data_ms563
_audit_creation_date               2020-06-25
_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-15,20-diphenylporphyrin
_chemical_formula_moiety           'C32 H21 Br N4'
_chemical_formula_sum              'C32 H21 Br N4'
_chemical_formula_weight           541.44
_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        '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                     35.1971(15)
_cell_length_b                     6.2785(3)
_cell_length_c                     27.1730(13)
_cell_angle_alpha                  90
_cell_angle_beta                   125.029(2)
_cell_angle_gamma                  90
_cell_volume                       4917.1(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      6247
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        66.53
_cell_measurement_theta_min        3.35
_shelx_estimated_absorpt_T_max     0.929
_shelx_estimated_absorpt_T_min     0.806
_exptl_absorpt_coefficient_mu      2.503
_exptl_absorpt_correction_T_max    0.7528
_exptl_absorpt_correction_T_min    0.5967
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0954 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.7926.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.463
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               2208
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.09
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0384
_diffrn_reflns_av_unetI/netI       0.0452
_diffrn_reflns_Laue_measured_fraction_full  0.954
_diffrn_reflns_Laue_measured_fraction_max  0.954
_diffrn_reflns_limit_h_max         40
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         6
_diffrn_reflns_limit_k_min         -7
_diffrn_reflns_limit_l_max         30
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              11234
_diffrn_reflns_point_group_measured_fraction_full  0.954
_diffrn_reflns_point_group_measured_fraction_max  0.954
_diffrn_reflns_theta_full          65.464
_diffrn_reflns_theta_max           65.464
_diffrn_reflns_theta_min           3.347
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   8.258
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.954
_diffrn_measured_fraction_theta_max  0.954
_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             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                  3711
_reflns_number_total               4045
_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           0.690
_refine_diff_density_min           -0.729
_refine_diff_density_rms           0.083
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.171
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       344
_refine_ls_number_reflns           4045
_refine_ls_number_restraints       30
_refine_ls_R_factor_all            0.0557
_refine_ls_R_factor_gt             0.0509
_refine_ls_restrained_S_all        1.166
_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)+35.5445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1147
_refine_ls_wR_factor_ref           0.1167
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C204) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Sof(H5)=Sof(Br2)=1-FVAR(1)
 Sof(H15)=Sof(Br1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N21(H21), N23(H23), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C12(H12),
 C13(H13), C15(H15), C17(H17), C18(H18), C102(H102), C103(H103), C104(H104),
 C105(H105), C106(H106), C202(H202), C203(H203), C204(H204), C205(H205),
 C206(H206)
;
_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
 N21 N 0.22814(11) 0.3388(6) 0.08862(14) 0.0207(7) Uani 1 1 d . . . . .
 H21 H 0.215461 0.246207 0.099445 0.025 Uiso 1 1 calc R . . . .
 N22 N 0.14062(11) 0.3182(5) 0.07957(14) 0.0183(7) Uani 1 1 d . . . . .
 N23 N 0.17059(11) -0.0689(5) 0.14838(14) 0.0203(7) Uani 1 1 d . . . . .
 H23 H 0.181999 0.019466 0.134836 0.024 Uiso 1 1 calc R . . . .
 N24 N 0.25856(11) -0.0459(6) 0.15851(14) 0.0204(7) Uani 1 1 d . . . . .
 C1 C 0.27157(13) 0.3227(6) 0.10012(17) 0.0195(8) Uani 1 1 d . . . . .
 C2 C 0.27803(13) 0.5048(7) 0.07375(18) 0.0235(9) Uani 1 1 d . . . . .
 H2 H 0.304778 0.534487 0.074394 0.028 Uiso 1 1 calc R . . . .
 C3 C 0.23959(13) 0.6262(7) 0.04792(17) 0.0230(9) Uani 1 1 d . . . . .
 H3 H 0.234438 0.756362 0.027126 0.028 Uiso 1 1 calc R . . . .
 C4 C 0.20794(13) 0.5244(7) 0.05733(17) 0.0208(8) Uani 1 1 d . . . . .
