# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_RC-44
_database_code_depnum_ccdc_archive 'CCDC 1833739'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C31 H24 Br N5 O3'
_chemical_formula_moiety         'C31 H24 Br N5 O3'
_chemical_formula_weight         594.47
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,-Z
3 -X,-Y,-Z
4 1/2+X,-Y,+Z
5 1/2+X,1/2+Y,1/2+Z
6 -X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,1/2-Z
8 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   20.6810(13)
_cell_length_b                   10.5543(7)
_cell_length_c                   23.8451(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.587(5)
_cell_angle_gamma                90.0000
_cell_volume                     5202.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21861
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.63
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.560
_exptl_crystal_size_min          0.320
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432.00
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_T_max  0.594

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.849
_diffrn_reflns_number            25696
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_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             5957
_reflns_number_gt                4686
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1336
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         5957
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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          10.963
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.310
_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
O O 0.0106 0.0060
;
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)
;
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)
;

#==============================================================================
# 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 0.244780(12) 0.48800(3) 0.100729(13) 0.05276(14) Uani 1.0 8 d . . .
O1 O 0.50686(10) -0.01547(14) 0.06844(7) 0.0400(5) Uani 1.0 8 d . . .
O2 O 0.53851(10) 0.02228(16) 0.23808(7) 0.0434(5) Uani 1.0 8 d . . .
O3 O 0.53117(13) -0.18151(19) 0.23758(8) 0.0696(7) Uani 1.0 8 d . . .
N1 N 0.63000(9) 0.26841(18) 0.08770(7) 0.0341(4) Uani 1.0 8 d . . .
N2 N 0.61342(9) 0.36150(19) 0.20358(8) 0.0369(5) Uani 1.0 8 d . . .
N3 N 0.68113(10) 0.1901(2) 0.27768(8) 0.0413(5) Uani 1.0 8 d . . .
N4 N 0.49658(12) -0.1491(2) 0.06879(9) 0.0494(6) Uani 1.0 8 d . . .
N5 N 0.52996(10) -0.07827(19) 0.21410(8) 0.0365(5) Uani 1.0 8 d . . .
C1 C 0.57112(12) 0.3424(3) 0.07570(10) 0.0328(5) Uani 1.0 8 d . . .
C2 C 0.51511(11) 0.2464(2) 0.07898(9) 0.0279(5) Uani 1.0 8 d . . .
C3 C 0.53711(11) 0.1600(3) 0.12801(10) 0.0269(5) Uani 1.0 8 d . . .
C4 C 0.61453(10) 0.1828(2) 0.13344(9) 0.0298(5) Uani 1.0 8 d . . .
C5 C 0.64763(17) 0.2150(4) 0.03337(13) 0.0469(7) Uani 1.0 8 d . . .
C6 C 0.63654(19) 0.3265(4) -0.00611(13) 0.0543(8) Uani 1.0 8 d . . .
C7 C 0.5802(2) 0.3990(4) 0.01773(15) 0.0487(8) Uani 1.0 8 d . . .
C8 C 0.65288(10) 0.0601(3) 0.14024(10) 0.0336(5) Uani 1.0 8 d . . .
C9 C 0.65948(15) -0.0396(3) 0.10307(15) 0.0472(7) Uani 1.0 8 d . . .
C10 C 0.68987(15) -0.1500(3) 0.12142(15) 0.0585(8) Uani 1.0 8 d . . .
C11 C 0.71257(17) -0.1615(3) 0.17573(16) 0.0614(9) Uani 1.0 8 d . . .
C12 C 0.70760(16) -0.0625(4) 0.21326(14) 0.0501(8) Uani 1.0 8 d . . .
C13 C 0.67795(11) 0.0476(3) 0.19496(10) 0.0359(5) Uani 1.0 8 d . . .
C14 C 0.66479(11) 0.1641(3) 0.22592(9) 0.0332(5) Uani 1.0 8 d . . .
C15 C 0.66348(11) 0.3095(3) 0.29436(10) 0.0412(6) Uani 1.0 8 d . . .
C16 C 0.67802(18) 0.3484(4) 0.35027(14) 0.0557(9) Uani 1.0 8 d . . .
C17 C 0.66215(18) 0.4665(4) 0.36748(15) 0.0639(10) Uani 1.0 8 d . . .
C18 C 0.63317(16) 0.5527(4) 0.33029(16) 0.0615(10) Uani 1.0 8 d . . .
C19 C 0.61828(16) 0.5192(4) 0.27610(15) 0.0503(8) Uani 1.0 8 d . . .
C20 C 0.63209(11) 0.3956(3) 0.25735(10) 0.0387(6) Uani 1.0 8 d . . .
C21 C 0.62979(10) 0.2477(2) 0.18951(9) 0.0312(5) Uani 1.0 8 d . . .
C22 C 0.44892(10) 0.3022(2) 0.08482(9) 0.0283(5) Uani 1.0 8 d . . .
C23 C 0.43479(13) 0.3817(3) 0.12939(11) 0.0337(5) Uani 1.0 8 d . . .
C24 C 0.37420(12) 0.4340(3) 0.13475(11) 0.0382(6) Uani 1.0 8 d . . .
C25 C 0.32659(11) 0.4081(3) 0.09511(10) 0.0366(5) Uani 1.0 8 d . . .
C26 C 0.33860(13) 0.3290(3) 0.05056(11) 0.0422(6) Uani 1.0 8 d . . .
C27 C 0.39963(13) 0.2763(3) 0.04579(11) 0.0368(6) Uani 1.0 8 d . . .
C28 C 0.51982(11) 0.0248(2) 0.12066(9) 0.0278(5) Uani 1.0 8 d . . .
C29 C 0.50363(13) -0.1838(3) 0.12087(10) 0.0399(6) Uani 1.0 8 d . . .
C30 C 0.51770(10) -0.0775(2) 0.15498(9) 0.0302(5) Uani 1.0 8 d . . .
C31 C 0.4970(3) -0.3194(4) 0.1359(3) 0.0649(11) Uani 1.0 8 d . . .
H1 H 0.5657(11) 0.401(3) 0.1027(11) 0.032(7) Uani 1.0 8 d . . .
H2 H 0.5134(11) 0.200(2) 0.0471(11) 0.026(6) Uani 1.0 8 d . . .
H3 H 0.5191(12) 0.188(3) 0.1583(13) 0.031(7) Uani 1.0 8 d . . .
H5A H 0.6896(16) 0.185(3) 0.0369(9) 0.047(8) Uani 1.0 8 d . . .
H5B H 0.6192(14) 0.138(3) 0.0222(10) 0.051(8) Uani 1.0 8 d . . .
H6A H 0.6728(18) 0.374(4) -0.0077(13) 0.068(10) Uani 1.0 8 d . . .
H6B H 0.6254(18) 0.294(3) -0.0419(17) 0.085(11) Uani 1.0 8 d . . .
H7A H 0.5438(16) 0.389(4) -0.0062(12) 0.072(11) Uani 1.0 8 d . . .
H7B H 0.5913(19) 0.476(5) 0.0207(15) 0.080(12) Uani 1.0 8 d . . .
H9 H 0.6394(17) -0.032(3) 0.0678(17) 0.056(10) Uani 1.0 8 d . . .
H10 H 0.6957(16) -0.220(3) 0.0967(14) 0.076(10) Uani 1.0 8 d . . .
H11 H 0.7319(14) -0.228(4) 0.1850(11) 0.063(9) Uani 1.0 8 d . . .
H12 H 0.7218(15) -0.070(3) 0.2478(14) 0.054(9) Uani 1.0 8 d . . .
H16 H 0.6990(16) 0.291(4) 0.3702(14) 0.061(10) Uani 1.0 8 d . . .
H17 H 0.676(2) 0.493(3) 0.405(2) 0.086(13) Uani 1.0 8 d . . .
H18 H 0.6251(16) 0.641(4) 0.3414(14) 0.078(10) Uani 1.0 8 d . . .
H19 H 0.5990(17) 0.577(4) 0.2513(15) 0.066(10) Uani 1.0 8 d . . .
H23 H 0.4671(14) 0.396(3) 0.1532(12) 0.040(7) Uani 1.0 8 d . . .
H24 H 0.3651(18) 0.484(3) 0.1666(18) 0.070(11) Uani 1.0 8 d . . .
H26 H 0.3040(13) 0.309(4) 0.0243(13) 0.061(9) Uani 1.0 8 d . . .
H27 H 0.4079(12) 0.226(3) 0.0144(12) 0.044(8) Uani 1.0 8 d . . .
H31A H 0.536(6) -0.350(6) 0.133(5) 0.23(5) Uani 1.0 8 d . . .
H31B H 0.491(7) -0.343(5) 0.165(3) 0.27(5) Uani 1.0 8 d . . .
H31C H 0.478(4) -0.370(6) 0.107(6) 0.20(5) Uani 1.0 8 d . . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_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 C25 1.899(3) yes . .
O1 N4 1.426(3) yes . .
O1 C28 1.336(3) yes . .
O2 N5 1.216(3) yes . .
O3 N5 1.225(3) yes . .
N1 C1 1.468(3) yes . .
N1 C4 1.459(3) yes . .
N1 C5 1.468(4) yes . .
N2 C20 1.377(3) yes . .
N2 C21 1.295(3) yes . .
N3 C14 1.300(3) yes . .
N3 C15 1.375(4) yes . .
N4 C29 1.299(4) yes . .
N5 C30 1.425(3) yes . .
C1 C2 1.543(4) yes . .
C1 C7 1.522(5) yes . .
C2 C3 1.542(4) yes . .
C2 C22 1.500(3) yes . .
C3 C4 1.621(3) yes . .
C3 C28 1.480(4) yes . .
C4 C8 1.525(3) yes . .
C4 C21 1.527(3) yes . .
C5 C6 1.520(5) yes . .
C6 C7 1.518(6) yes . .
C8 C9 1.385(5) yes . .
C8 C13 1.397(4) yes . .
C9 C10 1.388(5) yes . .
C10 C11 1.371(6) yes . .
C11 C12 1.381(5) yes . .
C12 C13 1.380(5) yes . .
C13 C14 1.463(4) yes . .
C14 C21 1.422(3) yes . .
C15 C16 1.419(5) yes . .
C15 C20 1.412(4) yes . .
C16 C17 1.355(6) yes . .
C17 C18 1.395(6) yes . .
C18 C19 1.367(6) yes . .
C19 C20 1.410(5) yes . .
C22 C23 1.392(4) yes . .
C22 C27 1.388(4) yes . .
C23 C24 1.379(4) yes . .
C24 C25 1.374(4) yes . .
C25 C26 1.379(4) yes . .
C26 C27 1.387(4) yes . .
C28 C30 1.356(3) yes . .
C29 C30 1.412(4) yes . .
C29 C31 1.482(5) yes . .
