data_ms556
_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 ,15-Dibromo-10-hexyl-20-(3,4,5-trimethoxyphenyl)porphyrin 
;
_chemical_formula_moiety           'C35 H34 Br2 N4 O3'
_chemical_formula_sum              'C35 H34 Br2 N4 O3'
_chemical_formula_weight           718.48
_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'
 'O' 'O' 0.0492 0.0322 '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                     7.9893(7)
_cell_length_b                     11.6397(10)
_cell_length_c                     17.1706(15)
_cell_angle_alpha                  90.536(3)
_cell_angle_beta                   97.989(3)
_cell_angle_gamma                  107.786(3)
_cell_volume                       1503.4(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9926
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        66.79
_cell_measurement_theta_min        3.99
_shelx_estimated_absorpt_T_max     0.704
_shelx_estimated_absorpt_T_min     0.254
_exptl_absorpt_coefficient_mu      3.774
_exptl_absorpt_correction_T_max    0.7040
_exptl_absorpt_correction_T_min    0.2541
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'SADABS-2012/1, Bruker 2012'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              blue
_exptl_crystal_colour_primary      blue
_exptl_crystal_density_diffrn      1.587
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         diamond
_exptl_crystal_F_000               732
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.46
_exptl_crystal_size_min            0.1
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0269
_diffrn_reflns_av_unetI/netI       0.0299
_diffrn_reflns_Laue_measured_fraction_full  0.972
_diffrn_reflns_Laue_measured_fraction_max  0.972
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              17701
_diffrn_reflns_point_group_measured_fraction_full  0.972
_diffrn_reflns_point_group_measured_fraction_max  0.972
_diffrn_reflns_theta_full          65.995
_diffrn_reflns_theta_max           65.995
_diffrn_reflns_theta_min           3.994
_diffrn_ambient_temperature        99.99
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.972
_diffrn_measured_fraction_theta_max  0.972
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    graphite
_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                  5054
_reflns_number_total               5093
_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         'Bruker SAINT, (Bruker 2012)'
_computing_data_collection         'Bruker APEX2, (Bruker 2012)'
_computing_data_reduction          'Bruker SAINT, (Bruker 2012)'
_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      'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max           0.370
_refine_diff_density_min           -0.322
_refine_diff_density_rms           0.064
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       401
_refine_ls_number_reflns           5093
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0255
_refine_ls_R_factor_gt             0.0253
_refine_ls_restrained_S_all        1.054
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0322P)²+1.2333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0655
_refine_ls_wR_factor_ref           0.0657
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H21(0.5) H22(0.5) H23(0.5) H24(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J)
3.b Aromatic/amide H refined with riding coordinates:
 N21(H21), N22(H22), N23(H23), N24(H24), C2(H2), C3(H3), C7(H7), C8(H8),
 C12(H12), C13(H13), C17(H17), C18(H18), C202(H202), C206(H206)
3.c Idealised Me refined as rotating group:
 C106(H10K,H10L,H10M), C207(H20A,H20B,H20C), C208(H20D,H20E,H20F), C209(H20G,
 H20H,H20I)
;
_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 0.86544(18) -0.03748(13) 0.61416(8) 0.0114(3) Uani 1 1 d . . . . .
 H21 H 0.832795 0.028122 0.609596 0.014 Uiso 0.5 1 calc R . P A 2
 N22 N 0.70617(19) 0.07356(13) 0.48402(8) 0.0117(3) Uani 1 1 d . . . . .
 H22 H 0.757235 0.097301 0.532733 0.014 Uiso 0.5 1 calc R . P B 1
 N23 N 0.75756(19) 0.28306(13) 0.58691(8) 0.0121(3) Uani 1 1 d . . . . .
 H23 H 0.769170 0.210853 0.593526 0.015 Uiso 0.5 1 calc R . P C 2
 N24 N 0.89346(19) 0.16431(13) 0.72039(9) 0.0125(3) Uani 1 1 d . . . . .
 H24 H 0.857907 0.145856 0.669717 0.015 Uiso 0.5 1 calc R . P D 1
 C1 C 0.9379(2) -0.07619(15) 0.68176(10) 0.0124(3) Uani 1 1 d . . . . .
 C2 C 0.9759(2) -0.18642(16) 0.66411(11) 0.0143(4) Uani 1 1 d . . . . .
