# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2018_10_17_1_B
_database_code_depnum_ccdc_archive 'CCDC 1936455'
loop_
_audit_author_name
_audit_author_address
'Keisuke Asano'
;Kyoto University
Japan
;
_audit_update_record             
;
2019-06-25 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C19 H12 Br3 N O'
_chemical_formula_moiety         'C19 H12 Br3 N O'
_chemical_formula_weight         510.02
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3302(14)
_cell_length_b                   7.9001(9)
_cell_length_c                   18.630(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.052(7)
_cell_angle_gamma                90.0000
_cell_volume                     1804.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10727
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984.00
_exptl_absorpt_coefficient_mu    6.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_T_max  0.546

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            13812
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7729
_reflns_number_gt                4766
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1047
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7729
_refine_ls_number_parameters     433
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3336 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.020(15)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.28737(6) 0.67321(12) 0.50560(4) 0.0618(3) Uani 1.0 2 d . . .
Br2 Br 0.77917(7) 0.34767(11) 0.71823(4) 0.0569(3) Uani 1.0 2 d . . .
Br3 Br 1.18903(8) 0.50738(12) 0.78671(5) 0.0680(3) Uani 1.0 2 d . . .
Br4 Br 1.61393(7) 0.73474(12) 0.73777(5) 0.0693(3) Uani 1.0 2 d . . .
Br5 Br 0.71121(7) 0.15896(13) 1.00284(4) 0.0702(3) Uani 1.0 2 d . . .
Br6 Br 0.36519(7) 0.11542(13) 0.77600(5) 0.0715(3) Uani 1.0 2 d . . .
O28 O 1.5113(4) 0.7309(8) 0.5841(3) 0.0526(14) Uani 1.0 2 d . . .
O36 O 0.5365(5) 0.2741(8) 0.6927(3) 0.0632(16) Uani 1.0 2 d . . .
N53 N 1.2489(6) 0.1763(11) 0.5799(4) 0.072(3) Uani 1.0 2 d . . .
N54 N 0.7273(7) 0.6653(12) 0.9285(5) 0.080(3) Uani 1.0 2 d . . .
C7 C 1.2927(6) 0.5838(11) 0.7242(4) 0.046(2) Uani 1.0 2 d . . .
C8 C 0.6853(6) 0.2679(10) 0.7849(4) 0.0403(19) Uani 1.0 2 d . . .
C9 C 1.3318(6) 0.6451(11) 0.6058(4) 0.0442(19) Uani 1.0 2 d . . .
C10 C 1.0595(7) 0.6956(11) 0.6292(4) 0.043(2) Uani 1.0 2 d . . .
C11 C 0.6552(6) 0.1837(10) 0.9038(4) 0.0431(19) Uani 1.0 2 d . . .
C12 C 0.8733(7) 0.4400(12) 0.9112(4) 0.050(3) Uani 1.0 2 d . . .
C13 C 0.9251(6) 0.1604(12) 0.8758(4) 0.045(2) Uani 1.0 2 d . . .
C14 C 0.9198(7) 0.5042(13) 0.5716(4) 0.055(3) Uani 1.0 2 d . . .
C15 C 1.1868(7) 0.2818(12) 0.5859(5) 0.052(3) Uani 1.0 2 d . . .
C16 C 0.8431(6) 0.2823(11) 0.8818(4) 0.040(2) Uani 1.0 2 d . . .
C17 C 1.3987(6) 0.6211(10) 0.7540(4) 0.0452(19) Uani 1.0 2 d . . .
C18 C 1.1070(7) 0.4138(11) 0.5924(5) 0.048(3) Uani 1.0 2 d . . .
C19 C 0.5127(6) 0.1674(11) 0.8116(5) 0.048(2) Uani 1.0 2 d . . .
C20 C 1.0860(7) 0.8541(13) 0.6576(5) 0.057(3) Uani 1.0 2 d . . .
C21 C 0.9483(7) 0.6623(11) 0.6027(5) 0.049(2) Uani 1.0 2 d . . .
C23 C 1.4703(6) 0.6720(11) 0.7041(4) 0.0445(19) Uani 1.0 2 d . . .
C25 C 0.5774(7) 0.2305(11) 0.7620(4) 0.0432(19) Uani 1.0 2 d . . .
C26 C 0.8986(8) 0.9411(14) 0.6401(5) 0.070(3) Uani 1.0 2 d . . .
C27 C 1.0601(7) 0.3566(15) 0.9291(5) 0.064(3) Uani 1.0 2 d . . .
C29 C 1.1391(7) 0.5650(12) 0.6220(4) 0.048(3) Uani 1.0 2 d . . .
C30 C 0.7270(6) 0.2462(11) 0.8579(4) 0.0400(18) Uani 1.0 2 d . . .
C32 C 0.9958(7) 0.3819(13) 0.5647(5) 0.060(3) Uani 1.0 2 d . . .
C33 C 1.4384(6) 0.6844(11) 0.6307(4) 0.0409(18) Uani 1.0 2 d . . .
C35 C 0.9806(9) -0.1197(15) 0.8402(5) 0.072(3) Uani 1.0 2 d . . .
C37 C 1.0077(9) 0.9738(12) 0.6643(5) 0.067(3) Uani 1.0 2 d . . .
C38 C 1.1150(8) 0.0755(15) 0.8911(5) 0.064(3) Uani 1.0 2 d . . .
