# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1500428'
_audit_update_record             
;
2016-08-22 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H28 Br N7 O2'
_chemical_formula_moiety         'C29 H28 Br N7 O2'
_chemical_formula_weight         586.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.8845(3)
_cell_length_b                   11.9643(4)
_cell_length_c                   14.9423(4)
_cell_angle_alpha                102.268(2)
_cell_angle_beta                 101.916(2)
_cell_angle_gamma                95.003(3)
_cell_volume                     1334.95(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13306
_cell_measurement_theta_min      5.14
_cell_measurement_theta_max      28.96
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604.00
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      -180
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            19673
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         4.874
_diffrn_reflns_theta_full        27.06
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6164
_reflns_number_gt                5619
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.2031
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6164
_refine_ls_number_parameters     380
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0083Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.890
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.50714(3) 0.25299(2) -0.12830(2) 0.02168(11) Uani 1 2 d . . .
O1 O 1.0506(3) 0.75468(17) 0.76260(14) 0.0197(5) Uani 1 2 d . . .
O2 O 0.7673(3) 0.59819(19) 0.75652(18) 0.0275(6) Uani 1 2 d . . .
N1 N 0.9806(3) 0.64637(19) 0.16690(16) 0.0141(5) Uani 1 2 d . . .
N2 N 0.9498(3) 0.75622(19) 0.16788(16) 0.0163(5) Uani 1 2 d . . .
N3 N 1.0712(3) 0.82394(19) 0.23637(16) 0.0155(5) Uani 1 2 d . . .
N4 N 1.2948(3) 0.8936(2) 0.43395(15) 0.0154(5) Uani 1 2 d . . .
N5 N 1.2946(3) 1.00523(19) 0.43025(15) 0.0143(5) Uani 1 2 d . . .
N6 N 1.1514(3) 0.87208(19) 0.67765(16) 0.0150(5) Uani 1 2 d . . .
N7 N 0.9717(3) 0.93522(19) 0.77802(16) 0.0165(5) Uani 1 2 d . . .
C1 C 0.6593(3) 0.3739(2) -0.03582(19) 0.0170(6) Uani 1 2 d . . .
C2 C 0.7354(4) 0.3550(2) 0.0512(2) 0.0188(6) Uani 1 2 d . . .
C3 C 0.8424(4) 0.4459(2) 0.11878(19) 0.0171(6) Uani 1 2 d . . .
C4 C 0.8713(3) 0.5525(2) 0.09824(19) 0.0150(6) Uani 1 2 d . . .
C5 C 0.7956(4) 0.5699(2) 0.0102(2) 0.0191(6) Uani 1 2 d . . .
C6 C 0.6879(4) 0.4807(2) -0.05669(19) 0.0197(6) Uani 1 2 d . . .
C7 C 1.1229(3) 0.6444(2) 0.23576(18) 0.0137(6) Uani 1 2 d . . .
C8 C 1.1789(3) 0.7582(2) 0.27894(18) 0.0139(6) Uani 1 2 d . . .
C9 C 1.3364(3) 0.8116(2) 0.35629(18) 0.0160(6) Uani 1 2 d . . .
C10 C 1.2531(3) 0.8728(2) 0.51288(19) 0.0142(6) Uani 1 2 d . . .
C11 C 1.2260(3) 0.9757(2) 0.56411(18) 0.0134(6) Uani 1 2 d . . .
C12 C 1.2517(3) 1.0568(2) 0.50974(18) 0.0131(6) Uani 1 2 d . . .
C13 C 1.2409(3) 1.1826(2) 0.52857(19) 0.0145(6) Uani 1 2 d . . .
C14 C 1.2193(4) 1.2449(2) 0.61516(19) 0.0176(6) Uani 1 2 d . . .
C15 C 1.2129(4) 1.3629(2) 0.6311(2) 0.0210(7) Uani 1 2 d . . .
C16 C 1.2267(4) 1.4217(3) 0.5610(2) 0.0241(7) Uani 1 2 d . . .
C17 C 1.2462(4) 1.3602(3) 0.4757(2) 0.0245(7) Uani 1 2 d . . .
C18 C 1.2550(4) 1.2423(2) 0.4585(2) 0.0206(6) Uani 1 2 d . . .
C19 C 1.2430(4) 0.7599(2) 0.54104(19) 0.0170(6) Uani 1 2 d . . .
C20 C 1.2677(4) 0.7896(2) 0.64802(19) 0.0179(6) Uani 1 2 d . . .
C21 C 1.1737(3) 0.9864(2) 0.65624(19) 0.0141(6) Uani 1 2 d . . .
C22 C 1.0571(3) 0.8493(2) 0.74118(18) 0.0149(6) Uani 1 2 d . . .
C23 C 0.8537(4) 0.9197(2) 0.8358(2) 0.0174(6) Uani 1 2 d . . .
C24 C 0.9020(4) 0.8799(2) 0.9168(2) 0.0199(6) Uani 1 2 d . . .
C25 C 0.7828(4) 0.8708(2) 0.9722(2) 0.0219(7) Uani 1 2 d . . .
C26 C 0.6168(4) 0.9008(2) 0.9484(2) 0.0215(7) Uani 1 2 d . . .
C27 C 0.5688(4) 0.9434(3) 0.8678(2) 0.0224(7) Uani 1 2 d . . .
C28 C 0.6876(4) 0.9522(2) 0.81130(19) 0.0182(6) Uani 1 2 d . . .
C29 C 0.6000(4) 0.6335(3) 0.7460(2) 0.0257(7) Uani 1 2 d . . .
H1 H 0.75726 0.52759 0.73991 0.0342 Uiso 1 2 calc R . .
H2 H 0.99114 1.0071 0.76471 0.0213 Uiso 1 2 calc R . .