C1 H1 0.90(3) no . .
C2 H2 0.90(3) no . .
C3 H3 0.87(3) no . .
C5 H5A 0.93(4) no . .
C5 H5B 1.04(3) no . .
C6 H6A 0.90(4) no . .
C6 H6B 0.94(4) no . .
C7 H7A 0.94(3) no . .
C7 H7B 0.85(5) no . .
C9 H9 0.93(4) no . .
C10 H10 0.95(3) no . .
C11 H11 0.83(4) no . .
C12 H12 0.87(4) no . .
C16 H16 0.88(4) no . .
C17 H17 0.98(5) no . .
C18 H18 0.98(4) no . .
C19 H19 0.93(4) no . .
C23 H23 0.88(3) no . .
C24 H24 0.95(4) no . .
C26 H26 0.96(3) no . .
C27 H27 0.94(3) no . .
C31 H31A 0.88(11) no . .
C31 H31B 0.75(6) no . .
C31 H31C 0.95(11) 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
N4 O1 C28 109.60(17) yes . . .
C1 N1 C4 106.10(17) yes . . .
C1 N1 C5 104.9(2) yes . . .
C4 N1 C5 119.2(2) yes . . .
C20 N2 C21 114.5(2) yes . . .
C14 N3 C15 113.8(2) yes . . .
O1 N4 C29 105.77(19) yes . . .
O2 N5 O3 124.1(2) yes . . .
O2 N5 C30 118.66(19) yes . . .
O3 N5 C30 117.3(2) yes . . .
N1 C1 C2 105.10(19) yes . . .
N1 C1 C7 105.3(3) yes . . .
C2 C1 C7 114.6(3) yes . . .
C1 C2 C3 102.76(18) yes . . .
C1 C2 C22 115.81(19) yes . . .
C3 C2 C22 114.37(19) yes . . .
C2 C3 C4 104.05(18) yes . . .
C2 C3 C28 114.54(19) yes . . .
C4 C3 C28 112.82(19) yes . . .
N1 C4 C3 105.61(17) yes . . .
N1 C4 C8 118.77(19) yes . . .
N1 C4 C21 109.44(17) yes . . .
C3 C4 C8 113.07(18) yes . . .
C3 C4 C21 108.44(17) yes . . .
C8 C4 C21 101.15(17) yes . . .
N1 C5 C6 102.3(3) yes . . .
C5 C6 C7 105.2(3) yes . . .
C1 C7 C6 104.9(3) yes . . .
C4 C8 C9 129.6(3) yes . . .
C4 C8 C13 111.0(2) yes . . .
C9 C8 C13 119.1(3) yes . . .
C8 C9 C10 119.2(3) yes . . .
C9 C10 C11 120.8(4) yes . . .
C10 C11 C12 121.0(3) yes . . .
C11 C12 C13 118.2(3) yes . . .
C8 C13 C12 121.7(3) yes . . .
C8 C13 C14 108.8(2) yes . . .
C12 C13 C14 129.5(3) yes . . .
N3 C14 C13 127.5(3) yes . . .
N3 C14 C21 124.3(3) yes . . .
C13 C14 C21 108.16(19) yes . . .
N3 C15 C16 119.1(3) yes . . .
N3 C15 C20 122.0(3) yes . . .
C16 C15 C20 118.9(3) yes . . .
C15 C16 C17 120.2(4) yes . . .
C16 C17 C18 120.7(4) yes . . .
C17 C18 C19 120.9(4) yes . . .
C18 C19 C20 119.8(4) yes . . .
N2 C20 C15 121.8(3) yes . . .
N2 C20 C19 118.9(3) yes . . .
C15 C20 C19 119.4(3) yes . . .
N2 C21 C4 126.4(2) yes . . .
N2 C21 C14 123.4(2) yes . . .
C4 C21 C14 110.24(19) yes . . .
C2 C22 C23 121.3(2) yes . . .
C2 C22 C27 121.1(2) yes . . .
C23 C22 C27 117.7(3) yes . . .
C22 C23 C24 121.5(3) yes . . .
C23 C24 C25 119.5(3) yes . . .
Br1 C25 C24 119.07(19) yes . . .
Br1 C25 C26 120.21(18) yes . . .
C24 C25 C26 120.7(3) yes . . .
C25 C26 C27 119.3(3) yes . . .
C22 C27 C26 121.3(3) yes . . .
O1 C28 C3 117.31(19) yes . . .
O1 C28 C30 107.45(19) yes . . .
C3 C28 C30 135.0(2) yes . . .
N4 C29 C30 110.0(2) yes . . .
N4 C29 C31 119.6(3) yes . . .
C30 C29 C31 130.4(3) yes . . .
N5 C30 C28 126.4(2) yes . . .
N5 C30 C29 126.4(2) yes . . .
C28 C30 C29 107.2(2) yes . . .
N1 C1 H1 110.2(15) no . . .
C2 C1 H1 107.8(16) no . . .
C7 C1 H1 113.5(17) no . . .
C1 C2 H2 108.9(15) no . . .
C3 C2 H2 108.9(15) no . . .
C22 C2 H2 106.0(14) no . . .
C2 C3 H3 107.7(17) no . . .
C4 C3 H3 109.1(16) no . . .
C28 C3 H3 108.3(15) no . . .
N1 C5 H5A 107.9(15) no . . .
N1 C5 H5B 112.1(15) no . . .
C6 C5 H5A 116.6(18) no . . .
C6 C5 H5B 112.1(15) no . . .
H5A C5 H5B 106(3) no . . .
C5 C6 H6A 110(3) no . . .
C5 C6 H6B 108(2) no . . .
C7 C6 H6A 113(3) no . . .
C7 C6 H6B 111(3) no . . .
H6A C6 H6B 110(3) no . . .
C1 C7 H7A 113(2) no . . .
C1 C7 H7B 110(3) no . . .
C6 C7 H7A 109(2) no . . .
C6 C7 H7B 108(3) no . . .
H7A C7 H7B 111(4) no . . .
C8 C9 H9 117.4(19) no . . .
C10 C9 H9 123.2(19) no . . .
C9 C10 H10 121.1(19) no . . .
C11 C10 H10 118.1(19) no . . .
C10 C11 H11 118.3(19) no . . .
C12 C11 H11 121(2) no . . .
C11 C12 H12 120.9(18) no . . .
C13 C12 H12 120.9(18) no . . .
C15 C16 H16 113(3) no . . .
C17 C16 H16 126(3) no . . .
C16 C17 H17 118(2) no . . .
C18 C17 H17 120(2) no . . .
C17 C18 H18 121.3(19) no . . .
C19 C18 H18 118(2) no . . .
C18 C19 H19 121(3) no . . .
C20 C19 H19 119(3) no . . .
C22 C23 H23 115.1(19) no . . .
C24 C23 H23 123.4(19) no . . .
C23 C24 H24 120(3) no . . .
C25 C24 H24 121(3) no . . .
C25 C26 H26 119.2(19) no . . .
C27 C26 H26 121.4(19) no . . .
C22 C27 H27 120.0(15) no . . .
C26 C27 H27 118.7(15) no . . .
C29 C31 H31A 104(5) no . . .
C29 C31 H31B 124(4) no . . .
C29 C31 H31C 114(6) no . . .
H31A C31 H31B 96(13) no . . .
H31A C31 H31C 96(8) no . . .
H31B C31 H31C 114(9) 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
N4 O1 C28 C3 175.19(18) no . . . .
N4 O1 C28 C30 -0.6(3) no . . . .
C28 O1 N4 C29 0.1(3) no . . . .
C1 N1 C4 C3 27.2(2) no . . . .
C1 N1 C4 C8 155.31(16) no . . . .
C1 N1 C4 C21 -89.37(18) no . . . .
C4 N1 C1 C2 -41.2(2) no . . . .
C4 N1 C1 C7 -162.54(15) no . . . .
C1 N1 C5 C6 42.4(3) no . . . .
C5 N1 C1 C2 85.8(2) no . . . .
C5 N1 C1 C7 -35.6(3) no . . . .
C4 N1 C5 C6 160.90(18) no . . . .
C5 N1 C4 C3 -90.7(3) no . . . .
C5 N1 C4 C8 37.4(3) no . . . .
C5 N1 C4 C21 152.8(2) no . . . .
C20 N2 C21 C4 178.54(18) no . . . .
C20 N2 C21 C14 -0.7(3) no . . . .
C21 N2 C20 C15 -3.2(3) no . . . .
C21 N2 C20 C19 178.06(18) no . . . .
C14 N3 C15 C16 179.25(19) no . . . .
C14 N3 C15 C20 -1.6(3) no . . . .
C15 N3 C14 C13 178.1(2) no . . . .
C15 N3 C14 C21 -2.2(4) no . . . .
O1 N4 C29 C30 0.5(3) no . . . .
O1 N4 C29 C31 -179.05(19) no . . . .
O2 N5 C30 C28 6.0(4) no . . . .
O2 N5 C30 C29 -176.70(19) no . . . .
O3 N5 C30 C28 -174.0(3) no . . . .
O3 N5 C30 C29 3.3(4) no . . . .
N1 C1 C2 C3 37.6(2) no . . . .
N1 C1 C2 C22 163.03(16) no . . . .
N1 C1 C7 C6 14.0(3) no . . . .
C2 C1 C7 C6 -100.9(3) no . . . .
C7 C1 C2 C3 152.6(2) no . . . .
C7 C1 C2 C22 -82.0(3) no . . . .
C1 C2 C3 C4 -20.1(2) no . . . .
C1 C2 C3 C28 -143.67(18) no . . . .
C1 C2 C22 C23 -57.8(3) no . . . .
C1 C2 C22 C27 122.0(2) no . . . .
C3 C2 C22 C23 61.4(3) no . . . .
C3 C2 C22 C27 -118.7(2) no . . . .
C22 C2 C3 C4 -146.41(17) no . . . .
C22 C2 C3 C28 90.0(3) no . . . .
C2 C3 C4 N1 -3.4(2) no . . . .
C2 C3 C4 C8 -134.88(17) no . . . .
C2 C3 C4 C21 113.80(17) no . . . .
C2 C3 C28 O1 20.6(3) no . . . .
C2 C3 C28 C30 -165.1(3) no . . . .
C4 C3 C28 O1 -98.2(3) no . . . .
C4 C3 C28 C30 76.2(3) no . . . .
C28 C3 C4 N1 121.32(18) no . . . .
C28 C3 C4 C8 -10.2(3) no . . . .
C28 C3 C4 C21 -121.47(18) no . . . .
N1 C4 C8 C9 -59.6(3) no . . . .
N1 C4 C8 C13 127.75(19) no . . . .
N1 C4 C21 N2 47.4(3) no . . . .
N1 C4 C21 C14 -133.35(17) no . . . .