C39 C 0.8988(7) -0.0073(13) 0.8460(5) 0.056(3) Uani 1.0 2 d . . .
C42 C 1.4346(8) 0.6090(13) 0.8325(4) 0.072(3) Uani 1.0 2 d . . .
C46 C 0.8699(7) 0.7912(15) 0.6102(5) 0.068(3) Uani 1.0 2 d . . .
C48 C 0.5467(6) 0.1411(12) 0.8835(4) 0.050(3) Uani 1.0 2 d . . .
C55 C 1.2564(6) 0.5984(10) 0.6518(4) 0.0430(19) Uani 1.0 2 d . . .
C56 C 0.5313(8) 0.1374(12) 0.6425(5) 0.074(3) Uani 1.0 2 d . . .
C57 C 1.0343(6) 0.1963(13) 0.8983(4) 0.053(3) Uani 1.0 2 d . . .
C58 C 0.7909(8) 0.5658(14) 0.9206(5) 0.060(3) Uani 1.0 2 d . . .
C59 C 0.9832(7) 0.4734(13) 0.9354(4) 0.055(3) Uani 1.0 2 d . . .
C60 C 1.5678(7) 0.5925(12) 0.5554(4) 0.069(3) Uani 1.0 2 d . . .
C61 C 0.4751(7) 0.0730(13) 0.9371(4) 0.073(3) Uani 1.0 2 d . . .
C62 C 1.0898(8) -0.0784(16) 0.8621(5) 0.074(4) Uani 1.0 2 d . . .
H14 H 0.8472 0.4825 0.5554 0.0659 Uiso 1.0 2 calc R . .
H20 H 1.1586 0.8796 0.6723 0.0685 Uiso 1.0 2 calc R . .
H26 H 0.8459 1.0233 0.6448 0.0844 Uiso 1.0 2 calc R . .
H27 H 1.1323 0.3815 0.9454 0.0764 Uiso 1.0 2 calc R . .
H32 H 0.9759 0.2795 0.5425 0.0724 Uiso 1.0 2 calc R . .
H35 H 0.9640 -0.2266 0.8212 0.0868 Uiso 1.0 2 calc R . .
H37 H 1.0272 1.0779 0.6852 0.0804 Uiso 1.0 2 calc R . .
H38 H 1.1873 0.1013 0.9065 0.0772 Uiso 1.0 2 calc R . .
H39 H 0.8268 -0.0367 0.8311 0.0671 Uiso 1.0 2 calc R . .
H42A H 1.5098 0.6415 0.8413 0.0863 Uiso 1.0 2 calc R . .
H42B H 1.4261 0.4946 0.8483 0.0863 Uiso 1.0 2 calc R . .
H42C H 1.3910 0.6831 0.8585 0.0863 Uiso 1.0 2 calc R . .
H46 H 0.7971 0.7712 0.5939 0.0812 Uiso 1.0 2 calc R . .
H56A H 0.5014 0.1771 0.5958 0.0894 Uiso 1.0 2 calc R . .
H56B H 0.4858 0.0494 0.6583 0.0894 Uiso 1.0 2 calc R . .
H56C H 0.6034 0.0938 0.6394 0.0894 Uiso 1.0 2 calc R . .
H59 H 1.0025 0.5778 0.9560 0.0656 Uiso 1.0 2 calc R . .
H60A H 1.6169 0.6349 0.5229 0.0823 Uiso 1.0 2 calc R . .
H60B H 1.5160 0.5175 0.5298 0.0823 Uiso 1.0 2 calc R . .
H60C H 1.6083 0.5322 0.5941 0.0823 Uiso 1.0 2 calc R . .
H61A H 0.5170 0.0610 0.9832 0.0881 Uiso 1.0 2 calc R . .
H61B H 0.4468 -0.0354 0.9211 0.0881 Uiso 1.0 2 calc R . .
H61C H 0.4158 0.1498 0.9412 0.0881 Uiso 1.0 2 calc R . .
H62 H 1.1447 -0.1567 0.8568 0.0884 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C9 1.903(7) yes . .
Br2 C8 1.893(8) yes . .
Br3 C7 1.915(8) yes . .
Br4 C23 1.882(7) yes . .
Br5 C11 1.911(7) yes . .
Br6 C19 1.914(7) yes . .
O28 C33 1.364(9) yes . .
O28 C60 1.431(11) yes . .
O36 C25 1.378(9) yes . .
O36 C56 1.426(11) yes . .
N53 C15 1.146(12) yes . .
N54 C58 1.131(13) yes . .
C7 C17 1.397(11) yes . .
C7 C55 1.381(10) yes . .
C8 C25 1.385(11) yes . .
C8 C30 1.414(10) yes . .
C9 C33 1.382(10) yes . .
C9 C55 1.378(11) yes . .
C10 C20 1.385(13) yes . .
C10 C21 1.432(11) yes . .
C10 C29 1.440(12) yes . .
C11 C30 1.384(11) yes . .
C11 C48 1.393(11) yes . .
C12 C16 1.396(12) yes . .
C12 C58 1.445(14) yes . .
C12 C59 1.407(11) yes . .
C13 C16 1.409(12) yes . .
C13 C39 1.460(13) yes . .
C13 C57 1.397(11) yes . .
C14 C21 1.406(13) yes . .
