# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_20160706matsubara-1
_database_code_depnum_ccdc_archive 'CCDC 1501566'
_audit_update_record             
;
2016-08-30 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C19 H17 Br N4 O2'
_chemical_formula_moiety         'C19 H17 Br N4 O2'
_chemical_formula_weight         413.27
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   22.9684(11)
_cell_length_b                   6.4549(3)
_cell_length_c                   12.7545(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.4218(12)
_cell_angle_gamma                90.0000
_cell_volume                     1822.88(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6781
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840.00
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.945

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9001
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             3971
_reflns_number_gt                2600
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0813
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3971
_refine_ls_number_parameters     236
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0272P)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         0.430
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1697 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.008(12)

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 0.61472(3) 0.88440(11) 0.55746(4) 0.0743(3) Uani 1.0 4 d . . .
O1 O 0.89095(15) 1.0106(5) -0.0188(3) 0.0483(9) Uani 1.0 4 d . . .
O2 O 0.94073(13) 0.8515(6) -0.1250(3) 0.0513(8) Uani 1.0 4 d . . .
N1 N 0.78556(14) 0.4099(5) 0.1286(3) 0.0355(8) Uani 1.0 4 d . . .
N2 N 0.77958(18) 0.2253(6) 0.1715(4) 0.0416(11) Uani 1.0 4 d . . .
N3 N 0.7508(2) 0.2584(6) 0.2465(4) 0.0437(11) Uani 1.0 4 d . . .
N4 N 0.76132(17) 0.5647(6) 0.1719(4) 0.0376(10) Uani 1.0 4 d . . .
C1 C 0.90373(18) 0.8549(8) -0.0607(3) 0.0352(10) Uani 1.0 4 d . . .
C2 C 0.8792(2) 0.6475(7) -0.0457(4) 0.0376(11) Uani 1.0 4 d . . .
C3 C 0.85100(18) 0.6303(7) 0.0487(4) 0.0350(10) Uani 1.0 4 d . . .
C4 C 0.8135(2) 0.4320(6) 0.0390(4) 0.0401(11) Uani 1.0 4 d . . .
C5 C 0.9626(3) 1.0484(8) -0.1516(5) 0.0526(14) Uani 1.0 4 d . . .
C6 C 0.8812(3) 0.4954(8) -0.1148(4) 0.0584(15) Uani 1.0 4 d . . .
C7 C 0.89882(18) 0.6467(6) 0.1567(4) 0.0336(10) Uani 1.0 4 d . . .
C8 C 0.8990(2) 0.8126(6) 0.2264(4) 0.0420(11) Uani 1.0 4 d . . .
C9 C 0.9447(2) 0.8288(8) 0.3229(4) 0.0523(14) Uani 1.0 4 d . . .
C10 C 0.9897(3) 0.6808(9) 0.3509(4) 0.0545(14) Uani 1.0 4 d . . .
C11 C 0.9892(3) 0.5127(10) 0.2830(4) 0.0552(14) Uani 1.0 4 d . . .
C12 C 0.9437(2) 0.4975(8) 0.1861(4) 0.0467(12) Uani 1.0 4 d . . .
C13 C 0.7408(2) 0.4662(7) 0.2458(4) 0.0361(12) Uani 1.0 4 d . . .
C14 C 0.71076(19) 0.5674(7) 0.3198(4) 0.0387(11) Uani 1.0 4 d . . .
C15 C 0.7218(3) 0.7746(7) 0.3488(4) 0.0449(12) Uani 1.0 4 d . . .
C16 C 0.6941(3) 0.8673(10) 0.4205(4) 0.0550(12) Uani 1.0 4 d . . .
C17 C 0.6552(3) 0.7532(9) 0.4634(4) 0.0532(14) Uani 1.0 4 d . . .
C18 C 0.6429(3) 0.5487(9) 0.4364(4) 0.0562(14) Uani 1.0 4 d . . .
C19 C 0.6710(3) 0.4554(7) 0.3647(4) 0.0487(13) Uani 1.0 4 d . . .
H3 H 0.8228 0.7502 0.0439 0.0420 Uiso 1.0 4 calc R . .