H3 H 0.71531 0.28287 0.06393 0.0219 Uiso 1 2 calc R . .
H4 H 0.89424 0.43528 0.17763 0.0198 Uiso 1 2 calc R . .
H5 H 0.81761 0.64152 -0.0032 0.0229 Uiso 1 2 calc R . .
H6 H 0.63436 0.49152 -0.11522 0.0228 Uiso 1 2 calc R . .
H7 H 1.17059 0.58027 0.25025 0.0166 Uiso 1 2 calc R . .
H8 H 1.39007 0.75209 0.38244 0.0185 Uiso 1 2 calc R . .
H9 H 1.42049 0.85327 0.33184 0.0185 Uiso 1 2 calc R . .
H10 H 1.20802 1.2065 0.66201 0.0219 Uiso 1 2 calc R . .
H11 H 1.20051 1.4034 0.68926 0.0249 Uiso 1 2 calc R . .
H12 H 1.22169 1.50063 0.57191 0.0286 Uiso 1 2 calc R . .
H13 H 1.25499 1.39868 0.42861 0.0299 Uiso 1 2 calc R . .
H14 H 1.27004 1.20244 0.40065 0.0237 Uiso 1 2 calc R . .
H15 H 1.3342 0.7179 0.52167 0.0204 Uiso 1 2 calc R . .
H16 H 1.12954 0.71545 0.50974 0.0204 Uiso 1 2 calc R . .
H17 H 1.24025 0.72141 0.67046 0.0216 Uiso 1 2 calc R . .
H18 H 1.38646 0.82508 0.67926 0.0217 Uiso 1 2 calc R . .
H19 H 1.26389 1.03608 0.70667 0.0177 Uiso 1 2 calc R . .
H20 H 1.06399 1.01787 0.65377 0.0175 Uiso 1 2 calc R . .
H21 H 1.0135 0.85975 0.93347 0.0235 Uiso 1 2 calc R . .
H22 H 0.81454 0.84337 1.02617 0.0269 Uiso 1 2 calc R . .
H23 H 0.5375 0.89382 0.98575 0.0267 Uiso 1 2 calc R . .
H24 H 0.45832 0.96532 0.85173 0.0274 Uiso 1 2 calc R . .
H25 H 0.65631 0.97991 0.75741 0.0227 Uiso 1 2 calc R . .
H26 H 0.51341 0.56774 0.73575 0.0311 Uiso 1 2 calc R . .
H27 H 0.57682 0.6685 0.69329 0.0313 Uiso 1 2 calc R . .
H28 H 0.59579 0.68852 0.80222 0.0315 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# 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_2
Br1 C1 1.898(2) yes .
O1 C22 1.240(4) yes .
O2 C29 1.408(4) yes .
N1 N2 1.355(3) yes .
N1 C4 1.425(3) yes .
N1 C7 1.362(3) yes .
N2 N3 1.315(3) yes .
N3 C8 1.360(4) yes .
N4 N5 1.348(3) yes .
N4 C9 1.465(3) yes .
N4 C10 1.354(4) yes .
N5 C12 1.341(3) yes .
N6 C20 1.466(4) yes .
N6 C21 1.474(4) yes .
N6 C22 1.376(4) yes .
N7 C22 1.359(4) yes .
N7 C23 1.420(4) yes .
C1 C2 1.389(4) yes .
C1 C6 1.389(4) yes .
C2 C3 1.391(3) yes .
C3 C4 1.385(4) yes .
C4 C5 1.395(4) yes .
C5 C6 1.377(3) yes .
C7 C8 1.367(3) yes .
C8 C9 1.497(3) yes .
C10 C11 1.364(4) yes .
C10 C19 1.498(4) yes .
C11 C12 1.418(4) yes .
C11 C21 1.500(4) yes .
C12 C13 1.484(4) yes .
C13 C14 1.401(4) yes .
C13 C18 1.404(4) yes .
C14 C15 1.388(4) yes .
C15 C16 1.396(5) yes .
C16 C17 1.375(4) yes .
C17 C18 1.390(4) yes .
C19 C20 1.529(4) yes .
C23 C24 1.387(4) yes .
C23 C28 1.397(4) yes .
C24 C25 1.386(5) yes .
C25 C26 1.383(5) yes .
C26 C27 1.399(5) yes .
C27 C28 1.396(5) yes .
O2 H1 0.820 no .
N7 H2 0.930 no .
C2 H3 0.930 no .
C3 H4 0.930 no .
C5 H5 0.930 no .
C6 H6 0.930 no .
C7 H7 0.930 no .
C9 H8 0.970 no .
C9 H9 0.970 no .
C14 H10 0.930 no .
C15 H11 0.930 no .
C16 H12 0.930 no .
C17 H13 0.930 no .
C18 H14 0.930 no .
C19 H15 0.970 no .
C19 H16 0.970 no .
C20 H17 0.970 no .
C20 H18 0.970 no .
C21 H19 0.970 no .
C21 H20 0.970 no .
C24 H21 0.930 no .
C25 H22 0.930 no .
C26 H23 0.930 no .
C27 H24 0.930 no .
C28 H25 0.930 no .
C29 H26 0.960 no .
C29 H27 0.960 no .
C29 H28 0.960 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_3
N2 N1 C4 120.0(2) yes . .
N2 N1 C7 110.82(19) yes . .
C4 N1 C7 129.2(2) yes . .
N1 N2 N3 106.8(2) yes . .
N2 N3 C8 109.2(2) yes . .
N5 N4 C9 119.2(2) yes . .
N5 N4 C10 112.6(2) yes . .
C9 N4 C10 128.2(2) yes . .
N4 N5 C12 104.9(2) yes . .
C20 N6 C21 117.6(2) yes . .
C20 N6 C22 118.1(2) yes . .
C21 N6 C22 122.6(2) yes . .
C22 N7 C23 122.7(2) yes . .