 C5 C 0.16392(13) 0.5937(6) 0.03858(17) 0.0197(8) Uani 1 1 d . . . . .
 H5 H 0.154156 0.723586 0.016666 0.024 Uiso 0.037(2) 1 calc R . P A 2
 C6 C 0.13197(13) 0.5016(6) 0.04708(17) 0.0194(8) Uani 1 1 d . . . . .
 C7 C 0.08659(14) 0.5822(7) 0.02588(18) 0.0227(9) Uani 1 1 d . . . . .
 H7 H 0.072145 0.705853 0.002048 0.027 Uiso 1 1 calc R . . . .
 C8 C 0.06861(13) 0.4487(7) 0.04634(18) 0.0223(9) Uani 1 1 d . . . . .
 H8 H 0.039024 0.460804 0.039491 0.027 Uiso 1 1 calc R . . . .
 C9 C 0.10244(13) 0.2842(7) 0.08051(17) 0.0207(8) Uani 1 1 d . . . . .
 C10 C 0.09713(13) 0.1168(7) 0.11018(17) 0.0215(9) Uani 1 1 d . . . . .
 C11 C 0.12866(13) -0.0482(6) 0.14059(17) 0.0195(8) Uani 1 1 d . . . . .
 C12 C 0.12358(13) -0.2243(7) 0.16989(18) 0.0221(9) Uani 1 1 d . . . . .
 H12 H 0.098005 -0.249823 0.172120 0.027 Uiso 1 1 calc R . . . .
 C13 C 0.16176(13) -0.3472(7) 0.19376(18) 0.0231(9) Uani 1 1 d . . . . .
 H13 H 0.167629 -0.475878 0.215434 0.028 Uiso 1 1 calc R . . . .
 C14 C 0.19173(13) -0.2505(6) 0.18082(18) 0.0211(8) Uani 1 1 d . . . . .
 C15 C 0.23511(14) -0.3233(7) 0.19917(18) 0.0223(9) Uani 1 1 d . . . . .
 H15 H 0.245026 -0.452483 0.221400 0.027 Uiso 0.963(2) 1 calc R . P A 1
 C16 C 0.26597(13) -0.2310(7) 0.18916(17) 0.0207(8) Uani 1 1 d . . . . .
 C17 C 0.31122(14) -0.3152(7) 0.21104(18) 0.0229(9) Uani 1 1 d . . . . .
 H17 H 0.324598 -0.442558 0.233424 0.027 Uiso 1 1 calc R . . . .
 C18 C 0.33098(13) -0.1773(7) 0.19349(17) 0.0224(9) Uani 1 1 d . . . . .
 H18 H 0.360966 -0.189221 0.201543 0.027 Uiso 1 1 calc R . . . .
 C19 C 0.29769(13) -0.0087(7) 0.16015(17) 0.0202(8) Uani 1 1 d . . . . .
 C20 C 0.30438(13) 0.1647(7) 0.13363(17) 0.0206(8) Uani 1 1 d . . . . .
 C101 C 0.05548(13) 0.1192(7) 0.11212(18) 0.0227(9) Uani 1 1 d . . . . .
 C102 C 0.01938(14) -0.0253(7) 0.07991(19) 0.0253(9) Uani 1 1 d . . . . .
 H102 H 0.019991 -0.124780 0.054030 0.030 Uiso 1 1 calc R . . . .
 C103 C -0.01759(14) -0.0258(8) 0.0851(2) 0.0322(11) Uani 1 1 d . . . . .
 H103 H -0.042164 -0.125088 0.062739 0.039 Uiso 1 1 calc R . . . .
 C104 C -0.01878(14) 0.1175(8) 0.1228(2) 0.0316(10) Uani 1 1 d . . . . .
 H104 H -0.043953 0.115804 0.126685 0.038 Uiso 1 1 calc R . . . .
 C105 C 0.01675(15) 0.2634(8) 0.1549(2) 0.0307(10) Uani 1 1 d . . . . .
 H105 H 0.015868 0.362832 0.180602 0.037 Uiso 1 1 calc R . . . .