H4A H 0.7816 0.4336 -0.0307 0.0481 Uiso 1.0 4 calc R . .
H4B H 0.8399 0.3109 0.0382 0.0481 Uiso 1.0 4 calc R . .
H5A H 0.9893 1.0266 -0.1991 0.0631 Uiso 1.0 4 calc R . .
H5B H 0.9283 1.1350 -0.1891 0.0631 Uiso 1.0 4 calc R . .
H5C H 0.9850 1.1177 -0.0847 0.0631 Uiso 1.0 4 calc R . .
H6A H 0.8983 0.5194 -0.1739 0.0701 Uiso 1.0 4 calc R . .
H6B H 0.8656 0.3627 -0.1052 0.0701 Uiso 1.0 4 calc R . .
H8 H 0.8680 0.9144 0.2083 0.0504 Uiso 1.0 4 calc R . .
H9 H 0.9450 0.9430 0.3701 0.0627 Uiso 1.0 4 calc R . .
H10 H 1.0209 0.6944 0.4164 0.0654 Uiso 1.0 4 calc R . .
H11 H 1.0195 0.4090 0.3024 0.0663 Uiso 1.0 4 calc R . .
H12 H 0.9433 0.3828 0.1393 0.0560 Uiso 1.0 4 calc R . .
H15 H 0.7486 0.8528 0.3190 0.0538 Uiso 1.0 4 calc R . .
H16 H 0.7018 1.0086 0.4401 0.0660 Uiso 1.0 4 calc R . .
H18 H 0.6157 0.4726 0.4661 0.0675 Uiso 1.0 4 calc R . .
H19 H 0.6632 0.3137 0.3459 0.0584 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_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 C17 1.902(6) yes . .
O1 C1 1.210(6) yes . .
O2 C1 1.329(6) yes . .
O2 C5 1.440(7) yes . .
N1 N2 1.333(5) yes . .
N1 N4 1.333(6) yes . .
N1 C4 1.459(7) yes . .
N2 N3 1.317(8) yes . .
N3 C13 1.361(6) yes . .
N4 C13 1.324(7) yes . .
C1 C2 1.484(7) yes . .
C2 C3 1.516(7) yes . .
C2 C6 1.328(7) yes . .
C3 C4 1.529(6) yes . .
C3 C7 1.520(6) yes . .
C7 C8 1.391(6) yes . .
C7 C12 1.387(6) yes . .
C8 C9 1.393(6) yes . .
C9 C10 1.383(7) yes . .
C10 C11 1.386(8) yes . .
C11 C12 1.394(6) yes . .
C13 C14 1.463(8) yes . .
C14 C15 1.393(6) yes . .
C14 C19 1.401(8) yes . .
C15 C16 1.381(8) yes . .
C16 C17 1.378(8) yes . .
C17 C18 1.375(8) yes . .
C18 C19 1.388(8) yes . .
C3 H3 1.000 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.950 no . .
C6 H6B 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 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
C1 O2 C5 116.8(4) yes . . .
N2 N1 N4 113.6(4) yes . . .
N2 N1 C4 121.6(4) yes . . .
N4 N1 C4 124.8(4) yes . . .
N1 N2 N3 106.2(4) yes . . .
N2 N3 C13 105.8(5) yes . . .
N1 N4 C13 101.7(4) yes . . .
O1 C1 O2 123.8(5) yes . . .
O1 C1 C2 123.2(5) yes . . .
O2 C1 C2 113.0(5) yes . . .
C1 C2 C3 115.2(4) yes . . .
C1 C2 C6 120.0(5) yes . . .
C3 C2 C6 124.8(5) yes . . .
C2 C3 C4 110.3(4) yes . . .
C2 C3 C7 110.9(4) yes . . .
C4 C3 C7 112.8(4) yes . . .
N1 C4 C3 112.0(4) yes . . .
C3 C7 C8 120.8(4) yes . . .
C3 C7 C12 120.1(4) yes . . .
C8 C7 C12 119.1(4) yes . . .
C7 C8 C9 119.7(4) yes . . .
C8 C9 C10 120.8(5) yes . . .