C14 C32 1.360(13) yes . .
C15 C18 1.447(13) yes . .
C16 C30 1.481(10) yes . .
C17 C23 1.406(11) yes . .
C17 C42 1.485(10) yes . .
C18 C29 1.357(12) yes . .
C18 C32 1.436(12) yes . .
C19 C25 1.376(11) yes . .
C19 C48 1.377(11) yes . .
C20 C37 1.367(14) yes . .
C21 C46 1.421(14) yes . .
C23 C33 1.387(10) yes . .
C26 C37 1.396(14) yes . .
C26 C46 1.340(15) yes . .
C27 C57 1.413(15) yes . .
C27 C59 1.337(14) yes . .
C29 C55 1.517(11) yes . .
C35 C39 1.358(14) yes . .
C35 C62 1.404(14) yes . .
C38 C57 1.394(14) yes . .
C38 C62 1.353(16) yes . .
C48 C61 1.500(12) yes . .
C14 H14 0.930 no . .
C20 H20 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C32 H32 0.930 no . .
C35 H35 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C42 H42A 0.960 no . .
C42 H42B 0.960 no . .
C42 H42C 0.960 no . .
C46 H46 0.930 no . .
C56 H56A 0.960 no . .
C56 H56B 0.960 no . .
C56 H56C 0.960 no . .
C59 H59 0.930 no . .
C60 H60A 0.960 no . .
C60 H60B 0.960 no . .
C60 H60C 0.960 no . .
C61 H61A 0.960 no . .
C61 H61B 0.960 no . .
C61 H61C 0.960 no . .
C62 H62 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C33 O28 C60 114.3(7) yes . . .
C25 O36 C56 114.3(7) yes . . .
Br3 C7 C17 118.8(6) yes . . .
Br3 C7 C55 116.9(6) yes . . .
C17 C7 C55 124.3(8) yes . . .
Br2 C8 C25 120.2(5) yes . . .
Br2 C8 C30 119.1(5) yes . . .
C25 C8 C30 120.8(7) yes . . .
Br1 C9 C33 117.9(6) yes . . .
Br1 C9 C55 119.8(6) yes . . .
C33 C9 C55 122.1(7) yes . . .
C20 C10 C21 118.5(8) yes . . .
C20 C10 C29 123.2(8) yes . . .
C21 C10 C29 118.2(8) yes . . .
Br5 C11 C30 116.3(5) yes . . .
Br5 C11 C48 118.4(6) yes . . .
C30 C11 C48 125.3(7) yes . . .
C16 C12 C58 120.0(8) yes . . .
C16 C12 C59 120.1(8) yes . . .
C58 C12 C59 119.8(9) yes . . .
C16 C13 C39 121.2(7) yes . . .
C16 C13 C57 121.0(8) yes . . .
C39 C13 C57 117.8(8) yes . . .
C21 C14 C32 121.7(8) yes . . .
N53 C15 C18 178.9(9) yes . . .
C12 C16 C13 118.5(7) yes . . .
C12 C16 C30 119.9(7) yes . . .
C13 C16 C30 121.5(7) yes . . .
C7 C17 C23 115.1(7) yes . . .
C7 C17 C42 123.1(8) yes . . .
C23 C17 C42 121.8(7) yes . . .
C15 C18 C29 119.8(8) yes . . .
C15 C18 C32 118.4(8) yes . . .
C29 C18 C32 121.8(8) yes . . .
Br6 C19 C25 116.2(6) yes . . .
Br6 C19 C48 119.1(6) yes . . .
C25 C19 C48 124.7(7) yes . . .
C10 C20 C37 121.3(8) yes . . .
C10 C21 C14 119.6(8) yes . . .
C10 C21 C46 118.1(8) yes . . .
C14 C21 C46 122.3(8) yes . . .
Br4 C23 C17 119.3(5) yes . . .
Br4 C23 C33 118.0(6) yes . . .
C17 C23 C33 122.6(7) yes . . .
O36 C25 C8 118.7(7) yes . . .
O36 C25 C19 122.6(7) yes . . .
C8 C25 C19 118.4(7) yes . . .
C37 C26 C46 120.1(10) yes . . .
C57 C27 C59 121.5(8) yes . . .
C10 C29 C18 119.8(8) yes . . .
C10 C29 C55 118.3(7) yes . . .
C18 C29 C55 121.8(8) yes . . .
C8 C30 C11 116.4(6) yes . . .
C8 C30 C16 120.5(7) yes . . .
C11 C30 C16 123.0(6) yes . . .
C14 C32 C18 118.9(9) yes . . .
O28 C33 C9 121.0(6) yes . . .
O28 C33 C23 120.6(6) yes . . .
C9 C33 C23 118.4(7) yes . . .
C39 C35 C62 121.5(10) yes . . .
C20 C37 C26 120.5(9) yes . . .
C57 C38 C62 121.2(9) yes . . .
C13 C39 C35 119.1(8) yes . . .
C21 C46 C26 121.4(9) yes . . .
C11 C48 C19 114.4(7) yes . . .
C11 C48 C61 121.5(7) yes . . .
C19 C48 C61 124.1(7) yes . . .
C7 C55 C9 117.3(7) yes . . .
C7 C55 C29 122.7(7) yes . . .
C9 C55 C29 119.9(7) yes . . .
C13 C57 C27 118.2(8) yes . . .
