# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_User-defined
_audit_block_doi                 10.5517/ccdc.csd.cc24jtp6
_database_code_depnum_ccdc_archive 'CCDC 1982378'
loop_
_audit_author_name
_audit_author_address
'Dr. HAMADA IBRAHIM'
;Fayoum university
Egypt
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C17 H14 N4 O2'
_chemical_formula_moiety         'C17 H14 N4 O2'
_chemical_formula_weight         306.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.0432(14)
_cell_length_b                   9.9874(9)
_cell_length_c                   18.9604(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.956(8)
_cell_angle_gamma                90.0000
_cell_volume                     2972.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5851
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      25.00
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280.00
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.998

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

_diffrn_ambient_temperature      150
_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            16638
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_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             5132
_reflns_number_gt                2551
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.2194
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5132
_refine_ls_number_parameters     419
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1096P)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          0.002
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.370
_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
(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)
;
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
O1 O 0.37280(16) 0.9850(3) 0.07428(13) 0.0402(8) Uani 1.0 4 d . . .
O2 O 0.44379(15) 1.1224(3) 0.16037(13) 0.0371(7) Uani 1.0 4 d . . .
O3 O 0.35936(17) 0.4843(3) 0.07527(13) 0.0446(8) Uani 1.0 4 d . . .
O4 O 0.43153(15) 0.6237(3) 0.15975(14) 0.0391(7) Uani 1.0 4 d . . .
N1 N 0.59847(18) 1.0326(4) 0.13969(15) 0.0317(8) Uani 1.0 4 d . . .
N2 N 0.61505(18) 0.8589(4) 0.07068(15) 0.0304(8) Uani 1.0 4 d . . .
N3 N 0.52889(18) 0.8723(4) 0.06305(16) 0.0331(8) Uani 1.0 4 d . . .
N4 N 0.8148(2) 1.1281(4) 0.22900(18) 0.0441(10) Uani 1.0 4 d . . .
N5 N 0.58526(19) 0.5286(4) 0.14114(15) 0.0325(8) Uani 1.0 4 d . . .
N6 N 0.60104(18) 0.3603(4) 0.06886(15) 0.0311(8) Uani 1.0 4 d . . .
N7 N 0.51492(18) 0.3751(4) 0.06049(16) 0.0344(8) Uani 1.0 4 d . . .
N8 N 0.8007(2) 0.6326(4) 0.22648(19) 0.0459(10) Uani 1.0 4 d . . .
C1 C 0.5242(3) 0.9769(4) 0.10560(18) 0.0304(9) Uani 1.0 4 d . . .
C2 C 0.6557(3) 0.9568(4) 0.11700(18) 0.0290(9) Uani 1.0 4 d . . .
C3 C 0.7457(3) 0.9586(4) 0.13131(18) 0.0299(9) Uani 1.0 4 d . . .
C4 C 0.7896(3) 0.8703(4) 0.09643(18) 0.0308(9) Uani 1.0 4 d . . .
C5 C 0.7420(3) 0.7726(4) 0.04996(19) 0.0345(10) Uani 1.0 4 d . . .
C6 C 0.6561(3) 0.7667(4) 0.0377(2) 0.0344(10) Uani 1.0 4 d . . .
C7 C 0.7859(3) 1.0538(5) 0.1846(2) 0.0352(10) Uani 1.0 4 d . . .
C8 C 0.8842(3) 0.8761(4) 0.10505(19) 0.0309(9) Uani 1.0 4 d . . .
C9 C 0.9245(3) 0.9958(5) 0.0996(3) 0.0442(11) Uani 1.0 4 d . . .
C10 C 1.0125(3) 0.9997(5) 0.1054(3) 0.0497(12) Uani 1.0 4 d . . .
C11 C 1.0615(3) 0.8850(5) 0.1170(2) 0.0398(11) Uani 1.0 4 d . . .
C12 C 1.0203(3) 0.7655(5) 0.12449(19) 0.0358(10) Uani 1.0 4 d . . .
C13 C 0.9329(3) 0.7597(5) 0.11749(19) 0.0346(10) Uani 1.0 4 d . . .
C14 C 1.1557(3) 0.8912(5) 0.1215(3) 0.0509(13) Uani 1.0 4 d . . .
C15 C 0.4379(3) 1.0278(4) 0.11081(19) 0.0322(9) Uani 1.0 4 d . . .
C16 C 0.3629(3) 1.1793(5) 0.1703(3) 0.0411(11) Uani 1.0 4 d . . .
C17 C 0.3836(3) 1.2806(4) 0.2299(2) 0.0380(10) Uani 1.0 4 d . . .
C18 C 0.5109(3) 0.4768(4) 0.10481(18) 0.0306(9) Uani 1.0 4 d . . .
C19 C 0.6421(3) 0.4537(4) 0.11778(18) 0.0309(9) Uani 1.0 4 d . . .
C20 C 0.7320(3) 0.4552(4) 0.13306(18) 0.0305(9) Uani 1.0 4 d . . .
C21 C 0.7758(3) 0.3695(4) 0.09694(19) 0.0312(9) Uani 1.0 4 d . . .
C22 C 0.7283(3) 0.2763(4) 0.04713(19) 0.0322(10) Uani 1.0 4 d . . .
C23 C 0.6425(3) 0.2711(4) 0.0342(2) 0.0350(10) Uani 1.0 4 d . . .
C24 C 0.7720(3) 0.5528(5) 0.1848(2) 0.0331(10) Uani 1.0 4 d . . .
C25 C 0.8701(3) 0.3712(4) 0.10686(19) 0.0322(9) Uani 1.0 4 d . . .
C26 C 0.9237(3) 0.3778(4) 0.1748(2) 0.0353(10) Uani 1.0 4 d . . .
C27 C 1.0107(3) 0.3783(5) 0.1818(2) 0.0386(11) Uani 1.0 4 d . . .
C28 C 1.0481(3) 0.3729(5) 0.1224(2) 0.0383(10) Uani 1.0 4 d . . .
C29 C 0.9957(3) 0.3649(4) 0.0547(2) 0.0390(11) Uani 1.0 4 d . . .
C30 C 0.9079(3) 0.3640(4) 0.0466(2) 0.0372(10) Uani 1.0 4 d . . .
C31 C 1.1437(3) 0.3728(5) 0.1297(3) 0.0468(12) Uani 1.0 4 d . . .
C32 C 0.4254(3) 0.5283(5) 0.11115(19) 0.0345(10) Uani 1.0 4 d . . .
C33 C 0.3512(3) 0.6786(5) 0.1710(3) 0.0449(11) Uani 1.0 4 d . . .
C34 C 0.3731(3) 0.7815(5) 0.2293(2) 0.0404(11) Uani 1.0 4 d . . .
H5 H 0.7716 0.7095 0.0269 0.0414 Uiso 1.0 4 calc R . .
H6 H 0.6254 0.7002 0.0070 0.0412 Uiso 1.0 4 calc R . .
H9 H 0.8923 1.0762 0.0920 0.0530 Uiso 1.0 4 calc R . .
H10 H 1.0394 1.0832 0.1012 0.0597 Uiso 1.0 4 calc R . .
H12 H 1.0529 0.6857 0.1347 0.0429 Uiso 1.0 4 calc R . .
H13 H 0.9060 0.6760 0.1212 0.0415 Uiso 1.0 4 calc R . .
H14A H 1.1673 0.8937 0.0727 0.0610 Uiso 1.0 4 calc R . .
H14B H 1.1828 0.8119 0.1469 0.0610 Uiso 1.0 4 calc R . .
H14C H 1.1788 0.9720 0.1478 0.0610 Uiso 1.0 4 calc R . .
H16A H 0.3259 1.1081 0.1834 0.0493 Uiso 1.0 4 calc R . .
H16B H 0.3327 1.2226 0.1253 0.0493 Uiso 1.0 4 calc R . .
H17A H 0.4111 1.2358 0.2747 0.0456 Uiso 1.0 4 calc R . .
H17B H 0.3309 1.3238 0.2367 0.0456 Uiso 1.0 4 calc R . .
H17C H 0.4221 1.3484 0.2173 0.0456 Uiso 1.0 4 calc R . .
H22 H 0.7580 0.2161 0.0224 0.0386 Uiso 1.0 4 calc R . .
H23 H 0.6120 0.2071 0.0018 0.0420 Uiso 1.0 4 calc R . .
H26 H 0.8999 0.3819 0.2167 0.0423 Uiso 1.0 4 calc R . .
H27 H 1.0460 0.3825 0.2286 0.0463 Uiso 1.0 4 calc R . .
H29 H 1.0202 0.3600 0.0132 0.0468 Uiso 1.0 4 calc R . .
H30 H 0.8729 0.3585 -0.0003 0.0446 Uiso 1.0 4 calc R . .
H31A H 1.1657 0.4637 0.1407 0.0562 Uiso 1.0 4 calc R . .
H31B H 1.1578 0.3426 0.0844 0.0562 Uiso 1.0 4 calc R . .
H31C H 1.1696 0.3122 0.1688 0.0562 Uiso 1.0 4 calc R . .
H33A H 0.3156 0.6070 0.1856 0.0538 Uiso 1.0 4 calc R . .
H33B H 0.3192 0.7202 0.1260 0.0538 Uiso 1.0 4 calc R . .
H34A H 0.4048 0.7390 0.2734 0.0485 Uiso 1.0 4 calc R . .
H34B H 0.3206 0.8210 0.2388 0.0485 Uiso 1.0 4 calc R . .
H34C H 0.4081 0.8517 0.2140 0.0485 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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
O1 C15 1.206(5) yes . .
O2 C15 1.322(5) yes . .
O2 C16 1.464(5) yes . .
O3 C32 1.216(5) yes . .
O4 C32 1.315(5) yes . .
O4 C33 1.456(5) yes . .
N1 C1 1.352(5) yes . .
N1 C2 1.328(5) yes . .
N2 N3 1.366(4) yes . .
N2 C2 1.383(5) yes . .
N2 C6 1.359(6) yes . .
N3 C1 1.332(5) yes . .
N4 C7 1.146(6) yes . .
N5 C18 1.352(5) yes . .
N5 C19 1.325(5) yes . .
N6 N7 1.366(4) yes . .
N6 C19 1.382(5) yes . .
N6 C23 1.360(6) yes . .
N7 C18 1.328(5) yes . .
N8 C24 1.149(6) yes . .
C1 C15 1.497(6) yes . .
C2 C3 1.413(5) yes . .
C3 C4 1.380(6) yes . .
C3 C7 1.439(6) yes . .
C4 C5 1.427(5) yes . .
C4 C8 1.493(5) yes . .
C5 C6 1.350(5) yes . .
C8 C9 1.373(6) yes . .
C8 C13 1.393(6) yes . .
C9 C10 1.394(6) yes . .
C10 C11 1.380(6) yes . .
C11 C12 1.387(6) yes . .
C11 C14 1.498(6) yes . .
C12 C13 1.381(5) yes . .
C16 C17 1.502(6) yes . .
C18 C32 1.493(6) yes . .
C19 C20 1.410(5) yes . .
C20 C21 1.377(6) yes . .
C20 C24 1.436(6) yes . .
C21 C22 1.429(5) yes . .
C21 C25 1.486(5) yes . .
C22 C23 1.347(6) yes . .
C25 C26 1.395(5) yes . .
C25 C30 1.402(6) yes . .
C26 C27 1.374(6) yes . .
C27 C28 1.384(6) yes . .
C28 C29 1.384(5) yes . .
C28 C31 1.510(6) yes . .
C29 C30 1.384(6) yes . .
C33 C34 1.498(6) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 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
C15 O2 C16 115.8(3) yes . . .
C32 O4 C33 115.8(3) yes . . .
C1 N1 C2 102.1(3) yes . . .
N3 N2 C2 109.4(3) yes . . .
N3 N2 C6 126.4(3) yes . . .
C2 N2 C6 124.2(3) yes . . .
N2 N3 C1 101.2(3) yes . . .
C18 N5 C19 102.1(3) yes . . .
N7 N6 C19 109.6(3) yes . . .
N7 N6 C23 126.8(3) yes . . .
C19 N6 C23 123.6(3) yes . . .
N6 N7 C18 101.0(3) yes . . .
N1 C1 N3 117.3(4) yes . . .
N1 C1 C15 124.3(4) yes . . .
N3 C1 C15 118.4(3) yes . . .
N1 C2 N2 110.0(3) yes . . .
N1 C2 C3 132.7(4) yes . . .
N2 C2 C3 117.4(4) yes . . .
C2 C3 C4 120.2(4) yes . . .
C2 C3 C7 115.8(4) yes . . .
C4 C3 C7 124.0(4) yes . . .
C3 C4 C5 118.1(4) yes . . .
C3 C4 C8 122.1(4) yes . . .
C5 C4 C8 119.8(4) yes . . .
C4 C5 C6 122.3(4) yes . . .
N2 C6 C5 117.7(4) yes . . .
N4 C7 C3 176.5(5) yes . . .
C4 C8 C9 120.6(4) yes . . .
C4 C8 C13 120.5(4) yes . . .
C9 C8 C13 118.9(4) yes . . .
C8 C9 C10 120.2(4) yes . . .
C9 C10 C11 121.5(4) yes . . .
C10 C11 C12 117.6(4) yes . . .
C10 C11 C14 120.6(4) yes . . .
C12 C11 C14 121.8(4) yes . . .
C11 C12 C13 121.5(4) yes . . .
C8 C13 C12 120.2(4) yes . . .
O1 C15 O2 125.9(4) yes . . .
O1 C15 C1 123.0(4) yes . . .
O2 C15 C1 111.0(3) yes . . .
O2 C16 C17 107.2(3) yes . . .
N5 C18 N7 117.5(4) yes . . .
N5 C18 C32 123.8(4) yes . . .
N7 C18 C32 118.7(3) yes . . .
N5 C19 N6 109.9(3) yes . . .
N5 C19 C20 132.1(4) yes . . .
N6 C19 C20 118.1(4) yes . . .
C19 C20 C21 119.8(4) yes . . .
C19 C20 C24 116.2(4) yes . . .
C21 C20 C24 124.0(4) yes . . .
C20 C21 C22 118.4(4) yes . . .
C20 C21 C25 122.8(4) yes . . .
C22 C21 C25 118.8(4) yes . . .
C21 C22 C23 122.0(4) yes . . .