Br1 C1 C2 119.9(2) yes . .
Br1 C1 C6 118.5(2) yes . .
C2 C1 C6 121.6(2) yes . .
C1 C2 C3 118.8(3) yes . .
C2 C3 C4 119.8(3) yes . .
N1 C4 C3 120.3(2) yes . .
N1 C4 C5 118.9(2) yes . .
C3 C4 C5 120.8(2) yes . .
C4 C5 C6 119.7(3) yes . .
C1 C6 C5 119.3(3) yes . .
N1 C7 C8 104.2(2) yes . .
N3 C8 C7 108.9(2) yes . .
N3 C8 C9 121.6(2) yes . .
C7 C8 C9 129.4(3) yes . .
N4 C9 C8 112.9(2) yes . .
N4 C10 C11 106.8(3) yes . .
N4 C10 C19 127.2(2) yes . .
C11 C10 C19 125.9(3) yes . .
C10 C11 C12 105.4(2) yes . .
C10 C11 C21 122.2(3) yes . .
C12 C11 C21 132.4(2) yes . .
N5 C12 C11 110.4(2) yes . .
N5 C12 C13 119.0(3) yes . .
C11 C12 C13 130.6(2) yes . .
C12 C13 C14 122.0(3) yes . .
C12 C13 C18 119.6(2) yes . .
C14 C13 C18 118.4(2) yes . .
C13 C14 C15 120.6(3) yes . .
C14 C15 C16 120.7(3) yes . .
C15 C16 C17 118.6(3) yes . .
C16 C17 C18 121.7(3) yes . .
C13 C18 C17 120.0(3) yes . .
C10 C19 C20 106.2(2) yes . .
N6 C20 C19 111.1(2) yes . .
N6 C21 C11 110.1(2) yes . .
O1 C22 N6 121.1(3) yes . .
O1 C22 N7 122.4(3) yes . .
N6 C22 N7 116.5(3) yes . .
N7 C23 C24 122.1(3) yes . .
N7 C23 C28 117.6(3) yes . .
C24 C23 C28 120.2(3) yes . .
C23 C24 C25 119.3(3) yes . .
C24 C25 C26 121.3(3) yes . .
C25 C26 C27 119.5(3) yes . .
C26 C27 C28 119.5(3) yes . .
C23 C28 C27 120.1(3) yes . .
C29 O2 H1 109.409 no . .
C22 N7 H2 118.676 no . .
C23 N7 H2 118.629 no . .
C1 C2 H3 120.493 no . .
C3 C2 H3 120.714 no . .
C2 C3 H4 120.207 no . .
C4 C3 H4 119.991 no . .
C4 C5 H5 120.060 no . .
C6 C5 H5 120.244 no . .
C1 C6 H6 120.046 no . .
C5 C6 H6 120.658 no . .
N1 C7 H7 127.837 no . .
C8 C7 H7 127.935 no . .
N4 C9 H8 107.253 no . .
N4 C9 H9 107.391 no . .
C8 C9 H8 109.997 no . .
C8 C9 H9 109.748 no . .
H8 C9 H9 109.428 no . .
C13 C14 H10 119.453 no . .
C15 C14 H10 119.962 no . .
C14 C15 H11 119.643 no . .
C16 C15 H11 119.620 no . .
C15 C16 H12 120.393 no . .
C17 C16 H12 120.965 no . .
C16 C17 H13 119.121 no . .
C18 C17 H13 119.186 no . .
C13 C18 H14 119.656 no . .
C17 C18 H14 120.387 no . .
C10 C19 H15 109.134 no . .
C10 C19 H16 108.772 no . .
C20 C19 H15 111.698 no . .
C20 C19 H16 111.514 no . .
H15 C19 H16 109.417 no . .
N6 C20 H17 106.979 no . .
N6 C20 H18 106.985 no . .
C19 C20 H17 111.114 no . .
C19 C20 H18 111.175 no . .
H17 C20 H18 109.282 no . .
N6 C21 H19 108.085 no . .
N6 C21 H20 108.424 no . .
C11 C21 H19 110.182 no . .
C11 C21 H20 110.554 no . .
H19 C21 H20 109.456 no . .
C23 C24 H21 119.972 no . .
C25 C24 H21 120.714 no . .
C24 C25 H22 119.460 no . .
C26 C25 H22 119.211 no . .
C25 C26 H23 120.626 no . .
C27 C26 H23 119.836 no . .
C26 C27 H24 120.326 no . .
C28 C27 H24 120.158 no . .
C23 C28 H25 119.935 no . .
C27 C28 H25 120.009 no . .
O2 C29 H26 109.468 no . .
O2 C29 H27 109.990 no . .
O2 C29 H28 109.043 no . .
H26 C29 H27 109.442 no . .
H26 C29 H28 109.443 no . .
H27 C29 H28 109.440 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
N2 N1 C4 C3 -149.6(2) no . . . .
N2 N1 C4 C5 30.9(4) no . . . .
C4 N1 N2 N3 -178.7(2) no . . . .
N2 N1 C7 C8 -0.3(3) no . . . .
C7 N1 N2 N3 0.2(3) no . . . .
C4 N1 C7 C8 178.5(3) no . . . .
C7 N1 C4 C3 31.7(4) no . . . .
C7 N1 C4 C5 -147.8(3) no . . . .
N1 N2 N3 C8 0.0(3) no . . . .
N2 N3 C8 C7 -0.2(3) no . . . .
N2 N3 C8 C9 176.5(2) no . . . .
N5 N4 C9 C8 -88.3(3) no . . . .
C9 N4 N5 C12 179.71(17) no . . . .
N5 N4 C10 C11 -0.7(3) no . . . .
N5 N4 C10 C19 -179.08(18) no . . . .
C10 N4 N5 C12 0.1(2) no . . . .