C3 C4 C8 C9 65.0(3) no . . . .
C3 C4 C8 C13 -107.67(19) no . . . .
C3 C4 C21 N2 -67.4(3) no . . . .
C3 C4 C21 C14 111.91(18) no . . . .
C8 C4 C21 N2 173.51(19) no . . . .
C8 C4 C21 C14 -7.2(2) no . . . .
C21 C4 C8 C9 -179.23(19) no . . . .
C21 C4 C8 C13 8.1(2) no . . . .
N1 C5 C6 C7 -32.8(3) no . . . .
C5 C6 C7 C1 11.6(4) no . . . .
C4 C8 C9 C10 -171.2(2) no . . . .
C4 C8 C13 C12 171.88(18) no . . . .
C4 C8 C13 C14 -6.2(3) no . . . .
C9 C8 C13 C12 -1.7(4) no . . . .
C9 C8 C13 C14 -179.7(2) no . . . .
C13 C8 C9 C10 1.0(4) no . . . .
C8 C9 C10 C11 0.7(5) no . . . .
C9 C10 C11 C12 -1.9(5) no . . . .
C10 C11 C12 C13 1.3(5) no . . . .
C11 C12 C13 C8 0.5(5) no . . . .
C11 C12 C13 C14 178.1(3) no . . . .
C8 C13 C14 N3 -179.0(2) no . . . .
C8 C13 C14 C21 1.3(3) no . . . .
C12 C13 C14 N3 3.2(5) no . . . .
C12 C13 C14 C21 -176.6(3) no . . . .
N3 C14 C21 N2 3.6(4) no . . . .
N3 C14 C21 C4 -175.7(2) no . . . .
C13 C14 C21 N2 -176.61(19) no . . . .
C13 C14 C21 C4 4.1(3) no . . . .
N3 C15 C16 C17 178.8(3) no . . . .
N3 C15 C20 N2 4.6(4) no . . . .
N3 C15 C20 C19 -176.66(19) no . . . .
C16 C15 C20 N2 -176.3(3) no . . . .
C16 C15 C20 C19 2.5(4) no . . . .
C20 C15 C16 C17 -0.3(5) no . . . .
C15 C16 C17 C18 -1.9(6) no . . . .
C16 C17 C18 C19 2.0(6) no . . . .
C17 C18 C19 C20 0.2(5) no . . . .
C18 C19 C20 N2 176.4(3) no . . . .
C18 C19 C20 C15 -2.4(5) no . . . .
C2 C22 C23 C24 179.49(19) no . . . .
C2 C22 C27 C26 -179.12(19) no . . . .
C23 C22 C27 C26 0.7(4) no . . . .
C27 C22 C23 C24 -0.4(4) no . . . .
C22 C23 C24 C25 -0.4(4) no . . . .
C23 C24 C25 Br1 -176.59(19) no . . . .
C23 C24 C25 C26 0.9(4) no . . . .
Br1 C25 C26 C27 176.92(16) no . . . .
C24 C25 C26 C27 -0.5(4) no . . . .
C25 C26 C27 C22 -0.3(4) no . . . .
O1 C28 C30 N5 178.56(18) no . . . .
O1 C28 C30 C29 0.9(3) no . . . .
C3 C28 C30 N5 3.9(4) no . . . .
C3 C28 C30 C29 -173.8(3) no . . . .
N4 C29 C30 N5 -178.6(2) no . . . .
N4 C29 C30 C28 -0.9(3) no . . . .
C31 C29 C30 N5 0.9(5) no . . . .
C31 C29 C30 C28 178.6(4) 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
O1 N5 3.555(3) no . .
O1 C2 2.780(3) no . .
O1 C4 3.398(3) no . .
O1 C8 3.521(3) no . .
O1 C9 3.250(4) no . .
O1 C22 3.585(3) no . .
O1 C31 3.596(5) no . .
O2 N3 3.546(3) no . .
O2 C3 3.000(3) no . .
O2 C4 3.433(3) no . .
O2 C8 3.392(3) no . .
O2 C13 3.100(3) no . .
O2 C14 3.031(3) no . .
O2 C21 3.269(3) no . .
O2 C28 2.816(3) no . .
O2 C29 3.599(3) no . .
O3 C28 3.540(3) no . .
O3 C29 2.825(3) no . .
O3 C31 2.899(6) no . .
N1 N2 2.961(3) no . .
N1 C9 3.326(4) no . .
N1 C13 3.580(3) no . .
N1 C14 3.530(3) no . .
N1 C28 3.538(3) no . .
N2 N3 2.867(3) no . .
N2 C1 3.155(3) no . .
N2 C3 3.179(3) no . .
N2 C13 3.579(4) no . .
N3 C8 3.586(3) no . .
N3 C12 3.133(4) no . .
N4 N5 3.593(3) no . .
N5 C3 3.252(3) no . .
N5 C8 3.456(3) no . .
N5 C13 3.379(3) no . .
N5 C31 3.217(5) no . .
C1 C21 3.107(4) no . .
C1 C23 3.156(4) no . .
C2 C5 2.995(5) no . .
C2 C6 3.379(5) no . .
C2 C21 3.496(3) no . .
C3 C5 3.308(5) no . .
C3 C9 3.358(4) no . .
C3 C13 3.490(4) no . .
C3 C14 3.476(4) no . .
C3 C23 3.156(4) no . .
C4 C30 3.447(3) no . .
C5 C8 3.027(4) no . .
C5 C9 3.166(5) no . .
C7 C22 3.349(5) no . .
C8 C11 2.766(4) no . .
C8 C28 2.803(3) no . .
C8 C30 3.178(3) no . .
C9 C12 2.794(5) no . .
C9 C28 3.008(4) no . .
C9 C30 3.239(4) no . .
C10 C13 2.740(5) no . .
C14 C16 3.550(5) no . .
C14 C20 2.649(4) no . .
C15 C18 2.783(5) no . .
C15 C21 2.658(4) no . .
C16 C19 2.790(6) no . .
C17 C20 2.784(5) no . .
C19 C21 3.544(5) no . .
C22 C25 2.783(3) no . .
C22 C28 3.373(3) no . .
C23 C26 2.756(4) no . .
C24 C27 2.758(4) no . .
Br1 N1 3.5071(19) no . 4_465
O1 O1 3.285(3) no . 3_655
O2 O3 3.498(3) no . 6_655
O2 C19 3.251(4) no . 6_645
O2 C23 3.521(3) no . 6_645
O2 C31 3.534(6) no . 6_655
O3 O2 3.498(3) no . 6_645
O3 N2 3.369(4) no . 6_645
O3 C20 3.478(4) no . 6_645
O3 C23 3.298(4) no . 6_645
N1 Br1 3.5071(19) no . 4_565
N2 O3 3.369(4) no . 6_655
N3 N3 3.416(3) no . 7_655
N3 C14 3.542(3) no . 7_655
N5 C19 3.248(4) no . 6_645
N5 C20 3.449(3) no . 6_645
C11 C17 3.487(6) no . 7_655
C11 C18 3.397(5) no . 7_655
C12 C17 3.504(5) no . 7_655
C12 C18 3.482(5) no . 7_655
C13 C16 3.379(5) no . 7_655
C14 N3 3.542(3) no . 7_655
C16 C13 3.379(5) no . 7_655
C17 C11 3.487(6) no . 7_655
C17 C12 3.504(5) no . 7_655
C18 C11 3.397(5) no . 7_655
C18 C12 3.482(5) no . 7_655
C18 C28 3.416(5) no . 6_655
C18 C30 3.436(4) no . 6_655
C19 O2 3.251(4) no . 6_655
C19 N5 3.248(4) no . 6_655
C19 C30 3.451(4) no . 6_655
C20 O3 3.478(4) no . 6_655
C20 N5 3.449(3) no . 6_655
C23 O2 3.521(3) no . 6_655
C23 O3 3.298(4) no . 6_655
C23 C31 3.409(5) no . 1_565
C28 C18 3.416(5) no . 6_645
C30 C18 3.436(4) no . 6_645
C30 C19 3.451(4) no . 6_645
C31 O2 3.534(6) no . 6_645
C31 C23 3.409(5) no . 1_545
Br1 H24 2.91(4) no . .
Br1 H26 2.92(4) no . .
O1 H2 2.34(3) no . .
O1 H3 3.04(3) no . .
O1 H5B 3.06(3) no . .
O1 H9 2.75(4) no . .
O1 H27 3.49(3) no . .
O2 H3 2.61(3) no . .
O3 H31A 3.06(10) no . .
O3 H31B 2.55(7) no . .
N1 H2 2.67(3) no . .
N1 H3 3.01(3) no . .
N1 H6A 2.70(4) no . .
N1 H6B 3.10(4) no . .
N1 H7A 3.10(3) no . .
N1 H7B 2.82(5) no . .
N1 H9 3.21(3) no . .
N2 H1 2.61(3) no . .
N2 H3 2.87(3) no . .
N2 H19 2.56(4) no . .
N2 H23 3.24(3) no . .
N3 H12 2.97(3) no . .
N3 H16 2.47(4) no . .
N4 H9 3.20(4) no . .
N4 H31A 2.73(9) no . .
N4 H31B 3.08(6) no . .
N4 H31C 2.53(8) no . .
N5 H3 3.11(3) no . .
N5 H31A 3.46(9) no . .
N5 H31B 3.13(7) no . .
C1 H3 2.80(3) no . .
C1 H5A 3.12(3) no . .
C1 H5B 2.71(3) no . .
C1 H6A 2.95(4) no . .
C1 H6B 3.09(4) no . .
C1 H23 2.93(3) no . .
C2 H5B 2.82(3) no . .
C2 H7A 2.61(4) no . .
C2 H7B 3.23(5) no . .
C2 H23 2.59(3) no . .
C2 H27 2.67(3) no . .
C3 H1 2.69(3) no . .
C3 H5B 3.09(3) no . .
C3 H9 3.29(4) no . .
C3 H23 2.95(3) no . .
C4 H1 2.61(3) no . .
C4 H2 2.90(3) no . .
C4 H5A 2.81(3) no . .
C4 H5B 2.70(3) no . .
C4 H9 2.81(4) no . .
C5 H1 3.10(3) no . .
C5 H2 2.81(3) no . .
C5 H7A 2.96(4) no . .
C5 H7B 3.00(5) no . .
C5 H9 2.74(3) no . .
C6 H1 3.12(3) no . .
C6 H2 3.17(3) no . .
C7 H2 2.62(3) no . .
C7 H5A 3.22(3) no . .
C7 H5B 2.88(3) no . .
C8 H3 3.12(3) no . .
C8 H5A 2.91(3) no . .
C8 H5B 2.99(3) no . .
C8 H10 3.26(3) no . .
C8 H11 3.60(4) no . .
C8 H12 3.21(3) no . .
C9 H5A 2.92(3) no . .