N6 C23 C22 118.1(4) yes . . .
N8 C24 C20 177.2(5) yes . . .
C21 C25 C26 122.3(4) yes . . .
C21 C25 C30 119.8(3) yes . . .
C26 C25 C30 117.9(4) yes . . .
C25 C26 C27 120.5(4) yes . . .
C26 C27 C28 121.7(4) yes . . .
C27 C28 C29 118.3(4) yes . . .
C27 C28 C31 121.9(4) yes . . .
C29 C28 C31 119.8(4) yes . . .
C28 C29 C30 120.8(4) yes . . .
C25 C30 C29 120.7(4) yes . . .
O3 C32 O4 125.8(4) yes . . .
O3 C32 C18 122.6(4) yes . . .
O4 C32 C18 111.7(3) yes . . .
O4 C33 C34 106.7(3) yes . . .
C4 C5 H5 118.858 no . . .
C6 C5 H5 118.850 no . . .
N2 C6 H6 121.127 no . . .
C5 C6 H6 121.137 no . . .
C8 C9 H9 119.874 no . . .
C10 C9 H9 119.887 no . . .
C9 C10 H10 119.235 no . . .
C11 C10 H10 119.234 no . . .
C11 C12 H12 119.265 no . . .
C13 C12 H12 119.269 no . . .
C8 C13 H13 119.867 no . . .
C12 C13 H13 119.883 no . . .
C11 C14 H14A 109.478 no . . .
C11 C14 H14B 109.476 no . . .
C11 C14 H14C 109.472 no . . .
H14A C14 H14B 109.465 no . . .
H14A C14 H14C 109.473 no . . .
H14B C14 H14C 109.462 no . . .
O2 C16 H16A 110.291 no . . .
O2 C16 H16B 110.296 no . . .
C17 C16 H16A 110.276 no . . .
C17 C16 H16B 110.283 no . . .
H16A C16 H16B 108.533 no . . .
C16 C17 H17A 109.476 no . . .
C16 C17 H17B 109.463 no . . .
C16 C17 H17C 109.469 no . . .
H17A C17 H17B 109.473 no . . .
H17A C17 H17C 109.475 no . . .
H17B C17 H17C 109.473 no . . .
C21 C22 H22 118.991 no . . .
C23 C22 H22 118.985 no . . .
N6 C23 H23 120.964 no . . .
C22 C23 H23 120.969 no . . .
C25 C26 H26 119.746 no . . .
C27 C26 H26 119.738 no . . .
C26 C27 H27 119.147 no . . .
C28 C27 H27 119.161 no . . .
C28 C29 H29 119.581 no . . .
C30 C29 H29 119.587 no . . .
C25 C30 H30 119.649 no . . .
C29 C30 H30 119.642 no . . .
C28 C31 H31A 109.468 no . . .
C28 C31 H31B 109.471 no . . .
C28 C31 H31C 109.473 no . . .
H31A C31 H31B 109.476 no . . .
H31A C31 H31C 109.464 no . . .
H31B C31 H31C 109.475 no . . .
O4 C33 H33A 110.381 no . . .
O4 C33 H33B 110.383 no . . .
C34 C33 H33A 110.384 no . . .
C34 C33 H33B 110.387 no . . .
H33A C33 H33B 108.609 no . . .
C33 C34 H34A 109.471 no . . .
C33 C34 H34B 109.467 no . . .
C33 C34 H34C 109.466 no . . .
H34A C34 H34B 109.475 no . . .
H34A C34 H34C 109.474 no . . .
H34B C34 H34C 109.474 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
C15 O2 C16 C17 178.3(3) no . . . .
C16 O2 C15 O1 -0.5(6) no . . . .
C16 O2 C15 C1 -179.8(3) no . . . .
C32 O4 C33 C34 178.4(3) no . . . .
C33 O4 C32 O3 0.7(6) no . . . .
C33 O4 C32 C18 -178.8(3) no . . . .
C1 N1 C2 N2 -0.1(4) no . . . .
C1 N1 C2 C3 -180.0(4) no . . . .
C2 N1 C1 N3 -0.1(4) no . . . .
C2 N1 C1 C15 -178.0(3) no . . . .
N3 N2 C2 N1 0.2(4) no . . . .
N3 N2 C2 C3 -179.9(3) no . . . .
C2 N2 N3 C1 -0.2(4) no . . . .
N3 N2 C6 C5 177.5(3) no . . . .
C6 N2 N3 C1 -179.1(4) no . . . .
C2 N2 C6 C5 -1.2(6) no . . . .
C6 N2 C2 N1 179.1(3) no . . . .
C6 N2 C2 C3 -1.0(5) no . . . .
N2 N3 C1 N1 0.2(4) no . . . .
N2 N3 C1 C15 178.3(3) no . . . .
C18 N5 C19 N6 -0.0(4) no . . . .
C18 N5 C19 C20 178.9(4) no . . . .
C19 N5 C18 N7 0.2(4) no . . . .
C19 N5 C18 C32 -179.0(3) no . . . .
N7 N6 C19 N5 -0.2(4) no . . . .
N7 N6 C19 C20 -179.3(3) no . . . .
C19 N6 N7 C18 0.3(4) no . . . .
N7 N6 C23 C22 176.7(3) no . . . .
C23 N6 N7 C18 -178.2(4) no . . . .
C19 N6 C23 C22 -1.5(6) no . . . .
C23 N6 C19 N5 178.3(3) no . . . .
C23 N6 C19 C20 -0.8(5) no . . . .
N6 N7 C18 N5 -0.3(4) no . . . .
N6 N7 C18 C32 179.0(3) no . . . .
N1 C1 C15 O1 172.2(4) no . . . .
N1 C1 C15 O2 -8.5(5) no . . . .
N3 C1 C15 O1 -5.7(6) no . . . .
N3 C1 C15 O2 173.6(3) no . . . .
N1 C2 C3 C4 -176.4(4) no . . . .
N1 C2 C3 C7 5.3(6) no . . . .
N2 C2 C3 C4 3.7(5) no . . . .
N2 C2 C3 C7 -174.6(3) no . . . .
C2 C3 C4 C5 -4.2(5) no . . . .
C2 C3 C4 C8 174.7(3) no . . . .
C7 C3 C4 C5 174.0(4) no . . . .
C7 C3 C4 C8 -7.1(6) no . . . .
C3 C4 C5 C6 2.0(6) no . . . .
C3 C4 C8 C9 -47.2(5) no . . . .
C3 C4 C8 C13 133.9(4) no . . . .
C5 C4 C8 C9 131.7(4) no . . . .
C5 C4 C8 C13 -47.2(5) no . . . .
C8 C4 C5 C6 -177.0(3) no . . . .
C4 C5 C6 N2 0.7(6) no . . . .
C4 C8 C9 C10 -177.9(3) no . . . .
C4 C8 C13 C12 179.2(3) no . . . .
C9 C8 C13 C12 0.3(6) no . . . .
C13 C8 C9 C10 1.0(6) no . . . .
C8 C9 C10 C11 -0.4(7) no . . . .
C9 C10 C11 C12 -1.5(6) no . . . .
C9 C10 C11 C14 178.8(4) no . . . .
C10 C11 C12 C13 2.8(6) no . . . .
C14 C11 C12 C13 -177.5(4) no . . . .
C11 C12 C13 C8 -2.3(6) no . . . .
N5 C18 C32 O3 176.3(4) no . . . .
N5 C18 C32 O4 -4.2(5) no . . . .
N7 C18 C32 O3 -2.9(6) no . . . .
N7 C18 C32 O4 176.6(3) no . . . .
N5 C19 C20 C21 -175.8(4) no . . . .
N5 C19 C20 C24 1.8(6) no . . . .
N6 C19 C20 C21 3.0(5) no . . . .
N6 C19 C20 C24 -179.3(3) no . . . .
C19 C20 C21 C22 -3.0(6) no . . . .
C19 C20 C21 C25 176.1(3) no . . . .
C24 C20 C21 C22 179.5(4) no . . . .
C24 C20 C21 C25 -1.3(6) no . . . .
C20 C21 C22 C23 0.7(6) no . . . .
C20 C21 C25 C26 45.5(6) no . . . .
C20 C21 C25 C30 -135.4(4) no . . . .
C22 C21 C25 C26 -135.3(4) no . . . .
C22 C21 C25 C30 43.7(5) no . . . .
C25 C21 C22 C23 -178.5(3) no . . . .
C21 C22 C23 N6 1.5(6) no . . . .
C21 C25 C26 C27 179.6(4) no . . . .
C21 C25 C30 C29 -179.7(4) no . . . .
C26 C25 C30 C29 -0.7(6) no . . . .
C30 C25 C26 C27 0.6(6) no . . . .
C25 C26 C27 C28 0.2(6) no . . . .
C26 C27 C28 C29 -0.9(6) no . . . .
C26 C27 C28 C31 -179.7(4) no . . . .
C27 C28 C29 C30 0.8(6) no . . . .
C31 C28 C29 C30 179.6(4) no . . . .
C28 C29 C30 C25 0.0(6) 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 N3 2.794(4) no . .
O1 C16 2.688(6) no . .
O2 N1 2.742(4) no . .
O2 N3 3.543(5) no . .
O3 N7 2.790(5) no . .
O3 C33 2.679(6) no . .
O4 N5 2.733(4) no . .
O4 N7 3.541(5) no . .
N1 C6 3.520(5) no . .
N1 C7 2.958(5) no . .
N2 C4 2.744(5) no . .
N2 C15 3.520(5) no . .
N3 C3 3.557(5) no . .
N4 C2 3.422(5) no . .
N4 C4 3.563(5) no . .
N4 C9 3.557(6) no . .
N5 C23 3.513(6) no . .
N5 C24 2.948(5) no . .
N6 C21 2.745(5) no . .
N6 C32 3.513(6) no . .
N7 C20 3.560(5) no . .
N8 C19 3.427(5) no . .
N8 C21 3.562(6) no . .
N8 C26 3.482(6) no . .
C1 C3 3.490(5) no . .
C1 C6 3.417(6) no . .
C2 C5 2.765(6) no . .
C2 C15 3.543(6) no . .
C3 C6 2.799(5) no . .
C3 C9 3.073(6) no . .
C5 C13 3.069(5) no . .
C7 C8 2.983(6) no . .
C7 C9 3.059(6) no . .
C8 C11 2.807(6) no . .
C9 C12 2.752(6) no . .
C10 C13 2.748(6) no . .
C18 C20 3.483(5) no . .
C18 C23 3.413(6) no . .
C19 C22 2.759(6) no . .
C19 C32 3.533(6) no . .
C20 C23 2.800(5) no . .
C20 C26 3.111(5) no . .
C22 C30 3.015(6) no . .
C24 C25 2.986(6) no . .
C24 C26 3.034(6) no . .
C25 C28 2.809(6) no . .
C26 C29 2.762(6) no . .
C27 C30 2.750(5) no . .
C32 C34 3.592(6) no . .
O1 N2 3.200(4) no . 3_675
O1 C6 3.235(5) no . 3_675
O1 C23 3.260(5) no . 3_665
O1 C34 3.574(5) no . .
O2 O4 3.579(4) no . 2_655
O2 N7 3.487(5) no . 1_565
O3 N6 3.317(4) no . 3_665
O3 C6 3.272(5) no . 3_665
O3 C16 3.534(6) no . 1_545
O3 C17 3.524(5) no . 1_545
O3 C22 3.425(5) no . 3_665
O3 C23 3.201(5) no . 3_665
O4 O2 3.579(4) no . 2_645
N1 N6 3.541(5) no . 1_565
N1 C17 3.497(5) no . 2_645
N1 C23 3.281(5) no . 1_565
N1 C34 3.476(5) no . 2_655
N2 O1 3.200(4) no . 3_675
N2 C15 3.554(5) no . 3_675
N3 N3 3.488(5) no . 3_675
N3 N7 3.377(5) no . 3_665
N3 C1 3.477(5) no . 3_675
N3 C15 3.588(5) no . 3_675
N3 C23 3.304(5) no . 3_665
N4 C21 3.439(6) no . 1_565
N4 C25 3.591(6) no . 1_565
N4 C26 3.327(6) no . 1_565
N5 C6 3.423(6) no . .
N5 C17 3.472(5) no . 2_645
N5 C34 3.448(5) no . 2_645
N6 O3 3.317(4) no . 3_665
N6 N1 3.541(5) no . 1_545
N6 C32 3.531(5) no . 3_665
N7 O2 3.487(5) no . 1_545
N7 N3 3.377(5) no . 3_665
N7 N7 3.355(5) no . 3_665
N7 C6 3.299(5) no . 3_665
N7 C18 3.412(5) no . 3_665
N8 C4 3.401(6) no . .
N8 C5 3.569(5) no . .
N8 C13 3.492(6) no . .
N8 C17 3.553(6) no . 2_645
C1 N3 3.477(5) no . 3_675
C2 C17 3.560(6) no . 2_645
C2 C23 3.497(6) no . 1_565
C3 C22 3.536(6) no . 1_565
C4 N8 3.401(6) no . .
C5 N8 3.569(5) no . .
C5 C20 3.558(6) no . .
C5 C24 3.328(6) no . .
C6 O1 3.235(5) no . 3_675
C6 O3 3.272(5) no . 3_665
C6 N5 3.423(6) no . .
C6 N7 3.299(5) no . 3_665
C6 C15 3.557(5) no . 3_675
C6 C19 3.503(6) no . .
C7 C21 3.553(6) no . 1_565
C7 C22 3.404(6) no . 1_565
C12 C29 3.597(6) no . 3_765
C13 N8 3.492(6) no . .
C15 N2 3.554(5) no . 3_675
C15 N3 3.588(5) no . 3_675
C15 C6 3.557(5) no . 3_675
C16 O3 3.534(6) no . 1_565
C17 O3 3.524(5) no . 1_565
C17 N1 3.497(5) no . 2_655
C17 N5 3.472(5) no . 2_655
C17 N8 3.553(6) no . 2_655
C17 C2 3.560(6) no . 2_655
C17 C32 3.502(6) no . 1_565
C18 N7 3.412(5) no . 3_665
C19 C6 3.503(6) no . .
C19 C34 3.422(6) no . 2_645
C20 C5 3.558(6) no . .