C9 N4 C10 C11 179.81(19) no . . . .
C9 N4 C10 C19 1.4(4) no . . . .
C10 N4 C9 C8 91.2(3) no . . . .
N4 N5 C12 C11 0.4(2) no . . . .
N4 N5 C12 C13 179.53(17) no . . . .
C20 N6 C21 C11 34.5(3) no . . . .
C21 N6 C20 C19 -61.7(2) no . . . .
C20 N6 C22 O1 -10.2(3) no . . . .
C20 N6 C22 N7 170.28(17) no . . . .
C22 N6 C20 C19 132.7(2) no . . . .
C21 N6 C22 O1 -174.96(19) no . . . .
C21 N6 C22 N7 5.5(3) no . . . .
C22 N6 C21 C11 -160.61(19) no . . . .
C22 N7 C23 C24 55.2(3) no . . . .
C22 N7 C23 C28 -128.3(2) no . . . .
C23 N7 C22 O1 -7.0(3) no . . . .
C23 N7 C22 N6 172.56(19) no . . . .
Br1 C1 C2 C3 -178.15(18) no . . . .
Br1 C1 C6 C5 178.93(18) no . . . .
C2 C1 C6 C5 0.6(4) no . . . .
C6 C1 C2 C3 0.2(4) no . . . .
C1 C2 C3 C4 -0.2(4) no . . . .
C2 C3 C4 N1 180.0(2) no . . . .
C2 C3 C4 C5 -0.5(4) no . . . .
N1 C4 C5 C6 -179.2(2) no . . . .
C3 C4 C5 C6 1.3(4) no . . . .
C4 C5 C6 C1 -1.3(4) no . . . .
N1 C7 C8 N3 0.3(3) no . . . .
N1 C7 C8 C9 -176.0(2) no . . . .
N3 C8 C9 N4 54.2(4) no . . . .
C7 C8 C9 N4 -129.8(3) no . . . .
N4 C10 C11 C12 0.9(2) no . . . .
N4 C10 C11 C21 178.89(18) no . . . .
N4 C10 C19 C20 156.8(2) no . . . .
C11 C10 C19 C20 -21.3(3) no . . . .
C19 C10 C11 C12 179.3(2) no . . . .
C19 C10 C11 C21 -2.7(4) no . . . .
C10 C11 C12 N5 -0.8(2) no . . . .
C10 C11 C12 C13 -179.8(2) no . . . .
C10 C11 C21 N6 -2.2(3) no . . . .
C12 C11 C21 N6 175.2(2) no . . . .
C21 C11 C12 N5 -178.6(2) no . . . .
C21 C11 C12 C13 2.5(4) no . . . .
N5 C12 C13 C14 -171.56(19) no . . . .
N5 C12 C13 C18 7.5(3) no . . . .
C11 C12 C13 C14 7.3(4) no . . . .
C11 C12 C13 C18 -173.6(2) no . . . .
C12 C13 C14 C15 178.81(19) no . . . .
C12 C13 C18 C17 -179.58(19) no . . . .
C14 C13 C18 C17 -0.4(4) no . . . .
C18 C13 C14 C15 -0.3(3) no . . . .
C13 C14 C15 C16 0.4(4) no . . . .
C14 C15 C16 C17 0.2(4) no . . . .
C15 C16 C17 C18 -1.0(4) no . . . .
C16 C17 C18 C13 1.1(4) no . . . .
C10 C19 C20 N6 49.8(3) no . . . .
N7 C23 C24 C25 177.48(19) no . . . .
N7 C23 C28 C27 -177.27(18) no . . . .
C24 C23 C28 C27 -0.7(3) no . . . .
C28 C23 C24 C25 1.1(3) no . . . .
C23 C24 C25 C26 -0.1(4) no . . . .
C24 C25 C26 C27 -1.3(4) no . . . .
C25 C26 C27 C28 1.7(4) no . . . .
C26 C27 C28 C23 -0.7(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 C20 2.725(4) no . .
O1 C23 2.797(4) no . .
O1 C24 2.979(4) no . .
N2 C5 2.848(3) no . .
N3 N4 3.011(3) no . .
N3 N5 3.280(3) no . .
N3 C4 3.493(3) no . .
N4 C13 3.544(3) no . .
N5 C8 3.243(3) no . .
N5 C18 2.832(4) no . .
N6 C10 2.744(4) no . .
N7 C21 2.779(4) no . .
C1 C4 2.748(3) no . .
C2 C5 2.791(4) no . .
C3 C6 2.787(4) no . .
C3 C7 3.052(3) no . .
C4 C8 3.558(3) no . .
C8 C10 3.379(4) no . .
C9 C12 3.525(4) no . .
C9 C19 3.167(4) no . .
C11 C14 3.156(4) no . .
C11 C20 2.789(4) no . .
C13 C16 2.814(4) no . .
C13 C21 3.396(4) no . .
C14 C17 2.764(5) no . .
C14 C21 3.283(4) no . .
C15 C18 2.775(4) no . .
C19 C21 3.044(4) no . .
C19 C22 3.600(4) no . .
C22 C24 3.084(4) no . .
C22 C28 3.528(4) no . .
C23 C26 2.785(5) no . .
C24 C27 2.794(4) no . .
C25 C28 2.769(4) no . .
Br1 N2 3.517(2) no . 2_665
O1 O2 2.760(3) no . .
O1 C2 3.508(4) no . 2_766
O1 C3 3.340(4) no . 2_766
O2 O1 2.760(3) no . .