 H2 H 1.026339 -0.231917 0.700641 0.017 Uiso 1 1 calc R . . . .
 C3 C 0.9262(2) -0.21265(16) 0.58585(11) 0.0143(4) Uani 1 1 d . . . . .
 H3 H 0.937212 -0.279158 0.556788 0.017 Uiso 1 1 calc R . . . .
 C4 C 0.8534(2) -0.12054(15) 0.55486(11) 0.0126(3) Uani 1 1 d . . . . .
 C5 C 0.7707(2) -0.11858(16) 0.47817(10) 0.0134(3) Uani 1 1 d . . . . .
 C6 C 0.6950(2) -0.03303(16) 0.44571(10) 0.0133(3) Uani 1 1 d . . . . .
 C7 C 0.5959(2) -0.03947(16) 0.36847(10) 0.0149(4) Uani 1 1 d . . . . .
 H7 H 0.566677 -0.104108 0.329762 0.018 Uiso 1 1 calc R . . . .
 C8 C 0.5519(2) 0.06383(16) 0.36112(10) 0.0152(4) Uani 1 1 d . . . . .
 H8 H 0.485246 0.084496 0.316268 0.018 Uiso 1 1 calc R . . . .
 C9 C 0.6240(2) 0.13671(15) 0.43324(10) 0.0124(3) Uani 1 1 d . . . . .
 C10 C 0.6220(2) 0.25547(16) 0.44671(10) 0.0126(3) Uani 1 1 d . . . . .
 C11 C 0.6918(2) 0.32396(16) 0.51807(10) 0.0131(3) Uani 1 1 d . . . . .
 C12 C 0.7001(2) 0.44851(16) 0.53196(11) 0.0157(4) Uani 1 1 d . . . . .
 H12 H 0.665012 0.499047 0.494179 0.019 Uiso 1 1 calc R . . . .
 C13 C 0.7668(2) 0.47965(16) 0.60855(11) 0.0154(4) Uani 1 1 d . . . . .
 H13 H 0.787075 0.556028 0.634691 0.018 Uiso 1 1 calc R . . . .
 C14 C 0.8016(2) 0.37561(16) 0.64323(11) 0.0128(3) Uani 1 1 d . . . . .
 C15 C 0.8657(2) 0.36734(16) 0.72224(11) 0.0136(3) Uani 1 1 d . . . . .
 C16 C 0.9033(2) 0.27022(16) 0.75944(10) 0.0129(3) Uani 1 1 d . . . . .
 C17 C 0.9624(2) 0.26290(16) 0.84183(10) 0.0147(4) Uani 1 1 d . . . . .
 H17 H 0.978924 0.323045 0.882442 0.018 Uiso 1 1 calc R . . . .
 C18 C 0.9899(2) 0.15448(16) 0.85063(10) 0.0144(4) Uani 1 1 d . . . . .
 H18 H 1.029445 0.124708 0.898767 0.017 Uiso 1 1 calc R . . . .
 C19 C 0.9490(2) 0.09224(16) 0.77442(10) 0.0127(3) Uani 1 1 d . . . . .
 C20 C 0.9711(2) -0.01912(15) 0.75741(10) 0.0123(3) Uani 1 1 d . . . . .
 Br1 Br 0.75446(2) -0.25030(2) 0.40822(2) 0.01810(8) Uani 1 1 d . . . . .
 Br2 Br 0.90726(2) 0.50895(2) 0.78902(2) 0.01798(8) Uani 1 1 d . . . . .
 C101 C 0.5480(2) 0.31351(16) 0.37693(10) 0.0146(4) Uani 1 1 d . . . . .
 H10A H 0.523519 0.386522 0.395868 0.018 Uiso 1 1 calc R . . . .
 H10B H 0.434148 0.256312 0.351035 0.018 Uiso 1 1 calc R . . . .
 C102 C 0.6779(2) 0.34893(17) 0.31646(11) 0.0170(4) Uani 1 1 d . . . . .
 H10C H 0.789170 0.409165 0.342050 0.020 Uiso 1 1 calc R . . . .
 H10D H 0.707701 0.276538 0.300346 0.020 Uiso 1 1 calc R . . . .
 C103 C 0.6050(3) 0.40150(17) 0.24287(10) 0.0171(4) Uani 1 1 d . . . . .