C21 N4 3.439(6) no . 1_545
C21 C7 3.553(6) no . 1_545
C22 O3 3.425(5) no . 3_665
C22 C3 3.536(6) no . 1_545
C22 C7 3.404(6) no . 1_545
C23 O1 3.260(5) no . 3_665
C23 O3 3.201(5) no . 3_665
C23 N1 3.281(5) no . 1_545
C23 N3 3.304(5) no . 3_665
C23 C2 3.497(6) no . 1_545
C23 C32 3.398(6) no . 3_665
C24 C5 3.328(6) no . .
C25 N4 3.591(6) no . 1_545
C26 N4 3.327(6) no . 1_545
C29 C12 3.597(6) no . 3_765
C29 C29 3.423(6) no . 3_765
C32 N6 3.531(5) no . 3_665
C32 C17 3.502(6) no . 1_545
C32 C23 3.398(6) no . 3_665
C34 O1 3.574(5) no . .
C34 N1 3.476(5) no . 2_645
C34 N5 3.448(5) no . 2_655
C34 C19 3.422(6) no . 2_655
O1 H16A 2.6456 no . .
O1 H16B 2.6902 no . .
O2 H17A 2.5936 no . .
O2 H17B 3.2411 no . .
O2 H17C 2.5564 no . .
O3 H33A 2.6425 no . .
O3 H33B 2.6739 no . .
O4 H34A 2.5559 no . .
O4 H34B 3.2258 no . .
O4 H34C 2.5587 no . .
N2 H5 3.1773 no . .
N3 H6 2.6763 no . .
N4 H9 3.1468 no . .
N6 H22 3.1803 no . .
N7 H23 2.6831 no . .
N8 H26 2.9922 no . .
C2 H6 3.2761 no . .
C3 H5 3.2601 no . .
C3 H9 2.8622 no . .
C4 H6 3.2942 no . .
C4 H9 2.6468 no . .
C4 H13 2.6654 no . .
C5 H13 2.8645 no . .
C7 H9 2.6998 no . .
C8 H5 2.6681 no . .
C8 H10 3.2494 no . .
C8 H12 3.2585 no . .
C9 H13 3.2409 no . .
C10 H12 3.2266 no . .
C10 H14A 2.8825 no . .
C10 H14B 3.2725 no . .
C10 H14C 2.6373 no . .
C11 H9 3.2717 no . .
C11 H13 3.2666 no . .
C12 H10 3.2275 no . .
C12 H14A 3.0215 no . .
C12 H14B 2.5947 no . .
C12 H14C 3.2332 no . .
C13 H5 2.8387 no . .
C13 H9 3.2439 no . .
C14 H10 2.6483 no . .
C14 H12 2.6776 no . .
C15 H16A 2.6058 no . .
C15 H16B 2.6271 no . .
C19 H23 3.2705 no . .
C20 H22 3.2631 no . .
C20 H26 2.9216 no . .
C21 H23 3.2910 no . .
C21 H26 2.6943 no . .
C21 H30 2.6518 no . .
C22 H30 2.7812 no . .
C24 H26 2.6408 no . .
C25 H22 2.6472 no . .
C25 H27 3.2562 no . .
C25 H29 3.2754 no . .
C26 H30 3.2576 no . .
C27 H29 3.2363 no . .
C27 H31A 2.8845 no . .
C27 H31B 3.3031 no . .
C27 H31C 2.6937 no . .
C28 H26 3.2597 no . .
C28 H30 3.2596 no . .
C29 H27 3.2338 no . .
C29 H31A 3.0379 no . .
C29 H31B 2.5541 no . .
C29 H31C 3.2003 no . .
C30 H22 2.7783 no . .
C30 H26 3.2593 no . .
C31 H27 2.6833 no . .
C31 H29 2.6469 no . .
C32 H33A 2.5967 no . .
C32 H33B 2.6173 no . .
H5 H6 2.2994 no . .
H5 H13 2.5214 no . .
H9 H10 2.3310 no . .
H10 H14A 2.9228 no . .
H10 H14B 3.5440 no . .
H10 H14C 2.4902 no . .
H12 H13 2.3190 no . .
H12 H14A 3.1563 no . .
H12 H14B 2.4052 no . .
H12 H14C 3.4800 no . .
H16A H17A 2.3483 no . .
H16A H17B 2.3743 no . .
H16A H17C 2.8544 no . .
H16B H17A 2.8544 no . .
H16B H17B 2.3474 no . .
H16B H17C 2.3751 no . .
H22 H23 2.2961 no . .
H22 H30 2.4361 no . .
H26 H27 2.3080 no . .
H27 H31A 2.9067 no . .
H27 H31B 3.5891 no . .
H27 H31C 2.5774 no . .
H29 H30 2.3230 no . .
H29 H31A 3.1660 no . .
H29 H31B 2.3431 no . .
H29 H31C 3.4267 no . .
H33A H34A 2.3592 no . .
H33A H34B 2.3575 no . .
H33A H34C 2.8520 no . .
H33B H34A 2.8521 no . .
H33B H34B 2.3596 no . .
H33B H34C 2.3571 no . .
O1 H6 3.5038 no . 3_675
O1 H14A 3.4145 no . 1_455
O1 H22 3.1944 no . 3_665
O1 H23 2.4426 no . 3_665
O1 H33B 3.0076 no . .
O1 H34C 2.9141 no . .
O2 H34A 2.7513 no . 2_655
O2 H34C 2.9850 no . .
O3 H5 3.1975 no . 3_665
O3 H6 2.4586 no . 3_665
O3 H16B 2.8426 no . 1_545
O3 H17B 3.5675 no . 1_545
O3 H17C 2.9968 no . 1_545
O3 H23 3.4823 no . 3_665
O3 H31A 3.5822 no . 1_455
O3 H31B 3.5674 no . 1_455
O4 H17A 2.8054 no . 2_645
O4 H17C 2.9734 no . 1_545
O4 H23 3.4406 no . 3_665
N1 H17A 3.3983 no . 2_645
N1 H17B 3.1660 no . 2_645
N1 H17C 3.3499 no . 2_645
N1 H23 3.1869 no . 1_565
N1 H33A 3.3955 no . 2_655
N1 H34A 2.6469 no . 2_655
N2 H17A 3.2856 no . 2_645
N2 H17B 3.5915 no . 2_645
N3 H17A 3.3199 no . 2_645
N3 H23 2.4688 no . 3_665
N4 H12 3.0406 no . 2_755
N4 H14B 2.9786 no . 2_755
N4 H26 2.9112 no . 1_565
N4 H27 3.3022 no . 2_755
N4 H31A 2.9295 no . 2_755
N4 H33A 2.9061 no . 2_655
N4 H34B 3.0578 no . 2_655
N5 H6 3.2404 no . .
N5 H16A 3.4303 no . 2_645
N5 H17A 2.6063 no . 2_645
N5 H34A 3.3037 no . 2_645
N5 H34B 3.2153 no . 2_645
N5 H34C 3.2485 no . 2_645
N6 H34A 3.2468 no . 2_645
N7 H6 2.4656 no . 3_665
N7 H17C 3.5994 no . 1_545
N7 H34A 3.4278 no . 2_645
N8 H13 2.9020 no . .
N8 H14C 2.8353 no . 2_745
N8 H16A 2.9236 no . 2_645
N8 H17A 3.5475 no . 2_645
N8 H17B 3.0342 no . 2_645
N8 H27 3.4839 no . 2_755
N8 H31C 2.6457 no . 2_755
C1 H17A 3.3242 no . 2_645
C1 H17C 3.5314 no . 2_645
C1 H23 3.5056 no . 1_565
C1 H23 3.2331 no . 3_665
C1 H34A 3.5116 no . 2_655
C1 H34C 3.2935 no . .
C2 H17A 3.3390 no . 2_645
C2 H17B 3.0425 no . 2_645
C2 H23 3.2984 no . 1_565
C3 H17B 3.2958 no . 2_645
C3 H22 3.3293 no . 1_565
C5 H16B 3.2908 no . 3_675
C5 H31B 3.4783 no . 3_765
C6 H16B 3.1338 no . 3_675
C7 H17B 3.4893 no . 2_645
C7 H22 3.4230 no . 1_565
C7 H27 3.3264 no . 2_755
C7 H31A 3.3649 no . 2_755
C7 H33A 3.2635 no . 2_655
C8 H27 3.1211 no . 2_755
C9 H14A 3.4747 no . 3_775
C9 H22 3.5354 no . 1_565
C9 H27 3.3867 no . 2_755
C10 H26 3.5752 no . 2_755
C11 H26 3.0865 no . 2_755
C11 H29 3.5291 no . 3_765
C11 H30 3.5882 no . 3_765
C12 H26 3.2351 no . 2_755
C12 H27 3.3886 no . 2_755
C12 H29 2.8470 no . 3_765
C12 H30 3.4178 no . 3_765
C13 H27 3.1187 no . 2_755
C13 H29 2.9846 no . 3_765
C14 H16A 3.4919 no . 1_655
C14 H22 3.4734 no . 3_765
C14 H26 3.3701 no . 2_755
C14 H30 3.3565 no . 3_765
C14 H33B 3.1163 no . 1_655
C14 H34B 3.1616 no . 1_655
C15 H6 3.5297 no . 3_675
C15 H23 3.1614 no . 3_665
C15 H34C 2.7460 no . .
C16 H14C 3.5593 no . 1_455
C16 H31C 3.3685 no . 1_465
C16 H34C 3.4153 no . .
C17 H31C 3.4033 no . 1_465
C17 H33A 3.4846 no . 1_565
C17 H34A 3.4335 no . 2_655
C17 H34C 3.3662 no . 2_655
C18 H6 3.2369 no . 3_665
C18 H17A 3.5063 no . 2_645
C18 H17C 3.0778 no . 1_545
C18 H34A 3.3928 no . 2_645
C19 H6 3.2116 no . .
C19 H34A 3.1730 no . 2_645
C19 H34B 2.9719 no . 2_645
C19 H34C 3.5945 no . 2_645
C20 H5 3.3818 no . .
C20 H6 3.5957 no . .
C20 H34B 3.0427 no . 2_645
C21 H9 3.4865 no . 1_545
C22 H9 3.2732 no . 1_545
C22 H14A 3.5258 no . 3_765
C22 H33B 3.2134 no . 3_665
C23 H33B 3.2223 no . 3_665
C24 H5 3.3773 no . .
C24 H13 2.9429 no . .
C24 H14C 3.2115 no . 2_745
C24 H16A 3.2630 no . 2_645
C24 H34B 3.2489 no . 2_645
C25 H9 2.9879 no . 1_545
C25 H13 3.0997 no . .
C26 H9 3.3863 no . 1_545
C26 H13 3.1414 no . .
C27 H10 3.3953 no . 1_545
C27 H12 3.3064 no . .
C27 H13 3.4904 no . .
C28 H10 2.9201 no . 1_545
C28 H12 3.1333 no . .
C29 H9 3.4713 no . 1_545
C29 H10 2.9879 no . 1_545
C29 H12 3.5828 no . .
C29 H12 3.5487 no . 3_765
C29 H29 3.0228 no . 3_765
C30 H9 3.0258 no . 1_545
C30 H10 3.5326 no . 1_545
C30 H13 3.4252 no . .
C30 H14A 3.4740 no . 3_765
C30 H29 3.2800 no . 3_765
C31 H10 3.3292 no . 1_545
C31 H12 3.4578 no . .
C31 H16B 3.4001 no . 1_645
C31 H17B 3.2952 no . 1_645
C32 H6 3.1833 no . 3_665
C32 H16B 3.4304 no . 1_545
C32 H17C 2.7059 no . 1_545
C32 H23 3.3760 no . 3_665
C33 H14B 2.9615 no . 1_455
C33 H17C 3.5397 no . 1_545
C34 H14B 3.1433 no . 1_455
C34 H16A 3.4201 no . .
C34 H17A 3.5087 no . 2_645
C34 H17C 3.2998 no . 2_645
H5 O3 3.1975 no . 3_665
H5 C20 3.3818 no . .
H5 C24 3.3773 no . .
H5 H16B 3.0959 no . 3_675
H5 H31B 2.6444 no . 3_765
H6 O1 3.5038 no . 3_675
H6 O3 2.4586 no . 3_665
H6 N5 3.2404 no . .
H6 N7 2.4656 no . 3_665
H6 C15 3.5297 no . 3_675
H6 C18 3.2369 no . 3_665
H6 C19 3.2116 no . .
H6 C20 3.5957 no . .
H6 C32 3.1833 no . 3_665
H6 H16B 2.8344 no . 3_675
H9 C21 3.4865 no . 1_565
H9 C22 3.2732 no . 1_565
H9 C25 2.9879 no . 1_565
H9 C26 3.3863 no . 1_565
H9 C29 3.4713 no . 1_565
H9 C30 3.0258 no . 1_565
H9 H14A 3.0853 no . 3_775
H9 H22 2.6747 no . 1_565
H9 H30 3.2988 no . 1_565
H10 C27 3.3953 no . 1_565
H10 C28 2.9201 no . 1_565
H10 C29 2.9879 no . 1_565
H10 C30 3.5326 no . 1_565
H10 C31 3.3292 no . 1_565
H10 H29 3.2097 no . 1_565
H10 H31B 3.2660 no . 1_565
H10 H31C 3.1827 no . 1_565
H12 N4 3.0406 no . 2_745
H12 C27 3.3064 no . .
H12 C28 3.1333 no . .
H12 C29 3.5828 no . .
H12 C29 3.5487 no . 3_765
H12 C31 3.4578 no . .
H12 H26 3.3870 no . 2_755
H12 H27 3.5262 no . .
H12 H29 2.8433 no . 3_765
H12 H30 3.0593 no . 3_765
H12 H31A 2.8502 no . .
H13 N8 2.9020 no . .
H13 C24 2.9429 no . .
H13 C25 3.0997 no . .
H13 C26 3.1414 no . .
H13 C27 3.4904 no . .
H13 C30 3.4252 no . .
H13 H26 3.4624 no . .
H13 H27 3.4713 no . 2_755
H13 H29 3.0460 no . 3_765
H14A O1 3.4145 no . 1_655
H14A C9 3.4747 no . 3_775
H14A C22 3.5258 no . 3_765
H14A C30 3.4740 no . 3_765
H14A H9 3.0853 no . 3_775
H14A H22 2.6047 no . 3_765
H14A H30 2.8772 no . 3_765
H14A H33B 2.9910 no . 1_655
H14B N4 2.9786 no . 2_745
H14B C33 2.9615 no . 1_655
H14B C34 3.1433 no . 1_655
H14B H22 3.5414 no . 3_765
H14B H26 3.2193 no . 2_755
H14B H30 3.2221 no . 3_765
H14B H31A 3.4888 no . .