C9 H5B 2.80(3) no . .
C9 H11 3.14(3) no . .
C10 H12 3.18(4) no . .
C11 H9 3.25(4) no . .
C12 H10 3.24(4) no . .
C13 H9 3.22(4) no . .
C13 H11 3.13(4) no . .
C14 H3 3.39(3) no . .
C14 H12 2.78(3) no . .
C15 H17 3.28(5) no . .
C15 H19 3.27(4) no . .
C16 H18 3.28(4) no . .
C17 H19 3.25(4) no . .
C18 H16 3.22(4) no . .
C19 H17 3.28(5) no . .
C20 H16 3.19(4) no . .
C20 H18 3.28(4) no . .
C21 H1 2.92(3) no . .
C21 H3 2.47(3) no . .
C22 H1 2.65(3) no . .
C22 H3 2.55(3) no . .
C22 H7A 3.11(4) no . .
C22 H24 3.27(4) no . .
C22 H26 3.29(3) no . .
C23 H1 2.80(3) no . .
C23 H2 3.21(3) no . .
C23 H3 2.76(3) no . .
C23 H27 3.23(3) no . .
C24 H26 3.25(3) no . .
C25 H23 3.19(3) no . .
C25 H27 3.23(3) no . .
C26 H24 3.25(4) no . .
C27 H2 2.49(3) no . .
C27 H7A 3.47(4) no . .
C27 H23 3.15(3) no . .
C28 H2 2.55(3) no . .
C28 H5B 3.38(3) no . .
C28 H9 2.87(4) no . .
C29 H9 3.50(4) no . .
C30 H3 2.80(3) no . .
C30 H9 3.34(4) no . .
C30 H31A 2.95(7) no . .
C30 H31B 2.87(6) no . .
C30 H31C 3.39(8) no . .
H1 H2 2.71(4) no . .
H1 H3 2.80(4) no . .
H1 H5B 3.57(4) no . .
H1 H6A 3.50(5) no . .
H1 H7A 2.63(4) no . .
H1 H7B 2.19(5) no . .
H1 H23 2.40(4) no . .
H2 H3 2.65(4) no . .
H2 H5B 2.38(4) no . .
H2 H6B 3.33(5) no . .
H2 H7A 2.46(4) no . .
H2 H7B 3.39(5) no . .
H2 H9 3.60(4) no . .
H2 H23 3.42(4) no . .
H2 H27 2.31(4) no . .
H3 H23 2.45(4) no . .
H5A H6A 2.28(5) no . .
H5A H6B 2.54(5) no . .
H5A H9 2.62(5) no . .
H5B H6A 2.83(5) no . .
H5B H6B 2.26(5) no . .
H5B H7A 3.15(5) no . .
H5B H9 2.13(5) no . .
H6A H7A 2.67(5) no . .
H6A H7B 2.13(6) no . .
H6B H7A 2.16(5) no . .
H6B H7B 2.55(6) no . .
H7A H27 3.35(5) no . .
H9 H10 2.39(5) no . .
H10 H11 2.22(5) no . .
H11 H12 2.25(5) no . .
H16 H17 2.35(5) no . .
H17 H18 2.40(6) no . .
H18 H19 2.30(5) no . .
H23 H24 2.34(5) no . .
H26 H27 2.34(4) no . .
Br1 H6A 3.19(4) no . 3_665
Br1 H6A 3.29(4) no . 4_465
Br1 H10 3.01(3) no . 4_455
Br1 H11 3.42(3) no . 4_455
Br1 H16 3.46(4) no . 6_655
O1 H2 3.39(3) no . 3_655
O1 H5B 3.58(3) no . 3_655
O1 H27 3.48(3) no . 3_655
O2 H19 2.92(4) no . 6_645
O2 H23 2.92(3) no . 6_645
O2 H24 3.01(4) no . 6_645
O2 H31B 2.80(7) no . 6_655
O3 H3 3.05(3) no . 6_645
O3 H19 2.92(4) no . 1_545
O3 H23 2.73(3) no . 6_645
O3 H24 3.55(4) no . 6_645
N3 H24 2.73(4) no . 6_645
N4 H2 2.82(3) no . 3_655
N4 H5B 3.19(3) no . 3_655
N4 H6B 3.00(4) no . 3_655
N4 H7A 3.05(4) no . 3_655
N4 H27 2.95(3) no . 3_655
N5 H19 3.26(4) no . 6_645
N5 H23 3.17(3) no . 6_645
N5 H24 3.59(4) no . 6_645
C3 H18 3.46(4) no . 6_645
C6 H16 3.48(4) no . 8_554
C6 H31C 3.35(11) no . 3_655
C7 H7A 3.41(4) no . 3_665
C7 H31C 3.19(13) no . 3_655
C8 H16 3.46(4) no . 7_655
C9 H17 3.45(5) no . 7_655
C10 H17 3.31(4) no . 7_655
C11 H17 3.53(5) no . 7_655
C11 H18 3.40(4) no . 7_655
C12 H11 3.49(3) no . 7_645
C12 H24 3.31(5) no . 6_645
C13 H16 3.47(4) no . 7_655
C13 H24 3.51(5) no . 6_645
C14 H24 3.26(4) no . 6_645
C16 H6B 3.19(4) no . 8_555
C17 H6B 3.59(4) no . 8_555
C18 H3 3.47(3) no . 6_655
C18 H11 3.38(3) no . 7_655
C18 H12 3.58(4) no . 7_655
C19 H12 3.41(4) no . 7_655
C20 H12 3.55(3) no . 7_655
C22 H7B 3.52(4) no . 3_665
C22 H18 2.91(4) no . 6_645
C22 H31C 3.55(7) no . 1_565
C23 H18 2.92(4) no . 6_645
C23 H31A 3.52(9) no . 1_565
C23 H31B 3.24(7) no . 1_565
C23 H31C 2.82(7) no . 1_565
C24 H12 3.48(4) no . 6_655
C24 H18 3.14(4) no . 6_645
C24 H31B 3.44(11) no . 1_565
C24 H31C 3.07(8) no . 1_565
C25 H6A 3.11(4) no . 3_665
C25 H6B 3.54(4) no . 3_665
C25 H7B 3.50(4) no . 3_665
C25 H10 3.36(3) no . 4_455
C25 H11 3.50(3) no . 4_455
C25 H18 3.34(4) no . 6_645
C26 H6A 3.31(4) no . 3_665
C26 H7B 3.06(4) no . 3_665
C26 H10 3.38(4) no . 4_455
C26 H18 3.32(4) no . 6_645
C26 H26 3.41(3) no . 2_555
C27 H7B 3.07(5) no . 3_665
C27 H17 3.58(4) no . 6_645
C27 H18 3.10(4) no . 6_645
C28 H18 3.38(4) no . 6_645
C29 H6B 3.43(4) no . 3_655
C31 H1 3.38(3) no . 1_545
C31 H6B 3.34(4) no . 3_655
C31 H7A 3.27(3) no . 3_655
C31 H19 3.59(4) no . 1_545
C31 H23 3.10(3) no . 1_545
C31 H24 3.52(4) no . 1_545
H1 C31 3.38(3) no . 1_565
H1 H31A 2.79(8) no . 1_565
H1 H31B 3.46(9) no . 1_565
H1 H31C 3.02(7) no . 1_565
H2 O1 3.39(3) no . 3_655
H2 N4 2.82(3) no . 3_655
H3 O3 3.05(3) no . 6_655
H3 C18 3.47(3) no . 6_645
H3 H18 3.02(4) no . 6_645
H3 H19 3.50(5) no . 6_645
H5A H5A 3.10(5) no . 2_655
H5A H6A 3.56(5) no . 2_655
H5A H16 3.16(5) no . 7_655
H5B O1 3.58(3) no . 3_655
H5B N4 3.19(3) no . 3_655
H5B H17 3.35(6) no . 8_554
H6A Br1 3.19(4) no . 3_665
H6A Br1 3.29(4) no . 4_565
H6A C25 3.11(4) no . 3_665
H6A C26 3.31(4) no . 3_665
H6A H5A 3.56(5) no . 2_655
H6A H6A 3.20(5) no . 2_655
H6A H16 3.44(5) no . 8_554
H6A H26 3.41(5) no . 3_665
H6B N4 3.00(4) no . 3_655
H6B C16 3.19(4) no . 8_554
H6B C17 3.59(4) no . 8_554
H6B C25 3.54(4) no . 3_665
H6B C29 3.43(4) no . 3_655
H6B C31 3.34(4) no . 3_655
H6B H16 2.77(5) no . 8_554
H6B H17 3.45(5) no . 8_554
H6B H31C 2.72(11) no . 3_655
H7A N4 3.05(4) no . 3_655
H7A C7 3.41(4) no . 3_665
H7A C31 3.27(3) no . 3_655
H7A H7A 2.98(5) no . 3_665
H7A H7B 3.14(6) no . 3_665
H7A H31A 3.44(12) no . 3_655
H7A H31C 2.44(14) no . 3_655
H7B C22 3.52(4) no . 3_665
H7B C25 3.50(4) no . 3_665
H7B C26 3.06(4) no . 3_665
H7B C27 3.07(5) no . 3_665
H7B H7A 3.14(6) no . 3_665
H7B H26 3.33(6) no . 3_665
H7B H27 3.26(6) no . 3_665
H7B H31A 3.47(11) no . 1_565
H7B H31C 3.55(11) no . 1_565
H7B H31C 3.51(13) no . 3_655
H9 H27 2.98(5) no . 3_655
H10 Br1 3.01(3) no . 4_555
H10 C25 3.36(3) no . 4_555
H10 C26 3.38(4) no . 4_555
H10 H17 3.58(5) no . 7_655
H10 H26 3.04(5) no . 3_655
H10 H26 3.02(5) no . 4_555
H10 H27 3.36(4) no . 3_655
H11 Br1 3.42(3) no . 4_555
H11 C12 3.49(3) no . 7_645
H11 C18 3.38(3) no . 7_655
H11 C25 3.50(3) no . 4_555
H11 H11 3.20(4) no . 7_645
H11 H12 2.82(5) no . 7_645
H11 H18 3.18(5) no . 7_655
H12 C18 3.58(4) no . 7_655
H12 C19 3.41(4) no . 7_655
H12 C20 3.55(3) no . 7_655
H12 C24 3.48(4) no . 6_645
H12 H11 2.82(5) no . 7_645
H12 H24 2.82(6) no . 6_645
H16 Br1 3.46(4) no . 6_645
H16 C6 3.48(4) no . 8_555
H16 C8 3.46(4) no . 7_655
H16 C13 3.47(4) no . 7_655
H16 H5A 3.16(5) no . 7_655
H16 H6A 3.44(5) no . 8_555
H16 H6B 2.77(5) no . 8_555
H16 H24 3.60(5) no . 6_645
H17 C9 3.45(5) no . 7_655
H17 C10 3.31(4) no . 7_655
H17 C11 3.53(5) no . 7_655
H17 C27 3.58(4) no . 6_655
H17 H5B 3.35(6) no . 8_555
H17 H6B 3.45(5) no . 8_555
H17 H10 3.58(5) no . 7_655
H17 H27 3.59(5) no . 6_655
H18 C3 3.46(4) no . 6_655
H18 C11 3.40(4) no . 7_655
H18 C22 2.91(4) no . 6_655
H18 C23 2.92(4) no . 6_655
H18 C24 3.14(4) no . 6_655
H18 C25 3.34(4) no . 6_655
H18 C26 3.32(4) no . 6_655
H18 C27 3.10(4) no . 6_655
H18 C28 3.38(4) no . 6_655
H18 H3 3.02(4) no . 6_655
H18 H11 3.18(5) no . 7_655
H18 H23 3.30(5) no . 6_655
H19 O2 2.92(4) no . 6_655
H19 O3 2.92(4) no . 1_565
H19 N5 3.26(4) no . 6_655
H19 C31 3.59(4) no . 1_565
H19 H3 3.50(5) no . 6_655
H19 H31A 3.16(12) no . 1_565
H19 H31B 3.11(11) no . 1_565
H23 O2 2.92(3) no . 6_655
H23 O3 2.73(3) no . 6_655
H23 N5 3.17(3) no . 6_655
