##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_1_CHCl3
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_journal_date_recd_electronic     2019-12-16
_journal_date_accepted     2020-01-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2020
_journal_volume     76
_journal_issue      2
_journal_page_first     214
_journal_page_last     220
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989020000432
_journal_coeditor_code     TX2016
_publ_contact_author_name     'Mathias O. Senge'
_publ_contact_author_address
;
School of Chemistry
Trinity College Dublin, The University of Dublin
Trinity Biomedical Science Institute, 152-160 Pearse Street
Dublin
Dublin
ROI
Ireland
;
_publ_contact_author_email     'sengem@tcd.ie'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Crystal structures of
2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin
as the chloroform monosolvate and tetrahydrofuran monosolvate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kingsbury, Christopher J.' .
;
School of Chemistry
Trinity Biomedical Science Institute, 152--160 Pearse Street
Trinity College Dublin, The University of Dublin
Dublin 2
Ireland
;
    'Flanagan, Keith J.' .
;
School of Chemistry
Trinity Biomedical Science Institute, 152--160 Pearse Street
Trinity College Dublin, The University of Dublin
Dublin 2
Ireland
;
    'Kielmann, Marc' .
;
School of Chemistry
Trinity Biomedical Science Institute, 152--160 Pearse Street
Trinity College Dublin, The University of Dublin
Dublin 2
Ireland
;
    'Twamley, Brendan' .
;
School of Chemistry
Trinity Biomedical Science Institute, 152--160 Pearse Street
Trinity College Dublin, The University of Dublin
Dublin 2
Ireland
;
    'Senge, Mathias O.' .
;
School of Chemistry
Trinity Biomedical Science Institute, 152--160 Pearse Street
Trinity College Dublin, The University of Dublin
Dublin 2
Ireland
;
_publ_section_synopsis
;
The crystal structures of the title compounds, two solvates (CHCl₃ and THF) of
a symmetric and highly substituted porphyrin, OBrTPFPP, are described. These
structures each feature a non-planar porphyrin ring, exhibiting a similar
conformation of the strained ring independent of solvent identity. These
distorted porphyrins are able to form hydrogen bonds and sub-van der Waals
halogen interactions with enclathrated solvent; supramolecular interactions of
proximal macrocycles are additionally affected by solvent choice.
;
_chemical_name_systematic
;\
2,3,7,8,12,13,17,18-Octabromo-5,10,15,20-\
tetrakis(pentafluorophenyl)porphyrin chloroform monosolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C44 H2 Br8 F20 N4, C H Cl3'
_chemical_formula_sum     'C45 H3 Br8 Cl3 F20 N4'
_chemical_formula_iupac     'C44 H2 Br8 F20 N4, C H Cl3'
_chemical_formula_weight     1725.14
_chemical_melting_point     ?
_chemical_absolute_configuration     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21 1'
_space_group_name_Hall     'P 2yb'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     15.5162(7)
_cell_length_b     6.8288(3)
_cell_length_c     24.5631(12)
_cell_angle_alpha     90
_cell_angle_beta     104.6830(10)
_cell_angle_gamma     90
_cell_volume     2517.6(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     9974
_cell_measurement_theta_min     2.59
_cell_measurement_theta_max     32.54
_cell_measurement_temperature     100(2)
loop_
    _twin_individual_id
    _twin_individual_mass_fraction_refined
    1 0.990(4)
    2 0.010(4)
_exptl_crystal_description     Block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.309
_exptl_crystal_size_mid     0.304
_exptl_crystal_size_min     0.114
_exptl_crystal_density_diffrn     2.276
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1624
_exptl_absorpt_coefficient_mu     6.646
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_absorpt_correction_T_min     0.4582
_exptl_absorpt_correction_T_max     0.7464
_diffrn_ambient_temperature     100(2)
_diffrn_source     'microfocus sealed X-ray tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'mirror optics'
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_device     'three-circle diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector     'Bruker APEXII area detector'
_diffrn_detector_area_resol_mean     7.9
_diffrn_reflns_number     107677
_diffrn_reflns_av_R_equivalents     0.0282
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_theta_min     1.357
_diffrn_reflns_theta_max     32.576
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -37
_diffrn_reflns_limit_l_max     36
_diffrn_standards_number     0
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     18291
_reflns_number_gt     17164
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0241
_refine_ls_R_factor_gt     0.0204
_refine_ls_wR_factor_gt     0.0422
_refine_ls_wR_factor_ref     0.0433
_refine_ls_goodness_of_fit_ref     1.027
_refine_ls_restrained_S_all     1.037
_refine_ls_number_reflns     18291
_refine_ls_number_parameters     763
_refine_ls_number_restraints     244
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0025P)²+1.0050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.522
_refine_diff_density_min     -0.464
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.010(4)
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         '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'
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Shelxle (Hübschle et al.,  2011)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.79032(16) 0.5406(4) 0.87273(10) 0.0134(4) Uani d 1 . .
    Br Br1 0.87104(2) 0.43518(5) 0.99180(2) 0.02349(6) Uani d 1 . .
    C C2 0.86821(16) 0.5046(4) 0.91809(10) 0.0152(4) Uani d 1 . .
    Br Br2 1.05536(2) 0.43897(5) 0.93835(2) 0.02288(6) Uani d 1 . .
    C C3 0.94138(16) 0.5053(4) 0.89661(10) 0.0153(4) Uani d 1 . .
    Br Br3 1.06413(2) 0.81653(4) 0.70329(2) 0.02160(6) Uani d 1 . .
    C C4 0.91257(15) 0.5427(4) 0.83707(10) 0.0132(4) Uani d 1 . .
    Br Br4 0.92250(2) 0.68017(4) 0.57534(2) 0.01783(5) Uani d 1 . .
    C C5 0.96138(16) 0.5753(4) 0.79756(10) 0.0145(4) Uani d 1 . .
    Br Br5 0.67971(2) -0.08433(4) 0.56768(2) 0.02307(5) Uani d 1 . .
    C C6 0.92364(15) 0.5776(4) 0.73877(10) 0.0134(4) Uani d 1 . .
    F F6 0.94084(10) 0.1746(3) 0.61796(6) 0.0201(3) Uani d 1 . .
    Br Br6 0.49352(2) -0.08753(4) 0.62177(2) 0.02119(5) Uani d 1 . .
    C C7 0.96548(16) 0.6523(4) 0.69563(10) 0.0154(4) Uani d 1 . .
    F F7 0.98329(10) 0.0661(3) 0.52270(7) 0.0227(3) Uani d 1 . .
    Br Br7 0.37497(2) 0.69017(4) 0.73639(2) 0.01604(5) Uani d 1 . .
    C C8 0.91110(16) 0.5994(4) 0.64558(10) 0.0139(4) Uani d 1 . .
    F F8 0.86376(11) 0.1210(3) 0.42128(7) 0.0246(4) Uani d 1 . .
    Br Br8 0.51364(2) 0.86107(4) 0.86350(2) 0.01969(5) Uani d 1 . .
    C C9 0.83861(15) 0.4866(3) 0.65798(10) 0.0133(4) Uani d 1 . .
    F F9 0.70704(11) 0.3005(3) 0.41561(6) 0.0247(3) Uani d 1 . .
    C C10 0.77912(15) 0.3636(4) 0.62036(10) 0.0139(4) Uani d 1 . .
    F F10 0.66599(10) 0.4240(3) 0.51083(6) 0.0229(3) Uani d 1 . .
    C C11 0.70159(15) 0.2861(4) 0.63184(10) 0.0137(4) Uani d 1 . .
    F F11 0.41703(10) 0.4175(3) 0.58292(6) 0.0224(3) Uani d 1 . .
    C C12 0.64841(16) 0.1194(4) 0.60940(10) 0.0150(4) Uani d 1 . .
    F F12 0.24742(11) 0.2960(3) 0.54385(7) 0.0268(4) Uani d 1 . .
    C C13 0.57470(16) 0.1181(4) 0.63059(10) 0.0149(4) Uani d 1 . .
    F F13 0.16081(11) 0.1268(3) 0.61447(9) 0.0321(4) Uani d 1 . .
    C C14 0.57932(15) 0.2834(4) 0.66693(10) 0.0130(4) Uani d 1 . .
    F F14 0.24506(11) 0.0721(3) 0.72457(8) 0.0270(4) Uani d 1 . .
    C C15 0.51835(15) 0.3577(3) 0.69576(10) 0.0127(4) Uani d 1 . .
    F F15 0.41634(10) 0.1838(2) 0.76383(6) 0.0196(3) Uani d 1 . .
    C C16 0.54601(15) 0.4764(3) 0.74374(10) 0.0126(4) Uani d 1 . .
    F F16 0.59460(13) 0.3120(3) 0.91627(7) 0.0328(4) Uani d 1 . .
    C C17 0.49068(15) 0.6028(3) 0.76885(10) 0.0138(4) Uani d 1 . .
    F F17 0.54619(14) 0.3700(4) 1.01268(8) 0.0471(6) Uani d 1 . .
    C C18 0.54346(15) 0.6649(4) 0.81857(10) 0.0141(4) Uani d 1 . .
    F F18 0.60364(13) 0.6916(4) 1.07618(7) 0.0433(5) Uani d 1 . .
    C C19 0.63021(15) 0.5740(4) 0.82428(10) 0.0133(4) Uani d 1 . .
    F F19 0.71156(14) 0.9551(4) 1.04248(8) 0.0435(5) Uani d 1 . .
    C C20 0.70187(16) 0.5724(4) 0.87352(10) 0.0140(4) Uani d 1 . .
    F F20 0.76215(12) 0.8962(3) 0.94747(8) 0.0315(4) Uani d 1 . .
    N N21 0.82117(13) 0.5520(3) 0.82522(8) 0.0122(3) Uani d 1 . .
    H H21 0.786401 0.563972 0.790997 0.015 Uiso calc 1 . .
    N N22 0.84463(13) 0.4908(3) 0.71443(8) 0.0129(4) Uani d 1 . .
    N N23 0.65875(13) 0.3736(3) 0.66794(8) 0.0136(4) Uani d 1 . .
    H H23 0.679701 0.475296 0.689186 0.016 Uiso calc 1 . .
    Cl Cl1S 0.8289(3) 1.0578(6) 0.84825(15) 0.0405(6) Uani d 0.882(7) A 1
    F F5 1.0834(12) 0.304(4) 0.7761(9) 0.0289(15) Uani d 0.462(7) B 1
    F F4 1.2643(6) 0.3383(11) 0.8118(4) 0.0363(11) Uani d 0.462(7) B 1
    F F3 1.3335(5) 0.6633(11) 0.8705(3) 0.0379(10) Uani d 0.462(7) B 1
    F F2 1.2238(5) 0.9445(11) 0.8947(3) 0.0382(11) Uani d 0.462(7) B 1
    F F1 1.0460(9) 0.900(3) 0.8631(7) 0.0303(14) Uani d 0.462(7) B 1
    C C1S 0.7822(3) 1.0817(7) 0.7756(2) 0.0287(9) Uani d 0.882(7) A 1
    H H 0.762829 1.220837 0.767873 0.034 Uiso calc 0.882(7) A 1
    Cl Cl2S 0.68818(11) 0.9313(2) 0.75235(8) 0.0489(5) Uani d 0.882(7) A 1
    Cl Cl3S 0.86152(16) 1.0294(2) 0.73764(8) 0.0461(4) Uani d 0.882(7) A 1
    N N24 0.63172(13) 0.4721(3) 0.77706(8) 0.0132(4) Uani d 1 . .
    C C51 1.0608(6) 0.603(3) 0.8183(10) 0.0210(7) Uani d 0.462(7) B 1
    C C52 1.0984(7) 0.767(2) 0.8488(8) 0.0255(12) Uani d 0.462(7) B 1
    C C53 1.1905(7) 0.7875(14) 0.8658(6) 0.0287(14) Uani d 0.462(7) B 1
    C C54 1.2450(6) 0.6439(12) 0.8522(5) 0.0292(14) Uani d 0.462(7) B 1
    C C55 1.2074(9) 0.4800(15) 0.8217(6) 0.0280(13) Uani d 0.462(7) B 1
    C C56 1.1154(9) 0.460(2) 0.8047(8) 0.0241(9) Uani d 0.462(7) B 1
    C C2S 0.770(2) 1.107(6) 0.7747(14) 0.0287(9) Uani d 0.118(7) A 2
    H HA 0.763429 1.250725 0.766630 0.034 Uiso calc 0.118(7) A 2
    C C51B 1.0594(5) 0.616(2) 0.8184(8) 0.0210(7) Uani d 0.538(7) B 2
    C C52B 1.0853(6) 0.793(2) 0.8456(7) 0.0255(12) Uani d 0.538(7) B 2
    C C53B 1.1752(6) 0.8393(12) 0.8646(5) 0.0287(14) Uani d 0.538(7) B 2
    C C54B 1.2393(5) 0.7081(11) 0.8564(4) 0.0292(14) Uani d 0.538(7) B 2
    C C55B 1.2134(7) 0.5311(12) 0.8292(5) 0.0280(13) Uani d 0.538(7) B 2
    C C56B 1.1235(8) 0.4852(18) 0.8102(7) 0.0241(9) Uani d 0.538(7) B 2
    F F1B 1.0276(8) 0.927(2) 0.8547(6) 0.0303(14) Uani d 0.538(7) B 2
    F F2B 1.2028(4) 1.0127(9) 0.8910(3) 0.0382(11) Uani d 0.538(7) B 2
    F F3B 1.3255(4) 0.7480(10) 0.8757(3) 0.0379(10) Uani d 0.538(7) B 2
    F F4B 1.2721(5) 0.4032(10) 0.8213(3) 0.0363(11) Uani d 0.538(7) B 2
    F F5B 1.0987(10) 0.315(4) 0.7843(8) 0.0289(15) Uani d 0.538(7) B 2
    C C101 0.80163(15) 0.3017(4) 0.56770(10) 0.0137(4) Uani d 1 . .