 H10E H 0.674483 0.395585 0.200371 0.020 Uiso 1 1 calc R . . . .
 H10F H 0.480440 0.351457 0.225269 0.020 Uiso 1 1 calc R . . . .
 C104 C 0.6099(2) 0.53233(16) 0.25401(10) 0.0155(4) Uani 1 1 d . . . . .
 H10G H 0.729740 0.580686 0.280023 0.019 Uiso 1 1 calc R . . . .
 H10H H 0.523440 0.536683 0.289129 0.019 Uiso 1 1 calc R . . . .
 C105 C 0.5664(3) 0.58691(17) 0.17638(11) 0.0189(4) Uani 1 1 d . . . . .
 H10I H 0.449623 0.535481 0.149079 0.023 Uiso 1 1 calc R . . . .
 H10J H 0.656732 0.586152 0.142511 0.023 Uiso 1 1 calc R . . . .
 C106 C 0.5604(3) 0.71594(18) 0.18594(12) 0.0229(4) Uani 1 1 d . . . . .
 H10K H 0.466713 0.716996 0.216966 0.034 Uiso 1 1 calc GR . . . .
 H10L H 0.535285 0.746111 0.133920 0.034 Uiso 1 1 calc GR . . . .
 H10M H 0.675317 0.767620 0.213067 0.034 Uiso 1 1 calc GR . . . .
 C201 C 1.0418(2) -0.08245(15) 0.82395(10) 0.0137(3) Uani 1 1 d . . . . .
 C202 C 1.2249(2) -0.06085(16) 0.84264(11) 0.0153(4) Uani 1 1 d . . . . .
 H202 H 1.304621 -0.003705 0.815079 0.018 Uiso 1 1 calc R . . . .
 C203 C 1.2902(2) -0.12378(16) 0.90210(11) 0.0152(4) Uani 1 1 d . . . . .
 C204 C 1.1736(2) -0.20704(16) 0.94300(10) 0.0143(4) Uani 1 1 d . . . . .
 C205 C 0.9906(2) -0.22576(15) 0.92524(10) 0.0142(3) Uani 1 1 d . . . . .
 C206 C 0.9245(2) -0.16395(16) 0.86529(10) 0.0145(4) Uani 1 1 d . . . . .
 H206 H 0.800153 -0.177479 0.852812 0.017 Uiso 1 1 calc R . . . .
 C207 C 1.2338(3) -0.38407(17) 0.98441(11) 0.0216(4) Uani 1 1 d . . . . .
 H20A H 1.111085 -0.431744 0.964031 0.032 Uiso 1 1 calc GR . . . .
 H20B H 1.276171 -0.420220 1.031415 0.032 Uiso 1 1 calc GR . . . .
 H20C H 1.309654 -0.383151 0.944053 0.032 Uiso 1 1 calc GR . . . .
 C208 C 1.5910(2) -0.00841(18) 0.89626(12) 0.0208(4) Uani 1 1 d . . . . .
 H20D H 1.584160 -0.019981 0.839160 0.031 Uiso 1 1 calc GR . . . .
 H20E H 1.711464 -0.001225 0.921984 0.031 Uiso 1 1 calc GR . . . .
 H20F H 1.562597 0.065415 0.908169 0.031 Uiso 1 1 calc GR . . . .
 C209 C 0.7084(2) -0.30606(18) 0.96799(11) 0.0200(4) Uani 1 1 d . . . . .
 H20G H 0.707822 -0.224412 0.982057 0.030 Uiso 1 1 calc GR . . . .
 H20H H 0.651566 -0.362194 1.005685 0.030 Uiso 1 1 calc GR . . . .
 H20I H 0.642945 -0.331328 0.914871 0.030 Uiso 1 1 calc GR . . . .
 O1 O 0.88727(17) -0.30644(12) 0.96997(7) 0.0179(3) Uani 1 1 d . . . . .
 O2 O 1.24039(17) -0.26365(11) 1.00436(7) 0.0177(3) Uani 1 1 d . . . . .
 O3 O 1.46665(17) -0.10971(12) 0.92464(8) 0.0200(3) Uani 1 1 d . . . . .


_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 1.367(2) . ?
 N21 C4 1.370(2) . ?
 N22 H22 0.8800 . ?
 N22 C6 1.371(2) . ?
 N22 C9 1.371(2) . ?
 N23 H23 0.8800 . ?
