0.8(2) . . . . ?
 C7 C8 C9 C10 -177.66(19) . . . . ?
 C7 C8 C9 N22 1.5(2) . . . . ?
 C8 C9 C10 C11 -177.45(19) . . . . ?
 C8 C9 C10 C101 6.5(3) . . . . ?
 C8 C9 N22 C6 -1.4(2) . . . . ?
 C9 C10 C11 C12 -177.74(19) . . . . ?
 C9 C10 C11 N23 0.0(3) . . . . ?
 C9 C10 C101 C102 63.5(2) . . . . ?
 C9 C10 C101 C106 -118.4(2) . . . . ?
 C10 C9 N22 C6 177.78(18) . . . . ?
 C10 C11 C12 C13 178.09(19) . . . . ?
 C10 C11 N23 C14 -177.31(18) . . . . ?
 C10 C101 C102 C103 177.59(19) . . . . ?
 C10 C101 C106 C105 -177.70(18) . . . . ?
 C11 C10 C101 C102 -112.9(2) . . . . ?
 C11 C10 C101 C106 65.2(3) . . . . ?
 C11 C12 C13 C14 -0.7(2) . . . . ?
 C12 C11 N23 C14 0.7(2) . . . . ?
 C12 C13 C14 C15 -178.98(18) . . . . ?
 C12 C13 C14 N23 1.2(2) . . . . ?
 C13 C14 C15 C16 -173.86(18) . . . . ?
 C13 C14 C15 C151 9.4(3) . . . . ?
 C13 C14 N23 C11 -1.2(2) . . . . ?
 C14 C15 C16 C17 -177.80(18) . . . . ?
 C14 C15 C16 N24 -2.1(3) . . . . ?
 C14 C15 C151 C152 60.6(2) . . . . ?
 C14 C15 C151 C156 -118.0(2) . . . . ?
 C15 C14 N23 C11 179.01(18) . . . . ?
 C15 C16 C17 C18 176.14(18) . . . . ?
 C15 C16 N24 C19 -175.36(17) . . . . ?
 C15 C151 C152 C153 -177.95(17) . . . . ?
 C15 C151 C156 C155 178.19(17) . . . . ?
 C16 C15 C151 C152 -116.4(2) . . . . ?
 C16 C15 C151 C156 65.0(2) . . . . ?
 C16 C17 C18 C19 -0.7(2) . . . . ?
 C17 C16 N24 C19 0.9(2) . . . . ?
 C17 C18 C19 C20 -174.28(18) . . . . ?
 C17 C18 C19 N24 1.3(2) . . . . ?
 C18 C19 C20 C1 169.80(18) . . . . ?
 C18 C19 C20 C201 -7.6(3) . . . . ?
 C18 C19 N24 C16 -1.4(2) . . . . ?
 C19 C20 C201 C202 -72.7(2) . . . . ?
 C19 C20 C201 C206 107.4(2) . . . . ?
 C20 C1 C2 C3 176.38(18) . . . . ?
 C20 C1 N21 C4 -176.81(18) . . . . ?
 C20 C19 N24 C16 174.12(17) . . . . ?
 C20 C201 C202 C203 -178.77(19) . . . . ?
 C20 C201 C206 C205 178.68(18) . . . . ?
 C101 C10 C11 C12 -1.7(3) . . . . ?
 C101 C10 C11 N23 176.02(18) . . . . ?
 C101 C102 C103 C104 0.1(3) . . . . ?
 C102 C101 C106 C105 0.4(3) . . . . ?
 C102 C103 C104 C105 0.6(3) . . . . ?
 C103 C104 C105 C106 -0.7(3) . . . . ?
 C104 C105 C106 C101 0.2(3) . . . . ?
 C106 C101 C102 C103 -0.6(3) . . . . ?
 C151 C15 C16 C17 -1.1(3) . . . . ?
 C151 C15 C16 N24 174.56(17) . . . . ?
 C151 C152 C153 C154 -0.6(3) . . . . ?
 C152 C151 C156 C155 -0.4(3) . . . . ?
 C152 C153 C154 C155 0.2(3) . . . . ?
 C153 C154 C155 C156 0.1(3) . . . . ?
 C154 C155 C156 C151 0.1(3) . . . . ?
 C156 C151 C152 C153 0.7(3) . . . . ?
 C201 C202 C203 C204 -0.3(3) . . . . ?
 C202 C201 C206 C205 -1.2(3) . . . . ?
 C202 C203 C204 C205 -0.5(3) . . . . ?
 C203 C204 C205 C206 0.4(3) . . . . ?
 C204 C205 C206 C201 0.4(3) . . . . ?
 C206 C201 C202 C203 1.1(3) . . . . ?
 N21 C1 C2 C3 -1.1(2) . . . . ?
 N21 C1 C20 C19 1.5(3) . . . . ?
 N21 C1 C20 C201 178.92(17) . . . . ?
 N21 C4 C5 Br1 178.22(14) . . . . ?
 N21 C4 C5 C6 -0.2(3) . . . . ?
 N22 C6 C7 C8 0.2(2) . . . . ?
 N22 C9 C10 C11 3.5(3) . . . . ?
 N22 C9 C10 C101 -172.48(18) . . . . ?
 N23 C11 C12 C13 0.0(2) . . . . ?
 N23 C14 C15 C16 5.9(3) . . . . ?
 N23 C14 C15 C151 -170.82(17) . . . . ?
 N24 C16 C17 C18 -0.1(2) . . . . ?
 N24 C19 C20 C1 -5.0(3) . . . . ?
 N24 C19 C20 C201 177.63(17) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT029_ms567
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.963 Why?  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT911_ms567
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.585 83 Report
RESPONSE: The structure was collected to 98% resulting in 
the missing reflections.
;