    C C102 0.88211(16) 0.2099(4) 0.56870(10) 0.0148(4) Uani d 1 . .
    C C103 0.90484(16) 0.1527(4) 0.52009(11) 0.0158(4) Uani d 1 . .
    C C104 0.84515(17) 0.1824(4) 0.46866(10) 0.0180(4) Uani d 1 . .
    C C105 0.76466(16) 0.2730(4) 0.46601(10) 0.0171(5) Uani d 1 . .
    C C106 0.74383(15) 0.3321(4) 0.51480(10) 0.0159(4) Uani d 1 . .
    C C151 0.42329(15) 0.3018(4) 0.67476(10) 0.0127(4) Uani d 1 . .
    C C152 0.37698(16) 0.3310(4) 0.61870(10) 0.0156(4) Uani d 1 . .
    C C153 0.28927(17) 0.2728(4) 0.59851(11) 0.0188(5) Uani d 1 . .
    C C154 0.24496(15) 0.1857(4) 0.63424(12) 0.0206(5) Uani d 1 . .
    C C155 0.28786(16) 0.1582(4) 0.69014(12) 0.0189(5) Uani d 1 . .
    C C156 0.37625(16) 0.2150(4) 0.70987(10) 0.0149(4) Uani d 1 . .
    C C201 0.67914(16) 0.6031(4) 0.92807(10) 0.0167(5) Uani d 1 . .
    C C202 0.62418(17) 0.4721(4) 0.94653(11) 0.0214(5) Uani d 1 . .
    C C203 0.59867(19) 0.5003(5) 0.99606(12) 0.0291(7) Uani d 1 . .
    C C204 0.62785(19) 0.6622(6) 1.02837(11) 0.0306(7) Uani d 1 . .
    C C205 0.68316(19) 0.7956(5) 1.01145(12) 0.0276(6) Uani d 1 . .
    C C206 0.70860(18) 0.7645(4) 0.96233(11) 0.0212(5) Uani d 1 . .
    Cl Cl4S 0.8187(18) 0.975(3) 0.7296(6) 0.069(4) Uani d 0.118(7) A 2
    Cl Cl5S 0.6705(9) 0.989(2) 0.7786(10) 0.068(5) Uani d 0.118(7) A 2
    Cl Cl6S 0.839(2) 1.047(5) 0.8409(12) 0.049(6) Uani d 0.118(7) A 2
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0128(10) 0.0167(10) 0.0107(10) -0.0011(8) 0.0027(8) 0.0002(8)
    Br1 0.02061(12) 0.03766(15) 0.01195(10) 0.00155(11) 0.00370(9) 0.00789(11)
    C2 0.0145(11) 0.0201(11) 0.0109(10) -0.0009(8) 0.0028(8) 0.0020(8)
    Br2 0.01293(10) 0.03700(15) 0.01655(11) 0.00356(11) -0.00026(8) 0.00561(11)
    C3 0.0113(10) 0.0210(11) 0.0123(10) -0.0005(8) 0.0005(8) 0.0023(8)
    Br3 0.01564(11) 0.03080(14) 0.01819(12) -0.01240(10) 0.00399(9) 0.00174(10)
    C4 0.0095(9) 0.0170(10) 0.0118(10) -0.0019(8) 0.0001(8) 0.0004(8)
    Br4 0.01723(11) 0.02391(11) 0.01397(10) -0.00445(10) 0.00694(8) 0.00244(9)
    C5 0.0118(10) 0.0193(11) 0.0127(10) -0.0041(8) 0.0037(8) -0.0012(8)
    Br5 0.02230(12) 0.02245(12) 0.02858(13) -0.00561(10) 0.01408(10)
                                                                    -0.01180(10)
    C6 0.0099(9) 0.0176(10) 0.0126(10) -0.0019(8) 0.0023(8) 0.0002(8)
    F6 0.0148(6) 0.0309(8) 0.0135(7) 0.0038(7) 0.0017(5) 0.0026(6)
    Br6 0.01599(11) 0.01999(12) 0.02962(13) -0.00840(10) 0.00952(9) -0.00895(10)
    C7 0.0120(10) 0.0205(12) 0.0142(10) -0.0053(8) 0.0041(8) 0.0001(8)
    F7 0.0154(7) 0.0339(9) 0.0219(8) 0.0074(7) 0.0103(6) 0.0043(7)
    Br7 0.01161(10) 0.01818(10) 0.01770(11) 0.00211(9) 0.00253(8) -0.00019(9)
    C8 0.0120(10) 0.0191(11) 0.0116(10) -0.0025(8) 0.0047(8) 0.0023(8)
    F8 0.0231(8) 0.0395(10) 0.0144(7) 0.0028(7) 0.0105(6) -0.0013(6)
    Br8 0.01666(11) 0.02534(12) 0.01741(11) 0.00252(9) 0.00493(9) -0.00738(9)
    C9 0.0100(10) 0.0175(10) 0.0128(10) -0.0026(8) 0.0037(8) -0.0001(8)
    F9 0.0191(7) 0.0417(10) 0.0109(7) 0.0042(7) -0.0004(6) 0.0005(7)
    C10 0.0106(9) 0.0192(10) 0.0121(10) -0.0008(8) 0.0035(8) 0.0003(8)
    F10 0.0136(6) 0.0366(9) 0.0176(7) 0.0075(7) 0.0026(5) 0.0001(7)
    C11 0.0114(10) 0.0179(11) 0.0119(10) -0.0016(8) 0.0033(8) -0.0017(8)
    F11 0.0190(7) 0.0339(9) 0.0147(7) -0.0046(7) 0.0046(5) 0.0036(7)
    C12 0.0127(10) 0.0191(10) 0.0141(10) -0.0018(8) 0.0049(8) -0.0044(8)
    F12 0.0194(8) 0.0364(9) 0.0186(8) -0.0014(7) -0.0059(6) 0.0008(7)
    C13 0.0113(10) 0.0174(10) 0.0163(11) -0.0050(8) 0.0037(8) -0.0035(8)
    F13 0.0092(7) 0.0391(10) 0.0436(11) -0.0090(7) -0.0015(7) 0.0024(8)
    C14 0.0106(9) 0.0178(11) 0.0108(10) -0.0036(8) 0.0029(8) -0.0016(8)
    F14 0.0167(7) 0.0310(9) 0.0364(10) -0.0066(7) 0.0128(7) 0.0085(7)
    C15 0.0100(9) 0.0160(10) 0.0117(10) -0.0029(8) 0.0024(7) 0.0003(8)
    F15 0.0187(7) 0.0241(7) 0.0160(7) -0.0034(7) 0.0044(5) 0.0046(6)
    C16 0.0094(9) 0.0155(10) 0.0132(10) -0.0019(8) 0.0035(8) 0.0008(8)
    F16 0.0387(10) 0.0377(10) 0.0246(9) -0.0199(8) 0.0130(8) -0.0029(8)
    C17 0.0121(10) 0.0155(10) 0.0142(10) -0.0010(8) 0.0043(8) 0.0008(8)
    F17 0.0390(11) 0.0824(18) 0.0253(9) -0.0214(12) 0.0179(8) 0.0062(10)
    C18 0.0129(10) 0.0165(11) 0.0142(10) -0.0020(8) 0.0061(8) -0.0021(8)
    F18 0.0316(10) 0.0870(17) 0.0141(8) 0.0069(11) 0.0110(7) -0.0063(10)
    C19 0.0115(10) 0.0166(10) 0.0119(10) -0.0015(8) 0.0031(8) -0.0009(8)
    F19 0.0423(11) 0.0587(14) 0.0298(10) -0.0051(10) 0.0096(8) -0.0288(10)
    C20 0.0130(10) 0.0177(10) 0.0114(10) -0.0029(8) 0.0030(8) -0.0009(8)
    F20 0.0314(9) 0.0332(10) 0.0319(9) -0.0137(8) 0.0119(7) -0.0134(8)
    N21 0.0085(8) 0.0167(9) 0.0105(9) -0.0010(7) 0.0008(7) 0.0010(7)
    N22 0.0103(8) 0.0171(9) 0.0109(9) -0.0028(7) 0.0022(7) -0.0005(7)
    N23 0.0102(8) 0.0179(9) 0.0137(9) -0.0050(7) 0.0048(7) -0.0047(7)
    Cl1S 0.0756(12) 0.0204(8) 0.0225(8) 0.0033(7) 0.0072(7) 0.0020(7)
    F5 0.011(4) 0.043(2) 0.030(5) 0.008(4) 0.001(3) 0.002(3)
    F4 0.0166(13) 0.053(3) 0.041(2) 0.007(2) 0.0093(14) 0.006(2)
    F3 0.0136(12) 0.066(3) 0.0308(14) -0.014(2) -0.0003(9) 0.008(2)
    F2 0.030(2) 0.051(3) 0.0291(13) -0.0231(19) 0.0003(16) -0.007(2)
    F1 0.026(4) 0.038(4) 0.024(4) -0.012(3) 0.001(3) -0.009(2)
    C1S 0.044(2) 0.0133(18) 0.0273(15) 0.0029(14) 0.0058(15) 0.0024(12)
    Cl2S 0.0507(7) 0.0301(6) 0.0534(9) -0.0098(5) -0.0100(6) 0.0206(6)
    Cl3S 0.0720(11) 0.0283(6) 0.0474(8) 0.0150(6) 0.0326(8) 0.0138(5)
    N24 0.0100(8) 0.0178(9) 0.0117(9) -0.0008(7) 0.0027(7) -0.0017(7)
    C51 0.0106(10) 0.038(2) 0.0130(11) -0.0062(11) 0.0011(9) 0.0038(14)
    C52 0.014(2) 0.047(3) 0.0141(19) -0.012(2) 0.000(2) 0.001(2)
    C53 0.019(3) 0.051(4) 0.0150(13) -0.016(3) 0.0008(19) 0.001(3)
    C54 0.0128(14) 0.055(4) 0.0175(18) -0.012(3) -0.0001(13) 0.007(3)
    C55 0.0096(16) 0.055(4) 0.019(3) -0.004(3) 0.0040(17) 0.008(3)
    C56 0.0091(19) 0.047(3) 0.015(3) -0.0042(16) -0.0001(16) 0.0050(19)
    C2S 0.044(2) 0.0133(18) 0.0273(15) 0.0029(14) 0.0058(15) 0.0024(12)
    C51B 0.0106(10) 0.038(2) 0.0130(11) -0.0062(11) 0.0011(9) 0.0038(14)
    C52B 0.014(2) 0.047(3) 0.0141(19) -0.012(2) 0.000(2) 0.001(2)
    C53B 0.019(3) 0.051(4) 0.0150(13) -0.016(3) 0.0008(19) 0.001(3)
    C54B 0.0128(14) 0.055(4) 0.0175(18) -0.012(3) -0.0001(13) 0.007(3)
    C55B 0.0096(16) 0.055(4) 0.019(3) -0.004(3) 0.0040(17) 0.008(3)
    C56B 0.0091(19) 0.047(3) 0.015(3) -0.0042(16) -0.0001(16) 0.0050(19)
    F1B 0.026(4) 0.038(4) 0.024(4) -0.012(3) 0.001(3) -0.009(2)
    F2B 0.030(2) 0.051(3) 0.0291(13) -0.0231(19) 0.0003(16) -0.007(2)
    F3B 0.0136(12) 0.066(3) 0.0308(14) -0.014(2) -0.0003(9) 0.008(2)
    F4B 0.0166(13) 0.053(3) 0.041(2) 0.007(2) 0.0093(14) 0.006(2)
    F5B 0.011(4) 0.043(2) 0.030(5) 0.008(4) 0.001(3) 0.002(3)
    C101 0.0109(9) 0.0190(10) 0.0118(10) -0.0015(8) 0.0039(8) -0.0007(8)
    C102 0.0121(10) 0.0187(11) 0.0137(10) -0.0012(8) 0.0036(8) 0.0011(8)
    C103 0.0127(10) 0.0203(12) 0.0165(11) 0.0011(8) 0.0076(8) 0.0024(8)
    C104 0.0187(11) 0.0232(11) 0.0139(10) -0.0010(10) 0.0078(8) -0.0004(10)
    C105 0.0143(11) 0.0254(12) 0.0108(10) -0.0016(9) 0.0017(8) 0.0001(9)
    C106 0.0113(10) 0.0204(11) 0.0166(11) -0.0007(8) 0.0047(8) -0.0004(9)
    C151 0.0095(9) 0.0155(10) 0.0134(10) -0.0018(8) 0.0034(8) -0.0021(8)
    C152 0.0137(10) 0.0190(11) 0.0141(10) -0.0026(9) 0.0036(8) -0.0008(8)
    C153 0.0146(11) 0.0212(12) 0.0178(12) 0.0003(9) -0.0011(9) -0.0020(9)
    C154 0.0071(9) 0.0209(11) 0.0314(13) -0.0036(9) 0.0003(9) -0.0004(11)
    C155 0.0119(10) 0.0183(12) 0.0284(13) -0.0023(9) 0.0087(9) 0.0030(10)
    C156 0.0129(10) 0.0165(11) 0.0161(11) -0.0003(8) 0.0053(8) 0.0005(8)
    C201 0.0119(10) 0.0268(12) 0.0109(10) -0.0014(9) 0.0022(8) -0.0014(9)
    C202 0.0163(11) 0.0328(14) 0.0151(11) -0.0054(10) 0.0040(9) 0.0002(10)
    C203 0.0191(13) 0.054(2) 0.0155(12) -0.0046(12) 0.0070(10) 0.0053(12)
    C204 0.0180(12) 0.063(2) 0.0108(11) 0.0059(14) 0.0043(9) -0.0027(13)
    C205 0.0209(13) 0.0445(17) 0.0154(12) 0.0019(12) 0.0010(10) -0.0117(12)
    C206 0.0163(11) 0.0303(13) 0.0172(12) -0.0024(10) 0.0045(9) -0.0051(10)
    Cl4S 0.123(11) 0.048(7) 0.037(5) 0.045(7) 0.024(7) 0.015(5)
    Cl5S 0.052(6) 0.044(6) 0.097(10) -0.017(5) -0.003(6) 0.036(6)
    Cl6S 0.075(10) 0.025(5) 0.032(8) -0.003(7) -0.015(8) -0.010(6)
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.442(3) ?