 N23 C11 1.375(2) . ?
 N23 C14 1.369(2) . ?
 N24 H24 0.8800 . ?
 N24 C16 1.373(2) . ?
 N24 C19 1.374(2) . ?
 C1 C2 1.444(3) . ?
 C1 C20 1.407(3) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.352(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.441(2) . ?
 C4 C5 1.392(3) . ?
 C5 C6 1.397(3) . ?
 C5 Br1 1.9003(18) . ?
 C6 C7 1.436(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.354(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.438(3) . ?
 C9 C10 1.405(3) . ?
 C10 C11 1.403(3) . ?
 C10 C101 1.518(2) . ?
 C11 C12 1.447(3) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.350(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.439(2) . ?
 C14 C15 1.397(3) . ?
 C15 C16 1.394(3) . ?
 C15 Br2 1.9149(17) . ?
 C16 C17 1.440(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.352(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.436(3) . ?
 C19 C20 1.394(3) . ?
 C20 C201 1.503(2) . ?
 C101 H10A 0.9900 . ?
 C101 H10B 0.9900 . ?
 C101 C102 1.540(2) . ?
 C102 H10C 0.9900 . ?
 C102 H10D 0.9900 . ?
 C102 C103 1.529(2) . ?
 C103 H10E 0.9900 . ?
 C103 H10F 0.9900 . ?
 C103 C104 1.521(3) . ?
 C104 H10G 0.9900 . ?
 C104 H10H 0.9900 . ?
 C104 C105 1.524(2) . ?
 C105 H10I 0.9900 . ?
 C105 H10J 0.9900 . ?
 C105 C106 1.525(3) . ?
 C106 H10K 0.9800 . ?
 C106 H10L 0.9800 . ?
 C106 H10M 0.9800 . ?
 C201 C202 1.396(3) . ?
 C201 C206 1.392(3) . ?
 C202 H202 0.9500 . ?
 C202 C203 1.397(3) . ?
 C203 C204 1.394(3) . ?
 C203 O3 1.367(2) . ?
 C204 C205 1.399(3) . ?
 C204 O2 1.379(2) . ?
 C205 C206 1.397(3) . ?
 C205 O1 1.367(2) . ?
 C206 H206 0.9500 . ?
 C207 H20A 0.9800 . ?
 C207 H20B 0.9800 . ?
 C207 H20C 0.9800 . ?
 C207 O2 1.423(2) . ?
 C208 H20D 0.9800 . ?
 C208 H20E 0.9800 . ?
 C208 H20F 0.9800 . ?
 C208 O3 1.430(2) . ?
 C209 H20G 0.9800 . ?
 C209 H20H 0.9800 . ?
 C209 H20I 0.9800 . ?
 C209 O1 1.426(2) . ?

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 126.6 . . ?
 C1 N21 C4 106.78(14) . . ?
 C4 N21 H21 126.6 . . ?
 C6 N22 H22 125.9 . . ?
 C9 N22 H22 125.9 . . ?
 C9 N22 C6 108.13(14) . . ?
 C11 N23 H23 126.4 . . ?
 C14 N23 H23 126.4 . . ?
 C14 N23 C11 107.23(14) . . ?
 C16 N24 H24 126.0 . . ?
 C16 N24 C19 107.93(14) . . ?
 C19 N24 H24 126.0 . . ?
 N21 C1 C2 109.49(15) . . ?
 N21 C1 C20 126.06(16) . . ?
 C20 C1 C2 124.45(16) . . ?
 C1 C2 H2 126.4 . . ?
 C3 C2 C1 107.11(15) . . ?
 C3 C2 H2 126.4 . . ?
 C2 C3 H3 126.5 . . ?
 C2 C3 C4 106.97(16) . . ?
 C4 C3 H3 126.5 . . ?
 N21 C4 C3 109.61(15) . . ?
 N21 C4 C5 123.93(16) . . ?
 C5 C4 C3 126.30(17) . . ?
 C4 C5 C6 128.53(17) . . ?
 C4 C5 Br1 116.27(13) . . ?
 C6 C5 Br1 115.20(13) . . ?
 N22 C6 C5 124.28(16) . . ?
 N22 C6 C7 108.64(15) . . ?
 C5 C6 C7 127.07(17) . . ?
 C6 C7 H7 126.4 . . ?