C13 C57 C38 120.5(9) yes . . .
C27 C57 C38 121.3(8) yes . . .
N54 C58 C12 179.2(10) yes . . .
C12 C59 C27 120.7(9) yes . . .
C35 C62 C38 119.8(10) yes . . .
C21 C14 H14 119.155 no . . .
C32 C14 H14 119.158 no . . .
C10 C20 H20 119.328 no . . .
C37 C20 H20 119.326 no . . .
C37 C26 H26 119.943 no . . .
C46 C26 H26 119.955 no . . .
C57 C27 H27 119.242 no . . .
C59 C27 H27 119.247 no . . .
C14 C32 H32 120.562 no . . .
C18 C32 H32 120.574 no . . .
C39 C35 H35 119.229 no . . .
C62 C35 H35 119.223 no . . .
C20 C37 H37 119.759 no . . .
C26 C37 H37 119.754 no . . .
C57 C38 H38 119.428 no . . .
C62 C38 H38 119.419 no . . .
C13 C39 H39 120.439 no . . .
C35 C39 H39 120.445 no . . .
C17 C42 H42A 109.477 no . . .
C17 C42 H42B 109.473 no . . .
C17 C42 H42C 109.470 no . . .
H42A C42 H42B 109.470 no . . .
H42A C42 H42C 109.470 no . . .
H42B C42 H42C 109.468 no . . .
C21 C46 H46 119.302 no . . .
C26 C46 H46 119.302 no . . .
O36 C56 H56A 109.467 no . . .
O36 C56 H56B 109.472 no . . .
O36 C56 H56C 109.465 no . . .
H56A C56 H56B 109.473 no . . .
H56A C56 H56C 109.473 no . . .
H56B C56 H56C 109.478 no . . .
C12 C59 H59 119.656 no . . .
C27 C59 H59 119.643 no . . .
O28 C60 H60A 109.471 no . . .
O28 C60 H60B 109.472 no . . .
O28 C60 H60C 109.468 no . . .
H60A C60 H60B 109.475 no . . .
H60A C60 H60C 109.476 no . . .
H60B C60 H60C 109.466 no . . .
C48 C61 H61A 109.472 no . . .
C48 C61 H61B 109.471 no . . .
C48 C61 H61C 109.474 no . . .
H61A C61 H61B 109.469 no . . .
H61A C61 H61C 109.466 no . . .
H61B C61 H61C 109.476 no . . .
C35 C62 H62 120.081 no . . .
C38 C62 H62 120.088 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C60 O28 C33 C9 -88.1(8) no . . . .
C60 O28 C33 C23 90.4(8) no . . . .
C56 O36 C25 C8 100.2(8) no . . . .
C56 O36 C25 C19 -86.7(9) no . . . .
Br3 C7 C17 C23 178.3(5) no . . . .
Br3 C7 C17 C42 -1.8(11) no . . . .
Br3 C7 C55 C9 -176.8(5) no . . . .
Br3 C7 C55 C29 3.0(10) no . . . .
C17 C7 C55 C9 3.3(12) no . . . .
C17 C7 C55 C29 -176.9(7) no . . . .
C55 C7 C17 C23 -1.7(12) no . . . .
C55 C7 C17 C42 178.2(7) no . . . .
Br2 C8 C25 O36 -8.8(10) no . . . .
Br2 C8 C25 C19 177.8(5) no . . . .
Br2 C8 C30 C11 -178.5(5) no . . . .
Br2 C8 C30 C16 -1.1(10) no . . . .
C25 C8 C30 C11 1.0(11) no . . . .
C25 C8 C30 C16 178.5(7) no . . . .
C30 C8 C25 O36 171.7(7) no . . . .
C30 C8 C25 C19 -1.7(12) no . . . .
Br1 C9 C33 O28 -4.3(11) no . . . .
Br1 C9 C33 C23 177.0(5) no . . . .
Br1 C9 C55 C7 -178.5(5) no . . . .
Br1 C9 C55 C29 1.7(10) no . . . .
C33 C9 C55 C7 -3.2(12) no . . . .
C33 C9 C55 C29 177.0(7) no . . . .
C55 C9 C33 O28 -179.7(7) no . . . .
C55 C9 C33 C23 1.7(12) no . . . .
C20 C10 C21 C14 178.2(7) no . . . .
C20 C10 C21 C46 -3.0(11) no . . . .
C21 C10 C20 C37 3.8(12) no . . . .
C20 C10 C29 C18 -178.8(7) no . . . .
C20 C10 C29 C55 4.4(11) no . . . .
C29 C10 C20 C37 -179.1(7) no . . . .
C21 C10 C29 C18 -1.6(11) no . . . .
C21 C10 C29 C55 -178.5(6) no . . . .
C29 C10 C21 C14 0.9(11) no . . . .
C29 C10 C21 C46 179.7(7) no . . . .
Br5 C11 C30 C8 -178.7(5) no . . . .
Br5 C11 C30 C16 3.9(10) no . . . .
Br5 C11 C48 C19 178.3(5) no . . . .
Br5 C11 C48 C61 -1.5(11) no . . . .
C30 C11 C48 C19 -0.6(13) no . . . .
C30 C11 C48 C61 179.6(7) no . . . .
C48 C11 C30 C8 0.2(12) no . . . .
C48 C11 C30 C16 -177.2(8) no . . . .