H14B H33A 2.9361 no . 1_655
H14B H33B 2.4794 no . 1_655
H14B H34B 2.5176 no . 1_655
H14B H34C 3.5977 no . 1_655
H14C N8 2.8353 no . 2_755
H14C C16 3.5593 no . 1_655
H14C C24 3.2115 no . 2_755
H14C H16A 2.6852 no . 1_655
H14C H26 3.2174 no . 2_755
H14C H31C 3.4284 no . 1_565
H14C H33B 3.4574 no . 1_655
H14C H34B 2.9658 no . 1_655
H16A N5 3.4303 no . 2_655
H16A N8 2.9236 no . 2_655
H16A C14 3.4919 no . 1_455
H16A C24 3.2630 no . 2_655
H16A C34 3.4201 no . .
H16A H14C 2.6852 no . 1_455
H16A H31C 3.1996 no . 1_465
H16A H34B 3.0605 no . .
H16A H34C 2.8833 no . .
H16B O3 2.8426 no . 1_565
H16B C5 3.2908 no . 3_675
H16B C6 3.1338 no . 3_675
H16B C31 3.4001 no . 1_465
H16B C32 3.4304 no . 1_565
H16B H5 3.0959 no . 3_675
H16B H6 2.8344 no . 3_675
H16B H31B 3.0021 no . 1_465
H16B H31C 3.0372 no . 1_465
H17A O4 2.8054 no . 2_655
H17A N1 3.3983 no . 2_655
H17A N2 3.2856 no . 2_655
H17A N3 3.3199 no . 2_655
H17A N5 2.6063 no . 2_655
H17A N8 3.5475 no . 2_655
H17A C1 3.3242 no . 2_655
H17A C2 3.3390 no . 2_655
H17A C18 3.5063 no . 2_655
H17A C34 3.5087 no . 2_655
H17A H34A 3.2657 no . 2_655
H17A H34C 3.0886 no . 2_655
H17B O3 3.5675 no . 1_565
H17B N1 3.1660 no . 2_655
H17B N2 3.5915 no . 2_655
H17B N8 3.0342 no . 2_655
H17B C2 3.0425 no . 2_655
H17B C3 3.2958 no . 2_655
H17B C7 3.4893 no . 2_655
H17B C31 3.2952 no . 1_465
H17B H31A 3.2091 no . 1_465
H17B H31B 3.5736 no . 1_465
H17B H31C 2.6444 no . 1_465
H17B H33A 2.9838 no . 1_565
H17C O3 2.9968 no . 1_565
H17C O4 2.9734 no . 1_565
H17C N1 3.3499 no . 2_655
H17C N7 3.5994 no . 1_565
H17C C1 3.5314 no . 2_655
H17C C18 3.0778 no . 1_565
H17C C32 2.7059 no . 1_565
H17C C33 3.5397 no . 1_565
H17C C34 3.2998 no . 2_655
H17C H33A 3.0867 no . 1_565
H17C H34A 2.9543 no . 2_655
H17C H34C 2.7649 no . 2_655
H22 O1 3.1944 no . 3_665
H22 C3 3.3293 no . 1_545
H22 C7 3.4230 no . 1_545
H22 C9 3.5354 no . 1_545
H22 C14 3.4734 no . 3_765
H22 H9 2.6747 no . 1_545
H22 H14A 2.6047 no . 3_765
H22 H14B 3.5414 no . 3_765
H22 H33B 2.9012 no . 3_665
H23 O1 2.4426 no . 3_665
H23 O3 3.4823 no . 3_665
H23 O4 3.4406 no . 3_665
H23 N1 3.1869 no . 1_545
H23 N3 2.4688 no . 3_665
H23 C1 3.5056 no . 1_545
H23 C1 3.2331 no . 3_665
H23 C2 3.2984 no . 1_545
H23 C15 3.1614 no . 3_665
H23 C32 3.3760 no . 3_665
H23 H33B 2.9541 no . 3_665
H26 N4 2.9112 no . 1_545
H26 C10 3.5752 no . 2_745
H26 C11 3.0865 no . 2_745
H26 C12 3.2351 no . 2_745
H26 C14 3.3701 no . 2_745
H26 H12 3.3870 no . 2_745
H26 H13 3.4624 no . .
H26 H14B 3.2193 no . 2_745
H26 H14C 3.2174 no . 2_745
H27 N4 3.3022 no . 2_745
H27 N8 3.4839 no . 2_745
H27 C7 3.3264 no . 2_745
H27 C8 3.1211 no . 2_745
H27 C9 3.3867 no . 2_745
H27 C12 3.3886 no . 2_745
H27 C13 3.1187 no . 2_745
H27 H12 3.5262 no . .
H27 H13 3.4713 no . 2_745
H29 C11 3.5291 no . 3_765
H29 C12 2.8470 no . 3_765
H29 C13 2.9846 no . 3_765
H29 C29 3.0228 no . 3_765
H29 C30 3.2800 no . 3_765
H29 H10 3.2097 no . 1_545
H29 H12 2.8433 no . 3_765
H29 H13 3.0460 no . 3_765
H29 H29 2.8915 no . 3_765
H29 H30 3.3292 no . 3_765
H30 C11 3.5882 no . 3_765
H30 C12 3.4178 no . 3_765
H30 C14 3.3565 no . 3_765
H30 H9 3.2988 no . 1_545
H30 H12 3.0593 no . 3_765
H30 H14A 2.8772 no . 3_765
H30 H14B 3.2221 no . 3_765
H30 H29 3.3292 no . 3_765
H30 H31A 3.1522 no . 3_765
H30 H31B 3.3725 no . 3_765
H30 H33B 3.5718 no . 3_665
H31A O3 3.5822 no . 1_655
H31A N4 2.9295 no . 2_745
H31A C7 3.3649 no . 2_745
H31A H12 2.8502 no . .
H31A H14B 3.4888 no . .
H31A H17B 3.2091 no . 1_645
H31A H30 3.1522 no . 3_765
H31A H33A 2.7775 no . 1_655
H31B O3 3.5674 no . 1_655
H31B C5 3.4783 no . 3_765
H31B H5 2.6444 no . 3_765
H31B H10 3.2660 no . 1_545
H31B H16B 3.0021 no . 1_645
H31B H17B 3.5736 no . 1_645
H31B H30 3.3725 no . 3_765
H31C N8 2.6457 no . 2_745
H31C C16 3.3685 no . 1_645
H31C C17 3.4033 no . 1_645
H31C H10 3.1827 no . 1_545
H31C H14C 3.4284 no . 1_545
H31C H16A 3.1996 no . 1_645
H31C H16B 3.0372 no . 1_645
H31C H17B 2.6444 no . 1_645
H33A N1 3.3955 no . 2_645
H33A N4 2.9061 no . 2_645
H33A C7 3.2635 no . 2_645
H33A C17 3.4846 no . 1_545
H33A H14B 2.9361 no . 1_455
H33A H17B 2.9838 no . 1_545
H33A H17C 3.0867 no . 1_545
H33A H31A 2.7775 no . 1_455
H33B O1 3.0076 no . .
H33B C14 3.1163 no . 1_455
H33B C22 3.2134 no . 3_665
H33B C23 3.2223 no . 3_665
H33B H14A 2.9910 no . 1_455
H33B H14B 2.4794 no . 1_455
H33B H14C 3.4574 no . 1_455
H33B H22 2.9012 no . 3_665
H33B H23 2.9541 no . 3_665
H33B H30 3.5718 no . 3_665
H34A O2 2.7513 no . 2_645
H34A N1 2.6469 no . 2_645
H34A N5 3.3037 no . 2_655
H34A N6 3.2468 no . 2_655
H34A N7 3.4278 no . 2_655
H34A C1 3.5116 no . 2_645
H34A C17 3.4335 no . 2_645
H34A C18 3.3928 no . 2_655
H34A C19 3.1730 no . 2_655
H34A H17A 3.2657 no . 2_645
H34A H17C 2.9543 no . 2_645
H34B N4 3.0578 no . 2_645
H34B N5 3.2153 no . 2_655
H34B C14 3.1616 no . 1_455
H34B C19 2.9719 no . 2_655
H34B C20 3.0427 no . 2_655
H34B C24 3.2489 no . 2_655
H34B H14B 2.5176 no . 1_455
H34B H14C 2.9658 no . 1_455
H34B H16A 3.0605 no . .
H34C O1 2.9141 no . .
H34C O2 2.9850 no . .
H34C N5 3.2485 no . 2_655
H34C C1 3.2935 no . .
H34C C15 2.7460 no . .
H34C C16 3.4153 no . .
H34C C17 3.3662 no . 2_645
H34C C19 3.5945 no . 2_655
H34C H14B 3.5977 no . 1_455
H34C H16A 2.8833 no . .
H34C H17A 3.0886 no . 2_645
H34C H17C 2.7649 no . 2_645

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

#==============================================================================
# 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_I
_audit_block_doi                 10.5517/ccdc.csd.cc24jttb
_database_code_depnum_ccdc_archive 'CCDC 1982382'
loop_
_audit_author_name
_audit_author_address
'Dr. HAMADA IBRAHIM'
;Fayoum university
Egypt
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Hamada_GH180_18_11_18
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H12 Cl N5'
_chemical_formula_iupac          ?
_chemical_formula_weight         345.79

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9886(8)
_cell_length_b                   12.8468(10)
_cell_length_c                   15.1372(12)
_cell_angle_alpha                71.352(4)
_cell_angle_beta                 80.896(4)
_cell_angle_gamma                86.548(5)
_cell_volume                     1635.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      4.9833
_cell_measurement_theta_max      66.1876
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712

_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              'Incoatec Cu-ImS'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'

_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            22733
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_theta_min         5.48
_diffrn_reflns_theta_max         66.47
_diffrn_reflns_theta_full        66.47
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             5570
_reflns_number_gt                4527
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1438
_refine_ls_goodness_of_fit_ref   1.598
_refine_ls_restrained_S_all      1.598
_refine_ls_number_reflns         5570
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0634P)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          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.386
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.4.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 1.27181(8) 0.00925(6) 0.47060(4) 0.0695(2) Uani d . 1 . .
Cl Cl2 0.12080(9) 0.36915(8) 0.49450(5) 0.0891(3) Uani d . 1 . .
C C8 0.8003(2) -0.01677(15) 0.04806(13) 0.0343(4) Uani d . 1 . .
N N2 0.73766(18) -0.07847(13) 0.00860(11) 0.0378(4) Uani d . 1 . .
C C7 0.6698(2) -0.00194(16) -0.05889(13) 0.0371(4) Uani d . 1 . .
N N1 0.58762(19) -0.03406(14) -0.11369(12) 0.0426(4) Uani d . 1 . .
H H1A 0.5691 -0.1031 -0.0965 0.051 Uiso calc R 1 . .
C C5 0.5462(3) 0.1432(2) -0.23239(18) 0.0661(7) Uani d . 1 . .
H H5 0.599 0.1805 -0.2039 0.079 Uiso calc R 1 . .
N N4 0.68624(19) 0.10264(13) -0.06586(11) 0.0416(4) Uani d . 1 . .
N N3 0.77057(18) 0.09187(13) 0.00421(11) 0.0367(4) Uani d . 1 . .
N N7 0.7948(2) 0.43970(13) -0.05381(12) 0.0419(4) Uani d . 1 . .
N N9 0.9100(2) 0.60450(14) -0.08488(12) 0.0443(4) Uani d . 1 . .
N N8 0.80144(19) 0.58531(13) -0.00691(12) 0.0414(4) Uani d . 1 . .
C C17 1.1767(2) 0.01422(19) 0.37797(15) 0.0468(5) Uani d . 1 . .
C C16 1.0810(3) -0.06903(19) 0.38573(15) 0.0507(6) Uani d . 1 . .
H H16 1.067 -0.1288 0.4406 0.061 Uiso calc R 1 . .
C C15 1.0060(2) -0.06290(17) 0.31129(15) 0.0458(5) Uani d . 1 . .
H H15 0.9415 -0.1191 0.3164 0.055 Uiso calc R 1 . .
C C14 1.0253(2) 0.02599(16) 0.22875(13) 0.0372(4) Uani d . 1 . .
C C11 0.9376(2) 0.04193(15) 0.15018(13) 0.0368(4) Uani d . 1 . .
C C9 0.8894(2) -0.04198(15) 0.12210(13) 0.0354(4) Uani d . 1 . .
C C6 0.5292(2) 0.03094(18) -0.19457(14) 0.0433(5) Uani d . 1 . .
C C1 0.4503(2) -0.0222(2) -0.23895(16) 0.0532(6) Uani d . 1 . .
H H1 0.4376 -0.0979 -0.2146 0.064 Uiso calc R 1 . .
C C2 0.3909(3) 0.0366(3) -0.31892(18) 0.0656(7) Uani d . 1 . .
H H2 0.3388 -0.0001 -0.3483 0.079 Uiso calc R 1 . .
C C3 0.4068(3) 0.1472(3) -0.35580(19) 0.0773(8) Uani d . 1 . .
H H3 0.3652 0.1862 -0.4095 0.093 Uiso calc R 1 . .
C C19 1.1249(2) 0.10775(17) 0.22320(14) 0.0419(5) Uani d . 1 . .
H H19 1.141 0.1673 0.1683 0.05 Uiso calc R 1 . .
C C18 1.2000(2) 0.10231(18) 0.29715(15) 0.0462(5) Uani d . 1 . .
H H18 1.2657 0.1577 0.2924 0.055 Uiso calc R 1 . .
C C4 0.4847(4) 0.2005(2) -0.31286(19) 0.0822(9) Uani d . 1 . .
H H4 0.4966 0.2762 -0.338 0.099 Uiso calc R 1 . .
C C13 0.8177(2) 0.17562(16) 0.02823(14) 0.0409(5) Uani d . 1 . .
H H13 0.7953 0.2481 -0.0041 0.049 Uiso calc R 1 . .
C C12 0.8982(2) 0.15144(16) 0.10036(14) 0.0413(5) Uani d . 1 . .