 C106 C 0.05377(14) 0.2646(7) 0.14965(19) 0.0262(9) Uani 1 1 d . . . . .
 H106 H 0.078086 0.365264 0.171756 0.031 Uiso 1 1 calc R . . . .
 C201 C 0.35082(13) 0.1840(7) 0.14360(18) 0.0218(9) Uani 1 1 d . . . . .
 C202 C 0.35969(17) 0.0921(9) 0.1054(2) 0.0436(14) Uani 1 1 d . U . . .
 H202 H 0.335702 0.017977 0.070776 0.052 Uiso 1 1 calc R . . . .
 C203 C 0.40337(18) 0.1065(11) 0.1169(3) 0.0533(16) Uani 1 1 d . U . . .
 H203 H 0.408848 0.043747 0.089722 0.064 Uiso 1 1 calc R . . . .
 C204 C 0.43859(14) 0.2091(7) 0.1666(2) 0.0308(10) Uani 1 1 d . U . . .
 H204 H 0.468593 0.215692 0.174488 0.037 Uiso 1 1 calc R . . . .
 C205 C 0.43021(15) 0.3032(8) 0.2052(2) 0.0356(11) Uani 1 1 d . U . . .
 H205 H 0.454486 0.376136 0.239827 0.043 Uiso 1 1 calc R . . . .
 C206 C 0.38639(14) 0.2920(8) 0.1937(2) 0.0331(11) Uani 1 1 d . U . . .
 H206 H 0.380741 0.358615 0.220326 0.040 Uiso 1 1 calc R . . . .
 Br1 Br 0.14578(2) 0.86128(7) -0.00302(2) 0.02206(15) Uani 0.963(2) 1 d . . P A 1
 Br2 Br 0.2500(5) -0.564(2) 0.2238(6) 0.037(5) Uani 0.037(2) 1 d . . P A 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
 N21 H21 0.8800 . ?
 N21 C1 1.377(5) . ?
 N21 C4 1.375(5) . ?
 N22 C6 1.374(5) . ?
 N22 C9 1.375(5) . ?
 N23 H23 0.8800 . ?
 N23 C11 1.372(5) . ?
 N23 C14 1.370(5) . ?
 N24 C16 1.365(5) . ?
 N24 C19 1.372(5) . ?
 C1 C2 1.435(6) . ?
 C1 C20 1.393(6) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.347(6) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.429(5) . ?
 C4 C5 1.394(6) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.397(5) . ?
 C5 Br1 1.918(4) . ?
 C6 C7 1.443(6) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.347(6) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.441(6) . ?
 C9 C10 1.401(6) . ?
 C10 C11 1.391(6) . ?
 C10 C101 1.497(5) . ?
 C11 C12 1.432(6) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.350(6) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.425(6) . ?
 C14 C15 1.384(6) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.389(6) . ?
 C15 Br2 1.614(14) . ?
 C16 C17 1.443(6) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.357(6) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.448(6) . ?
 C19 C20 1.398(6) . ?
 C20 C201 1.501(5) . ?
 C101 C102 1.388(6) . ?
 C101 C106 1.396(6) . ?
 C102 H102 0.9500 . ?
 C102 C103 1.388(6) . ?
 C103 H103 0.9500 . ?
 C103 C104 1.382(7) . ?
 C104 H104 0.9500 . ?
 C104 C105 1.382(7) . ?
 C105 H105 0.9500 . ?
 C105 C106 1.390(6) . ?
 C106 H106 0.9500 . ?
 C201 C202 1.371(6) . ?
 C201 C206 1.387(6) . ?
 C202 H202 0.9500 . ?
 C202 C203 1.385(7) . ?
 C203 H203 0.9500 . ?
 C203 C204 1.361(7) . ?
 C204 H204 0.9500 . ?
 C204 C205 1.375(6) . ?
 C205 H205 0.9500 . ?
 C205 C206 1.389(6) . ?
 C206 H206 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
 C1 N21 H21 125.8 . . ?
 C4 N21 H21 125.8 . . ?
 C4 N21 C1 108.4(3) . . ?
 C6 N22 C9 106.5(3) . . ?