    C1 C20 . 1.394(3) ?
    C1 N21 . 1.371(3) ?
    Br1 C2 . 1.861(2) ?
    C2 C3 . 1.368(3) ?
    Br2 C3 . 1.862(2) ?
    C3 C4 . 1.439(3) ?
    Br3 C7 . 1.868(2) ?
    C4 C5 . 1.392(3) ?
    C4 N21 . 1.375(3) ?
    Br4 C8 . 1.862(2) ?
    C5 C6 . 1.414(3) ?
    C5 C51 . 1.510(9) ?
    C5 C51B . 1.504(8) ?
    Br5 C12 . 1.864(2) ?
    C6 C7 . 1.467(3) ?
    C6 N22 . 1.357(3) ?
    F6 C102 . 1.339(3) ?
    Br6 C13 . 1.862(2) ?
    C7 C8 . 1.352(3) ?
    F7 C103 . 1.340(3) ?
    Br7 C17 . 1.868(2) ?
    C8 C9 . 1.458(3) ?
    F8 C104 . 1.336(3) ?
    Br8 C18 . 1.867(2) ?
    C9 C10 . 1.407(3) ?
    C9 N22 . 1.366(3) ?
    F9 C105 . 1.344(3) ?
    C10 C11 . 1.407(3) ?
    C10 C101 . 1.484(3) ?
    F10 C106 . 1.343(3) ?
    C11 C12 . 1.432(3) ?
    C11 N23 . 1.372(3) ?
    F11 C152 . 1.336(3) ?
    C12 C13 . 1.371(3) ?
    F12 C153 . 1.344(3) ?
    C13 C14 . 1.430(3) ?
    F13 C154 . 1.335(3) ?
    C14 C15 . 1.412(3) ?
    C14 N23 . 1.372(3) ?
    F14 C155 . 1.337(3) ?
    C15 C16 . 1.405(3) ?
    C15 C151 . 1.484(3) ?
    F15 C156 . 1.331(3) ?
    C16 C17 . 1.460(3) ?
    C16 N24 . 1.374(3) ?
    F16 C202 . 1.336(3) ?
    C17 C18 . 1.354(3) ?
    F17 C203 . 1.338(4) ?
    C18 C19 . 1.456(3) ?
    F18 C204 . 1.336(3) ?
    C19 C20 . 1.420(3) ?
    C19 N24 . 1.358(3) ?
    F19 C205 . 1.339(4) ?
    C20 C201 . 1.484(3) ?
    F20 C206 . 1.336(3) ?
    N21 H21 . 0.8800 ?
    N23 H23 . 0.8800 ?
    Cl1S C1S . 1.755(5) ?
    F5 C56 . 1.30(3) ?
    F4 C55 . 1.372(13) ?
    F3 C54 . 1.338(11) ?
    F2 C53 . 1.317(11) ?
    F1 C52 . 1.32(2) ?
    C1S H . 1.0000 ?
    C1S Cl2S . 1.757(5) ?
    C1S Cl3S . 1.760(5) ?
    C51 C52 . 1.3900 ?
    C51 C56 . 1.3900 ?
    C52 C53 . 1.3900 ?
    C53 C54 . 1.3900 ?
    C54 C55 . 1.3900 ?
    C55 C56 . 1.3900 ?
    C2S HA . 1.0000 ?
    C2S Cl4S . 1.75(3) ?
    C2S Cl5S . 1.76(3) ?
    C2S Cl6S . 1.76(3) ?
    C51B C52B . 1.3900 ?
    C51B C56B . 1.3900 ?
    C52B C53B . 1.3900 ?
    C52B F1B . 1.335(16) ?
    C53B C54B . 1.3900 ?
    C53B F2B . 1.366(10) ?
    C54B C55B . 1.3900 ?
    C54B F3B . 1.330(9) ?
    C55B C56B . 1.3900 ?
    C55B F4B . 1.312(11) ?
    C56B F5B . 1.34(2) ?
    C101 C102 . 1.392(3) ?
    C101 C106 . 1.395(3) ?
    C102 C103 . 1.384(3) ?
    C103 C104 . 1.379(3) ?
    C104 C105 . 1.380(4) ?
    C105 C106 . 1.378(3) ?
    C151 C152 . 1.397(3) ?
    C151 C156 . 1.395(3) ?
    C152 C153 . 1.383(3) ?
    C153 C154 . 1.380(4) ?
    C154 C155 . 1.378(4) ?
    C155 C156 . 1.389(3) ?
    C201 C202 . 1.389(4) ?
    C201 C206 . 1.391(4) ?
    C202 C203 . 1.385(4) ?
    C203 C204 . 1.369(5) ?
    C204 C205 . 1.385(5) ?
    C205 C206 . 1.378(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C20 C1 C2 . . 130.6(2) ?
    N21 C1 C2 . . 105.2(2) ?
    N21 C1 C20 . . 124.1(2) ?
    C1 C2 Br1 . . 127.12(18) ?
    C3 C2 C1 . . 108.4(2) ?
    C3 C2 Br1 . . 123.99(19) ?
    C2 C3 Br2 . . 123.52(19) ?
    C2 C3 C4 . . 108.6(2) ?
    C4 C3 Br2 . . 127.57(19) ?
    C5 C4 C3 . . 130.8(2) ?
    N21 C4 C3 . . 105.2(2) ?
    N21 C4 C5 . . 124.0(2) ?
    C4 C5 C6 . . 123.8(2) ?
    C4 C5 C51 . . 118.4(10) ?
    C4 C5 C51B . . 118.3(8) ?
    C6 C5 C51 . . 117.8(10) ?
    C6 C5 C51B . . 117.9(8) ?
    C5 C6 C7 . . 126.6(2) ?
    N22 C6 C5 . . 122.6(2) ?
    N22 C6 C7 . . 110.5(2) ?
    C6 C7 Br3 . . 129.58(18) ?
    C8 C7 Br3 . . 123.96(18) ?
    C8 C7 C6 . . 106.0(2) ?
    C7 C8 Br4 . . 125.40(18) ?
    C7 C8 C9 . . 106.7(2) ?
    C9 C8 Br4 . . 127.57(18) ?
    C10 C9 C8 . . 126.2(2) ?
    N22 C9 C8 . . 110.1(2) ?
    N22 C9 C10 . . 122.9(2) ?
    C9 C10 C101 . . 118.8(2) ?
    C11 C10 C9 . . 123.0(2) ?
    C11 C10 C101 . . 118.0(2) ?
    C10 C11 C12 . . 131.3(2) ?
    N23 C11 C10 . . 123.0(2) ?
    N23 C11 C12 . . 105.6(2) ?
    C11 C12 Br5 . . 126.88(18) ?
    C13 C12 Br5 . . 124.21(19) ?
    C13 C12 C11 . . 108.3(2) ?
    C12 C13 Br6 . . 124.44(19) ?
    C12 C13 C14 . . 108.5(2) ?
    C14 C13 Br6 . . 126.40(18) ?
    C15 C14 C13 . . 131.5(2) ?
    N23 C14 C13 . . 105.6(2) ?
    N23 C14 C15 . . 122.9(2) ?
    C14 C15 C151 . . 117.8(2) ?
    C16 C15 C14 . . 121.8(2) ?
    C16 C15 C151 . . 120.4(2) ?
    C15 C16 C17 . . 127.5(2) ?
    N24 C16 C15 . . 122.1(2) ?
    N24 C16 C17 . . 110.2(2) ?
    C16 C17 Br7 . . 127.80(18) ?
    C18 C17 Br7 . . 125.52(19) ?
    C18 C17 C16 . . 106.3(2) ?
    C17 C18 Br8 . . 125.01(18) ?
    C17 C18 C19 . . 106.6(2) ?
    C19 C18 Br8 . . 127.61(17) ?
    C20 C19 C18 . . 126.2(2) ?
    N24 C19 C18 . . 110.6(2) ?
    N24 C19 C20 . . 123.0(2) ?
    C1 C20 C19 . . 123.4(2) ?
    C1 C20 C201 . . 119.6(2) ?
    C19 C20 C201 . . 117.0(2) ?
    C1 N21 C4 . . 112.39(19) ?
    C1 N21 H21 . . 123.8 ?
    C4 N21 H21 . . 123.8 ?
    C6 N22 C9 . . 106.16(19) ?
    C11 N23 H23 . . 124.1 ?
    C14 N23 C11 . . 111.9(2) ?
    C14 N23 H23 . . 124.1 ?
    Cl1S C1S H . . 108.0 ?
    Cl1S C1S Cl2S . . 111.8(3) ?
    Cl1S C1S Cl3S . . 110.9(3) ?
    Cl2S C1S H . . 108.0 ?
    Cl2S C1S Cl3S . . 110.1(3) ?
    Cl3S C1S H . . 108.0 ?
    C19 N24 C16 . . 105.90(19) ?
    C52 C51 C5 . . 122.6(11) ?
    C52 C51 C56 . . 120.0 ?
    C56 C51 C5 . . 117.4(11) ?
    F1 C52 C51 . . 119.4(12) ?
    F1 C52 C53 . . 120.5(11) ?
    C53 C52 C51 . . 120.0 ?
    F2 C53 C52 . . 118.4(7) ?
    F2 C53 C54 . . 121.6(7) ?
    C52 C53 C54 . . 120.0 ?
    F3 C54 C53 . . 118.9(6) ?
    F3 C54 C55 . . 121.0(6) ?
    C55 C54 C53 . . 120.0 ?
    F4 C55 C54 . . 117.6(8) ?
    F4 C55 C56 . . 122.4(8) ?
    C54 C55 C56 . . 120.0 ?
    F5 C56 C51 . . 122.3(14) ?
    F5 C56 C55 . . 117.7(14) ?
    C55 C56 C51 . . 120.0 ?
    Cl4S C2S HA . . 114.7 ?
    Cl4S C2S Cl5S . . 109(2) ?
    Cl4S C2S Cl6S . . 102(2) ?
    Cl5S C2S HA . . 114.7 ?
    Cl6S C2S HA . . 114.7 ?
    Cl6S C2S Cl5S . . 100(2) ?
    C52B C51B C5 . . 118.1(9) ?
    C52B C51B C56B . . 120.0 ?
    C56B C51B C5 . . 121.9(9) ?
    C53B C52B C51B . . 120.0 ?
    F1B C52B C51B . . 123.4(10) ?
    F1B C52B C53B . . 116.6(10) ?
    C52B C53B C54B . . 120.0 ?
    F2B C53B C52B . . 121.4(6) ?
    F2B C53B C54B . . 118.6(6) ?
    C53B C54B C55B . . 120.0 ?
    F3B C54B C53B . . 120.5(5) ?
    F3B C54B C55B . . 119.5(5) ?
    C54B C55B C56B . . 120.0 ?
    F4B C55B C54B . . 121.6(6) ?
    F4B C55B C56B . . 118.4(7) ?
    C55B C56B C51B . . 120.0 ?
    F5B C56B C51B . . 120.0(11) ?
    F5B C56B C55B . . 120.0(11) ?
    C102 C101 C10 . . 121.4(2) ?
    C102 C101 C106 . . 116.5(2) ?
    C106 C101 C10 . . 122.1(2) ?
    F6 C102 C101 . . 119.9(2) ?
    F6 C102 C103 . . 117.7(2) ?
    C103 C102 C101 . . 122.4(2) ?
    F7 C103 C102 . . 120.7(2) ?
    F7 C103 C104 . . 120.0(2) ?
    C104 C103 C102 . . 119.3(2) ?
    F8 C104 C103 . . 120.6(2) ?
    F8 C104 C105 . . 119.5(2) ?
    C103 C104 C105 . . 119.9(2) ?
    F9 C105 C104 . . 119.2(2) ?
    F9 C105 C106 . . 120.8(2) ?
    C106 C105 C104 . . 119.9(2) ?
    F10 C106 C101 . . 119.4(2) ?
    F10 C106 C105 . . 118.6(2) ?
    C105 C106 C101 . . 122.0(2) ?
    C152 C151 C15 . . 121.6(2) ?
    C156 C151 C15 . . 121.6(2) ?
    C156 C151 C152 . . 116.8(2) ?
    F11 C152 C151 . . 120.2(2) ?
    F11 C152 C153 . . 118.1(2) ?
    C153 C152 C151 . . 121.7(2) ?
    F12 C153 C152 . . 120.4(2) ?
    F12 C153 C154 . . 119.6(2) ?
    C154 C153 C152 . . 120.0(2) ?
    F13 C154 C153 . . 119.9(2) ?
    F13 C154 C155 . . 120.2(2) ?
    C155 C154 C153 . . 120.0(2) ?