H23 C31 3.10(3) no . 1_565
H23 H18 3.30(5) no . 6_645
H23 H31A 3.08(9) no . 1_565
H23 H31B 2.82(7) no . 1_565
H23 H31C 2.72(8) no . 1_565
H24 O2 3.01(4) no . 6_655
H24 O3 3.55(4) no . 6_655
H24 N3 2.73(4) no . 6_655
H24 N5 3.59(4) no . 6_655
H24 C12 3.31(5) no . 6_655
H24 C13 3.51(5) no . 6_655
H24 C14 3.26(4) no . 6_655
H24 C31 3.52(4) no . 1_565
H24 H12 2.82(6) no . 6_655
H24 H16 3.60(5) no . 6_655
H24 H31B 3.18(13) no . 1_565
H24 H31C 3.17(10) no . 1_565
H26 C26 3.41(3) no . 2_555
H26 H6A 3.41(5) no . 3_665
H26 H7B 3.33(6) no . 3_665
H26 H10 3.04(5) no . 3_655
H26 H10 3.02(5) no . 4_455
H26 H26 2.49(4) no . 2_555
H27 O1 3.48(3) no . 3_655
H27 N4 2.95(3) no . 3_655
H27 H7B 3.26(6) no . 3_665
H27 H9 2.98(5) no . 3_655
H27 H10 3.36(4) no . 3_655
H27 H17 3.59(5) no . 6_645
H31A C23 3.52(9) no . 1_545
H31A H1 2.79(8) no . 1_545
H31A H7A 3.44(12) no . 3_655
H31A H7B 3.47(11) no . 1_545
H31A H19 3.16(12) no . 1_545
H31A H23 3.08(9) no . 1_545
H31B O2 2.80(7) no . 6_645
H31B C23 3.24(7) no . 1_545
H31B C24 3.44(11) no . 1_545
H31B H1 3.46(9) no . 1_545
H31B H19 3.11(11) no . 1_545
H31B H23 2.82(7) no . 1_545
H31B H24 3.18(13) no . 1_545
H31C C6 3.35(11) no . 3_655
H31C C7 3.19(13) no . 3_655
H31C C22 3.55(7) no . 1_545
H31C C23 2.82(7) no . 1_545
H31C C24 3.07(8) no . 1_545
H31C H1 3.02(7) no . 1_545
H31C H6B 2.72(11) no . 3_655
H31C H7A 2.44(14) no . 3_655
H31C H7B 3.55(11) no . 1_545
H31C H7B 3.51(13) no . 3_655
H31C H23 2.72(8) no . 1_545
H31C H24 3.17(10) 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
#==============================================================================
####################################################################### 
# 
# 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_RC-MSR-NSK_in_P21
_database_code_depnum_ccdc_archive 'CCDC 1849303'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H21 Br N4 O4'
_chemical_formula_moiety         'C24 H21 Br N4 O4'
_chemical_formula_weight         509.36
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.8599(6)
_cell_length_b                   20.3405(16)
_cell_length_c                   13.7843(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.269(4)
_cell_angle_gamma                90.0000
_cell_volume                     2197.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18248
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.73
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Chip
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          1.130
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040.00
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_T_max  0.795

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.849
_diffrn_reflns_number            21811
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_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             5031
_reflns_number_gt                3917
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1607
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5031
_refine_ls_number_parameters     302
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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          8.427
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.580
_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
Br Br -0.2901 2.4595
;
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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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)
;

#==============================================================================
# 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 0.39960(5) 0.07885(2) 0.09516(2) 0.06631(18) Uani 1.0 4 d . . .
O2 O 0.0915(3) 0.07710(8) 0.53209(15) 0.0410(5) Uani 1.0 4 d . . .
O3 O 0.3293(3) 0.23776(9) 0.26369(14) 0.0398(5) Uani 1.0 4 d . . .
O4 O -0.0988(3) 0.23747(11) 0.4147(2) 0.0645(7) Uani 1.0 4 d . . .
O5 O -0.1595(4) 0.32658(12) 0.3355(3) 0.0783(8) Uani 1.0 4 d . . .
N6 N -0.0663(3) 0.28033(11) 0.35671(19) 0.0434(6) Uani 1.0 4 d . . .
N7 N 0.3084(4) 0.30220(11) 0.22502(19) 0.0463(6) Uani 1.0 4 d . . .
N8 N 0.1248(3) 0.17623(12) 0.61020(17) 0.0389(6) Uani 1.0 4 d . . .
N9 N 0.4340(3) 0.11793(9) 0.47652(14) 0.0283(5) Uani 1.0 4 d . . .
C10 C 0.2217(4) 0.03840(13) 0.15938(19) 0.0369(6) Uani 1.0 4 d . . .
C11 C 0.1265(4) -0.00957(15) 0.1076(2) 0.0493(7) Uani 1.0 4 d . . .
C12 C -0.0068(5) -0.03996(15) 0.1492(3) 0.0507(8) Uani 1.0 4 d . . .
C13 C -0.0420(4) -0.02442(13) 0.2424(3) 0.0426(7) Uani 1.0 4 d . . .
C14 C 0.0560(3) 0.02182(12) 0.29484(19) 0.0326(6) Uani 1.0 4 d . . .
C15 C 0.1883(3) 0.05550(11) 0.25423(18) 0.0288(5) Uani 1.0 4 d . . .
C16 C 0.2967(3) 0.10296(11) 0.31605(17) 0.0273(5) Uani 1.0 4 d . . .
C17 C 0.3956(3) 0.06713(11) 0.40239(18) 0.0287(5) Uani 1.0 4 d . . .
C18 C 0.5679(4) 0.03938(13) 0.3789(2) 0.0396(6) Uani 1.0 4 d . . .
C19 C 0.6999(4) 0.08903(15) 0.4225(3) 0.0514(8) Uani 1.0 4 d . . .
C20 C 0.5966(3) 0.14794(13) 0.4509(2) 0.0376(6) Uani 1.0 4 d . . .
C21 C 0.2856(3) 0.16141(11) 0.47437(16) 0.0260(5) Uani 1.0 4 d . . .
C22 C 0.1978(3) 0.15803(11) 0.36527(16) 0.0259(5) Uani 1.0 4 d . . .
C23 C 0.1964(3) 0.22232(11) 0.31492(17) 0.0273(5) Uani 1.0 4 d . . .
C24 C 0.0895(3) 0.27512(11) 0.30950(18) 0.0309(5) Uani 1.0 4 d . . .
C25 C 0.1629(4) 0.32332(12) 0.25247(19) 0.0358(6) Uani 1.0 4 d . . .
C26 C 0.1023(5) 0.39025(14) 0.2226(3) 0.0508(8) Uani 1.0 4 d . . .
C27 C 0.1544(3) 0.13129(12) 0.54080(17) 0.0297(5) Uani 1.0 4 d . . .
C28 C 0.2179(3) 0.23393(12) 0.59958(18) 0.0346(6) Uani 1.0 4 d . . .
C29 C 0.3159(3) 0.22829(12) 0.51984(18) 0.0313(5) Uani 1.0 4 d . . .
C30 C 0.4205(4) 0.28058(13) 0.4981(2) 0.0403(6) Uani 1.0 4 d . . .
C31 C 0.4244(5) 0.33627(14) 0.5567(3) 0.0494(8) Uani 1.0 4 d . . .
C32 C 0.3257(5) 0.34030(15) 0.6345(3) 0.0525(8) Uani 1.0 4 d . . .
C33 C 0.2180(4) 0.28927(15) 0.6571(3) 0.0486(7) Uani 1.0 4 d . . .
H11 H 0.1529 -0.0210 0.0451 0.0591 Uiso 1.0 4 calc R . .
H12 H -0.0729 -0.0710 0.1141 0.0608 Uiso 1.0 4 calc R . .
H13 H -0.1319 -0.0450 0.2705 0.0511 Uiso 1.0 4 calc R . .
H14 H 0.0330 0.0307 0.3588 0.0392 Uiso 1.0 4 calc R . .
H16 H 0.3795 0.1233 0.2756 0.0327 Uiso 1.0 4 calc R . .
H17 H 0.3247 0.0325 0.4280 0.0344 Uiso 1.0 4 calc R . .
H18A H 0.5864 -0.0036 0.4082 0.0475 Uiso 1.0 4 calc R . .
H18B H 0.5746 0.0356 0.3092 0.0475 Uiso 1.0 4 calc R . .
H19A H 0.7790 0.1013 0.3749 0.0617 Uiso 1.0 4 calc R . .
H19B H 0.7638 0.0706 0.4789 0.0617 Uiso 1.0 4 calc R . .
H20A H 0.6528 0.1708 0.5061 0.0451 Uiso 1.0 4 calc R . .
H20B H 0.5779 0.1784 0.3970 0.0451 Uiso 1.0 4 calc R . .
H22 H 0.0794 0.1436 0.3685 0.0311 Uiso 1.0 4 calc R . .
H26A H 0.0881 0.3926 0.1529 0.0610 Uiso 1.0 4 calc R . .
H26B H 0.1846 0.4224 0.2464 0.0610 Uiso 1.0 4 calc R . .
H26C H -0.0050 0.3989 0.2492 0.0610 Uiso 1.0 4 calc R . .
H30 H 0.4870 0.2783 0.4451 0.0484 Uiso 1.0 4 calc R . .
H31 H 0.4949 0.3713 0.5430 0.0593 Uiso 1.0 4 calc R . .