C9 C10 C11 119.9(5) yes . . .
C10 C11 C12 119.2(5) yes . . .
C7 C12 C11 121.3(5) yes . . .
N3 C13 N4 112.7(5) yes . . .
N3 C13 C14 123.0(5) yes . . .
N4 C13 C14 124.3(4) yes . . .
C13 C14 C15 121.1(5) yes . . .
C13 C14 C19 120.2(4) yes . . .
C15 C14 C19 118.7(5) yes . . .
C14 C15 C16 120.6(5) yes . . .
C15 C16 C17 119.5(6) yes . . .
Br1 C17 C16 119.3(4) yes . . .
Br1 C17 C18 118.9(5) yes . . .
C16 C17 C18 121.7(6) yes . . .
C17 C18 C19 118.7(6) yes . . .
C14 C19 C18 120.8(5) yes . . .
C2 C3 H3 107.555 no . . .
C4 C3 H3 107.545 no . . .
C7 C3 H3 107.551 no . . .
N1 C4 H4A 109.219 no . . .
N1 C4 H4B 109.211 no . . .
C3 C4 H4A 109.223 no . . .
C3 C4 H4B 109.221 no . . .
H4A C4 H4B 107.914 no . . .
O2 C5 H5A 109.477 no . . .
O2 C5 H5B 109.470 no . . .
O2 C5 H5C 109.470 no . . .
H5A C5 H5B 109.472 no . . .
H5A C5 H5C 109.471 no . . .
H5B C5 H5C 109.468 no . . .
C2 C6 H6A 119.999 no . . .
C2 C6 H6B 120.003 no . . .
H6A C6 H6B 119.998 no . . .
C7 C8 H8 120.136 no . . .
C9 C8 H8 120.139 no . . .
C8 C9 H9 119.606 no . . .
C10 C9 H9 119.610 no . . .
C9 C10 H10 120.049 no . . .
C11 C10 H10 120.064 no . . .
C10 C11 H11 120.385 no . . .
C12 C11 H11 120.387 no . . .
C7 C12 H12 119.355 no . . .
C11 C12 H12 119.374 no . . .
C14 C15 H15 119.710 no . . .
C16 C15 H15 119.707 no . . .
C15 C16 H16 120.261 no . . .
C17 C16 H16 120.271 no . . .
C17 C18 H18 120.641 no . . .
C19 C18 H18 120.643 no . . .
C14 C19 H19 119.575 no . . .
C18 C19 H19 119.585 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
C5 O2 C1 O1 -4.9(5) no . . . .
C5 O2 C1 C2 174.9(3) no . . . .
N2 N1 N4 C13 1.1(4) no . . . .
N4 N1 N2 N3 -0.5(4) no . . . .
N2 N1 C4 C3 -143.7(3) no . . . .
C4 N1 N2 N3 -177.6(3) no . . . .
N4 N1 C4 C3 39.6(5) no . . . .
C4 N1 N4 C13 178.0(3) no . . . .
N1 N2 N3 C13 -0.3(4) no . . . .
N2 N3 C13 N4 1.0(5) no . . . .
N2 N3 C13 C14 -178.7(4) no . . . .
N1 N4 C13 N3 -1.3(5) no . . . .
N1 N4 C13 C14 178.4(4) no . . . .
O1 C1 C2 C3 -16.1(6) no . . . .
O1 C1 C2 C6 161.7(4) no . . . .
O2 C1 C2 C3 164.2(3) no . . . .
O2 C1 C2 C6 -18.0(5) no . . . .
C1 C2 C3 C4 165.5(3) no . . . .
C1 C2 C3 C7 -68.9(5) no . . . .
C6 C2 C3 C4 -12.2(6) no . . . .
C6 C2 C3 C7 113.5(5) no . . . .
C2 C3 C4 N1 -180.0(3) no . . . .
C2 C3 C7 C8 115.1(5) no . . . .
C2 C3 C7 C12 -63.8(5) no . . . .
C4 C3 C7 C8 -120.7(4) no . . . .
C4 C3 C7 C12 60.5(6) no . . . .
C7 C3 C4 N1 55.4(5) no . . . .