H H12 0.9292 0.2086 0.1182 0.05 Uiso calc R 1 . .
C C10 0.9296(2) -0.15562(17) 0.16125(14) 0.0420(5) Uani d . 1 . .
N N5 0.9634(3) -0.24641(16) 0.18774(15) 0.0606(5) Uani d . 1 . .
C C36 0.2504(3) 0.4135(2) 0.39227(17) 0.0590(6) Uani d . 1 . .
C C37 0.2472(3) 0.5215(2) 0.33457(19) 0.0640(7) Uani d . 1 . .
H H37 0.1758 0.5707 0.3501 0.077 Uiso calc R 1 . .
C C38 0.3508(3) 0.5553(2) 0.25406(18) 0.0569(6) Uani d . 1 . .
H H38 0.349 0.6279 0.2153 0.068 Uiso calc R 1 . .
C C33 0.4584(2) 0.48291(18) 0.22959(15) 0.0465(5) Uani d . 1 . .
C C30 0.5740(2) 0.51880(17) 0.14485(15) 0.0439(5) Uani d . 1 . .
C C28 0.6163(2) 0.45347(16) 0.08695(14) 0.0409(5) Uani d . 1 . .
C C27 0.7344(2) 0.48596(15) 0.01025(14) 0.0397(5) Uani d . 1 . .
C C26 0.9002(2) 0.51372(16) -0.10892(14) 0.0415(5) Uani d . 1 . .
N N6 0.9892(2) 0.49079(14) -0.18132(12) 0.0489(5) Uani d . 1 . .
H H6 0.9904 0.4231 -0.1793 0.059 Uiso calc R 1 . .
C C25 1.0800(2) 0.56060(18) -0.25928(15) 0.0462(5) Uani d . 1 . .
C C20 1.1662(3) 0.5158(2) -0.32271(17) 0.0598(6) Uani d . 1 . .
H H20 1.1663 0.4402 -0.3112 0.072 Uiso calc R 1 . .
C C21 1.2522(3) 0.5820(2) -0.40325(19) 0.0684(7) Uani d . 1 . .
H H21 1.3102 0.5506 -0.4449 0.082 Uiso calc R 1 . .
C C22 1.2519(3) 0.6936(2) -0.42130(19) 0.0704(8) Uani d . 1 . .
H H22 1.3084 0.7384 -0.4755 0.084 Uiso calc R 1 . .
C C29 0.5376(2) 0.35551(17) 0.09679(14) 0.0440(5) Uani d . 1 . .
N N10 0.4749(2) 0.27896(16) 0.10048(14) 0.0578(5) Uani d . 1 . .
C C32 0.7598(3) 0.65247(17) 0.04559(15) 0.0480(5) Uani d . 1 . .
H H32 0.8064 0.7199 0.0307 0.058 Uiso calc R 1 . .
C C31 0.6484(3) 0.62004(18) 0.12071(16) 0.0496(5) Uani d . 1 . .
H H31 0.6205 0.666 0.1573 0.059 Uiso calc R 1 . .
C C24 1.0809(3) 0.67309(19) -0.27764(17) 0.0595(6) Uani d . 1 . .
H H24 1.024 0.7048 -0.2359 0.071 Uiso calc R 1 . .
C C23 1.1668(3) 0.7385(2) -0.3582(2) 0.0722(8) Uani d . 1 . .
H H23 1.1671 0.8141 -0.37 0.087 Uiso calc R 1 . .
C C34 0.4589(3) 0.3753(2) 0.28949(16) 0.0547(6) Uani d . 1 . .
H H34 0.5309 0.3258 0.2751 0.066 Uiso calc R 1 . .
C C35 0.3544(3) 0.3406(2) 0.37000(17) 0.0611(7) Uani d . 1 . .
H H35 0.355 0.268 0.4088 0.073 Uiso calc R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C17 . 1.737(2) ?
Cl2 C36 . 1.738(3) ?
C8 N2 . 1.328(2) ?
C8 N3 . 1.371(2) ?
C8 C9 . 1.422(3) ?
N2 C7 . 1.365(3) ?
C7 N4 . 1.329(3) ?
C7 N1 . 1.362(2) ?
N1 C6 . 1.403(3) ?
N1 H1A . 0.86 ?
C5 C6 . 1.379(3) ?
C5 C4 . 1.386(4) ?
C5 H5 . 0.93 ?
N4 N3 . 1.366(2) ?
N3 C13 . 1.350(2) ?
N7 C27 . 1.323(3) ?
N7 C26 . 1.360(3) ?
N9 C26 . 1.340(3) ?
N9 N8 . 1.373(2) ?
N8 C32 . 1.350(3) ?
N8 C27 . 1.375(2) ?
C17 C18 . 1.372(3) ?
C17 C16 . 1.377(3) ?
C16 C15 . 1.381(3) ?
C16 H16 . 0.93 ?
C15 C14 . 1.392(3) ?
C15 H15 . 0.93 ?
C14 C19 . 1.394(3) ?
C14 C11 . 1.483(3) ?
C11 C9 . 1.392(3) ?
C11 C12 . 1.421(3) ?
C9 C10 . 1.437(3) ?
C6 C1 . 1.386(3) ?
C1 C2 . 1.376(3) ?
C1 H1 . 0.93 ?
C2 C3 . 1.357(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.367(4) ?
C3 H3 . 0.93 ?
C19 C18 . 1.377(3) ?
C19 H19 . 0.93 ?
C18 H18 . 0.93 ?
C4 H4 . 0.93 ?
C13 C12 . 1.349(3) ?
C13 H13 . 0.93 ?
C12 H12 . 0.93 ?
C10 N5 . 1.145(3) ?
C36 C35 . 1.364(4) ?
C36 C37 . 1.384(4) ?
C37 C38 . 1.376(3) ?
C37 H37 . 0.93 ?
C38 C33 . 1.391(3) ?
C38 H38 . 0.93 ?
C33 C34 . 1.390(3) ?
C33 C30 . 1.482(3) ?
C30 C28 . 1.394(3) ?
C30 C31 . 1.413(3) ?
C28 C27 . 1.416(3) ?
C28 C29 . 1.435(3) ?
C26 N6 . 1.352(3) ?
N6 C25 . 1.403(3) ?
N6 H6 . 0.86 ?
C25 C24 . 1.382(3) ?
C25 C20 . 1.385(3) ?
C20 C21 . 1.388(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.371(4) ?
C21 H21 . 0.93 ?
C22 C23 . 1.378(4) ?
C22 H22 . 0.93 ?
C29 N10 . 1.144(3) ?
C32 C31 . 1.362(3) ?
C32 H32 . 0.93 ?
C31 H31 . 0.93 ?
C24 C23 . 1.384(3) ?
C24 H24 . 0.93 ?
C23 H23 . 0.93 ?
C34 C35 . 1.381(3) ?
C34 H34 . 0.93 ?
C35 H35 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C8 N3 . . 109.51(16) ?
N2 C8 C9 . . 132.99(17) ?
N3 C8 C9 . . 117.49(15) ?
C8 N2 C7 . . 102.40(15) ?
N4 C7 N1 . . 123.12(18) ?
N4 C7 N2 . . 116.60(16) ?
N1 C7 N2 . . 120.27(18) ?
C7 N1 C6 . . 128.42(18) ?
C7 N1 H1A . . 115.8 ?
C6 N1 H1A . . 115.8 ?
C6 C5 C4 . . 120.0(2) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C7 N4 N3 . . 101.00(15) ?
C13 N3 N4 . . 125.34(16) ?
C13 N3 C8 . . 124.17(16) ?
N4 N3 C8 . . 110.49(14) ?
C27 N7 C26 . . 102.90(16) ?
C26 N9 N8 . . 101.23(16) ?
C32 N8 C27 . . 123.19(19) ?
C32 N8 N9 . . 127.03(17) ?
C27 N8 N9 . . 109.76(16) ?
C18 C17 C16 . . 121.06(19) ?
C18 C17 Cl1 . . 118.52(16) ?
C16 C17 Cl1 . . 120.42(17) ?
C17 C16 C15 . . 119.3(2) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C15 C14 . . 121.16(19) ?
C16 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
C15 C14 C19 . . 117.72(18) ?
C15 C14 C11 . . 123.44(17) ?
C19 C14 C11 . . 118.68(17) ?
C9 C11 C12 . . 117.46(17) ?
C9 C11 C14 . . 125.16(17) ?
C12 C11 C14 . . 117.37(16) ?
C11 C9 C8 . . 120.03(17) ?
C11 C9 C10 . . 123.66(17) ?
C8 C9 C10 . . 116.26(16) ?
C5 C6 C1 . . 118.5(2) ?
C5 C6 N1 . . 124.18(19) ?
C1 C6 N1 . . 117.3(2) ?
C2 C1 C6 . . 120.2(2) ?
C2 C1 H1 . . 119.9 ?
C6 C1 H1 . . 119.9 ?
C3 C2 C1 . . 121.2(2) ?
C3 C2 H2 . . 119.4 ?
C1 C2 H2 . . 119.4 ?
C2 C3 C4 . . 119.1(3) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C18 C19 C14 . . 121.47(19) ?
C18 C19 H19 . . 119.3 ?
C14 C19 H19 . . 119.3 ?
C17 C18 C19 . . 119.25(19) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C3 C4 C5 . . 120.9(3) ?
C3 C4 H4 . . 119.6 ?
C5 C4 H4 . . 119.6 ?
N3 C13 C12 . . 118.29(18) ?
N3 C13 H13 . . 120.9 ?
C12 C13 H13 . . 120.9 ?
C13 C12 C11 . . 122.51(18) ?
C13 C12 H12 . . 118.7 ?
C11 C12 H12 . . 118.7 ?
N5 C10 C9 . . 176.4(2) ?
C35 C36 C37 . . 120.8(2) ?
C35 C36 Cl2 . . 119.1(2) ?
C37 C36 Cl2 . . 120.1(2) ?
C36 C37 C38 . . 119.3(3) ?
C36 C37 H37 . . 120.3 ?
C38 C37 H37 . . 120.3 ?
C37 C38 C33 . . 121.2(2) ?
C37 C38 H38 . . 119.4 ?
C33 C38 H38 . . 119.4 ?
C34 C33 C38 . . 117.9(2) ?
C34 C33 C30 . . 120.1(2) ?
C38 C33 C30 . . 121.9(2) ?
C28 C30 C31 . . 117.3(2) ?
C28 C30 C33 . . 121.63(18) ?
C31 C30 C33 . . 121.07(19) ?
C30 C28 C27 . . 120.57(18) ?
C30 C28 C29 . . 122.8(2) ?
C27 C28 C29 . . 116.47(18) ?
N7 C27 N8 . . 109.96(18) ?
N7 C27 C28 . . 132.20(17) ?
N8 C27 C28 . . 117.81(19) ?
N9 C26 N6 . . 124.64(19) ?
N9 C26 N7 . . 116.16(19) ?
N6 C26 N7 . . 119.19(17) ?
C26 N6 C25 . . 129.87(18) ?
C26 N6 H6 . . 115.1 ?
C25 N6 H6 . . 115.1 ?
C24 C25 C20 . . 118.7(2) ?
C24 C25 N6 . . 122.4(2) ?
C20 C25 N6 . . 118.8(2) ?
C21 C20 C25 . . 121.0(2) ?
C21 C20 H20 . . 119.5 ?
C25 C20 H20 . . 119.5 ?
C22 C21 C20 . . 120.0(3) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C23 C22 C21 . . 119.3(3) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
N10 C29 C28 . . 177.0(2) ?
N8 C32 C31 . . 118.98(19) ?
N8 C32 H32 . . 120.5 ?
C31 C32 H32 . . 120.5 ?
C32 C31 C30 . . 122.1(2) ?
C32 C31 H31 . . 119.0 ?
C30 C31 H31 . . 119.0 ?
C23 C24 C25 . . 119.9(2) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C22 C23 C24 . . 121.1(3) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C35 C34 C33 . . 121.2(2) ?
C35 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
C36 C35 C34 . . 119.6(2) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 C8 N2 C7 . . . . -0.5(2) ?
C9 C8 N2 C7 . . . . -179.3(2) ?
C8 N2 C7 N4 . . . . 0.8(2) ?
C8 N2 C7 N1 . . . . -177.80(17) ?
N4 C7 N1 C6 . . . . 11.8(3) ?
N2 C7 N1 C6 . . . . -169.64(19) ?
N1 C7 N4 N3 . . . . 177.81(18) ?
N2 C7 N4 N3 . . . . -0.8(2) ?
C7 N4 N3 C13 . . . . -179.07(19) ?
C7 N4 N3 C8 . . . . 0.4(2) ?
N2 C8 N3 C13 . . . . 179.54(18) ?
C9 C8 N3 C13 . . . . -1.5(3) ?
N2 C8 N3 N4 . . . . 0.1(2) ?
C9 C8 N3 N4 . . . . 179.07(16) ?
C26 N9 N8 C32 . . . . -178.4(2) ?
C26 N9 N8 C27 . . . . -0.2(2) ?
C18 C17 C16 C15 . . . . -0.8(3) ?
Cl1 C17 C16 C15 . . . . 179.66(18) ?
C17 C16 C15 C14 . . . . -0.1(3) ?
C16 C15 C14 C19 . . . . 1.0(3) ?
C16 C15 C14 C11 . . . . -174.2(2) ?
C15 C14 C11 C9 . . . . -35.1(3) ?
C19 C14 C11 C9 . . . . 149.7(2) ?
C15 C14 C11 C12 . . . . 144.2(2) ?
C19 C14 C11 C12 . . . . -31.1(3) ?
C12 C11 C9 C8 . . . . -1.9(3) ?
C14 C11 C9 C8 . . . . 177.37(18) ?
C12 C11 C9 C10 . . . . 175.36(19) ?
C14 C11 C9 C10 . . . . -5.4(3) ?
N2 C8 C9 C11 . . . . -178.6(2) ?
N3 C8 C9 C11 . . . . 2.7(3) ?
N2 C8 C9 C10 . . . . 3.9(3) ?
N3 C8 C9 C10 . . . . -174.78(17) ?
C4 C5 C6 C1 . . . . 0.2(4) ?
C4 C5 C6 N1 . . . . 179.8(3) ?
C7 N1 C6 C5 . . . . -0.5(4) ?