H32 H 0.3309 0.3780 0.6728 0.0630 Uiso 1.0 4 calc R . .
H33 H 0.1491 0.2924 0.7089 0.0583 Uiso 1.0 4 calc R . .
H8 H 0.045(5) 0.1712(15) 0.653(3) 0.062(9) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_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 C10 1.897(3) yes . .
O2 C27 1.210(3) yes . .
O3 N7 1.420(3) yes . .
O3 C23 1.341(3) yes . .
O4 N6 1.222(4) yes . .
O5 N6 1.214(4) yes . .
N6 C24 1.433(4) yes . .
N7 C25 1.304(4) yes . .
N8 C27 1.356(4) yes . .
N8 C28 1.397(4) yes . .
N9 C17 1.469(3) yes . .
N9 C20 1.483(4) yes . .
N9 C21 1.463(3) yes . .
C10 C11 1.394(4) yes . .
C10 C15 1.397(4) yes . .
C11 C12 1.378(5) yes . .
C12 C13 1.371(5) yes . .
C13 C14 1.385(4) yes . .
C14 C15 1.397(4) yes . .
C15 C16 1.509(4) yes . .
C16 C17 1.554(4) yes . .
C16 C22 1.549(4) yes . .
C17 C18 1.524(4) yes . .
C18 C19 1.537(4) yes . .
C19 C20 1.515(4) yes . .
C21 C22 1.609(3) yes . .
C21 C27 1.555(4) yes . .
C21 C29 1.509(4) yes . .
C22 C23 1.480(4) yes . .
C23 C24 1.362(4) yes . .
C24 C25 1.407(4) yes . .
C25 C26 1.490(4) yes . .
C28 C29 1.393(4) yes . .
C28 C33 1.377(4) yes . .
C29 C30 1.390(4) yes . .
C30 C31 1.390(4) yes . .
C31 C32 1.372(5) yes . .
C32 C33 1.389(5) yes . .
N8 H8 0.90(4) no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.970 no . .
C20 H20B 0.970 no . .
C22 H22 0.980 no . .
C26 H26A 0.960 no . .
C26 H26B 0.960 no . .
C26 H26C 0.960 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 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
N7 O3 C23 109.92(19) yes . . .
O4 N6 O5 123.9(3) yes . . .
O4 N6 C24 118.1(3) yes . . .
O5 N6 C24 117.9(3) yes . . .
O3 N7 C25 106.0(3) yes . . .
C27 N8 C28 112.0(3) yes . . .
C17 N9 C20 105.08(19) yes . . .
C17 N9 C21 106.78(17) yes . . .
C20 N9 C21 116.54(18) yes . . .
Br1 C10 C11 116.8(2) yes . . .
Br1 C10 C15 121.68(19) yes . . .
C11 C10 C15 121.5(3) yes . . .
C10 C11 C12 119.8(3) yes . . .
C11 C12 C13 119.9(3) yes . . .
C12 C13 C14 120.2(3) yes . . .
C13 C14 C15 121.7(3) yes . . .
C10 C15 C14 116.8(3) yes . . .
C10 C15 C16 123.4(3) yes . . .
C14 C15 C16 119.6(3) yes . . .
C15 C16 C17 111.21(19) yes . . .
C15 C16 C22 115.44(19) yes . . .
C17 C16 C22 104.03(19) yes . . .
N9 C17 C16 105.56(18) yes . . .
N9 C17 C18 105.56(19) yes . . .
C16 C17 C18 114.4(2) yes . . .
C17 C18 C19 105.0(3) yes . . .
C18 C19 C20 105.2(3) yes . . .
N9 C20 C19 102.9(2) yes . . .
N9 C21 C22 106.20(18) yes . . .
N9 C21 C27 108.23(18) yes . . .
N9 C21 C29 115.79(19) yes . . .
C22 C21 C27 106.07(17) yes . . .
C22 C21 C29 118.06(19) yes . . .
C27 C21 C29 101.65(19) yes . . .
C16 C22 C21 104.26(17) yes . . .
C16 C22 C23 114.8(2) yes . . .
C21 C22 C23 112.85(18) yes . . .
O3 C23 C22 118.3(2) yes . . .
O3 C23 C24 106.7(2) yes . . .
C22 C23 C24 134.9(3) yes . . .
N6 C24 C23 125.3(3) yes . . .
N6 C24 C25 127.0(3) yes . . .
C23 C24 C25 107.7(3) yes . . .
N7 C25 C24 109.7(3) yes . . .
N7 C25 C26 119.3(3) yes . . .
C24 C25 C26 130.9(3) yes . . .
O2 C27 N8 126.4(3) yes . . .
O2 C27 C21 125.8(3) yes . . .
N8 C27 C21 107.8(2) yes . . .
N8 C28 C29 109.8(3) yes . . .
N8 C28 C33 127.2(3) yes . . .
C29 C28 C33 123.0(3) yes . . .
C21 C29 C28 108.8(2) yes . . .
C21 C29 C30 132.7(3) yes . . .
C28 C29 C30 118.5(3) yes . . .
C29 C30 C31 119.1(3) yes . . .
C30 C31 C32 120.9(3) yes . . .
C31 C32 C33 121.4(3) yes . . .
C28 C33 C32 117.1(3) yes . . .
C27 N8 H8 123(2) no . . .
C28 N8 H8 124(2) no . . .
C10 C11 H11 120.101 no . . .
C12 C11 H11 120.099 no . . .
C11 C12 H12 120.030 no . . .
C13 C12 H12 120.029 no . . .
C12 C13 H13 119.909 no . . .
C14 C13 H13 119.901 no . . .
C13 C14 H14 119.147 no . . .
C15 C14 H14 119.147 no . . .
C15 C16 H16 108.643 no . . .
C17 C16 H16 108.638 no . . .
C22 C16 H16 108.642 no . . .
N9 C17 H17 110.370 no . . .
C16 C17 H17 110.359 no . . .
C18 C17 H17 110.369 no . . .
C17 C18 H18A 110.750 no . . .
C17 C18 H18B 110.753 no . . .
C19 C18 H18A 110.749 no . . .
C19 C18 H18B 110.753 no . . .
H18A C18 H18B 108.836 no . . .
C18 C19 H19A 110.706 no . . .
C18 C19 H19B 110.702 no . . .
C20 C19 H19A 110.720 no . . .
C20 C19 H19B 110.719 no . . .
H19A C19 H19B 108.812 no . . .
N9 C20 H20A 111.170 no . . .
N9 C20 H20B 111.180 no . . .
C19 C20 H20A 111.174 no . . .
C19 C20 H20B 111.182 no . . .
H20A C20 H20B 109.115 no . . .
C16 C22 H22 108.209 no . . .
C21 C22 H22 108.201 no . . .
C23 C22 H22 108.206 no . . .
C25 C26 H26A 109.477 no . . .
C25 C26 H26B 109.477 no . . .
C25 C26 H26C 109.476 no . . .
H26A C26 H26B 109.461 no . . .
H26A C26 H26C 109.464 no . . .
H26B C26 H26C 109.472 no . . .
C29 C30 H30 120.463 no . . .
C31 C30 H30 120.459 no . . .
C30 C31 H31 119.560 no . . .
C32 C31 H31 119.555 no . . .
C31 C32 H32 119.316 no . . .
C33 C32 H32 119.320 no . . .
C28 C33 H33 121.450 no . . .
C32 C33 H33 121.455 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
N7 O3 C23 C22 -177.19(17) no . . . .
N7 O3 C23 C24 0.5(3) no . . . .
C23 O3 N7 C25 -1.0(3) no . . . .
O4 N6 C24 C23 8.1(4) no . . . .
O4 N6 C24 C25 -169.7(3) no . . . .
O5 N6 C24 C23 -170.7(3) no . . . .
O5 N6 C24 C25 11.5(4) no . . . .
O3 N7 C25 C24 1.1(3) no . . . .
O3 N7 C25 C26 -179.53(18) no . . . .
C27 N8 C28 C29 -0.2(3) no . . . .
C27 N8 C28 C33 179.9(2) no . . . .
C28 N8 C27 O2 180.0(2) no . . . .
C28 N8 C27 C21 0.6(3) no . . . .
C17 N9 C20 C19 -41.2(2) no . . . .
C20 N9 C17 C16 -86.63(19) no . . . .
C20 N9 C17 C18 34.9(2) no . . . .
C17 N9 C21 C22 -27.9(2) no . . . .
C17 N9 C21 C27 85.65(19) no . . . .
C17 N9 C21 C29 -161.06(17) no . . . .
C21 N9 C17 C16 37.7(2) no . . . .
C21 N9 C17 C18 159.24(16) no . . . .
C20 N9 C21 C22 89.2(2) no . . . .
C20 N9 C21 C27 -157.32(18) no . . . .
C20 N9 C21 C29 -44.0(3) no . . . .
C21 N9 C20 C19 -159.15(17) no . . . .
Br1 C10 C11 C12 -178.69(18) no . . . .
Br1 C10 C15 C14 -179.05(14) no . . . .
Br1 C10 C15 C16 -4.8(4) no . . . .
C11 C10 C15 C14 0.5(4) no . . . .
C11 C10 C15 C16 174.8(3) no . . . .
C15 C10 C11 C12 1.7(4) no . . . .
C10 C11 C12 C13 -2.0(5) no . . . .
C11 C12 C13 C14 0.1(5) no . . . .
C12 C13 C14 C15 2.2(4) no . . . .
C13 C14 C15 C10 -2.5(4) no . . . .
C13 C14 C15 C16 -177.0(2) no . . . .
C10 C15 C16 C17 -111.3(3) no . . . .
C10 C15 C16 C22 130.5(3) no . . . .
C14 C15 C16 C17 62.8(3) no . . . .
C14 C15 C16 C22 -55.4(3) no . . . .
C15 C16 C17 N9 -156.63(18) no . . . .
C15 C16 C17 C18 87.8(3) no . . . .
C15 C16 C22 C21 136.46(18) no . . . .
C15 C16 C22 C23 -99.5(3) no . . . .
C17 C16 C22 C21 14.3(2) no . . . .
C17 C16 C22 C23 138.33(17) no . . . .
C22 C16 C17 N9 -31.7(2) no . . . .
C22 C16 C17 C18 -147.34(17) no . . . .
N9 C17 C18 C19 -14.5(3) no . . . .
C16 C17 C18 C19 101.1(2) no . . . .
C17 C18 C19 C20 -10.4(3) no . . . .
C18 C19 C20 N9 31.2(3) no . . . .
N9 C21 C22 C16 7.4(2) no . . . .
N9 C21 C22 C23 -117.86(18) no . . . .
N9 C21 C27 O2 -57.7(3) no . . . .
N9 C21 C27 N8 121.76(18) no . . . .