 C8 C7 C6 107.18(16) . . ?
 C8 C7 H7 126.4 . . ?
 C7 C8 H8 126.0 . . ?
 C7 C8 C9 107.90(15) . . ?
 C9 C8 H8 126.0 . . ?
 N22 C9 C8 108.09(15) . . ?
 N22 C9 C10 126.09(16) . . ?
 C10 C9 C8 125.65(16) . . ?
 C9 C10 C101 116.44(15) . . ?
 C11 C10 C9 124.37(16) . . ?
 C11 C10 C101 119.09(16) . . ?
 N23 C11 C10 125.87(16) . . ?
 N23 C11 C12 108.76(15) . . ?
 C10 C11 C12 125.33(16) . . ?
 C11 C12 H12 126.3 . . ?
 C13 C12 C11 107.34(15) . . ?
 C13 C12 H12 126.3 . . ?
 C12 C13 H13 126.4 . . ?
 C12 C13 C14 107.27(16) . . ?
 C14 C13 H13 126.4 . . ?
 N23 C14 C13 109.38(15) . . ?
 N23 C14 C15 124.48(16) . . ?
 C15 C14 C13 126.13(16) . . ?
 C14 C15 Br2 115.58(13) . . ?
 C16 C15 C14 129.08(16) . . ?
 C16 C15 Br2 115.35(13) . . ?
 N24 C16 C15 123.71(16) . . ?
 N24 C16 C17 108.57(15) . . ?
 C15 C16 C17 127.69(16) . . ?
 C16 C17 H17 126.4 . . ?
 C18 C17 C16 107.23(16) . . ?
 C18 C17 H17 126.4 . . ?
 C17 C18 H18 126.0 . . ?
 C17 C18 C19 107.98(15) . . ?
 C19 C18 H18 126.0 . . ?
 N24 C19 C18 108.26(15) . . ?
 N24 C19 C20 125.76(16) . . ?
 C20 C19 C18 125.89(16) . . ?
 C1 C20 C201 116.60(15) . . ?
 C19 C20 C1 125.11(16) . . ?
 C19 C20 C201 118.25(15) . . ?
 C10 C101 H10A 109.3 . . ?
 C10 C101 H10B 109.3 . . ?
 C10 C101 C102 111.80(14) . . ?
 H10A C101 H10B 107.9 . . ?
 C102 C101 H10A 109.3 . . ?
 C102 C101 H10B 109.3 . . ?
 C101 C102 H10C 108.8 . . ?
 C101 C102 H10D 108.8 . . ?
 H10C C102 H10D 107.7 . . ?
 C103 C102 C101 113.77(15) . . ?
 C103 C102 H10C 108.8 . . ?
 C103 C102 H10D 108.8 . . ?
 C102 C103 H10E 108.6 . . ?
 C102 C103 H10F 108.6 . . ?
 H10E C103 H10F 107.6 . . ?
 C104 C103 C102 114.65(15) . . ?
 C104 C103 H10E 108.6 . . ?
 C104 C103 H10F 108.6 . . ?
 C103 C104 H10G 109.1 . . ?
 C103 C104 H10H 109.1 . . ?
 C103 C104 C105 112.51(15) . . ?
 H10G C104 H10H 107.8 . . ?
 C105 C104 H10G 109.1 . . ?
 C105 C104 H10H 109.1 . . ?
 C104 C105 H10I 108.8 . . ?
 C104 C105 H10J 108.8 . . ?
 C104 C105 C106 113.79(16) . . ?
 H10I C105 H10J 107.7 . . ?
 C106 C105 H10I 108.8 . . ?
 C106 C105 H10J 108.8 . . ?
 C105 C106 H10K 109.5 . . ?
 C105 C106 H10L 109.5 . . ?
 C105 C106 H10M 109.5 . . ?
 H10K C106 H10L 109.5 . . ?
 H10K C106 H10M 109.5 . . ?
 H10L C106 H10M 109.5 . . ?
 C202 C201 C20 119.59(15) . . ?
 C206 C201 C20 119.86(16) . . ?
 C206 C201 C202 120.53(16) . . ?
 C201 C202 H202 120.2 . . ?
 C201 C202 C203 119.59(16) . . ?
 C203 C202 H202 120.2 . . ?
 C204 C203 C202 120.29(16) . . ?
 O3 C203 C202 124.18(16) . . ?