    F14 C155 C154 . . 119.9(2) ?
    F14 C155 C156 . . 120.5(2) ?
    C154 C155 C156 . . 119.6(2) ?
    F15 C156 C151 . . 119.9(2) ?
    F15 C156 C155 . . 118.3(2) ?
    C155 C156 C151 . . 121.9(2) ?
    C202 C201 C20 . . 120.6(2) ?
    C202 C201 C206 . . 116.6(2) ?
    C206 C201 C20 . . 122.8(2) ?
    F16 C202 C201 . . 119.9(2) ?
    F16 C202 C203 . . 117.9(3) ?
    C203 C202 C201 . . 122.2(3) ?
    F17 C203 C202 . . 120.5(3) ?
    F17 C203 C204 . . 119.8(3) ?
    C204 C203 C202 . . 119.7(3) ?
    F18 C204 C203 . . 120.4(3) ?
    F18 C204 C205 . . 119.9(3) ?
    C203 C204 C205 . . 119.7(3) ?
    F19 C205 C204 . . 120.2(3) ?
    F19 C205 C206 . . 119.9(3) ?
    C206 C205 C204 . . 119.9(3) ?
    F20 C206 C201 . . 120.0(2) ?
    F20 C206 C205 . . 118.1(3) ?
    C205 C206 C201 . . 121.9(3) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C1 C2 C3 Br2 . . . . -173.32(18) ?
    C1 C2 C3 C4 . . . . 0.3(3) ?
    C1 C20 C201 C202 . . . . -117.1(3) ?
    C1 C20 C201 C206 . . . . 64.9(4) ?
    Br1 C2 C3 Br2 . . . . -0.6(3) ?
    Br1 C2 C3 C4 . . . . 172.97(18) ?
    C2 C1 C20 C19 . . . . -169.3(3) ?
    C2 C1 C20 C201 . . . . 9.6(4) ?
    C2 C1 N21 C4 . . . . -5.1(3) ?
    C2 C3 C4 C5 . . . . 173.4(3) ?
    C2 C3 C4 N21 . . . . -3.2(3) ?
    Br2 C3 C4 C5 . . . . -13.4(4) ?
    Br2 C3 C4 N21 . . . . 170.02(19) ?
    C3 C4 C5 C6 . . . . 169.0(3) ?
    C3 C4 C5 C51 . . . . -9.0(9) ?
    C3 C4 C5 C51B . . . . -12.9(8) ?
    C3 C4 N21 C1 . . . . 5.2(3) ?
    Br3 C7 C8 Br4 . . . . -0.7(3) ?
    Br3 C7 C8 C9 . . . . -174.94(18) ?
    C4 C5 C6 C7 . . . . 165.5(2) ?
    C4 C5 C6 N22 . . . . -21.1(4) ?
    C4 C5 C51 C52 . . . . -68.3(13) ?
    C4 C5 C51 C56 . . . . 113.2(9) ?
    C4 C5 C51B C52B . . . . -69.1(10) ?
    C4 C5 C51B C56B . . . . 112.2(8) ?
    Br4 C8 C9 C10 . . . . 22.4(4) ?
    Br4 C8 C9 N22 . . . . -167.51(18) ?
    C5 C4 N21 C1 . . . . -171.6(2) ?
    C5 C6 C7 Br3 . . . . -16.5(4) ?
    C5 C6 C7 C8 . . . . 171.4(2) ?
    C5 C6 N22 C9 . . . . -167.7(2) ?
    C5 C51 C52 F1 . . . . 3.7(15) ?
    C5 C51 C52 C53 . . . . -178.5(18) ?
    C5 C51 C56 F5 . . . . -1.1(18) ?
    C5 C51 C56 C55 . . . . 178.6(17) ?
    C5 C51B C52B C53B . . . . -178.7(15) ?
    C5 C51B C52B F1B . . . . 1.0(13) ?
    C5 C51B C56B C55B . . . . 178.6(15) ?
    C5 C51B C56B F5B . . . . -1.6(15) ?
    Br5 C12 C13 Br6 . . . . 0.4(3) ?
    Br5 C12 C13 C14 . . . . 171.48(18) ?
    C6 C5 C51 C52 . . . . 113.6(10) ?
    C6 C5 C51 C56 . . . . -64.9(12) ?
    C6 C5 C51B C52B . . . . 109.1(8) ?
    C6 C5 C51B C56B . . . . -69.6(11) ?
    C6 C7 C8 Br4 . . . . 171.98(18) ?
    C6 C7 C8 C9 . . . . -2.2(3) ?
    F6 C102 C103 F7 . . . . -0.4(4) ?
    F6 C102 C103 C104 . . . . 178.5(2) ?
    Br6 C13 C14 C15 . . . . -14.4(4) ?
    Br6 C13 C14 N23 . . . . 168.31(18) ?
    C7 C6 N22 C9 . . . . 6.7(3) ?
    C7 C8 C9 C10 . . . . -163.6(2) ?
    C7 C8 C9 N22 . . . . 6.5(3) ?
    F7 C103 C104 F8 . . . . 1.7(4) ?
    F7 C103 C104 C105 . . . . -179.5(2) ?
    Br7 C17 C18 Br8 . . . . -3.3(3) ?
    Br7 C17 C18 C19 . . . . -174.12(17) ?
    C8 C9 C10 C11 . . . . -168.6(2) ?
    C8 C9 C10 C101 . . . . 15.5(4) ?
    C8 C9 N22 C6 . . . . -8.1(3) ?
    F8 C104 C105 F9 . . . . -1.0(4) ?
    F8 C104 C105 C106 . . . . 178.2(2) ?
    Br8 C18 C19 C20 . . . . 20.1(4) ?
    Br8 C18 C19 N24 . . . . -165.68(18) ?
    C9 C10 C11 C12 . . . . -158.5(3) ?
    C9 C10 C11 N23 . . . . 25.2(4) ?
    C9 C10 C101 C102 . . . . 54.8(3) ?
    C9 C10 C101 C106 . . . . -125.1(3) ?
    F9 C105 C106 F10 . . . . -2.3(4) ?
    F9 C105 C106 C101 . . . . 178.6(2) ?
    C10 C9 N22 C6 . . . . 162.4(2) ?
    C10 C11 C12 Br5 . . . . 14.6(4) ?
    C10 C11 C12 C13 . . . . -174.2(3) ?
    C10 C11 N23 C14 . . . . 172.7(2) ?
    C10 C101 C102 F6 . . . . 0.5(4) ?
    C10 C101 C102 C103 . . . . -179.3(2) ?
    C10 C101 C106 F10 . . . . 1.5(4) ?
    C10 C101 C106 C105 . . . . -179.5(2) ?
    C11 C10 C101 C102 . . . . -121.3(3) ?
    C11 C10 C101 C106 . . . . 58.8(3) ?
    C11 C12 C13 Br6 . . . . -171.15(18) ?
    C11 C12 C13 C14 . . . . 0.0(3) ?
    F11 C152 C153 F12 . . . . 2.7(4) ?
    F11 C152 C153 C154 . . . . -179.0(2) ?
    C12 C11 N23 C14 . . . . -4.4(3) ?
    C12 C13 C14 C15 . . . . 174.7(3) ?
    C12 C13 C14 N23 . . . . -2.6(3) ?
    F12 C153 C154 F13 . . . . -0.6(4) ?
    F12 C153 C154 C155 . . . . 178.9(3) ?
    C13 C14 C15 C16 . . . . 157.2(3) ?
    C13 C14 C15 C151 . . . . -21.1(4) ?
    C13 C14 N23 C11 . . . . 4.4(3) ?
    F13 C154 C155 F14 . . . . 0.1(4) ?
    F13 C154 C155 C156 . . . . 178.1(2) ?
    C14 C15 C16 C17 . . . . 162.8(2) ?
    C14 C15 C16 N24 . . . . -23.7(4) ?
    C14 C15 C151 C152 . . . . -53.8(3) ?
    C14 C15 C151 C156 . . . . 125.3(3) ?
    F14 C155 C156 F15 . . . . -0.9(4) ?
    F14 C155 C156 C151 . . . . 178.8(2) ?
    C15 C14 N23 C11 . . . . -173.2(2) ?
    C15 C16 C17 Br7 . . . . -16.0(4) ?
    C15 C16 C17 C18 . . . . 171.1(2) ?
    C15 C16 N24 C19 . . . . -168.6(2) ?
    C15 C151 C152 F11 . . . . -2.5(4) ?
    C15 C151 C152 C153 . . . . 177.7(2) ?
    C15 C151 C156 F15 . . . . 1.2(4) ?
    C15 C151 C156 C155 . . . . -178.5(2) ?
    C16 C15 C151 C152 . . . . 127.9(3) ?
    C16 C15 C151 C156 . . . . -53.1(3) ?
    C16 C17 C18 Br8 . . . . 169.77(17) ?
    C16 C17 C18 C19 . . . . -1.0(3) ?
    F16 C202 C203 F17 . . . . 0.2(4) ?
    F16 C202 C203 C204 . . . . 179.8(3) ?
    C17 C16 N24 C19 . . . . 5.9(3) ?
    C17 C18 C19 C20 . . . . -169.4(2) ?
    C17 C18 C19 N24 . . . . 4.8(3) ?
    F17 C203 C204 F18 . . . . -0.5(5) ?
    F17 C203 C204 C205 . . . . 179.1(3) ?
    C18 C19 C20 C1 . . . . -158.9(3) ?
    C18 C19 C20 C201 . . . . 22.2(4) ?
    C18 C19 N24 C16 . . . . -6.5(3) ?
    F18 C204 C205 F19 . . . . -0.9(5) ?
    F18 C204 C205 C206 . . . . 179.6(3) ?
    C19 C20 C201 C202 . . . . 61.9(3) ?
    C19 C20 C201 C206 . . . . -116.1(3) ?
    F19 C205 C206 F20 . . . . 0.5(4) ?
    F19 C205 C206 C201 . . . . -178.5(3) ?
    C20 C1 C2 Br1 . . . . 14.5(4) ?
    C20 C1 C2 C3 . . . . -173.1(3) ?
    C20 C1 N21 C4 . . . . 171.1(2) ?
    C20 C19 N24 C16 . . . . 167.9(2) ?
    C20 C201 C202 F16 . . . . 3.1(4) ?
    C20 C201 C202 C203 . . . . -177.3(3) ?
    C20 C201 C206 F20 . . . . -2.4(4) ?
    C20 C201 C206 C205 . . . . 176.7(3) ?
    N21 C1 C2 Br1 . . . . -169.59(18) ?
    N21 C1 C2 C3 . . . . 2.8(3) ?
    N21 C1 C20 C19 . . . . 15.5(4) ?
    N21 C1 C20 C201 . . . . -165.6(2) ?
    N21 C4 C5 C6 . . . . -15.0(4) ?
    N21 C4 C5 C51 . . . . 167.0(8) ?
    N21 C4 C5 C51B . . . . 163.1(7) ?
    N22 C6 C7 Br3 . . . . 169.45(19) ?
    N22 C6 C7 C8 . . . . -2.7(3) ?
    N22 C9 C10 C11 . . . . 22.5(4) ?
    N22 C9 C10 C101 . . . . -153.4(2) ?
    N23 C11 C12 Br5 . . . . -168.58(18) ?
    N23 C11 C12 C13 . . . . 2.6(3) ?
    N23 C14 C15 C16 . . . . -25.9(4) ?
    N23 C14 C15 C151 . . . . 155.8(2) ?
    F4 C55 C56 F5 . . . . -4(2) ?
    F4 C55 C56 C51 . . . . 176.7(13) ?
    F3 C54 C55 F4 . . . . 0.9(14) ?
    F3 C54 C55 C56 . . . . 177.8(12) ?
    F2 C53 C54 F3 . . . . 2.1(13) ?
    F2 C53 C54 C55 . . . . 179.9(13) ?
    F1 C52 C53 F2 . . . . -2.1(17) ?
    F1 C52 C53 C54 . . . . 177.8(17) ?
    N24 C16 C17 Br7 . . . . 169.92(17) ?
    N24 C16 C17 C18 . . . . -3.0(3) ?
    N24 C19 C20 C1 . . . . 27.6(4) ?
    N24 C19 C20 C201 . . . . -151.4(2) ?
    C51 C5 C6 C7 . . . . -16.5(9) ?
    C51 C5 C6 N22 . . . . 156.9(8) ?
    C51 C52 C53 F2 . . . . -179.9(12) ?
    C51 C52 C53 C54 . . . . 0.0 ?
    C52 C51 C56 F5 . . . . -180(2) ?
    C52 C51 C56 C55 . . . . 0.0 ?
    C52 C53 C54 F3 . . . . -177.8(12) ?
    C52 C53 C54 C55 . . . . 0.0 ?
    C53 C54 C55 F4 . . . . -176.9(12) ?
    C53 C54 C55 C56 . . . . 0.0 ?
    C54 C55 C56 F5 . . . . 180(2) ?
    C54 C55 C56 C51 . . . . 0.0 ?
    C56 C51 C52 F1 . . . . -177.8(17) ?
    C56 C51 C52 C53 . . . . 0.0 ?
    C51B C5 C6 C7 . . . . -12.6(8) ?
    C51B C5 C6 N22 . . . . 160.8(7) ?
    C51B C52B C53B C54B . . . . 0.0 ?
    C51B C52B C53B F2B . . . . 179.5(10) ?
    C52B C51B C56B C55B . . . . 0.0 ?
    C52B C51B C56B F5B . . . . 179.8(17) ?
    C52B C53B C54B C55B . . . . 0.0 ?
    C52B C53B C54B F3B . . . . -178.1(10) ?