 C11 N23 H23 125.8 . . ?
 C14 N23 H23 125.8 . . ?
 C14 N23 C11 108.5(3) . . ?
 C16 N24 C19 106.8(3) . . ?
 N21 C1 C2 107.6(3) . . ?
 N21 C1 C20 126.6(4) . . ?
 C20 C1 C2 125.8(3) . . ?
 C1 C2 H2 125.9 . . ?
 C3 C2 C1 108.1(3) . . ?
 C3 C2 H2 125.9 . . ?
 C2 C3 H3 126.1 . . ?
 C2 C3 C4 107.9(4) . . ?
 C4 C3 H3 126.1 . . ?
 N21 C4 C3 108.1(3) . . ?
 N21 C4 C5 124.2(4) . . ?
 C5 C4 C3 127.7(4) . . ?
 C4 C5 H5 115.0 . . ?
 C4 C5 C6 129.9(4) . . ?
 C4 C5 Br1 114.4(3) . . ?
 C6 C5 H5 115.0 . . ?
 C6 C5 Br1 115.7(3) . . ?
 N22 C6 C5 123.4(3) . . ?
 N22 C6 C7 109.7(3) . . ?
 C5 C6 C7 126.9(4) . . ?
 C6 C7 H7 126.5 . . ?
 C8 C7 C6 106.9(4) . . ?
 C8 C7 H7 126.5 . . ?
 C7 C8 H8 126.2 . . ?
 C7 C8 C9 107.6(3) . . ?
 C9 C8 H8 126.2 . . ?
 N22 C9 C8 109.4(3) . . ?
 N22 C9 C10 125.6(4) . . ?
 C10 C9 C8 125.1(3) . . ?
 C9 C10 C101 118.0(4) . . ?
 C11 C10 C9 125.2(3) . . ?
 C11 C10 C101 116.7(4) . . ?
 N23 C11 C10 125.7(4) . . ?
 N23 C11 C12 107.9(3) . . ?
 C10 C11 C12 126.4(3) . . ?
 C11 C12 H12 126.2 . . ?
 C13 C12 C11 107.5(3) . . ?
 C13 C12 H12 126.2 . . ?
 C12 C13 H13 125.9 . . ?
 C12 C13 C14 108.2(4) . . ?
 C14 C13 H13 125.9 . . ?
 N23 C14 C13 107.9(3) . . ?
 N23 C14 C15 125.9(4) . . ?
 C15 C14 C13 126.2(4) . . ?
 C14 C15 H15 115.9 . . ?
 C14 C15 C16 128.1(4) . . ?
 C14 C15 Br2 119.1(6) . . ?
 C16 C15 H15 115.9 . . ?
 C16 C15 Br2 111.6(6) . . ?
 N24 C16 C15 125.3(4) . . ?
 N24 C16 C17 110.0(3) . . ?
 C15 C16 C17 124.7(4) . . ?
 C16 C17 H17 126.6 . . ?
 C18 C17 C16 106.8(4) . . ?
 C18 C17 H17 126.6 . . ?
 C17 C18 H18 126.5 . . ?
 C17 C18 C19 107.0(3) . . ?
 C19 C18 H18 126.5 . . ?
 N24 C19 C18 109.4(3) . . ?
 N24 C19 C20 125.4(4) . . ?
 C20 C19 C18 125.2(3) . . ?
 C1 C20 C19 124.7(3) . . ?
 C1 C20 C201 118.0(4) . . ?
 C19 C20 C201 117.3(3) . . ?
 C102 C101 C10 122.1(4) . . ?
 C102 C101 C106 118.7(4) . . ?
 C106 C101 C10 119.1(4) . . ?
 C101 C102 H102 119.7 . . ?
 C103 C102 C101 120.6(4) . . ?
 C103 C102 H102 119.7 . . ?
 C102 C103 H103 119.9 . . ?
 C104 C103 C102 120.2(4) . . ?
 C104 C103 H103 119.9 . . ?
 C103 C104 H104 120.1 . . ?
 C105 C104 C103 119.8(4) . . ?