 O3 C203 C204 115.54(15) . . ?
 C203 C204 C205 119.70(16) . . ?
 O2 C204 C203 119.60(16) . . ?
 O2 C204 C205 120.53(16) . . ?
 C206 C205 C204 120.23(16) . . ?
 O1 C205 C204 115.48(15) . . ?
 O1 C205 C206 124.30(16) . . ?
 C201 C206 C205 119.64(16) . . ?
 C201 C206 H206 120.2 . . ?
 C205 C206 H206 120.2 . . ?
 H20A C207 H20B 109.5 . . ?
 H20A C207 H20C 109.5 . . ?
 H20B C207 H20C 109.5 . . ?
 O2 C207 H20A 109.5 . . ?
 O2 C207 H20B 109.5 . . ?
 O2 C207 H20C 109.5 . . ?
 H20D C208 H20E 109.5 . . ?
 H20D C208 H20F 109.5 . . ?
 H20E C208 H20F 109.5 . . ?
 O3 C208 H20D 109.5 . . ?
 O3 C208 H20E 109.5 . . ?
 O3 C208 H20F 109.5 . . ?
 H20G C209 H20H 109.5 . . ?
 H20G C209 H20I 109.5 . . ?
 H20H C209 H20I 109.5 . . ?
 O1 C209 H20G 109.5 . . ?
 O1 C209 H20H 109.5 . . ?
 O1 C209 H20I 109.5 . . ?
 C205 O1 C209 117.13(14) . . ?
 C204 O2 C207 113.98(14) . . ?
 C203 O3 C208 116.95(14) . . ?

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 N23 0.88 2.34 2.888(2) 120.1 . yes
 N24 H24 N21 0.88 2.35 2.895(2) 120.2 . yes
 N24 H24 N23 0.88 2.39 2.937(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
 N21 C1 C2 C3 0.19(19) . . . . ?
 N21 C1 C20 C19 -5.8(3) . . . . ?
 N21 C1 C20 C201 176.45(15) . . . . ?
 N21 C4 C5 C6 3.6(3) . . . . ?
 N21 C4 C5 Br1 -175.30(13) . . . . ?
 N22 C6 C7 C8 1.02(19) . . . . ?
 N22 C9 C10 C11 -6.0(3) . . . . ?
 N22 C9 C10 C101 170.46(15) . . . . ?
 N23 C11 C12 C13 -1.2(2) . . . . ?
 N23 C14 C15 C16 2.3(3) . . . . ?
 N23 C14 C15 Br2 -177.48(13) . . . . ?
 N24 C16 C17 C18 1.07(19) . . . . ?
 N24 C19 C20 C1 -0.7(3) . . . . ?
 N24 C19 C20 C201 177.00(16) . . . . ?
 C1 N21 C4 C3 -1.92(18) . . . . ?
 C1 N21 C4 C5 173.77(16) . . . . ?
 C1 C2 C3 C4 -1.33(19) . . . . ?
 C1 C20 C201 C202 87.7(2) . . . . ?
 C1 C20 C201 C206 -90.9(2) . . . . ?
 C2 C1 C20 C19 174.41(16) . . . . ?
 C2 C1 C20 C201 -3.4(2) . . . . ?
 C2 C3 C4 N21 2.06(19) . . . . ?
 C2 C3 C4 C5 -173.49(17) . . . . ?
 C3 C4 C5 C6 178.60(17) . . . . ?
 C3 C4 C5 Br1 -0.3(2) . . . . ?
 C4 N21 C1 C2 1.09(18) . . . . ?
 C4 N21 C1 C20 -178.74(16) . . . . ?
 C4 C5 C6 N22 7.0(3) . . . . ?
 C4 C5 C6 C7 -173.62(17) . . . . ?
 C5 C6 C7 C8 -178.44(17) . . . . ?
 C6 N22 C9 C8 2.46(18) . . . . ?
 C6 N22 C9 C10 -173.04(16) . . . . ?
 C6 C7 C8 C9 0.49(19) . . . . ?
 C7 C8 C9 N22 -1.83(19) . . . . ?
 C7 C8 C9 C10 173.69(16) . . . . ?
 C8 C9 C10 C11 179.28(16) . . . . ?
 C8 C9 C10 C101 -4.3(2) . . . . ?