N9 C21 C29 C28 -116.5(2) no . . . .
N9 C21 C29 C30 61.9(4) no . . . .
C22 C21 C27 O2 55.9(3) no . . . .
C22 C21 C27 N8 -124.63(17) no . . . .
C27 C21 C22 C16 -107.59(18) no . . . .
C27 C21 C22 C23 127.14(18) no . . . .
C22 C21 C29 C28 116.0(2) no . . . .
C22 C21 C29 C30 -65.6(4) no . . . .
C29 C21 C22 C16 139.35(19) no . . . .
C29 C21 C22 C23 14.1(3) no . . . .
C27 C21 C29 C28 0.5(3) no . . . .
C27 C21 C29 C30 178.9(3) no . . . .
C29 C21 C27 O2 179.9(2) no . . . .
C29 C21 C27 N8 -0.6(3) no . . . .
C16 C22 C23 O3 -29.2(3) no . . . .
C16 C22 C23 C24 153.9(3) no . . . .
C21 C22 C23 O3 90.1(3) no . . . .
C21 C22 C23 C24 -86.8(3) no . . . .
O3 C23 C24 N6 -177.97(19) no . . . .
O3 C23 C24 C25 0.2(3) no . . . .
C22 C23 C24 N6 -0.8(5) no . . . .
C22 C23 C24 C25 177.3(3) no . . . .
N6 C24 C25 N7 177.3(3) no . . . .
N6 C24 C25 C26 -2.0(5) no . . . .
C23 C24 C25 N7 -0.9(3) no . . . .
C23 C24 C25 C26 179.9(3) no . . . .
N8 C28 C29 C21 -0.2(3) no . . . .
N8 C28 C29 C30 -178.90(19) no . . . .
N8 C28 C33 C32 178.0(3) no . . . .
C29 C28 C33 C32 -1.8(4) no . . . .
C33 C28 C29 C21 179.6(3) no . . . .
C33 C28 C29 C30 0.9(4) no . . . .
C21 C29 C30 C31 -178.0(3) no . . . .
C28 C29 C30 C31 0.3(4) no . . . .
C29 C30 C31 C32 -0.6(4) no . . . .
C30 C31 C32 C33 -0.3(5) no . . . .
C31 C32 C33 C28 1.5(5) 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 C16 3.245(3) no . .
O2 N9 2.972(3) no . .
O2 C14 3.450(4) no . .
O2 C16 3.530(4) no . .
O2 C17 3.096(4) no . .
O2 C22 2.997(3) no . .
O2 C28 3.448(3) no . .
O2 C29 3.556(3) no . .
O3 N6 3.558(3) no . .
O3 C16 2.852(3) no . .
O3 C21 3.334(3) no . .
O3 C29 3.545(4) no . .
O3 C30 3.372(4) no . .
O4 N8 3.347(4) no . .
O4 C21 3.439(4) no . .
O4 C22 2.957(4) no . .
O4 C23 2.801(4) no . .
O4 C27 3.337(4) no . .
O4 C28 3.429(4) no . .
O4 C29 3.473(4) no . .
O5 C23 3.539(4) no . .
O5 C25 2.858(4) no . .
O5 C26 2.968(5) no . .
N6 C22 3.237(4) no . .
N6 C26 3.246(4) no . .
N8 N9 3.373(4) no . .
N8 C22 3.486(4) no . .
N8 C30 3.582(4) no . .
N9 C23 3.513(3) no . .
N9 C28 3.429(4) no . .
N9 C30 3.324(4) no . .
C10 C13 2.755(4) no . .
C10 C17 3.570(4) no . .
C11 C14 2.755(4) no . .
C12 C15 2.809(4) no . .
C14 C17 3.096(4) no . .
C14 C22 3.115(4) no . .
C15 C18 3.346(4) no . .
C15 C23 3.494(4) no . .
C16 C19 3.403(4) no . .
C16 C20 3.032(4) no . .
C16 C27 3.420(4) no . .
C17 C27 3.078(4) no . .
C20 C22 3.273(4) no . .
C20 C29 2.959(4) no . .
C20 C30 3.123(4) no . .
C21 C24 3.517(4) no . .
C22 C28 3.573(4) no . .
C22 C30 3.486(4) no . .
C23 C29 2.912(4) no . .
C23 C30 3.197(4) no . .
C24 C29 3.422(4) no . .
C24 C30 3.540(4) no . .
C28 C31 2.731(4) no . .
C29 C32 2.770(4) no . .
C30 C33 2.809(5) no . .
O2 O2 3.535(3) no . 3_556
O2 C13 3.338(4) no . 3_556
O2 C14 3.390(4) no . 3_556
O2 C19 3.335(4) no . 1_455
O3 C33 3.530(4) no . 4_554
O4 C19 3.414(4) no . 1_455
O4 C20 3.078(4) no . 1_455
O5 N8 3.426(4) no . 4_454
O5 C28 3.543(4) no . 4_454
O5 C33 3.489(5) no . 4_454
N6 C33 3.428(4) no . 4_454
N7 N8 3.077(4) no . 4_554
N8 O5 3.426(4) no . 4_555
N8 N7 3.077(4) no . 4_455
N9 C26 3.552(4) no . 4_555
C11 C11 3.468(4) no . 3_555
C13 O2 3.338(4) no . 3_556
C14 O2 3.390(4) no . 3_556
C18 C26 3.559(4) no . 2_545
C19 O2 3.335(4) no . 1_655
C19 O4 3.414(4) no . 1_655
C20 O4 3.078(4) no . 1_655
C26 N9 3.552(4) no . 4_454
C26 C18 3.559(4) no . 2_555
C28 O5 3.543(4) no . 4_555
C33 O3 3.530(4) no . 4_455
C33 O5 3.489(5) no . 4_555
C33 N6 3.428(4) no . 4_555
Br1 H11 2.8574 no . .
Br1 H16 2.6619 no . .
Br1 H18B 3.2808 no . .
O2 H14 2.5783 no . .
O2 H17 2.5758 no . .
O2 H22 2.6247 no . .
O2 H8 2.58(4) no . .
O3 H16 2.3641 no . .
O3 H20B 2.8492 no . .
O3 H22 3.1684 no . .
O3 H30 2.8303 no . .
O4 H22 2.4793 no . .
O5 H26A 3.5578 no . .
O5 H26C 2.2956 no . .
N6 H22 3.0081 no . .
N6 H26C 2.8900 no . .
N7 H26A 2.6670 no . .
N7 H26B 2.6553 no . .
N7 H26C 3.1887 no . .
N7 H30 3.2830 no . .
N8 H22 3.3895 no . .
N8 H33 2.7253 no . .
N9 H16 2.7737 no . .
N9 H18A 2.9333 no . .
N9 H18B 3.1186 no . .
N9 H19A 3.1616 no . .
N9 H19B 2.7631 no . .
N9 H22 3.1045 no . .
N9 H30 3.3214 no . .
C10 H12 3.2384 no . .
C10 H14 3.2223 no . .
C10 H16 2.6059 no . .
C10 H18B 3.3324 no . .
C11 H13 3.2193 no . .
C12 H14 3.2209 no . .
C13 H11 3.2192 no . .
C14 H12 3.2285 no . .
C14 H16 3.3016 no . .
C14 H17 2.7022 no . .
C14 H22 2.6780 no . .
C15 H11 3.2694 no . .
C15 H13 3.2630 no . .
C15 H17 2.5929 no . .
C15 H18B 3.1000 no . .
C15 H22 2.5740 no . .
C16 H14 2.6429 no . .
C16 H18A 3.3268 no . .
C16 H18B 2.5857 no . .
C16 H20B 2.8496 no . .
C17 H14 2.9626 no . .
C17 H19A 3.1434 no . .
C17 H19B 3.0068 no . .
C17 H20A 3.1861 no . .
C17 H20B 2.6833 no . .
C17 H22 2.9391 no . .
C18 H16 2.6127 no . .
C18 H20A 3.2395 no . .
C18 H20B 2.8399 no . .
C19 H16 3.1893 no . .
C19 H17 3.1711 no . .
C20 H16 2.8968 no . .
C20 H17 3.1749 no . .
C20 H18A 3.1388 no . .
C20 H18B 3.0030 no . .
C20 H30 2.7880 no . .
C21 H16 2.9927 no . .
C21 H17 2.7218 no . .
C21 H20A 2.8938 no . .
C21 H20B 2.6271 no . .
C21 H30 2.9016 no . .
C21 H8 3.22(4) no . .
C22 H14 2.8944 no . .
C22 H17 2.8520 no . .
C22 H20B 3.0157 no . .
C22 H30 3.4630 no . .
C23 H16 2.5562 no . .
C23 H20B 3.2504 no . .
C23 H30 3.0209 no . .
C24 H22 2.7994 no . .
C24 H26A 3.2202 no . .
C24 H26B 3.2218 no . .
C24 H26C 2.7367 no . .
C24 H30 3.5199 no . .
C27 H14 3.3223 no . .
C27 H17 2.9255 no . .
C27 H22 2.4166 no . .
C28 H30 3.2387 no . .
C28 H32 3.2028 no . .
C29 H20A 2.9134 no . .
C29 H20B 2.9416 no . .
C29 H22 3.1933 no . .
C29 H31 3.2360 no . .
C29 H33 3.2739 no . .
C29 H8 3.13(4) no . .
C30 H20A 2.8807 no . .
C30 H20B 2.8364 no . .
C30 H32 3.2359 no . .
C31 H33 3.2495 no . .
C32 H30 3.2402 no . .
C33 H31 3.2407 no . .
C33 H8 2.76(4) no . .
H11 H12 2.3097 no . .
H12 H13 2.3004 no . .
H13 H14 2.3013 no . .
H14 H16 3.5701 no . .
H14 H17 2.4173 no . .
H14 H22 2.3274 no . .
H16 H17 2.8548 no . .
H16 H18A 3.4952 no . .
H16 H18B 2.3761 no . .
H16 H19A 3.3611 no . .
H16 H20B 2.4707 no . .
H16 H22 2.7969 no . .
H17 H18A 2.2201 no . .
H17 H18B 2.6498 no . .
H17 H19B 3.5558 no . .
H17 H22 3.0428 no . .
H18A H19A 2.6768 no . .
H18A H19B 2.2301 no . .
H18B H19A 2.2303 no . .
H18B H19B 2.7709 no . .
H18B H20B 3.1472 no . .
H19A H20A 2.5538 no . .
H19A H20B 2.2635 no . .
H19B H20A 2.2601 no . .
H19B H20B 2.8241 no . .
H20A H30 2.6501 no . .
H20B H30 2.2694 no . .
H30 H31 2.3204 no . .
H31 H32 2.2858 no . .
H32 H33 2.3301 no . .
H33 H8 2.6923 no . .