O2 C3 3.399(4) no . 2_766
O2 C6 3.520(4) no . 1_556
O2 C7 3.119(4) no . 2_766
O2 C17 3.591(4) no . 2_776
N2 Br1 3.517(2) no . 2_665
N2 N7 3.577(3) no . 2_776
N2 C25 3.549(4) no . 1_554
N3 N7 2.978(3) no . 2_776
N3 C21 3.457(4) no . 2_776
N3 C23 3.503(4) no . 2_776
N3 C28 3.432(4) no . 2_776
N4 N5 3.409(3) no . 2_876
N4 C12 3.467(3) no . 2_876
N5 N4 3.409(3) no . 2_876
N5 N5 3.499(3) no . 2_876
N5 C10 3.589(3) no . 2_876
N6 C18 3.412(3) no . 2_776
N7 N2 3.577(3) no . 2_776
N7 N3 2.978(3) no . 2_776
C2 O1 3.508(4) no . 2_766
C3 O1 3.340(4) no . 2_766
C3 O2 3.399(4) no . 2_766
C6 O2 3.520(4) no . 1_554
C6 C7 3.459(4) no . 2_765
C7 O2 3.119(4) no . 2_766
C7 C6 3.459(4) no . 2_765
C9 C12 3.481(3) no . 2_876
C9 C13 3.408(3) no . 2_876
C9 C14 3.582(4) no . 2_876
C10 N5 3.589(3) no . 2_876
C12 N4 3.467(3) no . 2_876
C12 C9 3.481(3) no . 2_876
C13 C9 3.408(3) no . 2_876
C14 C9 3.582(4) no . 2_876
C17 O2 3.591(4) no . 2_776
C18 N6 3.412(3) no . 2_776
C18 C22 3.357(3) no . 2_776
C20 C29 3.596(4) no . 1_655
C21 N3 3.457(4) no . 2_776
C22 C18 3.357(3) no . 2_776
C23 N3 3.503(4) no . 2_776
C24 C24 3.382(3) no . 2_777
C24 C25 3.568(4) no . 2_777
C25 N2 3.549(4) no . 1_556
C25 C24 3.568(4) no . 2_777
C26 C26 3.433(4) no . 2_677
C28 N3 3.432(4) no . 2_776
C29 C20 3.596(4) no . 1_455
Br1 H3 2.9303 no . .
Br1 H6 2.8934 no . .
O1 H2 3.0910 no . .
O1 H17 2.2383 no . .
O1 H18 3.2695 no . .
O1 H21 2.6821 no . .
N1 H4 2.6048 no . .
N1 H5 2.5867 no . .
N2 H5 2.5815 no . .
N2 H7 3.1356 no . .
N3 H7 3.1215 no . .
N3 H8 3.2758 no . .
N3 H9 2.7816 no . .
N4 H15 2.7115 no . .
N4 H16 2.9456 no . .
N5 H8 3.1542 no . .
N5 H9 2.4967 no . .
N5 H14 2.5076 no . .
N6 H2 2.4576 no . .
N6 H15 3.3070 no . .
N6 H16 2.7574 no . .
N7 H19 2.9958 no . .
N7 H20 2.4832 no . .
N7 H21 2.6356 no . .
N7 H25 2.5596 no . .
C1 H4 3.2359 no . .
C1 H5 3.2310 no . .
C2 H6 3.2589 no . .
C3 H5 3.2531 no . .
C3 H7 2.9956 no . .
C4 H3 3.2452 no . .
C4 H6 3.2418 no . .
C4 H7 2.8577 no . .
C5 H4 3.2540 no . .
C6 H3 3.2618 no . .
C7 H4 2.8123 no . .
C7 H8 2.7057 no . .
C7 H9 3.1419 no . .
C9 H7 2.9206 no . .
C9 H15 2.9250 no . .
C9 H16 3.4030 no . .
C10 H8 2.6451 no . .
C10 H9 3.2209 no . .
C10 H17 3.2734 no . .
C10 H18 2.6910 no . .
C10 H19 3.1101 no . .
C10 H20 3.1403 no . .
C11 H10 2.8673 no . .
C11 H15 3.2397 no . .
C11 H16 3.0317 no . .
C11 H18 2.9370 no . .
C12 H10 2.6836 no . .
C12 H14 2.6407 no . .
C12 H19 2.9879 no . .
C12 H20 2.9429 no . .
C13 H11 3.2576 no . .
C13 H13 3.2536 no . .
C13 H19 3.4680 no . .
C13 H20 3.3904 no . .
C14 H12 3.2575 no . .
C14 H14 3.2505 no . .
C14 H19 3.1056 no . .
C14 H20 3.0968 no . .
C15 H13 3.2226 no . .
C16 H10 3.2560 no . .
C16 H14 3.2497 no . .
C17 H11 3.2225 no . .
C18 H10 3.2495 no . .
C18 H12 3.2552 no . .
C19 H8 2.8335 no . .
C20 H19 2.8966 no . .
C20 H20 3.2810 no . .
C21 H2 2.3699 no . .
C21 H10 2.6044 no . .
C21 H16 3.4491 no . .
C21 H17 3.3022 no . .
C21 H18 2.6957 no . .
C22 H17 2.4227 no . .
C22 H18 2.9481 no . .
C22 H19 2.8496 no . .
C22 H20 2.6282 no . .
C22 H21 2.9415 no . .
C23 H22 3.2311 no . .
C23 H24 3.2587 no . .
C24 H2 3.1490 no . .
C24 H23 3.2533 no . .
C24 H25 3.2505 no . .
C25 H24 3.2452 no . .
C26 H21 3.2533 no . .
C26 H25 3.2551 no . .
C27 H22 3.2408 no . .
C28 H2 2.6933 no . .
C28 H21 3.2521 no . .
C28 H23 3.2535 no . .
H1 H26 2.0138 no . .
H1 H27 2.4207 no . .
H1 H28 2.5199 no . .
H2 H10 3.5914 no . .
H2 H19 2.5030 no . .
H2 H20 1.8883 no . .
H2 H21 3.3552 no . .
H2 H25 2.6083 no . .