 C9 N22 C6 C5 177.30(16) . . . . ?
 C9 N22 C6 C7 -2.18(18) . . . . ?
 C9 C10 C11 N23 -6.0(3) . . . . ?
 C9 C10 C11 C12 176.39(16) . . . . ?
 C9 C10 C101 C102 -73.7(2) . . . . ?
 C10 C11 C12 C13 176.76(17) . . . . ?
 C10 C101 C102 C103 176.83(15) . . . . ?
 C11 N23 C14 C13 -1.47(19) . . . . ?
 C11 N23 C14 C15 176.95(16) . . . . ?
 C11 C10 C101 C102 102.90(19) . . . . ?
 C11 C12 C13 C14 0.2(2) . . . . ?
 C12 C13 C14 N23 0.8(2) . . . . ?
 C12 C13 C14 C15 -177.63(17) . . . . ?
 C13 C14 C15 C16 -179.55(18) . . . . ?
 C13 C14 C15 Br2 0.7(2) . . . . ?
 C14 N23 C11 C10 -176.30(16) . . . . ?
 C14 N23 C11 C12 1.61(19) . . . . ?
 C14 C15 C16 N24 4.8(3) . . . . ?
 C14 C15 C16 C17 -177.19(17) . . . . ?
 C15 C16 C17 C18 -177.14(17) . . . . ?
 C16 N24 C19 C18 1.77(18) . . . . ?
 C16 N24 C19 C20 -174.97(16) . . . . ?
 C16 C17 C18 C19 0.03(19) . . . . ?
 C17 C18 C19 N24 -1.11(19) . . . . ?
 C17 C18 C19 C20 175.63(17) . . . . ?
 C18 C19 C20 C1 -176.91(16) . . . . ?
 C18 C19 C20 C201 0.8(3) . . . . ?
 C19 N24 C16 C15 176.54(16) . . . . ?
 C19 N24 C16 C17 -1.76(18) . . . . ?
 C19 C20 C201 C202 -90.2(2) . . . . ?
 C19 C20 C201 C206 91.2(2) . . . . ?
 C20 C1 C2 C3 -179.98(16) . . . . ?
 C20 C201 C202 C203 -177.11(16) . . . . ?
 C20 C201 C206 C205 177.74(16) . . . . ?
 Br1 C5 C6 N22 -174.05(13) . . . . ?
 Br1 C5 C6 C7 5.3(2) . . . . ?
 Br2 C15 C16 N24 -175.37(13) . . . . ?
 Br2 C15 C16 C17 2.6(2) . . . . ?
 C101 C10 C11 N23 177.61(15) . . . . ?
 C101 C10 C11 C12 0.0(3) . . . . ?
 C101 C102 C103 C104 77.6(2) . . . . ?
 C102 C103 C104 C105 170.12(16) . . . . ?
 C103 C104 C105 C106 176.89(16) . . . . ?
 C201 C202 C203 C204 -0.5(3) . . . . ?
 C201 C202 C203 O3 179.71(17) . . . . ?
 C202 C201 C206 C205 -0.9(3) . . . . ?
 C202 C203 C204 C205 -1.2(3) . . . . ?
 C202 C203 C204 O2 -176.52(16) . . . . ?
 C202 C203 O3 C208 12.6(3) . . . . ?
 C203 C204 C205 C206 1.8(3) . . . . ?
 C203 C204 C205 O1 -178.16(16) . . . . ?
 C203 C204 O2 C207 -101.73(19) . . . . ?
 C204 C203 O3 C208 -167.24(16) . . . . ?
 C204 C205 C206 C201 -0.8(3) . . . . ?
 C204 C205 O1 C209 164.71(16) . . . . ?
 C205 C204 O2 C207 83.0(2) . . . . ?
 C206 C201 C202 C203 1.5(3) . . . . ?
 C206 C205 O1 C209 -15.3(2) . . . . ?
 O1 C205 C206 C201 179.17(16) . . . . ?
 O2 C204 C205 C206 177.12(16) . . . . ?
 O2 C204 C205 O1 -2.9(2) . . . . ?
 O3 C203 C204 C205 178.66(16) . . . . ?
 O3 C203 C204 O2 3.3(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT029_ms556
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.972 Why?  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT911_ms556
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.597         92 Report
RESPONSE: The structure was collected to 98% completeness resulting in 
the missing reflections.
;