Br1 H31 3.3649 no . 4_454
Br1 H32 3.5875 no . 4_554
Br1 H33 3.5650 no . 4_554
O2 H13 2.7938 no . 3_556
O2 H14 2.8719 no . 3_556
O2 H18A 3.0018 no . 3_656
O2 H19A 3.1904 no . 1_455
O2 H19B 2.6278 no . 1_455
O2 H19B 3.2198 no . 3_656
O3 H33 2.7465 no . 4_554
O3 H8 3.01(4) no . 4_554
O4 H19A 2.9686 no . 1_455
O4 H20A 2.7571 no . 1_455
O4 H20B 2.8044 no . 1_455
O4 H30 3.4162 no . 1_455
O4 H33 3.3914 no . 4_454
O5 H12 3.0768 no . 2_455
O5 H13 3.3599 no . 2_455
O5 H30 3.4049 no . 1_455
O5 H33 3.2818 no . 4_454
O5 H8 3.30(4) no . 4_454
N6 H20B 3.5574 no . 1_455
N6 H33 3.2653 no . 4_454
N7 H20A 3.2177 no . 4_454
N7 H33 3.3176 no . 4_554
N7 H8 2.24(4) no . 4_554
N8 H13 3.1337 no . 3_556
N9 H18A 2.8274 no . 3_656
N9 H26A 2.6431 no . 4_555
C10 H26B 2.7670 no . 2_545
C10 H31 2.9498 no . 4_454
C10 H32 3.5280 no . 4_454
C11 H11 2.9922 no . 3_555
C11 H12 3.4646 no . 3_555
C11 H26B 2.7796 no . 2_545
C11 H31 3.2864 no . 2_545
C11 H31 3.1047 no . 4_454
C12 H11 3.0942 no . 3_555
C12 H26B 2.9206 no . 2_545
C12 H31 3.2131 no . 2_545
C12 H32 3.5569 no . 4_454
C13 H18B 3.4402 no . 1_455
C13 H19A 3.4984 no . 1_455
C13 H26B 3.0037 no . 2_545
C13 H32 3.2632 no . 4_454
C13 H8 3.32(4) no . 3_556
C14 H19A 2.9879 no . 1_455
C14 H26B 2.9577 no . 2_545
C14 H32 3.1096 no . 4_454
C15 H26B 2.8867 no . 2_545
C15 H31 3.5140 no . 4_454
C15 H32 3.2424 no . 4_454
C17 H18A 2.9070 no . 3_656
C17 H19B 3.5212 no . 3_656
C18 H13 3.3580 no . 1_655
C18 H17 3.0982 no . 3_656
C18 H18A 3.3377 no . 3_656
C18 H26A 3.2444 no . 2_545
C18 H26B 3.4755 no . 2_545
C18 H26C 3.3762 no . 2_545
C19 H14 3.0624 no . 1_655
C19 H17 3.2336 no . 3_656
C19 H22 3.3187 no . 1_655
C19 H26A 3.3787 no . 4_555
C20 H26A 2.9098 no . 4_555
C21 H26A 3.4712 no . 4_555
C22 H19A 3.4997 no . 1_455
C25 H20A 3.3933 no . 4_454
C25 H8 3.40(4) no . 4_554
C26 H18A 3.1159 no . 2_555
C26 H18B 3.2821 no . 2_555
C26 H20A 3.2840 no . 4_454
C27 H13 3.1541 no . 3_556
C27 H18A 3.3429 no . 3_656
C27 H19B 3.3592 no . 1_455
C31 H11 3.2615 no . 2_555
C31 H12 3.2970 no . 2_555
C32 H19A 3.5644 no . 4_455
H11 C11 2.9922 no . 3_555
H11 C12 3.0942 no . 3_555
H11 C31 3.2615 no . 2_545
H11 H11 2.7591 no . 3_555
H11 H12 2.9169 no . 3_555
H11 H26B 3.2657 no . 2_545
H11 H31 2.7231 no . 2_545
H11 H31 3.2891 no . 4_454
H12 O5 3.0768 no . 2_445
H12 C11 3.4646 no . 3_555
H12 C31 3.2970 no . 2_545
H12 H11 2.9169 no . 3_555
H12 H26B 3.4868 no . 2_545
H12 H30 3.2556 no . 2_545
H12 H31 2.5769 no . 2_545
H13 O2 2.7938 no . 3_556
H13 O5 3.3599 no . 2_445
H13 N8 3.1337 no . 3_556
H13 C18 3.3580 no . 1_455
H13 C27 3.1541 no . 3_556
H13 H18A 3.1369 no . 1_455
H13 H18B 2.9120 no . 1_455
H13 H19A 3.4015 no . 1_455
H13 H26C 3.0672 no . 2_445
H13 H8 2.8409 no . 3_556
H14 O2 2.8719 no . 3_556
H14 C19 3.0624 no . 1_455
H14 H19A 2.4831 no . 1_455
H14 H19B 2.8986 no . 1_455
H14 H19B 3.3567 no . 3_656
H14 H26B 3.5161 no . 2_545
H14 H32 3.4552 no . 4_454
H16 H33 2.9267 no . 4_554
H17 C18 3.0982 no . 3_656
H17 C19 3.2336 no . 3_656
H17 H17 3.5306 no . 3_656
H17 H18A 2.3868 no . 3_656
H17 H19B 2.5808 no . 3_656
H17 H26A 3.1497 no . 2_545
H17 H26B 3.2833 no . 2_545
H18A O2 3.0018 no . 3_656
H18A N9 2.8274 no . 3_656
H18A C17 2.9070 no . 3_656
H18A C18 3.3377 no . 3_656
H18A C26 3.1159 no . 2_545
H18A C27 3.3429 no . 3_656
H18A H13 3.1369 no . 1_655
H18A H17 2.3868 no . 3_656
H18A H18A 2.9641 no . 3_656
H18A H19B 3.5343 no . 3_656
H18A H26A 2.6212 no . 2_545
H18A H26B 3.2664 no . 2_545
H18A H26C 2.9729 no . 2_545
H18B C13 3.4402 no . 1_655
H18B C26 3.2821 no . 2_545
H18B H13 2.9120 no . 1_655
H18B H26A 3.2347 no . 2_545
H18B H26B 3.1318 no . 2_545
H18B H26C 2.9346 no . 2_545
H18B H32 3.3539 no . 4_554
H19A O2 3.1904 no . 1_655
H19A O4 2.9686 no . 1_655
H19A C13 3.4984 no . 1_655
H19A C14 2.9879 no . 1_655
H19A C22 3.4997 no . 1_655
H19A C32 3.5644 no . 4_554
H19A H13 3.4015 no . 1_655
H19A H14 2.4831 no . 1_655
H19A H22 2.5204 no . 1_655
H19A H32 2.8757 no . 4_554
H19A H33 3.2566 no . 4_554
H19B O2 2.6278 no . 1_655
H19B O2 3.2198 no . 3_656
H19B C17 3.5212 no . 3_656
H19B C27 3.3592 no . 1_655
H19B H14 2.8986 no . 1_655
H19B H14 3.3567 no . 3_656
H19B H17 2.5808 no . 3_656
H19B H18A 3.5343 no . 3_656
H19B H22 3.3520 no . 1_655
H19B H26A 2.9513 no . 4_555
H20A O4 2.7571 no . 1_655
H20A N7 3.2177 no . 4_555
H20A C25 3.3933 no . 4_555
H20A C26 3.2840 no . 4_555
H20A H26A 2.4847 no . 4_555
H20A H8 3.5574 no . 1_655
H20B O4 2.8044 no . 1_655
H20B N6 3.5574 no . 1_655
H20B H33 2.7582 no . 4_554
H22 C19 3.3187 no . 1_455
H22 H19A 2.5204 no . 1_455
H22 H19B 3.3520 no . 1_455
H22 H32 3.2406 no . 4_454
H26A N9 2.6431 no . 4_454
H26A C18 3.2444 no . 2_555
H26A C19 3.3787 no . 4_454
H26A C20 2.9098 no . 4_454
H26A C21 3.4712 no . 4_454
H26A H17 3.1497 no . 2_555
H26A H18A 2.6212 no . 2_555
H26A H18B 3.2347 no . 2_555
H26A H19B 2.9513 no . 4_454
H26A H20A 2.4847 no . 4_454
H26B C10 2.7670 no . 2_555
H26B C11 2.7796 no . 2_555
H26B C12 2.9206 no . 2_555
H26B C13 3.0037 no . 2_555
H26B C14 2.9577 no . 2_555
H26B C15 2.8867 no . 2_555
H26B C18 3.4755 no . 2_555
H26B H11 3.2657 no . 2_555
H26B H12 3.4868 no . 2_555
H26B H14 3.5161 no . 2_555
H26B H17 3.2833 no . 2_555
H26B H18A 3.2664 no . 2_555
H26B H18B 3.1318 no . 2_555
H26C C18 3.3762 no . 2_555
H26C H13 3.0672 no . 2_455
H26C H18A 2.9729 no . 2_555
H26C H18B 2.9346 no . 2_555
H30 O4 3.4162 no . 1_655
H30 O5 3.4049 no . 1_655
H30 H12 3.2556 no . 2_555
H31 Br1 3.3649 no . 4_555
H31 C10 2.9498 no . 4_555
H31 C11 3.2864 no . 2_555
H31 C11 3.1047 no . 4_555
H31 C12 3.2131 no . 2_555
H31 C15 3.5140 no . 4_555
H31 H11 2.7231 no . 2_555
H31 H11 3.2891 no . 4_555
H31 H12 2.5769 no . 2_555
H32 Br1 3.5875 no . 4_455
H32 C10 3.5280 no . 4_555
H32 C12 3.5569 no . 4_555
H32 C13 3.2632 no . 4_555
H32 C14 3.1096 no . 4_555
H32 C15 3.2424 no . 4_555
H32 H14 3.4552 no . 4_555
H32 H18B 3.3539 no . 4_455
H32 H19A 2.8757 no . 4_455
H32 H22 3.2406 no . 4_555
H33 Br1 3.5650 no . 4_455
H33 O3 2.7465 no . 4_455
H33 O4 3.3914 no . 4_555
H33 O5 3.2818 no . 4_555
H33 N6 3.2653 no . 4_555
H33 N7 3.3176 no . 4_455
H33 H16 2.9267 no . 4_455
H33 H19A 3.2566 no . 4_455
H33 H20B 2.7582 no . 4_455
H8 O3 3.01(4) no . 4_455
H8 O5 3.30(4) no . 4_555
H8 N7 2.24(4) no . 4_455
H8 C13 3.32(4) no . 3_556
H8 C25 3.40(4) no . 4_455
H8 H13 2.8409 no . 3_556
H8 H20A 3.5574 no . 1_455

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N8 H8 N7 . . 4_455 3.077(4) 0.895 2.24(4) 155(3) no

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