H3 H4 2.3338 no . .
H4 H7 2.5492 no . .
H5 H6 2.3200 no . .
H7 H8 2.7138 no . .
H7 H9 3.4972 no . .
H8 H15 2.3234 no . .
H8 H16 3.1370 no . .
H10 H11 2.3121 no . .
H10 H19 2.3260 no . .
H10 H20 2.4032 no . .
H11 H12 2.3259 no . .
H12 H13 2.3064 no . .
H13 H14 2.3137 no . .
H15 H17 2.4777 no . .
H15 H18 2.3628 no . .
H16 H17 2.3633 no . .
H16 H18 2.8715 no . .
H18 H19 2.7612 no . .
H18 H20 3.5953 no . .
H21 H22 2.3188 no . .
H22 H23 2.3109 no . .
H23 H24 2.3317 no . .
H24 H25 2.3279 no . .
Br1 H9 3.2236 no . 2_765
Br1 H10 3.4158 no . 1_444
Br1 H19 3.3096 no . 1_444
Br1 H22 3.4535 no . 2_666
Br1 H23 3.0883 no . 2_666
Br1 H24 3.3717 no . 1_544
O1 H1 3.3220 no . .
O1 H3 2.9984 no . 2_766
O1 H4 2.6508 no . 2_766
O1 H13 3.3903 no . 2_776
O1 H14 3.2889 no . 2_776
O2 H4 2.7420 no . 2_766
O2 H5 3.4499 no . 1_556
O2 H6 2.8349 no . 1_556
O2 H7 2.2180 no . 2_766
O2 H13 2.7439 no . 2_776
N1 H1 3.3668 no . 2_766
N1 H10 3.4585 no . 2_776
N1 H11 2.9457 no . 2_776
N2 H2 2.7594 no . 2_776
N2 H10 3.0216 no . 2_776
N2 H11 3.4628 no . 2_776
N2 H19 3.5473 no . 2_776
N2 H20 3.3955 no . 2_776
N2 H22 2.6283 no . 1_554
N3 H2 2.1243 no . 2_776
N3 H10 2.9601 no . 2_776
N3 H19 3.4067 no . 2_776
N3 H20 2.6773 no . 2_776
N3 H22 3.4326 no . 1_554
N3 H25 3.0127 no . 2_776
N4 H20 3.2284 no . 2_776
N4 H25 3.5784 no . 2_776
N5 H2 3.2610 no . 2_776
N5 H20 2.8104 no . 2_776
N5 H25 2.9482 no . 2_776
N6 H14 3.2618 no . 2_776
N6 H24 3.0925 no . 1_655
N7 H14 2.9927 no . 2_776
N7 H22 3.5084 no . 2_777
C2 H21 3.3949 no . 2_766
C2 H23 3.3901 no . 2_666
C3 H1 3.3634 no . 2_766
C3 H5 3.5914 no . 2_765
C3 H11 3.1466 no . 2_776
C4 H11 3.2809 no . 2_776
C5 H22 3.2173 no . 1_554
C6 H1 3.3478 no . 1_554
C6 H7 3.2741 no . 2_765
C6 H26 3.5293 no . 1_554
C7 H1 2.4033 no . 2_766
C7 H6 3.2053 no . 2_765
C7 H11 3.0467 no . 2_776
C8 H1 3.4608 no . 2_766
C8 H2 3.3435 no . 2_776
C8 H10 3.3828 no . 2_776
C8 H11 3.5897 no . 2_776
C8 H20 3.5214 no . 2_776
C8 H25 3.4786 no . 2_776
C9 H25 3.3058 no . 2_776
C11 H9 3.1996 no . 2_876
C11 H20 3.5910 no . 2_776
C12 H8 3.3510 no . 2_876
C12 H9 3.0574 no . 2_876
C12 H20 3.0226 no . 2_776
C13 H8 2.8998 no . 2_876
C13 H9 3.1533 no . 2_876
C13 H16 3.2517 no . 2_776
C13 H20 3.5309 no . 2_776
C14 H8 3.0700 no . 2_876
C14 H9 3.1819 no . 2_876
C14 H16 3.1232 no . 2_776
C15 H8 3.5536 no . 2_876
C15 H16 2.9947 no . 2_776
C15 H26 3.1458 no . 1_665
C16 H16 2.9886 no . 2_776
C16 H17 3.5940 no . 1_565
C16 H26 3.1489 no . 1_665
C17 H15 3.5098 no . 2_876
C17 H16 3.0863 no . 2_776
C17 H27 3.1003 no . 2_776
C18 H8 3.2613 no . 2_876
C18 H15 3.1746 no . 2_876
C18 H16 3.2304 no . 2_776
C18 H27 3.1725 no . 2_776
C19 H12 3.2273 no . 1_545
C19 H27 3.5195 no . 1_655
C20 H12 3.3647 no . 1_545
C20 H24 3.2838 no . 1_655
C20 H25 3.5181 no . 1_655
C20 H27 2.9751 no . 1_655
C20 H28 3.5685 no . 1_655
C21 H9 3.5348 no . 2_876
C21 H24 3.3670 no . 1_655
C22 H14 2.9044 no . 2_776
C22 H24 3.2807 no . 1_655
C23 H14 3.4206 no . 2_776
C23 H27 3.5420 no . .
C23 H28 3.1691 no . .
C24 H5 3.3840 no . 1_556
C24 H21 3.3492 no . 2_777
C24 H28 3.1086 no . .
C25 H5 2.8732 no . 1_556
C25 H21 3.3449 no . 2_777
C25 H28 2.9866 no . .
C26 H3 3.2165 no . 2_666
C26 H23 2.9109 no . 2_677
C26 H24 3.2714 no . 2_677
C26 H28 2.9440 no . .