C58 C12 C16 C13 -177.7(7) no . . . .
C58 C12 C16 C30 2.1(11) no . . . .
C16 C12 C59 C27 1.5(11) no . . . .
C59 C12 C16 C13 -1.3(11) no . . . .
C59 C12 C16 C30 178.5(6) no . . . .
C58 C12 C59 C27 178.0(7) no . . . .
C16 C13 C39 C35 178.9(7) no . . . .
C39 C13 C16 C12 179.6(6) no . . . .
C39 C13 C16 C30 -0.2(11) no . . . .
C16 C13 C57 C27 1.8(11) no . . . .
C16 C13 C57 C38 -179.0(6) no . . . .
C57 C13 C16 C12 -0.4(11) no . . . .
C57 C13 C16 C30 179.8(6) no . . . .
C39 C13 C57 C27 -178.2(7) no . . . .
C39 C13 C57 C38 1.0(11) no . . . .
C57 C13 C39 C35 -1.1(11) no . . . .
C21 C14 C32 C18 2.3(12) no . . . .
C32 C14 C21 C10 -1.3(12) no . . . .
C32 C14 C21 C46 180.0(7) no . . . .
C12 C16 C30 C8 95.4(9) no . . . .
C12 C16 C30 C11 -87.3(10) no . . . .
C13 C16 C30 C8 -84.8(10) no . . . .
C13 C16 C30 C11 92.5(9) no . . . .
C7 C17 C23 Br4 177.4(6) no . . . .
C7 C17 C23 C33 0.0(12) no . . . .
C42 C17 C23 Br4 -2.5(11) no . . . .
C42 C17 C23 C33 -179.9(7) no . . . .
C15 C18 C29 C10 -179.3(7) no . . . .
C15 C18 C29 C55 -2.6(12) no . . . .
C15 C18 C32 C14 178.9(7) no . . . .
C29 C18 C32 C14 -3.1(12) no . . . .
C32 C18 C29 C10 2.8(12) no . . . .
C32 C18 C29 C55 179.5(7) no . . . .
Br6 C19 C25 O36 7.8(11) no . . . .
Br6 C19 C25 C8 -179.1(5) no . . . .
Br6 C19 C48 C11 -179.7(5) no . . . .
Br6 C19 C48 C61 0.1(12) no . . . .
C25 C19 C48 C11 -0.1(13) no . . . .
C25 C19 C48 C61 179.7(8) no . . . .
C48 C19 C25 O36 -171.9(8) no . . . .
C48 C19 C25 C8 1.2(13) no . . . .
C10 C20 C37 C26 -2.3(13) no . . . .
C10 C21 C46 C26 1.0(12) no . . . .
C14 C21 C46 C26 179.8(8) no . . . .
Br4 C23 C33 O28 3.9(10) no . . . .
Br4 C23 C33 C9 -177.4(5) no . . . .
C17 C23 C33 O28 -178.6(7) no . . . .
C17 C23 C33 C9 -0.0(12) no . . . .
C37 C26 C46 C21 0.5(14) no . . . .
C46 C26 C37 C20 0.1(14) no . . . .
C57 C27 C59 C12 -0.1(13) no . . . .
C59 C27 C57 C13 -1.5(12) no . . . .
C59 C27 C57 C38 179.3(7) no . . . .
C10 C29 C55 C7 79.6(10) no . . . .
C10 C29 C55 C9 -100.6(8) no . . . .
C18 C29 C55 C7 -97.2(9) no . . . .
C18 C29 C55 C9 82.7(10) no . . . .
C39 C35 C62 C38 1.3(14) no . . . .
C62 C35 C39 C13 -0.0(13) no . . . .
C57 C38 C62 C35 -1.4(14) no . . . .
C62 C38 C57 C13 0.2(13) no . . . .
C62 C38 C57 C27 179.4(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br1 O28 3.019(5) no . .
Br1 C18 3.538(9) no . .
Br1 C29 3.100(9) no . .
Br1 C60 3.542(8) no . .
Br2 O36 3.036(6) no . .
Br2 C13 3.596(7) no . .
Br2 C16 3.109(7) no . .
Br3 C10 3.520(8) no . .
Br3 C29 3.099(8) no . .
Br3 C42 3.161(9) no . .
Br4 O28 3.006(5) no . .
Br4 C42 3.132(9) no . .
Br4 C60 3.568(8) no . .
Br5 C12 3.544(9) no . .
Br5 C16 3.075(8) no . .
Br5 C61 3.112(9) no . .
Br6 O36 3.021(6) no . .
Br6 C56 3.390(9) no . .
Br6 C61 3.178(8) no . .
N53 C29 3.479(13) no . .
N53 C32 3.504(12) no . .
N53 C55 3.591(12) no . .
N54 C16 3.495(12) no . .
N54 C30 3.562(12) no . .
N54 C59 3.491(12) no . .
C7 C10 3.333(11) no . .
C7 C18 3.449(11) no . .
C7 C20 3.453(12) no . .
C7 C33 2.749(11) no . .
C8 C12 3.408(10) no . .
C8 C13 3.359(10) no . .
C8 C39 3.510(12) no . .
C8 C48 2.821(11) no . .
C8 C56 3.262(11) no . .
C8 C58 3.597(12) no . .
C9 C10 3.453(11) no . .
C9 C15 3.381(13) no . .
C9 C17 2.803(10) no . .