    C53B C54B C55B C56B . . . . 0.0 ?
    C53B C54B C55B F4B . . . . -179.3(11) ?
    C54B C55B C56B C51B . . . . 0.0 ?
    C54B C55B C56B F5B . . . . -179.8(17) ?
    C56B C51B C52B C53B . . . . 0.0 ?
    C56B C51B C52B F1B . . . . 179.6(15) ?
    F1B C52B C53B C54B . . . . -179.7(14) ?
    F1B C52B C53B F2B . . . . -0.2(14) ?
    F2B C53B C54B C55B . . . . -179.5(10) ?
    F2B C53B C54B F3B . . . . 2.4(11) ?
    F3B C54B C55B C56B . . . . 178.1(10) ?
    F3B C54B C55B F4B . . . . -1.2(12) ?
    F4B C55B C56B C51B . . . . 179.3(11) ?
    F4B C55B C56B F5B . . . . -0.5(16) ?
    C101 C10 C11 C12 . . . . 17.4(4) ?
    C101 C10 C11 N23 . . . . -158.9(2) ?
    C101 C102 C103 F7 . . . . 179.5(2) ?
    C101 C102 C103 C104 . . . . -1.7(4) ?
    C102 C101 C106 F10 . . . . -178.4(2) ?
    C102 C101 C106 C105 . . . . 0.6(4) ?
    C102 C103 C104 F8 . . . . -177.1(2) ?
    C102 C103 C104 C105 . . . . 1.7(4) ?
    C103 C104 C105 F9 . . . . -179.8(2) ?
    C103 C104 C105 C106 . . . . -0.5(4) ?
    C104 C105 C106 F10 . . . . 178.4(2) ?
    C104 C105 C106 C101 . . . . -0.6(4) ?
    C106 C101 C102 F6 . . . . -179.6(2) ?
    C106 C101 C102 C103 . . . . 0.6(4) ?
    C151 C15 C16 C17 . . . . -18.9(4) ?
    C151 C15 C16 N24 . . . . 154.5(2) ?
    C151 C152 C153 F12 . . . . -177.4(2) ?
    C151 C152 C153 C154 . . . . 0.8(4) ?
    C152 C151 C156 F15 . . . . -179.7(2) ?
    C152 C151 C156 C155 . . . . 0.6(4) ?
    C152 C153 C154 F13 . . . . -178.9(3) ?
    C152 C153 C154 C155 . . . . 0.6(4) ?
    C153 C154 C155 F14 . . . . -179.4(2) ?
    C153 C154 C155 C156 . . . . -1.3(4) ?
    C154 C155 C156 F15 . . . . -178.9(2) ?
    C154 C155 C156 C151 . . . . 0.7(4) ?
    C156 C151 C152 F11 . . . . 178.4(2) ?
    C156 C151 C152 C153 . . . . -1.4(4) ?
    C201 C202 C203 F17 . . . . -179.5(3) ?
    C201 C202 C203 C204 . . . . 0.1(5) ?
    C202 C201 C206 F20 . . . . 179.6(2) ?
    C202 C201 C206 C205 . . . . -1.4(4) ?
    C202 C203 C204 F18 . . . . 179.9(3) ?
    C202 C203 C204 C205 . . . . -0.5(5) ?
    C203 C204 C205 F19 . . . . 179.5(3) ?
    C203 C204 C205 C206 . . . . -0.1(5) ?
    C204 C205 C206 F20 . . . . -179.9(3) ?
    C204 C205 C206 C201 . . . . 1.1(5) ?
    C206 C201 C202 F16 . . . . -178.8(2) ?
    C206 C201 C202 C203 . . . . 0.8(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N21 H21 N22 . 0.88 2.34 2.866(3) 118.7 yes
    N21 H21 N24 . 0.88 2.42 2.928(3) 117.2 yes
    N23 H23 N22 . 0.88 2.48 2.931(3) 112.6 yes
    N23 H23 N24 . 0.88 2.46 2.895(3) 111.4 yes
_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.
;
_shelx_estimated_absorpt_T_min     0.233
_shelx_estimated_absorpt_T_max     0.518
data_1_THF
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic
;\
2,3,7,8,12,13,17,18-Octabromo-5,10,15,20-\
tetrakis(pentafluorophenyl)porphyrin tetrahydrofuran monosolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C44 H2 Br8 F20 N4, C4 H8 O'
_chemical_formula_sum     'C48 H10 Br8 F20 N4 O'
_chemical_formula_iupac     'C44 H2 Br8 F20 N4, C4 H8 O'
_chemical_formula_weight     1677.88
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21/n 1'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     21.524(9)
_cell_length_b     9.545(4)
_cell_length_c     26.020(11)
_cell_angle_alpha     90
_cell_angle_beta     107.426(7)
_cell_angle_gamma     90
_cell_volume     5101(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9873
_cell_measurement_theta_min     2.286
_cell_measurement_theta_max     28.247
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'block fragment'
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     2.185
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3176
_exptl_absorpt_coefficient_mu     6.407
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_absorpt_correction_T_min     0.4552
_exptl_absorpt_correction_T_max     0.7457
_diffrn_ambient_temperature     100(2)
_diffrn_source     'microfocus sealed X-ray tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'mirror optics'
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_device     'three-circle diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector     'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean     7.9
_diffrn_reflns_number     148293
_diffrn_reflns_av_R_equivalents     0.0816
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_theta_min     1.464
_diffrn_reflns_theta_max     28.326
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -28
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -34
_diffrn_reflns_limit_l_max     34
_diffrn_standards_number     .
_diffrn_radiation_probe     x-ray
_refine_special_details
;
Two perfluoro rings were modelled as disordered over two locations with
 restraints (SADI, SIMU) and constraints (EXYZ, EADP for ipso carbons C12/C12a
 and C21/C21a) with occupancies of 75:25 and 70:30%. Pyrrole hydrogens located
 on the difference map and refined using restraints (DFIX). There is a short
 intermolecular HL..HL contact Br5...Br5 of 3.23 Angstroms (symmetry code =
 1-x,-y,1-z  = 3_656). See ALERT B
;
_reflns_number_total     12689
_reflns_number_gt     10079
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0758
_refine_ls_R_factor_gt     0.0540
_refine_ls_wR_factor_gt     0.0891
_refine_ls_wR_factor_ref     0.0949
_refine_ls_goodness_of_fit_ref     1.208
_refine_ls_restrained_S_all     1.182
_refine_ls_number_reflns     12689
_refine_ls_number_parameters     908
_refine_ls_number_restraints     718
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                          'w=1/[σ²(Fo²)+36.9739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.628
_refine_diff_density_min     -0.983
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    'F' 'F' 0.0171 0.0103
                         '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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Shelxle (Hübschle et al.,  2011)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.52232(2) 0.99320(5) 0.17627(2) 0.01967(11) Uani d 1 . .
    Br Br2 0.65964(2) 0.99488(5) 0.28686(2) 0.01897(11) Uani d 1 . .
    Br Br3 0.82447(2) 0.44087(5) 0.35875(2) 0.01795(11) Uani d 1 . .
    Br Br4 0.77566(3) 0.15494(6) 0.41730(2) 0.02278(12) Uani d 1 . .
    Br Br5 0.49322(3) 0.11413(6) 0.45284(2) 0.02566(13) Uani d 1 . .
    Br Br6 0.35528(3) 0.08167(6) 0.34382(2) 0.02386(12) Uani d 1 . .
    Br Br7 0.35141(3) 0.15311(6) 0.10022(2) 0.02311(12) Uani d 1 . .
    Br Br8 0.39813(3) 0.44804(6) 0.04830(2) 0.02922(14) Uani d 1 . .
    F F1B 0.3598(14) 0.762(2) 0.1217(9) 0.024(3) Uani d 0.306(17) A 2
    F F2B 0.3219(10) 0.893(2) 0.0271(8) 0.034(3) Uani d 0.306(17) A 2
    F F3B 0.4084(10) 0.924(2) -0.0300(7) 0.037(3) Uani d 0.306(17) A 2
    F F4B 0.5320(10) 0.819(2) 0.0078(7) 0.033(3) Uani d 0.306(17) A 2
    F F5B 0.5669(13) 0.674(3) 0.1029(10) 0.022(3) Uani d 0.306(17) A 2
    F F6 0.73871(14) 0.7001(3) 0.23590(11) 0.0205(7) Uani d 1 . .
    F F7 0.85729(15) 0.8205(3) 0.25703(12) 0.0241(7) Uani d 1 . .
    F F8 0.92243(15) 0.9035(4) 0.35882(14) 0.0313(8) Uani d 1 . .
    F F9 0.86678(15) 0.8738(3) 0.43919(12) 0.0255(7) Uani d 1 . .
    F F10 0.75021(15) 0.7465(3) 0.41955(11) 0.0222(7) Uani d 1 . .
    F F11B 0.6146(14) -0.081(4) 0.3942(12) 0.025(3) Uani d 0.252(18) B 2
    F F12B 0.6698(11) -0.231(3) 0.4832(9) 0.030(3) Uani d 0.252(18) B 2
    F F13B 0.7274(11) -0.093(3) 0.5776(9) 0.032(3) Uani d 0.252(18) B 2
    F F14B 0.7159(12) 0.188(3) 0.5826(10) 0.033(3) Uani d 0.252(18) B 2
    F F15B 0.6587(12) 0.339(3) 0.4930(12) 0.028(3) Uani d 0.252(18) B 2
    F F16 0.40450(15) -0.0892(3) 0.23781(13) 0.0266(7) Uani d 1 . .
    F F17 0.28883(18) -0.2265(4) 0.20717(15) 0.0360(9) Uani d 1 . .
    F F18 0.17533(17) -0.0789(4) 0.17611(17) 0.0441(10) Uani d 1 . .
    F F19 0.17774(15) 0.2053(4) 0.17564(16) 0.0395(9) Uani d 1 . .
    F F20 0.29175(15) 0.3428(3) 0.20559(13) 0.0261(7) Uani d 1 . .
    N N21 0.57239(19) 0.6076(4) 0.25003(16) 0.0150(9) Uani d 1 . .
    N N22 0.63177(19) 0.4305(4) 0.34616(16) 0.0153(9) Uani d 1 . .
    H H22 0.5882(12) 0.470(5) 0.339(2) 0.015(14) Uiso d 1 . .
    N N23 0.5165(2) 0.2459(4) 0.30937(16) 0.0159(9) Uani d 1 . .
    N N24 0.4668(2) 0.4152(5) 0.21131(16) 0.0163(9) Uani d 1 . .
    H H24 0.492(2) 0.442(6) 0.2476(10) 0.032(17) Uiso d 1 . .
    C C1 0.4597(2) 0.4950(6) 0.16626(19) 0.0154(10) Uani d 1 . .
    C C2 0.4854(2) 0.6308(5) 0.1660(2) 0.0170(10) Uani d 1 . .
    C C3 0.5348(2) 0.6877(5) 0.2093(2) 0.0164(10) Uani d 1 . .
    C C4 0.5587(2) 0.8328(5) 0.21547(19) 0.0147(10) Uani d 1 . .
    C C5 0.6130(2) 0.8340(5) 0.2584(2) 0.0150(10) Uani d 1 . .
    C C6 0.6230(2) 0.6905(5) 0.27870(19) 0.0148(10) Uani d 1 . .
    C C7 0.6794(2) 0.6364(5) 0.31605(19) 0.0149(10) Uani d 1 . .
    C C8 0.6838(2) 0.5035(5) 0.33991(19) 0.0154(10) Uani d 1 . .
    C C9 0.7404(2) 0.4180(5) 0.36414(19) 0.0143(10) Uani d 1 . .
    C C10 0.7210(2) 0.3030(5) 0.3861(2) 0.0154(10) Uani d 1 . .
    C C11 0.6514(2) 0.3098(5) 0.37521(19) 0.0158(10) Uani d 1 . .
    C C12 0.6088(3) 0.2197(5) 0.3909(2) 0.0181(11) Uani d 1 . .
    C C12A 0.6362(3) 0.1253(6) 0.4380(2) 0.0225(9) Uani d 0.252(18) B 2
    C C12F 0.6624(10) 0.1997(13) 0.4855(4) 0.0246(15) Uani d 0.252(18) B 2
    C C12E 0.6914(12) 0.129(3) 0.5333(3) 0.0259(16) Uani d 0.252(18) B 2
    C C12D 0.6943(11) -0.017(3) 0.5336(6) 0.0258(16) Uani d 0.252(18) B 2
    C C12C 0.6680(13) -0.0913(13) 0.4861(9) 0.0250(16) Uani d 0.252(18) B 2
    C C12B 0.6390(10) -0.0202(6) 0.4383(6) 0.0234(15) Uani d 0.252(18) B 2
    C C13 0.5419(3) 0.2086(5) 0.3621(2) 0.0176(10) Uani d 1 . .
    C C14 0.4905(2) 0.1467(6) 0.38137(18) 0.0166(10) Uani d 1 . .
    C C15 0.4364(2) 0.1415(6) 0.3390(2) 0.0190(11) Uani d 1 . .
    C C16 0.4536(2) 0.2014(5) 0.29310(19) 0.0145(10) Uani d 1 . .
    C C17 0.4142(2) 0.2103(5) 0.2392(2) 0.0151(10) Uani d 1 . .
    C C18 0.4276(2) 0.2986(5) 0.2003(2) 0.0159(10) Uani d 1 . .
    C C19 0.3984(2) 0.2980(5) 0.14292(19) 0.0160(10) Uani d 1 . .
    C C20 0.4176(2) 0.4162(6) 0.12187(19) 0.0175(10) Uani d 1 . .