C27 H18 2.8785 no . 1_455
C27 H19 3.4660 no . 1_455
C27 H23 2.9178 no . 2_677
C27 H28 3.0392 no . .
C28 H9 3.5252 no . 2_776
C28 H14 3.4087 no . 2_776
C28 H18 2.8288 no . 1_455
C28 H27 3.4199 no . .
C28 H28 3.1421 no . .
C29 H6 2.9341 no . 1_556
C29 H7 3.2622 no . 2_766
C29 H12 3.5217 no . 1_445
C29 H13 3.0231 no . 2_776
C29 H14 3.4789 no . 2_776
C29 H17 3.1826 no . 1_455
C29 H18 3.1674 no . 1_455
H1 O1 3.3220 no . .
H1 N1 3.3668 no . 2_766
H1 C3 3.3634 no . 2_766
H1 C6 3.3478 no . 1_556
H1 C7 2.4033 no . 2_766
H1 C8 3.4608 no . 2_766
H1 H4 2.7243 no . 2_766
H1 H6 2.6460 no . 1_556
H1 H7 1.4781 no . 2_766
H1 H8 3.4255 no . 2_766
H1 H13 2.8261 no . 2_776
H2 N2 2.7594 no . 2_776
H2 N3 2.1243 no . 2_776
H2 N5 3.2610 no . 2_776
H2 C8 3.3435 no . 2_776
H2 H14 3.3161 no . 2_776
H2 H22 3.2375 no . 2_777
H3 O1 2.9984 no . 2_766
H3 C26 3.2165 no . 2_666
H3 H21 2.8487 no . 2_766
H3 H23 2.6420 no . 2_666
H3 H28 3.4663 no . 2_666
H4 O1 2.6508 no . 2_766
H4 O2 2.7420 no . 2_766
H4 H1 2.7243 no . 2_766
H4 H11 2.7337 no . 2_776
H4 H17 3.4996 no . 2_766
H5 O2 3.4499 no . 1_554
H5 C3 3.5914 no . 2_765
H5 C24 3.3840 no . 1_554
H5 C25 2.8732 no . 1_554
H5 H21 3.3239 no . 1_554
H5 H22 2.3642 no . 1_554
H5 H28 3.2550 no . 1_554
H6 O2 2.8349 no . 1_554
H6 C7 3.2053 no . 2_765
H6 C29 2.9341 no . 1_554
H6 H1 2.6460 no . 1_554
H6 H7 2.8194 no . 2_765
H6 H26 2.6149 no . 1_554
H6 H28 2.8940 no . 1_554
H7 O2 2.2180 no . 2_766
H7 C6 3.2741 no . 2_765
H7 C29 3.2622 no . 2_766
H7 H1 1.4781 no . 2_766
H7 H6 2.8194 no . 2_765
H7 H11 3.2455 no . 2_776
H7 H26 3.1779 no . 2_766
H8 C12 3.3510 no . 2_876
H8 C13 2.8998 no . 2_876
H8 C14 3.0700 no . 2_876
H8 C15 3.5536 no . 2_876
H8 C18 3.2613 no . 2_876
H8 H1 3.4255 no . 2_766
H8 H10 3.3858 no . 2_876
H9 Br1 3.2236 no . 2_765
H9 C11 3.1996 no . 2_876
H9 C12 3.0574 no . 2_876
H9 C13 3.1533 no . 2_876
H9 C14 3.1819 no . 2_876
H9 C21 3.5348 no . 2_876
H9 C28 3.5252 no . 2_776
H9 H10 3.0628 no . 2_876
H9 H19 2.9354 no . 2_876
H9 H25 2.6715 no . 2_776
H10 Br1 3.4158 no . 1_666
H10 N1 3.4585 no . 2_776
H10 N2 3.0216 no . 2_776
H10 N3 2.9601 no . 2_776
H10 C8 3.3828 no . 2_776
H10 H8 3.3858 no . 2_876
H10 H9 3.0628 no . 2_876
H11 N1 2.9457 no . 2_776
H11 N2 3.4628 no . 2_776
H11 C3 3.1466 no . 2_776
H11 C4 3.2809 no . 2_776
H11 C7 3.0467 no . 2_776
H11 C8 3.5897 no . 2_776
H11 H4 2.7337 no . 2_776
H11 H7 3.2455 no . 2_776
H11 H16 3.4638 no . 2_776
H11 H26 2.8811 no . 1_665
H12 C19 3.2273 no . 1_565
H12 C20 3.3647 no . 1_565
H12 C29 3.5217 no . 1_665
H12 H15 2.9681 no . 1_565
H12 H16 3.0097 no . 1_565
H12 H16 3.4433 no . 2_776
H12 H17 2.7125 no . 1_565
H12 H26 2.9061 no . 1_665
H12 H27 3.2461 no . 1_665
H13 O1 3.3903 no . 2_776
H13 O2 2.7439 no . 2_776
H13 C29 3.0231 no . 2_776
H13 H1 2.8261 no . 2_776
H13 H16 3.5876 no . 2_776
H13 H26 3.4162 no . 2_776
H13 H27 2.5067 no . 2_776
H14 O1 3.2889 no . 2_776
H14 N6 3.2618 no . 2_776
H14 N7 2.9927 no . 2_776
H14 C22 2.9044 no . 2_776
H14 C23 3.4206 no . 2_776
H14 C28 3.4087 no . 2_776
H14 C29 3.4789 no . 2_776
H14 H2 3.3161 no . 2_776
H14 H15 3.0835 no . 2_876
H14 H18 3.1927 no . 2_876
H14 H20 3.3969 no . 2_776
H14 H25 3.0451 no . 2_776
H14 H27 2.6661 no . 2_776
H15 C17 3.5098 no . 2_876
H15 C18 3.1746 no . 2_876
H15 H12 2.9681 no . 1_545
H15 H14 3.0835 no . 2_876
H15 H27 3.0660 no . 1_655
H16 C13 3.2517 no . 2_776
H16 C14 3.1232 no . 2_776
H16 C15 2.9947 no . 2_776
H16 C16 2.9886 no . 2_776
H16 C17 3.0863 no . 2_776
H16 C18 3.2304 no . 2_776