C3 C7 C8 C9 -177.3(4) no . . . .
C3 C7 C12 C11 177.8(4) no . . . .
C8 C7 C12 C11 -1.0(7) no . . . .
C12 C7 C8 C9 1.5(7) no . . . .
C7 C8 C9 C10 -0.6(8) no . . . .
C8 C9 C10 C11 -0.8(8) no . . . .
C9 C10 C11 C12 1.3(9) no . . . .
C10 C11 C12 C7 -0.4(8) no . . . .
N3 C13 C14 C15 153.9(4) no . . . .
N3 C13 C14 C19 -24.8(6) no . . . .
N4 C13 C14 C15 -25.7(6) no . . . .
N4 C13 C14 C19 155.5(4) no . . . .
C13 C14 C15 C16 -178.7(4) no . . . .
C13 C14 C19 C18 179.0(4) no . . . .
C15 C14 C19 C18 0.3(6) no . . . .
C19 C14 C15 C16 0.1(6) no . . . .
C14 C15 C16 C17 -0.1(6) no . . . .
C15 C16 C17 Br1 -177.5(4) no . . . .
C15 C16 C17 C18 -0.3(7) no . . . .
Br1 C17 C18 C19 177.8(3) no . . . .
C16 C17 C18 C19 0.6(7) no . . . .
C17 C18 C19 C14 -0.6(7) 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 C3 2.833(6) no . .
O1 C5 2.668(8) no . .
O1 C6 3.530(6) no . .
O1 C7 3.216(6) no . .
O1 C8 3.338(6) no . .
O2 C6 2.695(6) no . .
N1 C7 2.956(6) no . .
N1 C12 3.554(6) no . .
N1 C14 3.488(7) no . .
N2 C14 3.542(7) no . .
N3 C4 3.516(7) no . .
N3 C19 2.953(8) no . .
N4 C3 2.935(7) no . .
N4 C7 3.258(6) no . .
N4 C8 3.446(6) no . .
N4 C15 2.974(7) no . .
C1 C7 3.110(6) no . .
C2 C8 3.543(7) no . .
C2 C12 3.089(6) no . .
C4 C6 2.838(8) no . .
C4 C12 3.106(6) no . .
C4 C13 3.485(8) no . .
C6 C7 3.517(7) no . .
C7 C10 2.791(6) no . .
C8 C11 2.787(7) no . .
C9 C12 2.756(7) no . .
C14 C17 2.767(8) no . .
C15 C18 2.781(8) no . .
C16 C19 2.767(8) no . .
Br1 N3 3.513(4) no . 4_656
Br1 C10 3.504(6) no . 4_656
O1 N4 3.540(5) no . 4_655
O1 C4 3.435(6) no . 1_565
O1 C5 3.494(6) no . 2_755
O1 C6 3.346(6) no . 1_565
O2 C19 3.494(5) no . 4_655
N2 C3 3.574(6) no . 4_645
N2 C4 3.509(6) no . 4_645
N3 Br1 3.513(4) no . 4_646
N3 C2 3.454(6) no . 4_645
N3 C6 3.492(7) no . 4_645
N3 C15 3.516(7) no . 1_545
N4 O1 3.540(5) no . 4_645
C1 C13 3.598(6) no . 4_655
C2 N3 3.454(6) no . 4_655
C3 N2 3.574(6) no . 4_655
C4 O1 3.435(6) no . 1_545
C4 N2 3.509(6) no . 4_655
C5 O1 3.494(6) no . 2_755
C5 C6 3.536(8) no . 1_565
C5 C19 3.568(7) no . 4_655
C6 O1 3.346(6) no . 1_545
C6 N3 3.492(7) no . 4_655
C6 C5 3.536(8) no . 1_545
C6 C15 3.575(7) no . 4_645
C10 Br1 3.504(6) no . 4_646
C13 C1 3.598(6) no . 4_645
C15 N3 3.516(7) no . 1_565
C15 C6 3.575(7) no . 4_655
C16 C19 3.593(6) no . 4_656
C19 O2 3.494(5) no . 4_645
C19 C5 3.568(7) no . 4_645
C19 C16 3.593(6) no . 4_646
Br1 H16 2.9119 no . .