C7 N1 C6 C1 . . . . 179.1(2) ?
C5 C6 C1 C2 . . . . 0.0(3) ?
N1 C6 C1 C2 . . . . -179.6(2) ?
C6 C1 C2 C3 . . . . -0.4(4) ?
C1 C2 C3 C4 . . . . 0.6(5) ?
C15 C14 C19 C18 . . . . -1.1(3) ?
C11 C14 C19 C18 . . . . 174.4(2) ?
C16 C17 C18 C19 . . . . 0.7(3) ?
Cl1 C17 C18 C19 . . . . -179.71(17) ?
C14 C19 C18 C17 . . . . 0.3(3) ?
C2 C3 C4 C5 . . . . -0.4(5) ?
C6 C5 C4 C3 . . . . 0.0(5) ?
N4 N3 C13 C12 . . . . 178.85(18) ?
C8 N3 C13 C12 . . . . -0.5(3) ?
N3 C13 C12 C11 . . . . 1.4(3) ?
C9 C11 C12 C13 . . . . -0.2(3) ?
C14 C11 C12 C13 . . . . -179.48(19) ?
C11 C9 C10 N5 . . . . -133.(4) ?
C8 C9 C10 N5 . . . . 44.(4) ?
C35 C36 C37 C38 . . . . -0.2(4) ?
Cl2 C36 C37 C38 . . . . 179.83(18) ?
C36 C37 C38 C33 . . . . 0.1(3) ?
C37 C38 C33 C34 . . . . -0.5(3) ?
C37 C38 C33 C30 . . . . -177.9(2) ?
C34 C33 C30 C28 . . . . 43.1(3) ?
C38 C33 C30 C28 . . . . -139.6(2) ?
C34 C33 C30 C31 . . . . -135.6(2) ?
C38 C33 C30 C31 . . . . 41.7(3) ?
C31 C30 C28 C27 . . . . 3.1(3) ?
C33 C30 C28 C27 . . . . -175.52(18) ?
C31 C30 C28 C29 . . . . -172.29(19) ?
C33 C30 C28 C29 . . . . 9.0(3) ?
C26 N7 C27 N8 . . . . 0.5(2) ?
C26 N7 C27 C28 . . . . 178.3(2) ?
C32 N8 C27 N7 . . . . 178.10(18) ?
N9 N8 C27 N7 . . . . -0.2(2) ?
C32 N8 C27 C28 . . . . -0.1(3) ?
N9 N8 C27 C28 . . . . -178.38(16) ?
C30 C28 C27 N7 . . . . 180.0(2) ?
C29 C28 C27 N7 . . . . -4.3(3) ?
C30 C28 C27 N8 . . . . -2.4(3) ?
C29 C28 C27 N8 . . . . 173.34(17) ?
N8 N9 C26 N6 . . . . -177.73(18) ?
N8 N9 C26 N7 . . . . 0.5(2) ?
C27 N7 C26 N9 . . . . -0.7(2) ?
C27 N7 C26 N6 . . . . 177.69(18) ?
N9 C26 N6 C25 . . . . -17.8(3) ?
N7 C26 N6 C25 . . . . 164.00(19) ?
C26 N6 C25 C24 . . . . -5.8(3) ?
C26 N6 C25 C20 . . . . 177.5(2) ?
C24 C25 C20 C21 . . . . 0.1(4) ?
N6 C25 C20 C21 . . . . 176.9(2) ?
C25 C20 C21 C22 . . . . -0.5(4) ?
C20 C21 C22 C23 . . . . 0.7(4) ?
C30 C28 C29 N10 . . . . 133.(5) ?
C27 C28 C29 N10 . . . . -43.(5) ?
C27 N8 C32 C31 . . . . 1.6(3) ?
N9 N8 C32 C31 . . . . 179.58(18) ?
N8 C32 C31 C30 . . . . -0.7(3) ?
C28 C30 C31 C32 . . . . -1.6(3) ?
C33 C30 C31 C32 . . . . 177.0(2) ?
C20 C25 C24 C23 . . . . 0.1(4) ?
N6 C25 C24 C23 . . . . -176.6(2) ?
C21 C22 C23 C24 . . . . -0.6(4) ?
C25 C24 C23 C22 . . . . 0.2(4) ?
C38 C33 C34 C35 . . . . 1.1(3) ?
C30 C33 C34 C35 . . . . 178.51(19) ?
C37 C36 C35 C34 . . . . 0.8(4) ?
Cl2 C36 C35 C34 . . . . -179.30(17) ?
C33 C34 C35 C36 . . . . -1.2(3) ?

####################################################################### 
# 
# 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_User-defined_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc24jts9
_database_code_depnum_ccdc_archive 'CCDC 1982381'
loop_
_audit_author_name
_audit_author_address
'Dr. HAMADA IBRAHIM'
;Fayoum university
Egypt
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C21 H13 Cl N4'
_chemical_formula_moiety         'C21 H13 Cl N4'
_chemical_formula_weight         356.81
_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                   7.653(11)
_cell_length_b                   6.928(9)
_cell_length_c                   32.82(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.79(3)
_cell_angle_gamma                90.0000
_cell_volume                     1734(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    284
_cell_measurement_theta_min      5.33
_cell_measurement_theta_max      24.88
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736.00
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_T_max  0.986

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

_diffrn_ambient_temperature      150
_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            9285
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_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             3041
_reflns_number_gt                1467
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2474
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3041
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1174P)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          0.000
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.290
_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
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
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
Cl1 Cl -0.1489(2) 0.1095(2) 0.17579(4) 0.0904(6) Uani 1.0 4 d . . .
N1 N 0.0795(5) 0.1971(6) 0.44138(11) 0.0652(11) Uani 1.0 4 d . . .
N2 N 0.1329(6) 0.2275(6) 0.48194(11) 0.0729(12) Uani 1.0 4 d . . .
N3 N 0.1790(5) 0.4963(6) 0.44336(11) 0.0703(12) Uani 1.0 4 d . . .
N4 N 0.1421(7) 0.6494(7) 0.33347(13) 0.0863(15) Uani 1.0 4 d . . .
C1 C 0.1084(6) 0.3575(7) 0.41870(14) 0.0607(13) Uani 1.0 4 d . . .
C2 C 0.0690(7) 0.3481(7) 0.37583(13) 0.0601(13) Uani 1.0 4 d . . .
C3 C -0.0009(6) 0.1810(7) 0.35816(13) 0.0595(12) Uani 1.0 4 d . . .
C4 C -0.0343(6) 0.0232(7) 0.38392(14) 0.0658(14) Uani 1.0 4 d . . .
C5 C 0.0072(7) 0.0299(8) 0.42534(15) 0.0698(14) Uani 1.0 4 d . . .
C6 C 0.1907(7) 0.4107(8) 0.48063(15) 0.0735(15) Uani 1.0 4 d . . .
C7 C 0.1072(7) 0.5146(8) 0.35213(15) 0.0690(14) Uani 1.0 4 d . . .
C8 C -0.0354(7) 0.1611(7) 0.31299(14) 0.0620(13) Uani 1.0 4 d . . .
C9 C 0.0933(7) 0.2004(8) 0.28660(14) 0.0745(15) Uani 1.0 4 d . . .
C10 C 0.0598(8) 0.1827(8) 0.24431(15) 0.0797(16) Uani 1.0 4 d . . .
C11 C -0.1053(8) 0.1241(7) 0.22868(14) 0.0649(14) Uani 1.0 4 d . . .
C12 C -0.2354(8) 0.0853(7) 0.25389(14) 0.0721(15) Uani 1.0 4 d . . .
C13 C -0.2000(7) 0.0993(7) 0.29587(14) 0.0678(14) Uani 1.0 4 d . . .
C14 C 0.2621(7) 0.5057(9) 0.51879(15) 0.0832(17) Uani 1.0 4 d . . .
C15 C 0.3130(8) 0.6897(8) 0.52017(15) 0.0839(16) Uani 1.0 4 d . . .
C16 C 0.3964(7) 0.7886(8) 0.55561(14) 0.0700(14) Uani 1.0 4 d . . .
C17 C 0.4353(7) 0.7023(8) 0.59339(14) 0.0737(14) Uani 1.0 4 d . . .
C18 C 0.5136(7) 0.8016(8) 0.62632(14) 0.0786(16) Uani 1.0 4 d . . .
C19 C 0.5573(7) 0.9947(9) 0.62213(16) 0.0798(16) Uani 1.0 4 d . . .
C20 C 0.5208(8) 1.0839(8) 0.58532(17) 0.0842(17) Uani 1.0 4 d . . .
C21 C 0.4401(8) 0.9858(9) 0.55271(16) 0.0831(16) Uani 1.0 4 d . . .
H4 H -0.0870 -0.0902 0.3722 0.0790 Uiso 1.0 4 calc R . .
H5 H -0.0133 -0.0775 0.4423 0.0837 Uiso 1.0 4 calc R . .
H9 H 0.2063 0.2403 0.2976 0.0895 Uiso 1.0 4 calc R . .
H10 H 0.1486 0.2102 0.2266 0.0956 Uiso 1.0 4 calc R . .
H12 H -0.3491 0.0491 0.2426 0.0865 Uiso 1.0 4 calc R . .
H13 H -0.2885 0.0666 0.3133 0.0813 Uiso 1.0 4 calc R . .
H14 H 0.2721 0.4325 0.5434 0.0998 Uiso 1.0 4 calc R . .
H15 H 0.2929 0.7628 0.4957 0.1007 Uiso 1.0 4 calc R . .
H17 H 0.4070 0.5700 0.5967 0.0884 Uiso 1.0 4 calc R . .
H18 H 0.5376 0.7383 0.6518 0.0943 Uiso 1.0 4 calc R . .
H19 H 0.6120 1.0641 0.6447 0.0957 Uiso 1.0 4 calc R . .
H20 H 0.5518 1.2156 0.5823 0.1010 Uiso 1.0 4 calc R . .
H21 H 0.4130 1.0519 0.5276 0.0997 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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
Cl1 C11 1.743(6) yes . .
N1 N2 1.376(6) yes . .
N1 C1 1.366(7) yes . .
N1 C5 1.369(7) yes . .
N2 C6 1.346(7) yes . .
N3 C1 1.341(6) yes . .
N3 C6 1.356(7) yes . .
N4 C7 1.160(7) yes . .
C1 C2 1.416(7) yes . .
C2 C3 1.382(7) yes . .
C2 C7 1.434(7) yes . .
C3 C4 1.419(7) yes . .
C3 C8 1.491(7) yes . .
C4 C5 1.371(7) yes . .
C6 C14 1.479(8) yes . .
C8 C9 1.392(8) yes . .
C8 C13 1.403(7) yes . .
C9 C10 1.396(7) yes . .
C10 C11 1.384(8) yes . .
C11 C12 1.373(8) yes . .
C12 C13 1.385(7) yes . .
C14 C15 1.333(9) yes . .
C15 C16 1.451(7) yes . .
C16 C17 1.386(7) yes . .
C16 C21 1.411(8) yes . .
C17 C18 1.376(7) yes . .
C18 C19 1.388(9) yes . .
C19 C20 1.365(8) yes . .
C20 C21 1.371(8) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 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
N2 N1 C1 110.7(4) yes . . .
N2 N1 C5 125.4(4) yes . . .
C1 N1 C5 123.9(4) yes . . .
N1 N2 C6 100.7(4) yes . . .
C1 N3 C6 103.0(5) yes . . .
N1 C1 N3 109.2(4) yes . . .
N1 C1 C2 118.3(4) yes . . .
N3 C1 C2 132.4(5) yes . . .
C1 C2 C3 119.9(5) yes . . .
C1 C2 C7 117.8(5) yes . . .
C3 C2 C7 122.3(4) yes . . .
C2 C3 C4 118.6(4) yes . . .
C2 C3 C8 121.7(4) yes . . .
C4 C3 C8 119.7(4) yes . . .
C3 C4 C5 121.8(5) yes . . .
N1 C5 C4 117.6(5) yes . . .
N2 C6 N3 116.4(5) yes . . .
N2 C6 C14 119.5(5) yes . . .
N3 C6 C14 124.2(5) yes . . .
N4 C7 C2 178.3(6) yes . . .
C3 C8 C9 121.7(5) yes . . .
C3 C8 C13 120.4(5) yes . . .
C9 C8 C13 118.0(5) yes . . .
C8 C9 C10 121.4(5) yes . . .
C9 C10 C11 118.7(5) yes . . .
Cl1 C11 C10 118.6(4) yes . . .
Cl1 C11 C12 120.0(4) yes . . .
C10 C11 C12 121.3(5) yes . . .
C11 C12 C13 119.6(5) yes . . .
C8 C13 C12 121.0(5) yes . . .
C6 C14 C15 122.7(5) yes . . .
C14 C15 C16 125.9(5) yes . . .
C15 C16 C17 124.1(5) yes . . .
C15 C16 C21 119.6(5) yes . . .
C17 C16 C21 116.3(5) yes . . .
C16 C17 C18 122.3(5) yes . . .
C17 C18 C19 119.8(5) yes . . .
C18 C19 C20 119.4(5) yes . . .
C19 C20 C21 120.8(6) yes . . .
C16 C21 C20 121.4(5) yes . . .
C3 C4 H4 119.129 no . . .
C5 C4 H4 119.109 no . . .
N1 C5 H5 121.207 no . . .
C4 C5 H5 121.226 no . . .
C8 C9 H9 119.290 no . . .
C10 C9 H9 119.318 no . . .
C9 C10 H10 120.627 no . . .
C11 C10 H10 120.650 no . . .
C11 C12 H12 120.202 no . . .
C13 C12 H12 120.192 no . . .
C8 C13 H13 119.513 no . . .
C12 C13 H13 119.526 no . . .
C6 C14 H14 118.631 no . . .
C15 C14 H14 118.627 no . . .
C14 C15 H15 117.046 no . . .
C16 C15 H15 117.036 no . . .
C16 C17 H17 118.858 no . . .
C18 C17 H17 118.855 no . . .
C17 C18 H18 120.104 no . . .
C19 C18 H18 120.115 no . . .
C18 C19 H19 120.300 no . . .
C20 C19 H19 120.326 no . . .
C19 C20 H20 119.570 no . . .
C21 C20 H20 119.606 no . . .
C16 C21 H21 119.296 no . . .