H16 H11 3.4638 no . 2_776
H16 H12 3.0097 no . 1_545
H16 H12 3.4433 no . 2_776
H16 H13 3.5876 no . 2_776
H17 C16 3.5940 no . 1_545
H17 C29 3.1826 no . 1_655
H17 H4 3.4996 no . 2_766
H17 H12 2.7125 no . 1_545
H17 H24 3.5569 no . 1_655
H17 H26 3.0912 no . 1_655
H17 H27 2.7514 no . 1_655
H17 H28 3.1830 no . 1_655
H18 C27 2.8785 no . 1_655
H18 C28 2.8288 no . 1_655
H18 C29 3.1674 no . 1_655
H18 H14 3.1927 no . 2_876
H18 H24 2.6779 no . 1_655
H18 H25 2.5864 no . 1_655
H18 H26 3.5337 no . 1_655
H18 H27 2.5166 no . 1_655
H18 H28 3.0435 no . 1_655
H19 Br1 3.3096 no . 1_666
H19 N2 3.5473 no . 2_776
H19 N3 3.4067 no . 2_776
H19 C27 3.4660 no . 1_655
H19 H9 2.9354 no . 2_876
H19 H24 2.7201 no . 1_655
H19 H25 3.1953 no . 1_655
H20 N2 3.3955 no . 2_776
H20 N3 2.6773 no . 2_776
H20 N4 3.2284 no . 2_776
H20 N5 2.8104 no . 2_776
H20 C8 3.5214 no . 2_776
H20 C11 3.5910 no . 2_776
H20 C12 3.0226 no . 2_776
H20 C13 3.5309 no . 2_776
H20 H14 3.3969 no . 2_776
H21 C2 3.3949 no . 2_766
H21 C24 3.3492 no . 2_777
H21 C25 3.3449 no . 2_777
H21 H3 2.8487 no . 2_766
H21 H5 3.3239 no . 1_556
H21 H21 3.5672 no . 2_777
H21 H22 3.5680 no . 2_777
H22 Br1 3.4535 no . 2_666
H22 N2 2.6283 no . 1_556
H22 N3 3.4326 no . 1_556
H22 N7 3.5084 no . 2_777
H22 C5 3.2173 no . 1_556
H22 H2 3.2375 no . 2_777
H22 H5 2.3642 no . 1_556
H22 H21 3.5680 no . 2_777
H22 H28 3.4684 no . .
H23 Br1 3.0883 no . 2_666
H23 C2 3.3901 no . 2_666
H23 C26 2.9109 no . 2_677
H23 C27 2.9178 no . 2_677
H23 H3 2.6420 no . 2_666
H23 H23 2.6254 no . 2_677
H23 H24 2.6375 no . 2_677
H23 H28 3.4088 no . .
H24 Br1 3.3717 no . 1_566
H24 N6 3.0925 no . 1_455
H24 C20 3.2838 no . 1_455
H24 C21 3.3670 no . 1_455
H24 C22 3.2807 no . 1_455
H24 C26 3.2714 no . 2_677
H24 H17 3.5569 no . 1_455
H24 H18 2.6779 no . 1_455
H24 H19 2.7201 no . 1_455
H24 H23 2.6375 no . 2_677
H24 H28 3.5504 no . .
H25 N3 3.0127 no . 2_776
H25 N4 3.5784 no . 2_776
H25 N5 2.9482 no . 2_776
H25 C8 3.4786 no . 2_776
H25 C9 3.3058 no . 2_776
H25 C20 3.5181 no . 1_455
H25 H9 2.6715 no . 2_776
H25 H14 3.0451 no . 2_776
H25 H18 2.5864 no . 1_455
H25 H19 3.1953 no . 1_455
H26 C6 3.5293 no . 1_556
H26 C15 3.1458 no . 1_445
H26 C16 3.1489 no . 1_445
H26 H6 2.6149 no . 1_556
H26 H7 3.1779 no . 2_766
H26 H11 2.8811 no . 1_445
H26 H12 2.9061 no . 1_445
H26 H13 3.4162 no . 2_776
H26 H17 3.0912 no . 1_455
H26 H18 3.5337 no . 1_455
H27 C17 3.1003 no . 2_776
H27 C18 3.1725 no . 2_776
H27 C19 3.5195 no . 1_455
H27 C20 2.9751 no . 1_455
H27 C23 3.5420 no . .
H27 C28 3.4199 no . .
H27 H12 3.2461 no . 1_445
H27 H13 2.5067 no . 2_776
H27 H14 2.6661 no . 2_776
H27 H15 3.0660 no . 1_455
H27 H17 2.7514 no . 1_455
H27 H18 2.5166 no . 1_455
H28 C20 3.5685 no . 1_455
H28 C23 3.1691 no . .
H28 C24 3.1086 no . .
H28 C25 2.9866 no . .
H28 C26 2.9440 no . .
H28 C27 3.0392 no . .
H28 C28 3.1421 no . .
H28 H3 3.4663 no . 2_666
H28 H5 3.2550 no . 1_556
H28 H6 2.8940 no . 1_556
H28 H17 3.1830 no . 1_455
H28 H18 3.0435 no . 1_455
H28 H22 3.4684 no . .
H28 H23 3.4088 no . .
H28 H24 3.5504 no . .

#==============================================================================
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
N7 H2 N3 . . 2_776 2.978(3) 0.930 2.124 152.0 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
#==============================================================================
_chemical_name_systematic        
1-((1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl)-N-3-diphenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