Br1 H18 2.9044 no . .
O1 H3 2.5651 no . .
O1 H5B 2.6631 no . .
O1 H5C 2.6115 no . .
O1 H8 3.1405 no . .
O2 H6A 2.3683 no . .
N1 H3 2.6863 no . .
N1 H12 3.5941 no . .
N2 H4A 2.9191 no . .
N2 H4B 2.5231 no . .
N3 H19 2.6731 no . .
N4 H3 2.7056 no . .
N4 H4A 2.8721 no . .
N4 H4B 3.2380 no . .
N4 H8 3.2731 no . .
N4 H15 2.7128 no . .
C1 H3 2.6473 no . .
C1 H5A 3.1703 no . .
C1 H5B 2.6004 no . .
C1 H5C 2.6004 no . .
C1 H6A 2.5872 no . .
C1 H6B 3.3050 no . .
C2 H4A 2.6825 no . .
C2 H4B 2.6826 no . .
C2 H12 2.9678 no . .
C3 H6A 3.3750 no . .
C3 H6B 2.7017 no . .
C3 H8 2.6900 no . .
C3 H12 2.6614 no . .
C4 H6B 2.4860 no . .
C4 H12 2.9319 no . .
C6 H3 3.1695 no . .
C6 H4A 2.8015 no . .
C6 H4B 2.6672 no . .
C6 H12 3.2575 no . .
C7 H4A 3.3802 no . .
C7 H4B 2.7800 no . .
C7 H9 3.2635 no . .
C7 H11 3.2790 no . .
C8 H3 2.5452 no . .
C8 H10 3.2698 no . .
C8 H12 3.2512 no . .
C9 H11 3.2568 no . .
C10 H8 3.2689 no . .
C10 H12 3.2536 no . .
C11 H9 3.2525 no . .
C12 H3 3.3131 no . .
C12 H4B 2.8810 no . .
C12 H8 3.2553 no . .
C12 H10 3.2590 no . .
C13 H15 2.6539 no . .
C13 H19 2.6431 no . .
C14 H16 3.2671 no . .
C14 H18 3.2857 no . .
C15 H19 3.2612 no . .
C16 H18 3.2611 no . .
C17 H15 3.2402 no . .
C17 H19 3.2357 no . .
C18 H16 3.2583 no . .
C19 H15 3.2632 no . .
H3 H4A 2.3439 no . .
H3 H4B 2.8658 no . .
H3 H6B 3.4394 no . .
H3 H8 2.3329 no . .
H4A H6B 2.4089 no . .
H4B H6A 3.5857 no . .
H4B H6B 2.0924 no . .
H4B H12 2.4278 no . .
H6B H12 3.1581 no . .
H8 H9 2.3395 no . .
H8 H15 3.4266 no . .
H9 H10 2.3283 no . .
H10 H11 2.3425 no . .
H11 H12 2.3407 no . .
H15 H16 2.3305 no . .
H18 H19 2.3418 no . .