C9 C18 3.307(12) no . .
C9 C60 3.178(11) no . .
C10 C26 2.797(14) no . .
C10 C32 2.829(13) no . .
C11 C12 3.357(12) no . .
C11 C13 3.427(11) no . .
C11 C25 2.739(10) no . .
C11 C58 3.449(13) no . .
C12 C57 2.794(13) no . .
C13 C59 2.774(13) no . .
C13 C62 2.803(14) no . .
C14 C29 2.807(11) no . .
C15 C55 2.877(12) no . .
C16 C27 2.790(11) no . .
C18 C21 2.793(12) no . .
C19 C30 2.764(10) no . .
C19 C56 3.192(12) no . .
C20 C46 2.762(12) no . .
C20 C55 2.924(12) no . .
C21 C37 2.781(13) no . .
C23 C55 2.775(10) no . .
C23 C60 3.197(11) no . .
C30 C39 2.939(12) no . .
C30 C58 2.858(13) no . .
C35 C57 2.773(15) no . .
C38 C39 2.787(13) no . .
Br3 C27 3.446(9) no . .
O28 C56 3.391(11) no . 1_665
O36 C17 3.481(10) no . 1_455
O36 C23 3.260(10) no . 1_455
N53 C14 3.593(11) no . 2_746
N53 C56 3.567(12) no . 1_655
C14 N53 3.593(11) no . 2_756
C17 O36 3.481(10) no . 1_655
C23 O36 3.260(10) no . 1_655
C27 Br3 3.446(9) no . .
C35 C37 3.409(13) no . 1_545
C37 C35 3.409(13) no . 1_565
C38 C58 3.577(12) no . 2_747
C56 O28 3.391(11) no . 1_445
C56 N53 3.567(12) no . 1_455
C57 C59 3.590(12) no . 2_747
C58 C38 3.577(12) no . 2_757
C59 C57 3.590(12) no . 2_757
Br1 H60B 3.0654 no . .
Br2 H56C 3.1945 no . .
Br3 H42B 3.0274 no . .
Br3 H42C 3.0352 no . .
Br4 H42A 2.5359 no . .
Br4 H60C 3.1125 no . .
Br5 H61A 2.5068 no . .
Br6 H56B 2.8240 no . .
Br6 H61B 3.0273 no . .
Br6 H61C 3.0867 no . .
N53 H32 3.4619 no . .
N54 H59 3.4484 no . .
C7 H20 2.9646 no . .
C7 H42A 3.3016 no . .
C7 H42B 2.7835 no . .
C7 H42C 2.7750 no . .
C8 H39 3.0435 no . .
C8 H56C 3.1110 no . .
C9 H20 3.1758 no . .
C9 H60B 2.9771 no . .
C9 H60C 3.5527 no . .
C10 H14 3.2886 no . .
C10 H37 3.2337 no . .
C10 H46 3.2877 no . .
C11 H39 3.1534 no . .
C11 H61A 2.5633 no . .
C11 H61B 3.1429 no . .
C11 H61C 3.1158 no . .
C12 H27 3.2225 no . .
C13 H27 3.2494 no . .
C13 H35 3.2734 no . .
C13 H38 3.2570 no . .
C14 H46 2.6545 no . .
C15 H32 2.6402 no . .
C16 H39 2.6909 no . .
C16 H59 3.2633 no . .
C18 H14 3.2502 no . .
C19 H56B 2.9883 no . .
C19 H56C 3.5541 no . .
C19 H61A 3.3020 no . .
C19 H61B 2.7816 no . .
C19 H61C 2.8081 no . .
C20 H26 3.2345 no . .
C21 H20 3.2622 no . .
C21 H26 3.2486 no . .
C21 H32 3.2556 no . .
C23 H42A 2.5619 no . .
C23 H42B 3.1288 no . .
C23 H42C 3.1353 no . .
C23 H60B 3.5695 no . .
C23 H60C 3.0075 no . .
C25 H56A 3.1658 no . .
C25 H56B 2.5671 no . .
C25 H56C 2.5760 no . .
C26 H20 3.2347 no . .
C27 H38 2.6164 no . .
C29 H20 2.6584 no . .
C29 H32 3.2706 no . .
C30 H39 2.6240 no . .
C33 H60A 3.1559 no . .
C33 H60B 2.5630 no . .
C33 H60C 2.5688 no . .
C35 H38 3.2255 no . .
C37 H46 3.2103 no . .
C38 H27 2.6202 no . .
C38 H35 3.2169 no . .
C39 H62 3.2412 no . .
C46 H14 2.6469 no . .
C46 H37 3.2047 no . .
C55 H20 2.5753 no . .
C57 H39 3.2897 no . .
C57 H59 3.2381 no . .
C57 H62 3.2322 no . .
C58 H59 2.6243 no . .
C62 H39 3.2502 no . .
H14 H32 2.2865 no . .
H14 H46 2.4883 no . .
H20 H37 2.2847 no . .
H26 H37 2.3221 no . .
H26 H46 2.2598 no . .
H27 H38 2.4477 no . .
H27 H59 2.2518 no . .
H35 H39 2.2830 no . .
H35 H62 2.3240 no . .
H38 H62 2.2765 no . .