    C C21B 0.4602(3) 0.7128(6) 0.1155(2) 0.0194(9) Uani d 0.306(17) A 2
    C C22B 0.4009(18) 0.775(4) 0.0944(13) 0.0222(16) Uani d 0.306(17) A 2
    C C23B 0.3830(13) 0.846(3) 0.0440(11) 0.0258(16) Uani d 0.306(17) A 2
    C C24B 0.4304(15) 0.854(3) 0.0173(9) 0.0268(16) Uani d 0.306(17) A 2
    C C25B 0.4895(12) 0.802(3) 0.0375(11) 0.0259(16) Uani d 0.306(17) A 2
    C C26B 0.5064(16) 0.729(4) 0.0845(15) 0.0226(15) Uani d 0.306(17) A 2
    C C71 0.7412(2) 0.7171(5) 0.3271(2) 0.0149(10) Uani d 1 . .
    C C72 0.7695(2) 0.7413(5) 0.28649(19) 0.0159(10) Uani d 1 . .
    C C73 0.8303(2) 0.8037(5) 0.2964(2) 0.0175(10) Uani d 1 . .
    C C74 0.8631(2) 0.8463(5) 0.3483(2) 0.0195(11) Uani d 1 . .
    C C75 0.8353(2) 0.8286(5) 0.3890(2) 0.0176(10) Uani d 1 . .
    C C76 0.7754(2) 0.7640(5) 0.3785(2) 0.0177(10) Uani d 1 . .
    C C171 0.3519(2) 0.1309(6) 0.22187(19) 0.0165(10) Uani d 1 . .
    C C172 0.3489(3) -0.0143(6) 0.2218(2) 0.0210(11) Uani d 1 . .
    C C173 0.2904(3) -0.0867(6) 0.2065(2) 0.0271(13) Uani d 1 . .
    C C174 0.2327(3) -0.0110(7) 0.1905(3) 0.0315(14) Uani d 1 . .
    C C175 0.2339(3) 0.1325(6) 0.1905(2) 0.0252(12) Uani d 1 . .
    C C176 0.2929(3) 0.2012(6) 0.2059(2) 0.0207(11) Uani d 1 . .
    F F1A 0.3574(5) 0.7361(10) 0.1329(4) 0.0236(17) Uani d 0.694(17) A 1
    F F2A 0.3068(4) 0.8801(10) 0.0399(4) 0.0346(19) Uani d 0.694(17) A 1
    F F3A 0.3808(5) 0.9315(9) -0.0262(3) 0.0399(19) Uani d 0.694(17) A 1
    F F4A 0.5055(5) 0.8370(9) 0.0000(3) 0.0370(17) Uani d 0.694(17) A 1
    F F5A 0.5569(6) 0.6956(12) 0.0924(4) 0.0267(18) Uani d 0.694(17) A 1
    F F11A 0.6002(5) -0.0773(12) 0.3832(4) 0.0261(16) Uani d 0.748(18) B 1
    F F12A 0.6504(4) -0.2514(7) 0.4669(4) 0.0321(15) Uani d 0.748(18) B 1
    F F13A 0.7155(4) -0.1454(10) 0.5655(3) 0.0349(16) Uani d 0.748(18) B 1
    F F14A 0.7237(4) 0.1351(10) 0.5815(3) 0.0362(16) Uani d 0.748(18) B 1
    F F15A 0.6742(4) 0.3116(9) 0.4979(4) 0.0303(16) Uani d 0.748(18) B 1
    O O25 0.5156(2) 0.5565(5) 0.3555(2) 0.0452(12) Uani d 1 . .
    C C26 0.4822(3) 0.6868(7) 0.3386(3) 0.0428(17) Uani d 1 . .
    H H26A 0.440036 0.670382 0.310628 0.051 Uiso calc 1 . .
    H H26B 0.508874 0.750268 0.323698 0.051 Uiso calc 1 . .
    C C27 0.4714(3) 0.7495(8) 0.3890(3) 0.0485(19) Uani d 1 . .
    H H27A 0.431987 0.809281 0.379803 0.058 Uiso calc 1 . .
    H H27B 0.509394 0.805839 0.409327 0.058 Uiso calc 1 . .
    C C28 0.4628(4) 0.6212(8) 0.4209(3) 0.0492(19) Uani d 1 . .
    H H28A 0.476700 0.640698 0.460102 0.059 Uiso calc 1 . .
    H H28B 0.417027 0.588821 0.409734 0.059 Uiso calc 1 . .
    C C29 0.5061(5) 0.5173(9) 0.4068(4) 0.073(3) Uani d 1 . .
    H H29A 0.548620 0.514797 0.435283 0.088 Uiso calc 1 . .
    H H29B 0.486356 0.422913 0.403966 0.088 Uiso calc 1 . .
    C C21A 0.4602(3) 0.7128(6) 0.1155(2) 0.0194(9) Uani d 0.694(17) A 1
    C C22A 0.3956(8) 0.7599(15) 0.1009(5) 0.0214(15) Uani d 0.694(17) A 1
    C C23A 0.3688(5) 0.8339(11) 0.0536(4) 0.0242(15) Uani d 0.694(17) A 1
    C C24A 0.4061(6) 0.8611(11) 0.0197(4) 0.0271(15) Uani d 0.694(17) A 1
    C C25A 0.4697(6) 0.8157(12) 0.0333(4) 0.0258(14) Uani d 0.694(17) A 1
    C C26A 0.4955(6) 0.7428(16) 0.0809(6) 0.0227(14) Uani d 0.694(17) A 1
    C C121 0.6362(3) 0.1253(6) 0.4380(2) 0.0225(9) Uani d 0.748(18) B 1
    C C122 0.6306(4) -0.0197(8) 0.4319(3) 0.0222(11) Uani d 0.748(18) B 1
    C C123 0.6566(5) -0.1134(9) 0.4740(4) 0.0253(12) Uani d 0.748(18) B 1
    C C124 0.6892(4) -0.0585(11) 0.5241(4) 0.0253(13) Uani d 0.748(18) B 1
    C C125 0.6943(5) 0.0823(12) 0.5328(3) 0.0255(13) Uani d 0.748(18) B 1
    C C126 0.6682(4) 0.1736(10) 0.4902(3) 0.0240(12) Uani d 0.748(18) B 1
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Br1 C4 . 1.876(5) ?
    Br2 C5 . 1.862(5) ?
    Br3 C9 . 1.869(5) ?
    Br4 C10 . 1.863(5) ?
    Br5 C14 . 1.869(5) ?
    Br6 C15 . 1.877(5) ?
    Br7 C19 . 1.870(5) ?
    Br8 C20 . 1.858(5) ?
    F1B C22B . 1.30(4) ?
    F2B C23B . 1.33(3) ?
    F3B C24B . 1.35(3) ?
    F4B C25B . 1.37(3) ?
    F5B C26B . 1.35(3) ?
    F6 C72 . 1.343(5) ?
    F7 C73 . 1.329(6) ?
    F8 C74 . 1.339(6) ?
    F9 C75 . 1.350(5) ?
    F10 C76 . 1.346(6) ?
    F11B C12B . 1.25(3) ?
    F12B C12C . 1.34(2) ?
    F13B C12D . 1.36(2) ?
    F14B C12E . 1.36(3) ?
    F15B C12F . 1.35(3) ?
    F16 C172 . 1.349(6) ?
    F17 C173 . 1.335(7) ?
    F18 C174 . 1.344(6) ?
    F19 C175 . 1.346(6) ?
    F20 C176 . 1.352(6) ?
    N21 C3 . 1.358(6) ?
    N21 C6 . 1.371(6) ?
    N22 H22 . 0.974(10) ?
    N22 C8 . 1.369(6) ?
    N22 C11 . 1.373(6) ?
    N23 C13 . 1.363(6) ?
    N23 C16 . 1.361(6) ?
    N24 H24 . 0.975(10) ?
    N24 C1 . 1.368(6) ?
    N24 C18 . 1.374(6) ?
    C1 C2 . 1.410(7) ?
    C1 C20 . 1.448(7) ?
    C2 C3 . 1.407(7) ?
    C2 C21B . 1.487(7) ?
    C2 C21A . 1.487(7) ?
    C3 C4 . 1.469(7) ?
    C4 C5 . 1.354(7) ?
    C5 C6 . 1.461(7) ?
    C6 C7 . 1.407(7) ?
    C7 C8 . 1.403(7) ?
    C7 C71 . 1.490(7) ?
    C8 C9 . 1.446(7) ?
    C9 C10 . 1.361(7) ?
    C10 C11 . 1.440(7) ?
    C11 C12 . 1.404(7) ?
    C12 C12A . 1.493(7) ?
    C12 C13 . 1.414(7) ?
    C12 C121 . 1.493(7) ?
    C12A C12F . 1.3900 ?
    C12A C12B . 1.3900 ?
    C12F C12E . 1.3900 ?
    C12E C12D . 1.3900 ?
    C12D C12C . 1.3900 ?
    C12C C12B . 1.3900 ?
    C13 C14 . 1.468(7) ?
    C14 C15 . 1.343(7) ?
    C15 C16 . 1.468(7) ?
    C16 C17 . 1.408(7) ?
    C17 C18 . 1.411(7) ?
    C17 C171 . 1.488(7) ?
    C18 C19 . 1.437(7) ?
    C19 C20 . 1.370(7) ?
    C21B C22B . 1.37(4) ?
    C21B C26B . 1.46(4) ?
    C22B C23B . 1.42(3) ?
    C23B C24B . 1.40(3) ?
    C24B C25B . 1.32(3) ?
    C25B C26B . 1.36(4) ?
    C71 C72 . 1.389(7) ?
    C71 C76 . 1.392(7) ?
    C72 C73 . 1.389(7) ?
    C73 C74 . 1.386(7) ?
    C74 C75 . 1.373(8) ?
    C75 C76 . 1.380(7) ?
    C171 C172 . 1.388(7) ?
    C171 C176 . 1.385(7) ?
    C172 C173 . 1.385(7) ?
    C173 C174 . 1.390(9) ?
    C174 C175 . 1.370(9) ?
    C175 C176 . 1.378(7) ?
    F1A C22A . 1.354(15) ?
    F2A C23A . 1.348(12) ?
    F3A C24A . 1.334(12) ?
    F4A C25A . 1.337(13) ?
    F5A C26A . 1.344(15) ?
    F11A C122 . 1.356(12) ?
    F12A C123 . 1.331(11) ?
    F13A C124 . 1.343(9) ?
    F14A C125 . 1.334(11) ?
    F15A C126 . 1.333(11) ?
    O25 C26 . 1.439(8) ?
    O25 C29 . 1.459(9) ?
    C26 H26A . 0.9900 ?
    C26 H26B . 0.9900 ?
    C26 C27 . 1.521(10) ?
    C27 H27A . 0.9900 ?
    C27 H27B . 0.9900 ?
    C27 C28 . 1.522(11) ?
    C28 H28A . 0.9900 ?
    C28 H28B . 0.9900 ?
    C28 C29 . 1.481(10) ?
    C29 H29A . 0.9900 ?
    C29 H29B . 0.9900 ?
    C21A C22A . 1.400(18) ?
    C21A C26A . 1.370(19) ?
    C22A C23A . 1.385(15) ?
    C23A C24A . 1.385(14) ?
    C24A C25A . 1.377(13) ?
    C25A C26A . 1.384(16) ?
    C121 C122 . 1.395(11) ?
    C121 C126 . 1.405(10) ?
    C122 C123 . 1.396(10) ?
    C123 C124 . 1.385(11) ?
    C124 C125 . 1.362(12) ?
    C125 C126 . 1.389(11) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C3 N21 C6 . . 106.8(4) ?
    C8 N22 H22 . . 124(3) ?
    C8 N22 C11 . . 111.4(4) ?
    C11 N22 H22 . . 123(3) ?
    C16 N23 C13 . . 107.0(4) ?
    C1 N24 H24 . . 125(4) ?
    C1 N24 C18 . . 111.7(4) ?
    C18 N24 H24 . . 123(4) ?
    N24 C1 C2 . . 124.9(5) ?
    N24 C1 C20 . . 106.1(4) ?
    C2 C1 C20 . . 128.9(5) ?
    C1 C2 C21B . . 116.6(4) ?
    C1 C2 C21A . . 116.6(4) ?
    C3 C2 C1 . . 123.7(5) ?
    C3 C2 C21B . . 119.6(5) ?
    C3 C2 C21A . . 119.6(5) ?
    N21 C3 C2 . . 122.5(5) ?
    N21 C3 C4 . . 109.8(4) ?
    C2 C3 C4 . . 127.3(5) ?
    C3 C4 Br1 . . 129.5(4) ?
    C5 C4 Br1 . . 123.9(4) ?
    C5 C4 C3 . . 106.6(4) ?
    C4 C5 Br2 . . 124.4(4) ?
    C4 C5 C6 . . 106.7(4) ?
    C6 C5 Br2 . . 128.8(4) ?
    N21 C6 C5 . . 109.7(4) ?
    N21 C6 C7 . . 123.0(5) ?
    C7 C6 C5 . . 126.7(5) ?
    C6 C7 C71 . . 118.7(4) ?
    C8 C7 C6 . . 124.6(5) ?
    C8 C7 C71 . . 116.3(4) ?
    N22 C8 C7 . . 124.3(5) ?
    N22 C8 C9 . . 105.9(4) ?
    C7 C8 C9 . . 129.8(5) ?
    C8 C9 Br3 . . 127.6(4) ?
    C10 C9 Br3 . . 123.6(4) ?
    C10 C9 C8 . . 108.2(4) ?
    C9 C10 Br4 . . 124.1(4) ?