C20 C21 H21 119.297 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 C1 N3 -0.6(5) no . . . .
N2 N1 C1 C2 176.8(4) no . . . .
C1 N1 N2 C6 0.5(5) no . . . .
N2 N1 C5 C4 -178.3(4) no . . . .
C5 N1 N2 C6 -179.6(4) no . . . .
C1 N1 C5 C4 1.5(7) no . . . .
C5 N1 C1 N3 179.6(4) no . . . .
C5 N1 C1 C2 -3.0(7) no . . . .
N1 N2 C6 N3 -0.3(6) no . . . .
N1 N2 C6 C14 179.9(4) no . . . .
C1 N3 C6 N2 -0.1(6) no . . . .
C1 N3 C6 C14 179.8(5) no . . . .
C6 N3 C1 N1 0.4(5) no . . . .
C6 N3 C1 C2 -176.5(5) no . . . .
N1 C1 C2 C3 1.6(7) no . . . .
N1 C1 C2 C7 -177.3(4) no . . . .
N3 C1 C2 C3 178.3(5) no . . . .
N3 C1 C2 C7 -0.6(8) no . . . .
C1 C2 C3 C4 1.1(7) no . . . .
C1 C2 C3 C8 -176.7(4) no . . . .
C7 C2 C3 C4 179.9(4) no . . . .
C7 C2 C3 C8 2.2(7) no . . . .
C2 C3 C4 C5 -2.6(7) no . . . .
C2 C3 C8 C9 51.8(7) no . . . .
C2 C3 C8 C13 -128.9(5) no . . . .
C4 C3 C8 C9 -126.0(5) no . . . .
C4 C3 C8 C13 53.4(6) no . . . .
C8 C3 C4 C5 175.2(4) no . . . .
C3 C4 C5 N1 1.4(7) no . . . .
N2 C6 C14 C15 -176.4(5) no . . . .
N3 C6 C14 C15 3.8(9) no . . . .
C3 C8 C9 C10 -179.6(4) no . . . .
C3 C8 C13 C12 178.2(4) no . . . .
C9 C8 C13 C12 -2.5(7) no . . . .
C13 C8 C9 C10 1.1(7) no . . . .
C8 C9 C10 C11 -0.1(8) no . . . .
C9 C10 C11 Cl1 178.0(4) no . . . .
C9 C10 C11 C12 0.5(7) no . . . .
Cl1 C11 C12 C13 -179.3(3) no . . . .
C10 C11 C12 C13 -1.9(7) no . . . .
C11 C12 C13 C8 2.9(7) no . . . .
C6 C14 C15 C16 -175.0(5) no . . . .
C14 C15 C16 C17 0.3(9) no . . . .
C14 C15 C16 C21 -178.8(5) no . . . .
C15 C16 C17 C18 -179.6(5) no . . . .
C15 C16 C21 C20 -179.2(5) no . . . .
C17 C16 C21 C20 1.7(8) no . . . .
C21 C16 C17 C18 -0.5(8) no . . . .
C16 C17 C18 C19 -0.5(8) no . . . .
C17 C18 C19 C20 0.4(8) no . . . .
C18 C19 C20 C21 0.7(8) no . . . .
C19 C20 C21 C16 -1.8(9) 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
N1 C3 2.752(7) no . .
N1 C14 3.519(7) no . .
N2 C2 3.575(7) no . .
N3 C5 3.519(8) no . .
N3 C7 3.002(7) no . .
N3 C15 2.962(7) no . .
N4 C1 3.478(8) no . .
N4 C3 3.539(8) no . .
N4 C9 3.476(8) no . .
C1 C4 2.766(7) no . .
C1 C14 3.547(8) no . .
C2 C5 2.802(8) no . .
C2 C6 3.515(8) no . .
C2 C9 3.122(8) no . .
C4 C13 3.103(8) no . .
C5 C6 3.435(8) no . .
C7 C8 2.933(8) no . .
C7 C9 3.055(8) no . .
C8 C11 2.786(8) no . .
C9 C12 2.769(8) no . .
C10 C13 2.777(8) no . .
C14 C17 3.011(8) no . .
C16 C19 2.806(8) no . .
C17 C20 2.741(9) no . .
C18 C21 2.748(8) no . .
Cl1 C17 3.562(6) no . 4_454
Cl1 C18 3.554(7) no . 4_454
N1 C15 3.444(8) no . 3_566
N2 C14 3.542(8) no . 3_566
N2 C15 3.456(9) no . 3_566
N2 C21 3.580(7) no . 1_545
N3 C17 3.558(8) no . 3_666
N4 C4 3.412(8) no . 1_565
N4 C10 3.571(8) no . 2_555
N4 C19 3.597(8) no . 3_676
C1 C17 3.571(9) no . 3_666
C1 C18 3.533(8) no . 3_666
C2 C18 3.365(9) no . 3_666
C4 N4 3.412(8) no . 1_545
C5 C16 3.440(9) no . 3_566
C5 C21 3.559(9) no . 3_566
C6 C6 3.505(9) no . 3_566
C6 C14 3.515(9) no . 3_566
C10 N4 3.571(8) no . 2_545
C11 C12 3.484(8) no . 2_455
C12 C11 3.484(8) no . 2_445
C12 C12 3.479(8) no . 2_445
C12 C12 3.479(8) no . 2_455
C14 N2 3.542(8) no . 3_566
C14 C6 3.515(9) no . 3_566
C15 N1 3.444(8) no . 3_566
C15 N2 3.456(9) no . 3_566
C16 C5 3.440(9) no . 3_566
C17 Cl1 3.562(6) no . 4_555
C17 N3 3.558(8) no . 3_666
C17 C1 3.571(9) no . 3_666
C18 Cl1 3.554(7) no . 4_555
C18 C1 3.533(8) no . 3_666
C18 C2 3.365(9) no . 3_666
C19 N4 3.597(8) no . 3_676
C21 N2 3.580(7) no . 1_565
C21 C5 3.559(9) no . 3_566
Cl1 H10 2.7960 no . .
Cl1 H12 2.8096 no . .
N1 H4 3.2034 no . .
N2 H5 2.6767 no . .
N2 H14 2.6183 no . .
N3 H14 3.3293 no . .
N3 H15 2.6220 no . .
N4 H9 3.1232 no . .
C1 H5 3.2664 no . .
C2 H4 3.2613 no . .
C2 H9 2.9501 no . .
C3 H5 3.2996 no . .
C3 H9 2.6756 no . .
C3 H13 2.6642 no . .
C4 H13 2.9138 no . .
C6 H15 2.5968 no . .
C7 H9 2.7595 no . .
C8 H4 2.6618 no . .
C8 H10 3.2873 no . .
C8 H12 3.2825 no . .
C9 H13 3.2546 no . .
C10 H12 3.2590 no . .
C11 H9 3.2486 no . .
C11 H13 3.2391 no . .
C12 H10 3.2603 no . .
C13 H4 2.8949 no . .
C13 H9 3.2553 no . .
C14 H17 2.7360 no . .
C15 H17 2.6841 no . .
C15 H21 2.6286 no . .
C16 H14 2.6627 no . .
C16 H18 3.2705 no . .
C16 H20 3.2794 no . .
C17 H14 2.7222 no . .
C17 H15 3.3246 no . .
C17 H19 3.2503 no . .
C17 H21 3.2390 no . .
C18 H20 3.2356 no . .
C19 H17 3.2432 no . .
C19 H21 3.2290 no . .
C20 H18 3.2353 no . .
C21 H15 2.6078 no . .
C21 H17 3.2403 no . .
C21 H19 3.2365 no . .
H4 H5 2.3257 no . .
H4 H13 2.6060 no . .
H9 H10 2.3450 no . .
H12 H13 2.3317 no . .
H14 H15 2.7830 no . .
H14 H17 2.1754 no . .
H15 H21 2.4064 no . .
H17 H18 2.3104 no . .
H18 H19 2.3444 no . .
H19 H20 2.3133 no . .
H20 H21 2.3050 no . .
Cl1 H4 3.2185 no . 2_455
Cl1 H13 3.2269 no . 2_455
Cl1 H17 2.9433 no . 4_454
Cl1 H18 2.9410 no . 4_454
Cl1 H19 3.2373 no . 4_464
N2 H5 2.9124 no . 3_556
N2 H15 3.4604 no . 1_545
N2 H15 3.4000 no . 3_566
N2 H21 2.7903 no . 1_545
N3 H5 3.2982 no . 1_565
N3 H14 3.5500 no . 3_566
N3 H17 3.5598 no . 3_666
N3 H20 3.0378 no . 3_676
N4 H4 2.8830 no . 1_565
N4 H10 2.6755 no . 2_555
N4 H12 3.2880 no . 2_455
N4 H19 2.7877 no . 3_676
N4 H20 3.5960 no . 3_676
C1 H14 3.5711 no . 3_566
C2 H18 3.2712 no . 3_666
C3 H19 3.4349 no . 3_666
C4 H19 3.4931 no . 3_666
C5 H15 3.5637 no . 1_545
C6 H21 3.3188 no . 1_545
C7 H4 3.2092 no . 1_565
C7 H10 3.5796 no . 2_555
C7 H12 3.5500 no . 2_455
C7 H18 3.2458 no . 3_666
C8 H12 3.3268 no . 2_455
C9 H12 3.1536 no . 2_455
C9 H18 3.3598 no . 3_666
C9 H19 3.5617 no . 3_666
C10 H12 3.0567 no . 2_455
C11 H12 3.1193 no . 2_455
C11 H13 3.4307 no . 2_455
C12 H12 3.2773 no . 2_455
C13 H12 3.3946 no . 2_455
C13 H18 3.4098 no . 3_566
C14 H20 3.5390 no . 1_545
C14 H21 3.3533 no . 1_545
C15 H21 3.2572 no . 3_676
C16 H5 3.5551 no . 3_566
C16 H21 3.3876 no . 3_676
C17 H20 3.5148 no . 1_545
C18 H9 3.1656 no . 3_666
C18 H13 2.8800 no . 3_566
C19 H9 3.4741 no . 3_666
C19 H13 3.1029 no . 3_566
C20 H14 3.3037 no . 1_565
C20 H15 3.2974 no . 3_676
C20 H17 3.5065 no . 1_565
C21 H5 3.3450 no . 3_566
C21 H14 3.3553 no . 1_565
C21 H15 3.2064 no . 3_676
C21 H21 2.9627 no . 3_676
H4 Cl1 3.2185 no . 2_445
H4 N4 2.8830 no . 1_545
H4 C7 3.2092 no . 1_545
H5 N2 2.9124 no . 3_556
H5 N3 3.2982 no . 1_545
H5 C16 3.5551 no . 3_566
H5 C21 3.3450 no . 3_566
H5 H14 3.2169 no . 3_556
H5 H15 3.0176 no . 1_545
H5 H21 3.2968 no . 3_566
H9 C18 3.1656 no . 3_666
H9 C19 3.4741 no . 3_666
H9 H10 3.5506 no . 2_555
H9 H18 2.4642 no . 3_666
H9 H19 3.0871 no . 3_666
H10 N4 2.6755 no . 2_545
H10 C7 3.5796 no . 2_545
H10 H9 3.5506 no . 2_545
H10 H12 3.4892 no . 2_455
H10 H19 3.1028 no . 4_464
H12 N4 3.2880 no . 2_445
H12 C7 3.5500 no . 2_445
H12 C8 3.3268 no . 2_445
H12 C9 3.1536 no . 2_445
H12 C10 3.0567 no . 2_445
H12 C11 3.1193 no . 2_445
H12 C12 3.2773 no . 2_445
H12 C13 3.3946 no . 2_445
H12 H10 3.4892 no . 2_445
H13 Cl1 3.2269 no . 2_445
H13 C11 3.4307 no . 2_445
H13 C18 2.8800 no . 3_566
H13 C19 3.1029 no . 3_566
H13 H18 2.6708 no . 3_566
H13 H19 3.0692 no . 3_566
H14 N3 3.5500 no . 3_566
H14 C1 3.5711 no . 3_566
H14 C20 3.3037 no . 1_545
H14 C21 3.3553 no . 1_545
H14 H5 3.2169 no . 3_556
H14 H20 2.8310 no . 1_545
H14 H21 2.9110 no . 1_545
H15 N2 3.4604 no . 1_565
H15 N2 3.4000 no . 3_566
H15 C5 3.5637 no . 1_565
H15 C20 3.2974 no . 3_676
H15 C21 3.2064 no . 3_676
H15 H5 3.0176 no . 1_565
H15 H20 2.9154 no . 3_676
H15 H21 2.7549 no . 3_676
H17 Cl1 2.9433 no . 4_555
H17 N3 3.5598 no . 3_666
H17 C20 3.5065 no . 1_545
H17 H20 2.7513 no . 1_545
H18 Cl1 2.9410 no . 4_555
H18 C2 3.2712 no . 3_666
H18 C7 3.2458 no . 3_666
H18 C9 3.3598 no . 3_666
H18 C13 3.4098 no . 3_566
H18 H9 2.4642 no . 3_666
H18 H13 2.6708 no . 3_566
H19 Cl1 3.2373 no . 4_565
H19 N4 2.7877 no . 3_676
H19 C3 3.4349 no . 3_666
H19 C4 3.4931 no . 3_666
H19 C9 3.5617 no . 3_666
H19 H9 3.0871 no . 3_666
H19 H10 3.1028 no . 4_565
H19 H13 3.0692 no . 3_566
H20 N3 3.0378 no . 3_676
H20 N4 3.5960 no . 3_676
H20 C14 3.5390 no . 1_565
H20 C17 3.5148 no . 1_565
H20 H14 2.8310 no . 1_565
H20 H15 2.9154 no . 3_676
H20 H17 2.7513 no . 1_565
H21 N2 2.7903 no . 1_565
H21 C6 3.3188 no . 1_565
H21 C14 3.3533 no . 1_565
H21 C15 3.2572 no . 3_676
H21 C16 3.3876 no . 3_676
H21 C21 2.9627 no . 3_676
H21 H5 3.2968 no . 3_566
H21 H14 2.9110 no . 1_565
H21 H15 2.7549 no . 3_676
H21 H21 2.4451 no . 3_676

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

#==============================================================================
# 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_User-defined_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc24jtq7
_database_code_depnum_ccdc_archive 'CCDC 1982379'
loop_
_audit_author_name
_audit_author_address
'Dr. HAMADA IBRAHIM'
;Fayoum university
Egypt
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C16 H11 Br N4 O2'
_chemical_formula_moiety         'C16 H11 Br N4 O2'
_chemical_formula_weight         371.19
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.8452(19)
_cell_length_b                   7.5282(11)
_cell_length_c                   30.459(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3174.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2602
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      24.93
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488.00
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_T_max  0.925

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

_diffrn_ambient_temperature      293
_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            10500
_diffrn_reflns_av_R_equivalents  0.2262
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_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             2742
_reflns_number_gt                840
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2489
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2742
_refine_ls_number_parameters     209
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0931P)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          0.000
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.730
_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
(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)
;
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)
;
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 0.35329(9) 0.4967(3) 0.48644(3) 0.0921(7) Uani 1.0 8 d . . .