Br1 H14 3.1018 no . 2_756
Br1 H26 3.3147 no . 2_746
Br1 H32 3.3815 no . 2_756
Br1 H56A 3.3756 no . 2_756
Br1 H56C 3.2054 no . 2_756
Br2 H14 3.4028 no . .
Br2 H26 3.0579 no . 1_545
Br2 H60C 3.2992 no . 1_455
Br3 H27 3.2646 no . .
Br3 H35 3.5922 no . 1_565
Br3 H62 3.0326 no . 1_565
Br4 H39 3.4950 no . 1_665
Br4 H56B 3.2206 no . 1_665
Br4 H56C 3.3720 no . 1_665
Br5 H27 3.0114 no . 2_747
Br5 H42C 2.9975 no . 2_747
Br5 H59 3.5902 no . 2_747
Br5 H61B 3.4956 no . 2_657
Br5 H62 3.3366 no . 2_757
Br6 H20 3.5571 no . 1_445
Br6 H38 3.4435 no . 1_455
Br6 H42B 3.3377 no . 1_455
O28 H46 3.5244 no . 1_655
O28 H56A 3.5343 no . 1_665
O28 H56A 3.3661 no . 2_756
O28 H56B 2.9041 no . 1_665
O28 H56C 3.2132 no . 1_665
O28 H60B 3.0958 no . 2_856
O36 H60B 3.5801 no . 1_455
O36 H60C 2.9429 no . 1_455
N53 H14 3.0780 no . 2_746
N53 H20 3.1785 no . 1_545
N53 H46 3.3150 no . 2_746
N53 H56A 3.0962 no . 1_655
N53 H56B 3.2818 no . 1_655
N53 H60A 2.6806 no . 2_846
N54 H27 3.2525 no . 2_757
N54 H38 3.1834 no . 2_757
N54 H39 3.2878 no . 1_565
N54 H42A 2.9909 no . 1_455
N54 H61C 3.1502 no . 2_657
C10 H32 3.2505 no . 2_756
C12 H35 3.3753 no . 1_565
C13 H59 3.2329 no . 2_747
C14 H32 3.3887 no . 2_756
C15 H14 3.5303 no . 2_746
C15 H20 3.5961 no . 1_545
C15 H37 3.2645 no . 1_545
C15 H46 3.3782 no . 2_746
C15 H60A 3.5146 no . 2_846
C18 H37 3.3702 no . 1_545
C19 H42B 2.9060 no . 1_455
C20 H35 3.5960 no . 1_565
C21 H32 3.0948 no . 2_756
C23 H56B 3.1125 no . 1_665
C25 H42B 3.3248 no . 1_455
C26 H32 3.4247 no . 1_565
C27 H59 3.2212 no . 2_747
C32 H37 3.2815 no . 1_545
C33 H56B 2.9760 no . 1_665
C35 H37 3.3846 no . 1_545
C35 H59 3.2119 no . 1_545
C37 H32 3.3082 no . 1_565
C37 H35 3.4164 no . 1_565
C38 H59 3.3289 no . 2_747
C39 H37 3.5965 no . 1_545
C42 H61A 3.4435 no . 2_757
C42 H61B 3.2541 no . 1_665
C46 H32 3.5854 no . 2_756
C46 H60A 3.5820 no . 1_455
C48 H42B 3.1995 no . 1_455
C56 H60A 3.4132 no . 2_746
C56 H60B 3.3379 no . 2_746
C56 H60C 3.4087 no . 1_455
C57 H59 2.9516 no . 2_747
C58 H27 3.5843 no . 2_757
C58 H35 3.3923 no . 1_565
C58 H38 3.2160 no . 2_757
C59 H35 3.1770 no . 1_565
C60 H14 3.5538 no . 1_655
C60 H46 3.1747 no . 1_655
C60 H56A 3.4839 no . 1_655
C60 H56A 2.9331 no . 2_756
C61 H38 3.5417 no . 1_455
C61 H42C 3.5197 no . 1_445
C62 H37 3.5292 no . 1_545
C62 H59 3.4626 no . 1_545
H14 Br1 3.1018 no . 2_746
H14 Br2 3.4028 no . .
H14 N53 3.0780 no . 2_756
H14 C15 3.5303 no . 2_756
H14 C60 3.5538 no . 1_455
H14 H60A 3.0851 no . 1_455
H14 H60C 3.1313 no . 1_455
H20 Br6 3.5571 no . 1_665
H20 N53 3.1785 no . 1_565
H20 C15 3.5961 no . 1_565
H20 H62 3.4707 no . 1_565
H26 Br1 3.3147 no . 2_756
H26 Br2 3.0579 no . 1_565
H26 H32 3.3082 no . 1_565
H26 H39 3.5353 no . 1_565
H26 H56C 3.0330 no . 1_565
H27 Br3 3.2646 no . .