    C9 C10 C11 . . 108.3(4) ?
    C11 C10 Br4 . . 127.2(4) ?
    N22 C11 C10 . . 106.0(4) ?
    N22 C11 C12 . . 123.7(5) ?
    C12 C11 C10 . . 130.3(5) ?
    C11 C12 C12A . . 118.4(5) ?
    C11 C12 C13 . . 122.8(5) ?
    C11 C12 C121 . . 118.4(5) ?
    C13 C12 C12A . . 118.6(5) ?
    C13 C12 C121 . . 118.6(5) ?
    C12F C12A C12 . . 112.2(7) ?
    C12F C12A C12B . . 120.0 ?
    C12B C12A C12 . . 127.8(7) ?
    F15B C12F C12A . . 127.2(14) ?
    F15B C12F C12E . . 112.5(14) ?
    C12E C12F C12A . . 120.0 ?
    F14B C12E C12F . . 125.8(14) ?
    F14B C12E C12D . . 114.2(14) ?
    C12F C12E C12D . . 120.0 ?
    F13B C12D C12E . . 123.0(15) ?
    F13B C12D C12C . . 116.7(15) ?
    C12E C12D C12C . . 120.0 ?
    F12B C12C C12D . . 123.2(14) ?
    F12B C12C C12B . . 116.8(14) ?
    C12B C12C C12D . . 120.0 ?
    F11B C12B C12A . . 116.8(18) ?
    F11B C12B C12C . . 123.2(18) ?
    C12C C12B C12A . . 120.0 ?
    N23 C13 C12 . . 123.4(5) ?
    N23 C13 C14 . . 109.5(4) ?
    C12 C13 C14 . . 126.9(5) ?
    C13 C14 Br5 . . 127.2(4) ?
    C15 C14 Br5 . . 124.8(4) ?
    C15 C14 C13 . . 106.9(4) ?
    C14 C15 Br6 . . 123.5(4) ?
    C14 C15 C16 . . 106.6(4) ?
    C16 C15 Br6 . . 129.7(4) ?
    N23 C16 C15 . . 109.8(4) ?
    N23 C16 C17 . . 122.5(4) ?
    C17 C16 C15 . . 127.7(4) ?
    C16 C17 C18 . . 123.9(5) ?
    C16 C17 C171 . . 119.4(4) ?
    C18 C17 C171 . . 116.6(4) ?
    N24 C18 C17 . . 125.5(5) ?
    N24 C18 C19 . . 105.6(4) ?
    C17 C18 C19 . . 128.5(5) ?
    C18 C19 Br7 . . 127.7(4) ?
    C20 C19 Br7 . . 123.0(4) ?
    C20 C19 C18 . . 108.8(4) ?
    C1 C20 Br8 . . 129.1(4) ?
    C19 C20 Br8 . . 123.0(4) ?
    C19 C20 C1 . . 107.5(4) ?
    C22B C21B C2 . . 129.4(13) ?
    C22B C21B C26B . . 116.1(17) ?
    C26B C21B C2 . . 114.5(12) ?
    F1B C22B C21B . . 116(2) ?
    F1B C22B C23B . . 121(3) ?
    C21B C22B C23B . . 123(3) ?
    F2B C23B C22B . . 116(2) ?
    F2B C23B C24B . . 128(2) ?
    C24B C23B C22B . . 116(2) ?
    F3B C24B C23B . . 112(2) ?
    C25B C24B F3B . . 125(2) ?
    C25B C24B C23B . . 123(2) ?
    C24B C25B F4B . . 117(2) ?
    C24B C25B C26B . . 121(3) ?
    C26B C25B F4B . . 122(2) ?
    F5B C26B C21B . . 120(3) ?
    F5B C26B C25B . . 119(3) ?
    C25B C26B C21B . . 120(2) ?
    C72 C71 C7 . . 120.6(4) ?
    C72 C71 C76 . . 116.8(5) ?
    C76 C71 C7 . . 122.5(5) ?
    F6 C72 C71 . . 119.8(4) ?
    F6 C72 C73 . . 117.9(4) ?
    C73 C72 C71 . . 122.3(5) ?
    F7 C73 C72 . . 120.9(5) ?
    F7 C73 C74 . . 120.2(5) ?
    C74 C73 C72 . . 118.9(5) ?
    F8 C74 C73 . . 119.7(5) ?
    F8 C74 C75 . . 120.2(5) ?
    C75 C74 C73 . . 120.2(5) ?
    F9 C75 C74 . . 119.8(4) ?
    F9 C75 C76 . . 120.2(5) ?
    C74 C75 C76 . . 119.9(5) ?
    F10 C76 C71 . . 120.0(5) ?
    F10 C76 C75 . . 118.2(4) ?
    C75 C76 C71 . . 121.9(5) ?
    C172 C171 C17 . . 123.1(5) ?
    C176 C171 C17 . . 120.4(5) ?
    C176 C171 C172 . . 116.5(5) ?
    F16 C172 C171 . . 119.5(5) ?
    F16 C172 C173 . . 118.0(5) ?
    C173 C172 C171 . . 122.4(5) ?
    F17 C173 C172 . . 121.3(5) ?
    F17 C173 C174 . . 120.0(5) ?
    C172 C173 C174 . . 118.7(5) ?
    F18 C174 C173 . . 119.8(6) ?
    F18 C174 C175 . . 119.9(6) ?
    C175 C174 C173 . . 120.3(5) ?
    F19 C175 C174 . . 120.0(5) ?
    F19 C175 C176 . . 120.5(5) ?
    C174 C175 C176 . . 119.5(5) ?
    F20 C176 C171 . . 120.0(5) ?
    F20 C176 C175 . . 117.4(5) ?
    C175 C176 C171 . . 122.6(5) ?
    C26 O25 C29 . . 107.9(5) ?
    O25 C26 H26A . . 110.6 ?
    O25 C26 H26B . . 110.6 ?
    O25 C26 C27 . . 105.5(6) ?
    H26A C26 H26B . . 108.8 ?
    C27 C26 H26A . . 110.6 ?
    C27 C26 H26B . . 110.6 ?
    C26 C27 H27A . . 111.1 ?
    C26 C27 H27B . . 111.1 ?
    C26 C27 C28 . . 103.3(6) ?
    H27A C27 H27B . . 109.1 ?
    C28 C27 H27A . . 111.1 ?
    C28 C27 H27B . . 111.1 ?
    C27 C28 H28A . . 111.3 ?
    C27 C28 H28B . . 111.3 ?
    H28A C28 H28B . . 109.2 ?
    C29 C28 C27 . . 102.4(6) ?
    C29 C28 H28A . . 111.3 ?
    C29 C28 H28B . . 111.3 ?
    O25 C29 C28 . . 109.1(6) ?
    O25 C29 H29A . . 109.9 ?
    O25 C29 H29B . . 109.9 ?
    C28 C29 H29A . . 109.9 ?
    C28 C29 H29B . . 109.9 ?
    H29A C29 H29B . . 108.3 ?
    C22A C21A C2 . . 118.6(6) ?
    C26A C21A C2 . . 124.3(6) ?
    C26A C21A C22A . . 117.1(7) ?
    F1A C22A C21A . . 121.1(9) ?
    F1A C22A C23A . . 117.6(13) ?
    C23A C22A C21A . . 121.3(10) ?
    F2A C23A C22A . . 121.3(10) ?
    F2A C23A C24A . . 119.1(8) ?
    C24A C23A C22A . . 119.7(10) ?
    F3A C24A C23A . . 120.4(9) ?
    F3A C24A C25A . . 119.7(10) ?
    C25A C24A C23A . . 119.9(9) ?
    F4A C25A C24A . . 120.5(10) ?
    F4A C25A C26A . . 120.1(10) ?
    C24A C25A C26A . . 119.4(10) ?
    F5A C26A C21A . . 119.1(10) ?
    F5A C26A C25A . . 118.1(13) ?
    C21A C26A C25A . . 122.7(10) ?
    C122 C121 C12 . . 120.3(6) ?
    C122 C121 C126 . . 115.9(6) ?
    C126 C121 C12 . . 123.7(6) ?
    F11A C122 C121 . . 120.7(8) ?
    F11A C122 C123 . . 116.2(8) ?
    C121 C122 C123 . . 123.1(8) ?
    F12A C123 C122 . . 121.7(8) ?
    F12A C123 C124 . . 120.4(7) ?
    C124 C123 C122 . . 117.9(8) ?
    F13A C124 C123 . . 119.6(8) ?
    F13A C124 C125 . . 118.9(8) ?
    C125 C124 C123 . . 121.5(7) ?
    F14A C125 C124 . . 121.5(7) ?
    F14A C125 C126 . . 118.9(8) ?
    C124 C125 C126 . . 119.6(7) ?
    F15A C126 C121 . . 117.8(7) ?
    F15A C126 C125 . . 120.1(8) ?
    C125 C126 C121 . . 122.0(8) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Br1 C4 C5 Br2 . . . . 1.5(7) ?
    Br1 C4 C5 C6 . . . . 177.4(3) ?
    Br2 C5 C6 N21 . . . . 171.6(4) ?
    Br2 C5 C6 C7 . . . . -17.4(8) ?
    Br3 C9 C10 Br4 . . . . 3.2(6) ?
    Br3 C9 C10 C11 . . . . -170.2(3) ?
    Br4 C10 C11 N22 . . . . -172.6(4) ?
    Br4 C10 C11 C12 . . . . 9.5(8) ?
    Br5 C14 C15 Br6 . . . . -6.7(7) ?
    Br5 C14 C15 C16 . . . . 168.6(4) ?
    Br6 C15 C16 N23 . . . . 172.5(4) ?
    Br6 C15 C16 C17 . . . . -9.6(8) ?
    Br7 C19 C20 Br8 . . . . 1.0(6) ?
    Br7 C19 C20 C1 . . . . -172.6(4) ?
    F1B C22B C23B F2B . . . . -2(4) ?
    F1B C22B C23B C24B . . . . -179(3) ?
    F2B C23B C24B F3B . . . . 3(4) ?
    F2B C23B C24B C25B . . . . -179(3) ?
    F3B C24B C25B F4B . . . . 0(4) ?
    F3B C24B C25B C26B . . . . -178(3) ?
    F4B C25B C26B F5B . . . . 1(4) ?
    F4B C25B C26B C21B . . . . 180(2) ?
    F6 C72 C73 F7 . . . . -0.8(7) ?
    F6 C72 C73 C74 . . . . -179.6(4) ?
    F7 C73 C74 F8 . . . . -0.5(7) ?
    F7 C73 C74 C75 . . . . -179.8(5) ?
    F8 C74 C75 F9 . . . . 2.5(8) ?
    F8 C74 C75 C76 . . . . -177.2(5) ?
    F9 C75 C76 F10 . . . . -0.8(7) ?
    F9 C75 C76 C71 . . . . 179.4(5) ?
    F12B C12C C12B F11B . . . . 1(2) ?
    F12B C12C C12B C12A . . . . -179(2) ?
    F13B C12D C12C F12B . . . . 5(3) ?
    F13B C12D C12C C12B . . . . -173.8(19) ?
    F14B C12E C12D F13B . . . . -10(3) ?
    F14B C12E C12D C12C . . . . 177(2) ?
    F15B C12F C12E F14B . . . . -2(2) ?
    F15B C12F C12E C12D . . . . 175(2) ?
    F16 C172 C173 F17 . . . . -0.4(8) ?
    F16 C172 C173 C174 . . . . 179.2(5) ?
    F17 C173 C174 F18 . . . . 0.4(9) ?
    F17 C173 C174 C175 . . . . 179.1(6) ?
    F18 C174 C175 F19 . . . . -0.4(9) ?
    F18 C174 C175 C176 . . . . 179.2(5) ?
    F19 C175 C176 F20 . . . . 0.1(8) ?
    F19 C175 C176 C171 . . . . 179.5(5) ?
    N21 C3 C4 Br1 . . . . -173.3(4) ?
    N21 C3 C4 C5 . . . . 3.7(6) ?
    N21 C6 C7 C8 . . . . -19.1(8) ?
    N21 C6 C7 C71 . . . . 153.7(5) ?
    N22 C8 C9 Br3 . . . . 168.2(4) ?
    N22 C8 C9 C10 . . . . -3.2(5) ?
    N22 C11 C12 C12A . . . . -157.2(5) ?
    N22 C11 C12 C13 . . . . 26.5(8) ?
    N22 C11 C12 C121 . . . . -157.2(5) ?
    N23 C13 C14 Br5 . . . . -165.5(4) ?
    N23 C13 C14 C15 . . . . 3.2(6) ?
    N23 C16 C17 C18 . . . . -18.8(8) ?
    N23 C16 C17 C171 . . . . 165.9(5) ?
    N24 C1 C2 C3 . . . . 16.8(8) ?
    N24 C1 C2 C21B . . . . -166.5(5) ?
    N24 C1 C2 C21A . . . . -166.5(5) ?
    N24 C1 C20 Br8 . . . . -169.3(4) ?
    N24 C1 C20 C19 . . . . 3.8(6) ?
    N24 C18 C19 Br7 . . . . 168.5(4) ?
    N24 C18 C19 C20 . . . . -3.4(6) ?
    C1 N24 C18 C17 . . . . -167.2(5) ?
    C1 N24 C18 C19 . . . . 6.0(6) ?
    C1 C2 C3 N21 . . . . 15.3(8) ?
    C1 C2 C3 C4 . . . . -171.6(5) ?
    C1 C2 C21B C22B . . . . 73(2) ?
    C1 C2 C21B C26B . . . . -107.6(17) ?
    C1 C2 C21A C22A . . . . 69.4(9) ?