Br1 H9 3.3950 no . 4_646
Br1 H10 3.1334 no . 3_455
Br1 H11 3.4074 no . 3_455
O1 H4B 2.4725 no . 1_565
O1 H5A 3.3519 no . 2_755
O1 H5C 2.8869 no . 2_755
O1 H6B 2.5255 no . 1_565
O1 H12 3.1613 no . 1_565
O2 H5C 3.2536 no . 2_755
O2 H19 3.1810 no . 4_655
N1 H3 3.0308 no . 4_645
N1 H4A 3.5168 no . 4_645
N2 H3 3.1088 no . 4_645
N2 H4A 2.7212 no . 4_645
N2 H8 2.8055 no . 1_545
N2 H15 3.2474 no . 1_545
N3 H4A 3.3819 no . 4_645
N3 H15 2.7814 no . 1_545
N3 H16 3.3823 no . 1_545
N4 H3 3.5498 no . 4_645
N4 H4A 2.9909 no . 4_655
N4 H4B 3.4346 no . 4_655
N4 H6B 3.4054 no . 4_655
C1 H5C 3.2129 no . 2_755
C1 H6B 3.4013 no . 1_565
C1 H19 3.5631 no . 4_655
C3 H4A 3.5771 no . 4_655
C4 H3 3.2468 no . 4_645
C5 H5C 2.9665 no . 2_755
C5 H6A 3.3584 no . 1_565
C5 H6B 3.1830 no . 1_565
C5 H11 3.1149 no . 2_765
C5 H12 3.0287 no . 2_765
C6 H5B 2.8328 no . 1_545
C6 H5C 3.3598 no . 1_545
C6 H15 3.5201 no . 4_645
C6 H19 3.5144 no . 4_655
C7 H5A 3.4890 no . 2_755
C8 H5A 3.0157 no . 2_755
C9 H5A 2.7744 no . 2_755
C9 H10 3.3217 no . 2_756
C9 H18 3.4651 no . 4_656
C10 H5A 3.0754 no . 2_755
C10 H10 3.0438 no . 2_756
C10 H18 3.4371 no . 3_555
C11 H5A 3.3935 no . 2_745
C11 H5A 3.5606 no . 2_755
C11 H5B 3.4895 no . 2_745
C11 H6A 3.2448 no . 2_755
C12 H5A 3.3918 no . 2_745
C12 H5C 3.3904 no . 2_745
C14 H5B 3.2157 no . 4_645
C14 H6B 3.4124 no . 4_655
C14 H16 3.2060 no . 4_646
C15 H6A 3.4374 no . 4_655
C15 H6B 3.2690 no . 4_655
C15 H16 3.2799 no . 4_646
C16 H6A 3.4378 no . 4_655
C16 H16 3.4599 no . 4_646
C16 H19 3.0585 no . 1_565
C17 H5B 3.5961 no . 4_645
C17 H11 3.3973 no . 3_455
C17 H16 3.5546 no . 4_646
C18 H5B 3.1918 no . 4_645
C18 H10 3.5722 no . 3_445
C18 H16 3.5041 no . 4_646
C19 H5B 2.9745 no . 4_645
C19 H16 3.0626 no . 1_545
C19 H16 3.3132 no . 4_646
H3 N1 3.0308 no . 4_655
H3 N2 3.1088 no . 4_655
H3 N4 3.5498 no . 4_655
H3 C4 3.2468 no . 4_655
H3 H4A 2.6405 no . 4_655
H4A N1 3.5168 no . 4_655
H4A N2 2.7212 no . 4_655
H4A N3 3.3819 no . 4_655
H4A N4 2.9909 no . 4_645
H4A C3 3.5771 no . 4_645
H4A H3 2.6405 no . 4_645
H4A H8 3.5815 no . 4_645
H4A H15 3.5951 no . 4_645
H4B O1 2.4725 no . 1_545
H4B N4 3.4346 no . 4_645
H4B H8 3.3066 no . 1_545
H5A O1 3.3519 no . 2_755
H5A C7 3.4890 no . 2_755
H5A C8 3.0157 no . 2_755
H5A C9 2.7744 no . 2_755
H5A C10 3.0754 no . 2_755
H5A C11 3.5606 no . 2_755
H5A C11 3.3935 no . 2_765
H5A C12 3.3918 no . 2_765
H5A H5C 3.5578 no . 2_755
H5A H8 3.3890 no . 2_755
H5A H9 3.0134 no . 2_755
H5A H10 3.4630 no . 2_755
H5A H11 2.7792 no . 2_765
H5A H12 2.7633 no . 2_765
H5B C6 2.8328 no . 1_565
H5B C11 3.4895 no . 2_765
H5B C14 3.2157 no . 4_655
H5B C17 3.5961 no . 4_655
H5B C18 3.1918 no . 4_655