H27 Br5 3.0114 no . 2_757
H27 N54 3.2525 no . 2_747
H27 C58 3.5843 no . 2_747
H27 H59 3.5402 no . 2_747
H32 Br1 3.3815 no . 2_746
H32 C10 3.2505 no . 2_746
H32 C14 3.3887 no . 2_746
H32 C21 3.0948 no . 2_746
H32 C26 3.4247 no . 1_545
H32 C37 3.3082 no . 1_545
H32 C46 3.5854 no . 2_746
H32 H26 3.3082 no . 1_545
H32 H37 3.1053 no . 1_545
H35 Br3 3.5922 no . 1_545
H35 C12 3.3753 no . 1_545
H35 C20 3.5960 no . 1_545
H35 C37 3.4164 no . 1_545
H35 C58 3.3923 no . 1_545
H35 C59 3.1770 no . 1_545
H35 H59 2.9443 no . 1_545
H37 C15 3.2645 no . 1_565
H37 C18 3.3702 no . 1_565
H37 C32 3.2815 no . 1_565
H37 C35 3.3846 no . 1_565
H37 C39 3.5965 no . 1_565
H37 C62 3.5292 no . 1_565
H37 H32 3.1053 no . 1_565
H38 Br6 3.4435 no . 1_655
H38 N54 3.1834 no . 2_747
H38 C58 3.2160 no . 2_747
H38 C61 3.5417 no . 1_655
H38 H61B 3.3610 no . 1_655
H38 H61C 2.8491 no . 1_655
H39 Br4 3.4950 no . 1_445
H39 N54 3.2878 no . 1_545
H39 H26 3.5353 no . 1_545
H42A N54 2.9909 no . 1_655
H42A H61A 3.3807 no . 2_757
H42A H61B 3.0943 no . 1_665
H42B Br6 3.3377 no . 1_655
H42B C19 2.9060 no . 1_655
H42B C25 3.3248 no . 1_655
H42B C48 3.1995 no . 1_655
H42B H61A 3.1856 no . 2_757
H42B H61C 3.2365 no . 1_655
H42C Br5 2.9975 no . 2_757
H42C C61 3.5197 no . 1_665
H42C H61A 3.1949 no . 2_757
H42C H61B 2.5713 no . 1_665
H42C H62 3.2864 no . 1_565
H46 O28 3.5244 no . 1_455
H46 N53 3.3150 no . 2_756
H46 C15 3.3782 no . 2_756
H46 C60 3.1747 no . 1_455
H46 H60A 2.6884 no . 1_455
H46 H60C 2.9980 no . 1_455
H56A Br1 3.3756 no . 2_746
H56A O28 3.5343 no . 1_445
H56A O28 3.3661 no . 2_746
H56A N53 3.0962 no . 1_455
H56A C60 3.4839 no . 1_455
H56A C60 2.9331 no . 2_746
H56A H60A 2.5408 no . 2_746
H56A H60B 2.9707 no . 1_455
H56A H60B 2.6472 no . 2_746
H56A H60C 3.1012 no . 1_455
H56B Br4 3.2206 no . 1_445
H56B O28 2.9041 no . 1_445
H56B N53 3.2818 no . 1_455
H56B C23 3.1125 no . 1_445
H56B C33 2.9760 no . 1_445
H56B H60A 3.5443 no . 2_746
H56B H60B 3.5113 no . 2_746
H56C Br1 3.2054 no . 2_746
H56C Br4 3.3720 no . 1_445
H56C O28 3.2132 no . 1_445
H56C H26 3.0330 no . 1_545
H56C H60B 3.3893 no . 2_746
H56C H60C 3.5668 no . 1_455
H59 Br5 3.5902 no . 2_757
H59 C13 3.2329 no . 2_757
H59 C27 3.2212 no . 2_757
H59 C35 3.2119 no . 1_565
H59 C38 3.3289 no . 2_757
H59 C57 2.9516 no . 2_757
H59 C62 3.4626 no . 1_565
H59 H27 3.5402 no . 2_757
H59 H35 2.9443 no . 1_565
H59 H62 3.4021 no . 1_565
H60A N53 2.6806 no . 2_856
H60A C15 3.5146 no . 2_856
H60A C46 3.5820 no . 1_655
H60A C56 3.4132 no . 2_756
H60A H14 3.0851 no . 1_655
H60A H46 2.6884 no . 1_655
H60A H56A 2.5408 no . 2_756
H60A H56B 3.5443 no . 2_756
H60A H60B 3.5281 no . 2_856
H60B O28 3.0958 no . 2_846
H60B O36 3.5801 no . 1_655
H60B C56 3.3379 no . 2_756
H60B H56A 2.9707 no . 1_655
H60B H56A 2.6472 no . 2_756
H60B H56B 3.5113 no . 2_756
H60B H56C 3.3893 no . 2_756
H60B H60A 3.5281 no . 2_846
H60C Br2 3.2992 no . 1_655
H60C O36 2.9429 no . 1_655
H60C C56 3.4087 no . 1_655
H60C H14 3.1313 no . 1_655
H60C H46 2.9980 no . 1_655
H60C H56A 3.1012 no . 1_655
H60C H56C 3.5668 no . 1_655
H61A C42 3.4435 no . 2_747
H61A H42A 3.3807 no . 2_747
H61A H42B 3.1856 no . 2_747
H61A H42C 3.1949 no . 2_747
H61B Br5 3.4956 no . 2_647
H61B C42 3.2541 no . 1_445
H61B H38 3.3610 no . 1_455
H61B H42A 3.0943 no . 1_445
H61B H42C 2.5713 no . 1_445
H61C N54 3.1502 no . 2_647
H61C H38 2.8491 no . 1_455
H61C H42B 3.2365 no . 1_455
H62 Br3 3.0326 no . 1_545
H62 Br5 3.3366 no . 2_747
H62 H20 3.4707 no . 1_545
H62 H42C 3.2864 no . 1_545
H62 H59 3.4021 no . 1_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