 C105 C104 H104 120.1 . . ?
 C104 C105 H105 120.0 . . ?
 C104 C105 C106 120.0(4) . . ?
 C106 C105 H105 120.0 . . ?
 C101 C106 H106 119.7 . . ?
 C105 C106 C101 120.5(4) . . ?
 C105 C106 H106 119.7 . . ?
 C202 C201 C20 121.8(4) . . ?
 C202 C201 C206 118.7(4) . . ?
 C206 C201 C20 119.5(4) . . ?
 C201 C202 H202 119.8 . . ?
 C201 C202 C203 120.5(4) . . ?
 C203 C202 H202 119.8 . . ?
 C202 C203 H203 119.5 . . ?
 C204 C203 C202 121.1(4) . . ?
 C204 C203 H203 119.5 . . ?
 C203 C204 H204 120.4 . . ?
 C203 C204 C205 119.2(4) . . ?
 C205 C204 H204 120.4 . . ?
 C204 C205 H205 119.9 . . ?
 C204 C205 C206 120.2(4) . . ?
 C206 C205 H205 119.9 . . ?
 C201 C206 C205 120.4(4) . . ?
 C201 C206 H206 119.8 . . ?
 C205 C206 H206 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
 N21 H21 N22 0.88 2.41 2.949(4) 120.0 . yes
 N21 H21 N24 0.88 2.33 2.873(5) 119.7 . yes
 N23 H23 N22 0.88 2.32 2.873(5) 120.9 . yes
 N23 H23 N24 0.88 2.42 2.950(4) 119.2 . 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
 N21 C1 C2 C3 0.6(5) . . . . ?
 N21 C1 C20 C19 1.7(6) . . . . ?
 N21 C1 C20 C201 -176.6(4) . . . . ?
 N21 C4 C5 C6 1.2(7) . . . . ?
 N21 C4 C5 Br1 179.0(3) . . . . ?
 N22 C6 C7 C8 0.7(5) . . . . ?
 N22 C9 C10 C11 -3.8(7) . . . . ?
 N22 C9 C10 C101 173.2(4) . . . . ?
 N23 C11 C12 C13 -0.8(5) . . . . ?
 N23 C14 C15 C16 0.1(7) . . . . ?
 N23 C14 C15 Br2 -166.4(7) . . . . ?
 N24 C16 C17 C18 0.4(5) . . . . ?
 N24 C19 C20 C1 -1.8(6) . . . . ?
 N24 C19 C20 C201 176.4(4) . . . . ?
 C1 N21 C4 C3 1.1(4) . . . . ?
 C1 N21 C4 C5 -179.3(4) . . . . ?
 C1 C2 C3 C4 0.1(5) . . . . ?
 C1 C20 C201 C202 -91.6(5) . . . . ?
 C1 C20 C201 C206 90.4(5) . . . . ?
 C2 C1 C20 C19 178.4(4) . . . . ?
 C2 C1 C20 C201 0.1(6) . . . . ?
 C2 C3 C4 N21 -0.7(5) . . . . ?
 C2 C3 C4 C5 179.7(4) . . . . ?
 C3 C4 C5 C6 -179.3(4) . . . . ?
 C3 C4 C5 Br1 -1.5(6) . . . . ?
 C4 N21 C1 C2 -1.1(4) . . . . ?
 C4 N21 C1 C20 176.1(4) . . . . ?
 C4 C5 C6 N22 2.6(7) . . . . ?
 C4 C5 C6 C7 -179.5(4) . . . . ?
 C5 C6 C7 C8 -177.4(4) . . . . ?
 C6 N22 C9 C8 1.4(4) . . . . ?
 C6 N22 C9 C10 -178.3(4) . . . . ?
 C6 C7 C8 C9 0.1(5) . . . . ?
 C7 C8 C9 N22 -1.0(5) . . . . ?
 C7 C8 C9 C10 178.8(4) . . . . ?
 C8 C9 C10 C11 176.5(4) . . . . ?
 C8 C9 C10 C101 -6.5(6) . . . . ?
 C9 N22 C6 C5 176.9(4) . . . . ?