H5B C19 2.9745 no . 4_655
H5B H5C 3.5314 no . 2_755
H5B H6A 2.5964 no . 1_565
H5B H6B 2.4904 no . 1_565
H5B H11 2.7515 no . 2_765
H5B H12 3.2647 no . 2_765
H5B H18 3.5643 no . 4_655
H5B H19 3.2374 no . 4_655
H5C O1 2.8869 no . 2_755
H5C O2 3.2536 no . 2_755
H5C C1 3.2129 no . 2_755
H5C C5 2.9665 no . 2_755
H5C C6 3.3598 no . 1_565
H5C C12 3.3904 no . 2_765
H5C H5A 3.5578 no . 2_755
H5C H5B 3.5314 no . 2_755
H5C H5C 2.0852 no . 2_755
H5C H6A 3.2830 no . 1_565
H5C H6B 3.1172 no . 1_565
H5C H11 3.3315 no . 2_765
H5C H12 2.5944 no . 2_765
H6A C5 3.3584 no . 1_545
H6A C11 3.2448 no . 2_755
H6A C15 3.4374 no . 4_645
H6A C16 3.4378 no . 4_645
H6A H5B 2.5964 no . 1_545
H6A H5C 3.2830 no . 1_545
H6A H11 2.8984 no . 2_755
H6A H15 3.5565 no . 4_645
H6A H16 3.5605 no . 4_645
H6A H19 2.9618 no . 4_655
H6B O1 2.5255 no . 1_545
H6B N4 3.4054 no . 4_645
H6B C1 3.4013 no . 1_545
H6B C5 3.1830 no . 1_545
H6B C14 3.4124 no . 4_645
H6B C15 3.2690 no . 4_645
H6B H5B 2.4904 no . 1_545
H6B H5C 3.1172 no . 1_545
H6B H15 3.2420 no . 4_645
H8 N2 2.8055 no . 1_565
H8 H4A 3.5815 no . 4_655
H8 H4B 3.3066 no . 1_565
H8 H5A 3.3890 no . 2_755
H9 Br1 3.3950 no . 4_656
H9 H5A 3.0134 no . 2_755
H9 H9 3.5946 no . 2_756
H9 H10 3.0772 no . 2_756
H9 H18 2.8083 no . 4_656
H10 Br1 3.1334 no . 3_545
H10 C9 3.3217 no . 2_756
H10 C10 3.0438 no . 2_756
H10 C18 3.5722 no . 3_555
H10 H5A 3.4630 no . 2_755
H10 H9 3.0772 no . 2_756
H10 H10 2.5613 no . 2_756
H10 H18 2.7616 no . 3_555
H11 Br1 3.4074 no . 3_545
H11 C5 3.1149 no . 2_745
H11 C17 3.3973 no . 3_545
H11 H5A 2.7792 no . 2_745
H11 H5B 2.7515 no . 2_745
H11 H5C 3.3315 no . 2_745
H11 H6A 2.8984 no . 2_755
H12 O1 3.1613 no . 1_545
H12 C5 3.0287 no . 2_745
H12 H5A 2.7633 no . 2_745
H12 H5B 3.2647 no . 2_745
H12 H5C 2.5944 no . 2_745
H15 N2 3.2474 no . 1_565
H15 N3 2.7814 no . 1_565
H15 C6 3.5201 no . 4_655
H15 H4A 3.5951 no . 4_655
H15 H6A 3.5565 no . 4_655
H15 H6B 3.2420 no . 4_655
H16 N3 3.3823 no . 1_565
H16 C14 3.2060 no . 4_656
H16 C15 3.2799 no . 4_656
H16 C16 3.4599 no . 4_656
H16 C17 3.5546 no . 4_656
H16 C18 3.5041 no . 4_656
H16 C19 3.0626 no . 1_565
H16 C19 3.3132 no . 4_656
H16 H6A 3.5605 no . 4_655
H16 H19 2.3545 no . 1_565
H18 C9 3.4651 no . 4_646
H18 C10 3.4371 no . 3_445
H18 H5B 3.5643 no . 4_645
H18 H9 2.8083 no . 4_646
H18 H10 2.7616 no . 3_445
H19 O2 3.1810 no . 4_645
H19 C1 3.5631 no . 4_645
H19 C6 3.5144 no . 4_645
H19 C16 3.0585 no . 1_545
H19 H5B 3.2374 no . 4_645
H19 H6A 2.9618 no . 4_645
H19 H16 2.3545 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
#==============================================================================