    C1 C2 C21A C26A . . . . -108.8(10) ?
    C2 C1 C20 Br8 . . . . 15.1(8) ?
    C2 C1 C20 C19 . . . . -171.9(5) ?
    C2 C3 C4 Br1 . . . . 12.9(8) ?
    C2 C3 C4 C5 . . . . -170.1(5) ?
    C2 C21B C22B F1B . . . . 0(4) ?
    C2 C21B C22B C23B . . . . -177.5(18) ?
    C2 C21B C26B F5B . . . . -1(4) ?
    C2 C21B C26B C25B . . . . 180(2) ?
    C2 C21A C22A F1A . . . . 2.4(16) ?
    C2 C21A C22A C23A . . . . -178.5(9) ?
    C2 C21A C26A F5A . . . . 0.4(17) ?
    C2 C21A C26A C25A . . . . 177.9(10) ?
    C3 N21 C6 C5 . . . . 6.2(5) ?
    C3 N21 C6 C7 . . . . -165.2(5) ?
    C3 C2 C21B C22B . . . . -110(2) ?
    C3 C2 C21B C26B . . . . 69.2(17) ?
    C3 C2 C21A C22A . . . . -113.8(9) ?
    C3 C2 C21A C26A . . . . 68.0(11) ?
    C3 C4 C5 Br2 . . . . -175.6(4) ?
    C3 C4 C5 C6 . . . . 0.2(6) ?
    C4 C5 C6 N21 . . . . -4.0(6) ?
    C4 C5 C6 C7 . . . . 167.1(5) ?
    C5 C6 C7 C8 . . . . 170.9(5) ?
    C5 C6 C7 C71 . . . . -16.2(8) ?
    C6 N21 C3 C2 . . . . 168.1(5) ?
    C6 N21 C3 C4 . . . . -6.1(6) ?
    C6 C7 C8 N22 . . . . -24.6(8) ?
    C6 C7 C8 C9 . . . . 157.9(5) ?
    C6 C7 C71 C72 . . . . -62.6(7) ?
    C6 C7 C71 C76 . . . . 121.4(5) ?
    C7 C8 C9 Br3 . . . . -14.0(8) ?
    C7 C8 C9 C10 . . . . 174.6(5) ?
    C7 C71 C72 F6 . . . . 4.6(7) ?
    C7 C71 C72 C73 . . . . -173.4(5) ?
    C7 C71 C76 F10 . . . . -5.2(7) ?
    C7 C71 C76 C75 . . . . 174.6(5) ?
    C8 N22 C11 C10 . . . . -2.7(6) ?
    C8 N22 C11 C12 . . . . 175.5(5) ?
    C8 C7 C71 C72 . . . . 110.8(5) ?
    C8 C7 C71 C76 . . . . -65.1(6) ?
    C8 C9 C10 Br4 . . . . 175.0(4) ?
    C8 C9 C10 C11 . . . . 1.7(6) ?
    C9 C10 C11 N22 . . . . 0.5(6) ?
    C9 C10 C11 C12 . . . . -177.5(5) ?
    C10 C11 C12 C12A . . . . 20.4(8) ?
    C10 C11 C12 C13 . . . . -155.8(5) ?
    C10 C11 C12 C121 . . . . 20.4(8) ?
    C11 N22 C8 C7 . . . . -174.3(5) ?
    C11 N22 C8 C9 . . . . 3.6(5) ?
    C11 C12 C12A C12F . . . . 63.7(11) ?
    C11 C12 C12A C12B . . . . -114.7(12) ?
    C11 C12 C13 N23 . . . . 21.8(8) ?
    C11 C12 C13 C14 . . . . -163.6(5) ?
    C11 C12 C121 C122 . . . . -119.7(7) ?
    C11 C12 C121 C126 . . . . 60.7(9) ?
    C12 C12A C12F F15B . . . . 8(3) ?
    C12 C12A C12F C12E . . . . -178.5(7) ?
    C12 C12A C12B F11B . . . . -2(3) ?
    C12 C12A C12B C12C . . . . 178.3(8) ?
    C12 C13 C14 Br5 . . . . 19.3(8) ?
    C12 C13 C14 C15 . . . . -172.1(5) ?
    C12 C121 C122 F11A . . . . 0.0(12) ?
    C12 C121 C122 C123 . . . . 178.3(6) ?
    C12 C121 C126 F15A . . . . 0.0(12) ?
    C12 C121 C126 C125 . . . . -178.6(6) ?
    C12A C12 C13 N23 . . . . -154.4(5) ?
    C12A C12 C13 C14 . . . . 20.2(8) ?
    C12A C12F C12E F14B . . . . -177(3) ?
    C12A C12F C12E C12D . . . . 0.0 ?
    C12F C12A C12B F11B . . . . -180(2) ?
    C12F C12A C12B C12C . . . . 0.0 ?
    C12F C12E C12D F13B . . . . 173(2) ?
    C12F C12E C12D C12C . . . . 0.0 ?
    C12E C12D C12C F12B . . . . 179(3) ?
    C12E C12D C12C C12B . . . . 0.0 ?
    C12D C12C C12B F11B . . . . 180(3) ?
    C12D C12C C12B C12A . . . . 0.0 ?
    C12B C12A C12F F15B . . . . -174(3) ?
    C12B C12A C12F C12E . . . . 0.0 ?
    C13 N23 C16 C15 . . . . 4.3(6) ?
    C13 N23 C16 C17 . . . . -173.7(5) ?
    C13 C12 C12A C12F . . . . -120.0(10) ?
    C13 C12 C12A C12B . . . . 61.6(13) ?
    C13 C12 C121 C122 . . . . 56.6(9) ?
    C13 C12 C121 C126 . . . . -122.9(7) ?
    C13 C14 C15 Br6 . . . . -175.7(4) ?
    C13 C14 C15 C16 . . . . -0.5(6) ?
    C14 C15 C16 N23 . . . . -2.4(6) ?
    C14 C15 C16 C17 . . . . 175.6(5) ?
    C15 C16 C17 C18 . . . . 163.5(5) ?
    C15 C16 C17 C171 . . . . -11.8(8) ?
    C16 N23 C13 C12 . . . . 170.8(5) ?
    C16 N23 C13 C14 . . . . -4.6(6) ?
    C16 C17 C18 N24 . . . . -20.9(8) ?
    C16 C17 C18 C19 . . . . 167.4(5) ?
    C16 C17 C171 C172 . . . . -64.6(7) ?
    C16 C17 C171 C176 . . . . 113.9(6) ?
    C17 C18 C19 Br7 . . . . -18.5(8) ?
    C17 C18 C19 C20 . . . . 169.5(5) ?
    C17 C171 C172 F16 . . . . -0.3(8) ?
    C17 C171 C172 C173 . . . . 178.8(5) ?
    C17 C171 C176 F20 . . . . 0.5(8) ?
    C17 C171 C176 C175 . . . . -178.8(5) ?
    C18 N24 C1 C2 . . . . 169.7(5) ?
    C18 N24 C1 C20 . . . . -6.1(6) ?
    C18 C17 C171 C172 . . . . 119.7(6) ?
    C18 C17 C171 C176 . . . . -61.8(7) ?
    C18 C19 C20 Br8 . . . . 173.3(4) ?
    C18 C19 C20 C1 . . . . -0.2(6) ?
    C20 C1 C2 C3 . . . . -168.4(5) ?
    C20 C1 C2 C21B . . . . 8.4(8) ?
    C20 C1 C2 C21A . . . . 8.4(8) ?
    C21B C2 C3 N21 . . . . -161.3(5) ?
    C21B C2 C3 C4 . . . . 11.7(8) ?
    C21B C22B C23B F2B . . . . 175(3) ?
    C21B C22B C23B C24B . . . . -2(4) ?
    C22B C21B C26B F5B . . . . 178(3) ?
    C22B C21B C26B C25B . . . . -1(4) ?
    C22B C23B C24B F3B . . . . -180(2) ?
    C22B C23B C24B C25B . . . . -2(4) ?
    C23B C24B C25B F4B . . . . -178(2) ?
    C23B C24B C25B C26B . . . . 4(4) ?
    C24B C25B C26B F5B . . . . 178(3) ?
    C24B C25B C26B C21B . . . . -3(4) ?
    C26B C21B C22B F1B . . . . -180(3) ?
    C26B C21B C22B C23B . . . . 3(4) ?
    C71 C7 C8 N22 . . . . 162.3(5) ?
    C71 C7 C8 C9 . . . . -15.1(8) ?
    C71 C72 C73 F7 . . . . 177.3(5) ?
    C71 C72 C73 C74 . . . . -1.6(8) ?
    C72 C71 C76 F10 . . . . 178.7(4) ?
    C72 C71 C76 C75 . . . . -1.5(7) ?
    C72 C73 C74 F8 . . . . 178.4(5) ?
    C72 C73 C74 C75 . . . . -0.9(8) ?
    C73 C74 C75 F9 . . . . -178.2(5) ?
    C73 C74 C75 C76 . . . . 2.1(8) ?
    C74 C75 C76 F10 . . . . 178.9(5) ?
    C74 C75 C76 C71 . . . . -0.9(8) ?
    C76 C71 C72 F6 . . . . -179.2(4) ?
    C76 C71 C72 C73 . . . . 2.8(7) ?
    C171 C17 C18 N24 . . . . 154.5(5) ?
    C171 C17 C18 C19 . . . . -17.1(8) ?
    C171 C172 C173 F17 . . . . -179.5(5) ?
    C171 C172 C173 C174 . . . . 0.1(9) ?
    C172 C171 C176 F20 . . . . 179.1(5) ?
    C172 C171 C176 C175 . . . . -0.2(8) ?
    C172 C173 C174 F18 . . . . -179.2(5) ?
    C172 C173 C174 C175 . . . . -0.5(9) ?
    C173 C174 C175 F19 . . . . -179.1(5) ?
    C173 C174 C175 C176 . . . . 0.6(10) ?
    C174 C175 C176 F20 . . . . -179.5(5) ?
    C174 C175 C176 C171 . . . . -0.2(9) ?
    C176 C171 C172 F16 . . . . -178.8(4) ?
    C176 C171 C172 C173 . . . . 0.2(8) ?
    F1A C22A C23A F2A . . . . -0.3(17) ?
    F1A C22A C23A C24A . . . . 179.8(10) ?
    F2A C23A C24A F3A . . . . -0.3(14) ?
    F2A C23A C24A C25A . . . . 179.5(10) ?
    F3A C24A C25A F4A . . . . -2.5(15) ?
    F3A C24A C25A C26A . . . . 180.0(11) ?
    F4A C25A C26A F5A . . . . 0.3(19) ?
    F4A C25A C26A C21A . . . . -177.2(11) ?
    F11A C122 C123 F12A . . . . -1.5(12) ?
    F11A C122 C123 C124 . . . . 178.6(9) ?
    F12A C123 C124 F13A . . . . 0.9(12) ?
    F12A C123 C124 C125 . . . . -177.8(9) ?
    F13A C124 C125 F14A . . . . -1.1(13) ?
    F13A C124 C125 C126 . . . . 179.0(8) ?
    F14A C125 C126 F15A . . . . 1.8(12) ?
    F14A C125 C126 C121 . . . . -179.6(9) ?
    O25 C26 C27 C28 . . . . -32.3(7) ?
    C26 O25 C29 C28 . . . . 3.1(10) ?
    C26 C27 C28 C29 . . . . 33.1(8) ?
    C27 C28 C29 O25 . . . . -23.0(10) ?
    C29 O25 C26 C27 . . . . 18.4(8) ?
    C21A C2 C3 N21 . . . . -161.3(5) ?
    C21A C2 C3 C4 . . . . 11.7(8) ?
    C21A C22A C23A F2A . . . . -179.5(10) ?
    C21A C22A C23A C24A . . . . 0.6(17) ?
    C22A C21A C26A F5A . . . . -177.8(12) ?
    C22A C21A C26A C25A . . . . -0.3(18) ?
    C22A C23A C24A F3A . . . . 179.6(10) ?
    C22A C23A C24A C25A . . . . -0.6(15) ?
    C23A C24A C25A F4A . . . . 177.7(10) ?
    C23A C24A C25A C26A . . . . 0.2(16) ?
    C24A C25A C26A F5A . . . . 177.8(11) ?
    C24A C25A C26A C21A . . . . 0.3(19) ?
    C26A C21A C22A F1A . . . . -179.3(12) ?
    C26A C21A C22A C23A . . . . -0.2(17) ?
    C121 C12 C13 N23 . . . . -154.4(5) ?
    C121 C12 C13 C14 . . . . 20.2(8) ?
    C121 C122 C123 F12A . . . . -180.0(9) ?
    C121 C122 C123 C124 . . . . 0.2(11) ?
    C122 C121 C126 F15A . . . . -179.5(9) ?
    C122 C121 C126 C125 . . . . 1.8(11) ?
    C122 C123 C124 F13A . . . . -179.3(8) ?
    C122 C123 C124 C125 . . . . 2.0(12) ?
    C123 C124 C125 F14A . . . . 177.6(9) ?
    C123 C124 C125 C126 . . . . -2.3(12) ?
    C124 C125 C126 F15A . . . . -178.3(9) ?
    C124 C125 C126 C121 . . . . 0.3(12) ?
    C126 C121 C122 F11A . . . . 179.6(9) ?
    C126 C121 C122 C123 . . . . -2.1(11) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N22 H22 O25 . 0.974(10) 1.92(2) 2.849(6) 158(5) yes
_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.
;
_shelx_estimated_absorpt_T_min     0.174
_shelx_estimated_absorpt_T_max     0.596