 C9 N22 C6 C7 -1.3(4) . . . . ?
 C9 C10 C11 N23 2.7(7) . . . . ?
 C9 C10 C11 C12 -178.2(4) . . . . ?
 C9 C10 C101 C102 109.9(5) . . . . ?
 C9 C10 C101 C106 -73.2(5) . . . . ?
 C10 C11 C12 C13 -180.0(4) . . . . ?
 C10 C101 C102 C103 176.6(4) . . . . ?
 C10 C101 C106 C105 -176.6(4) . . . . ?
 C11 N23 C14 C13 0.0(4) . . . . ?
 C11 N23 C14 C15 -178.2(4) . . . . ?
 C11 C10 C101 C102 -72.9(5) . . . . ?
 C11 C10 C101 C106 104.0(5) . . . . ?
 C11 C12 C13 C14 0.8(5) . . . . ?
 C12 C13 C14 N23 -0.5(5) . . . . ?
 C12 C13 C14 C15 177.7(4) . . . . ?
 C13 C14 C15 C16 -177.9(4) . . . . ?
 C13 C14 C15 Br2 15.7(8) . . . . ?
 C14 N23 C11 C10 179.6(4) . . . . ?
 C14 N23 C11 C12 0.4(4) . . . . ?
 C14 C15 C16 N24 0.2(7) . . . . ?
 C14 C15 C16 C17 178.6(4) . . . . ?
 C15 C16 C17 C18 -178.2(4) . . . . ?
 C16 N24 C19 C18 -0.3(4) . . . . ?
 C16 N24 C19 C20 179.5(4) . . . . ?
 C16 C17 C18 C19 -0.6(4) . . . . ?
 C17 C18 C19 N24 0.5(4) . . . . ?
 C17 C18 C19 C20 -179.3(4) . . . . ?
 C18 C19 C20 C1 178.0(4) . . . . ?
 C18 C19 C20 C201 -3.8(6) . . . . ?
 C19 N24 C16 C15 178.6(4) . . . . ?
 C19 N24 C16 C17 -0.1(4) . . . . ?
 C19 C20 C201 C202 90.0(5) . . . . ?
 C19 C20 C201 C206 -88.0(5) . . . . ?
 C20 C1 C2 C3 -176.6(4) . . . . ?
 C20 C201 C202 C203 -177.8(5) . . . . ?
 C20 C201 C206 C205 177.1(4) . . . . ?
 C101 C10 C11 N23 -174.3(4) . . . . ?
 C101 C10 C11 C12 4.8(6) . . . . ?
 C101 C102 C103 C104 -0.3(7) . . . . ?
 C102 C101 C106 C105 0.5(6) . . . . ?
 C102 C103 C104 C105 0.7(7) . . . . ?
 C103 C104 C105 C106 -0.5(7) . . . . ?
 C104 C105 C106 C101 -0.1(7) . . . . ?
 C106 C101 C102 C103 -0.3(6) . . . . ?
 C201 C202 C203 C204 0.9(10) . . . . ?
 C202 C201 C206 C205 -1.0(7) . . . . ?
 C202 C203 C204 C205 -1.2(9) . . . . ?
 C203 C204 C205 C206 0.5(8) . . . . ?
 C204 C205 C206 C201 0.7(8) . . . . ?
 C206 C201 C202 C203 0.3(8) . . . . ?
 Br1 C5 C6 N22 -175.3(3) . . . . ?
 Br1 C5 C6 C7 2.6(6) . . . . ?
 Br2 C15 C16 N24 167.4(6) . . . . ?
 Br2 C15 C16 C17 -14.1(8) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT029_ms563
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.968 Why?  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT088_ms563
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.81 Note  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT241_ms563
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C203 Check 
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT341_ms563
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00782 Ang.  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT906_ms563
;
PROBLEM: Large K Value in the Analysis of Variance ...... 4.445 Check  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT911_ms563
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.547  107 Report  
RESPONSE: The structure was collected to 97% resulting in the 
missing reflections
;
_vrf_THETM01_ms563
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: XXX
;