O1 O 0.3028(7) -0.0599(14) 0.8817(3) 0.103(4) Uani 1.0 8 d . . .
O2 O 0.1568(7) -0.0105(14) 0.8531(3) 0.092(3) Uani 1.0 8 d . . .
N1 N 0.3904(7) 0.1392(14) 0.7640(3) 0.062(3) Uani 1.0 8 d . . .
N2 N 0.3845(7) 0.0706(14) 0.8050(3) 0.067(3) Uani 1.0 8 d . . .
N3 N 0.2329(6) 0.1276(15) 0.7773(3) 0.057(3) Uani 1.0 8 d . . .
N4 N 0.1212(8) 0.3150(16) 0.6778(3) 0.077(4) Uani 1.0 8 d . . .
C1 C 0.3720(8) 0.3236(17) 0.6329(3) 0.054(4) Uani 1.0 8 d . . .
C2 C 0.3080(9) 0.235(2) 0.6040(3) 0.083(5) Uani 1.0 8 d . . .
C3 C 0.3041(9) 0.291(2) 0.5600(3) 0.081(5) Uani 1.0 8 d . . .
C4 C 0.3608(9) 0.427(2) 0.5453(4) 0.076(5) Uani 1.0 8 d . . .
C5 C 0.4253(8) 0.5084(16) 0.5738(3) 0.057(3) Uani 1.0 8 d . . .
C6 C 0.4309(8) 0.4543(16) 0.6174(3) 0.059(4) Uani 1.0 8 d . . .
C7 C 0.3758(8) 0.2587(18) 0.6792(3) 0.061(4) Uani 1.0 8 d . . .
C8 C 0.4655(8) 0.2267(18) 0.6990(3) 0.065(4) Uani 1.0 8 d . . .
C9 C 0.4730(9) 0.1656(19) 0.7408(4) 0.071(4) Uani 1.0 8 d . . .
C10 C 0.2920(9) 0.0666(15) 0.8107(3) 0.054(4) Uani 1.0 8 d . . .
C11 C 0.3008(8) 0.1719(16) 0.7470(3) 0.053(3) Uani 1.0 8 d . . .
C12 C 0.2950(9) 0.2374(16) 0.7035(3) 0.051(3) Uani 1.0 8 d . . .
C13 C 0.1977(10) 0.2783(18) 0.6891(3) 0.063(4) Uani 1.0 8 d . . .
C14 C 0.2518(10) -0.004(2) 0.8530(4) 0.070(4) Uani 1.0 8 d . . .
C15 C 0.1067(12) -0.094(3) 0.8909(5) 0.127(7) Uani 1.0 8 d . . .
C16 C 0.0805(13) 0.038(3) 0.9214(6) 0.147(8) Uani 1.0 8 d . . .
H2 H 0.2693 0.1428 0.6139 0.0990 Uiso 1.0 8 calc R . .
H3 H 0.2624 0.2337 0.5407 0.0975 Uiso 1.0 8 calc R . .
H5 H 0.4650 0.5994 0.5638 0.0685 Uiso 1.0 8 calc R . .
H6 H 0.4752 0.5080 0.6361 0.0702 Uiso 1.0 8 calc R . .
H8 H 0.5216 0.2479 0.6830 0.0786 Uiso 1.0 8 calc R . .
H9 H 0.5330 0.1425 0.7532 0.0853 Uiso 1.0 8 calc R . .
H15A H 0.0494 -0.1561 0.8808 0.1523 Uiso 1.0 8 calc R . .
H15B H 0.1490 -0.1802 0.9048 0.1523 Uiso 1.0 8 calc R . .
H16A H 0.0509 -0.0171 0.9465 0.1759 Uiso 1.0 8 calc R . .
H16B H 0.0356 0.1184 0.9081 0.1759 Uiso 1.0 8 calc R . .
H16C H 0.1371 0.1015 0.9305 0.1759 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C4 1.871(11) yes . .
O1 C14 1.199(16) yes . .
O2 C14 1.317(17) yes . .
O2 C15 1.486(17) yes . .
N1 N2 1.355(12) yes . .
N1 C9 1.359(15) yes . .
N1 C11 1.368(15) yes . .
N2 C10 1.292(15) yes . .
N3 C10 1.383(13) yes . .
N3 C11 1.359(13) yes . .
N4 C13 1.146(17) yes . .
C1 C2 1.415(16) yes . .
C1 C6 1.362(16) yes . .
C1 C7 1.491(14) yes . .
C2 C3 1.403(14) yes . .
C3 C4 1.37(2) yes . .
C4 C5 1.388(16) yes . .
C5 C6 1.390(14) yes . .
C7 C8 1.402(16) yes . .
C7 C12 1.352(15) yes . .
C8 C9 1.357(15) yes . .
C10 C14 1.502(16) yes . .
C11 C12 1.414(13) yes . .
C12 C13 1.452(18) yes . .
C15 C16 1.41(3) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 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_2
_geom_angle_site_symmetry_3
C14 O2 C15 118.9(10) yes . . .
N2 N1 C9 126.0(10) yes . . .
N2 N1 C11 111.3(9) yes . . .
C9 N1 C11 122.6(9) yes . . .
N1 N2 C10 101.0(9) yes . . .
C10 N3 C11 99.9(8) yes . . .
C2 C1 C6 119.8(9) yes . . .
C2 C1 C7 117.1(10) yes . . .
C6 C1 C7 123.0(10) yes . . .
C1 C2 C3 118.7(12) yes . . .
C2 C3 C4 120.8(11) yes . . .
Br1 C4 C3 119.5(9) yes . . .
Br1 C4 C5 120.8(10) yes . . .
C3 C4 C5 119.7(10) yes . . .
C4 C5 C6 120.2(11) yes . . .
C1 C6 C5 120.7(10) yes . . .
C1 C7 C8 119.6(10) yes . . .
C1 C7 C12 121.9(10) yes . . .
C8 C7 C12 118.4(9) yes . . .
C7 C8 C9 122.0(10) yes . . .
N1 C9 C8 118.3(11) yes . . .
N2 C10 N3 118.7(9) yes . . .
N2 C10 C14 119.3(10) yes . . .
N3 C10 C14 122.0(10) yes . . .
N1 C11 N3 109.0(9) yes . . .
N1 C11 C12 117.9(10) yes . . .
N3 C11 C12 133.1(10) yes . . .
C7 C12 C11 120.6(10) yes . . .
C7 C12 C13 125.2(9) yes . . .
C11 C12 C13 114.2(10) yes . . .
N4 C13 C12 178.3(14) yes . . .
O1 C14 O2 125.0(12) yes . . .
O1 C14 C10 122.2(12) yes . . .
O2 C14 C10 112.6(10) yes . . .
O2 C15 C16 109.5(14) yes . . .
C1 C2 H2 120.677 no . . .
C3 C2 H2 120.665 no . . .
C2 C3 H3 119.570 no . . .
C4 C3 H3 119.585 no . . .
C4 C5 H5 119.867 no . . .
C6 C5 H5 119.888 no . . .
C1 C6 H6 119.660 no . . .
C5 C6 H6 119.649 no . . .
C7 C8 H8 119.008 no . . .
C9 C8 H8 119.017 no . . .
N1 C9 H9 120.848 no . . .
C8 C9 H9 120.865 no . . .
O2 C15 H15A 109.789 no . . .
O2 C15 H15B 109.783 no . . .
C16 C15 H15A 109.770 no . . .
C16 C15 H15B 109.777 no . . .
H15A C15 H15B 108.231 no . . .
C15 C16 H16A 109.470 no . . .
C15 C16 H16B 109.476 no . . .
C15 C16 H16C 109.472 no . . .
H16A C16 H16B 109.473 no . . .
H16A C16 H16C 109.469 no . . .
H16B C16 H16C 109.467 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
C14 O2 C15 C16 94.8(14) no . . . .
C15 O2 C14 O1 -0(2) no . . . .
C15 O2 C14 C10 173.9(11) no . . . .
N2 N1 C9 C8 176.4(10) no . . . .
C9 N1 N2 C10 -177.2(11) no . . . .
N2 N1 C11 N3 1.1(13) no . . . .
N2 N1 C11 C12 -177.6(9) no . . . .
C11 N1 N2 C10 -0.4(11) no . . . .
C9 N1 C11 N3 178.0(11) no . . . .
C9 N1 C11 C12 -0.6(17) no . . . .
C11 N1 C9 C8 -0.1(18) no . . . .
N1 N2 C10 N3 -0.4(13) no . . . .
N1 N2 C10 C14 179.5(9) no . . . .
C10 N3 C11 N1 -1.2(11) no . . . .
C10 N3 C11 C12 177.2(11) no . . . .
C11 N3 C10 N2 1.1(13) no . . . .
C11 N3 C10 C14 -178.9(9) no . . . .
C2 C1 C6 C5 3.2(17) no . . . .
C6 C1 C2 C3 -2.5(17) no . . . .
C2 C1 C7 C8 131.9(11) no . . . .
C2 C1 C7 C12 -51.2(16) no . . . .
C7 C1 C2 C3 -178.7(10) no . . . .
C6 C1 C7 C8 -44.1(17) no . . . .
C6 C1 C7 C12 132.8(12) no . . . .
C7 C1 C6 C5 179.1(10) no . . . .
C1 C2 C3 C4 -0.1(19) no . . . .
C2 C3 C4 Br1 -179.9(11) no . . . .
C2 C3 C4 C5 2(2) no . . . .
Br1 C4 C5 C6 -179.4(7) no . . . .
C3 C4 C5 C6 -1.4(18) no . . . .
C4 C5 C6 C1 -1.3(17) no . . . .
C1 C7 C8 C9 -179.2(10) no . . . .
C1 C7 C12 C11 178.6(10) no . . . .
C1 C7 C12 C13 -1.9(19) no . . . .
C8 C7 C12 C11 -4.5(18) no . . . .
C8 C7 C12 C13 175.0(10) no . . . .
C12 C7 C8 C9 3.8(19) no . . . .
C7 C8 C9 N1 -1(2) no . . . .
N2 C10 C14 O1 -1.4(19) no . . . .
N2 C10 C14 O2 -175.9(10) no . . . .
N3 C10 C14 O1 178.6(11) no . . . .
N3 C10 C14 O2 4.0(17) no . . . .
N1 C11 C12 C7 3.0(16) no . . . .
N1 C11 C12 C13 -176.5(9) no . . . .
N3 C11 C12 C7 -175.2(11) no . . . .
N3 C11 C12 C13 5.2(19) 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 N2 2.775(12) no . .
O1 C15 2.742(19) no . .
O1 C16 3.39(2) no . .
O2 N2 3.529(13) no . .
O2 N3 2.742(12) no . .
N1 C7 2.744(13) no . .
N1 C14 3.493(16) no . .
N2 C12 3.559(13) no . .
N3 C9 3.516(14) no . .
N3 C13 2.958(13) no . .
N4 C2 3.478(15) no . .
N4 C7 3.550(15) no . .
N4 C11 3.432(14) no . .
C1 C4 2.784(15) no . .
C1 C13 2.978(16) no . .
C2 C5 2.776(18) no . .
C2 C12 3.037(13) no . .
C2 C13 3.025(15) no . .
C3 C6 2.766(16) no . .
C6 C8 3.057(15) no . .
C8 C11 2.740(15) no . .
C9 C10 3.371(16) no . .
C9 C12 2.765(16) no . .
C10 C12 3.507(13) no . .
C11 C14 3.557(16) no . .
C14 C16 3.17(3) no . .
Br1 O1 3.300(8) no . 3_554
Br1 C5 3.573(10) no . 5_666
O1 Br1 3.300(8) no . 3_555
O1 O2 3.547(15) no . 2_545
O1 C14 3.536(18) no . 2_545
O2 O1 3.547(15) no . 2_555
O2 N2 3.523(14) no . 2_545
O2 C8 3.566(15) no . 8_456
O2 C10 3.508(15) no . 2_545
N1 N4 3.589(14) no . 2_545
N2 O2 3.523(14) no . 2_555
N2 C6 3.589(14) no . 7_646
N2 C8 3.321(16) no . 7_646
N3 C10 3.475(16) no . 2_555
N3 C11 3.583(16) no . 2_545
N4 N1 3.589(14) no . 2_555
N4 C6 3.358(16) no . 2_545
N4 C7 3.341(18) no . 2_555
N4 C8 3.386(17) no . 2_555
N4 C9 3.514(17) no . 2_555
N4 C9 3.410(15) no . 8_456
N4 C11 3.581(15) no . 2_555
N4 C12 3.475(16) no . 2_555
C3 C4 3.59(2) no . 2_545
C4 C3 3.59(2) no . 2_555
C5 Br1 3.573(10) no . 5_666
C6 N2 3.589(14) no . 7_656
C6 N4 3.358(16) no . 2_555
C7 N4 3.341(18) no . 2_545
C8 O2 3.566(15) no . 8_556
C8 N2 3.321(16) no . 7_656
C8 N4 3.386(17) no . 2_545
C9 N4 3.514(17) no . 2_545
C9 N4 3.410(15) no . 8_556
C10 O2 3.508(15) no . 2_555
C10 N3 3.475(16) no . 2_545
C10 C14 3.534(19) no . 2_555
C11 N3 3.583(16) no . 2_555
C11 N4 3.581(15) no . 2_545
C11 C13 3.449(17) no . 2_545
C12 N4 3.475(16) no . 2_545
C12 C13 3.486(18) no . 2_545
C13 C11 3.449(17) no . 2_555
C13 C12 3.486(18) no . 2_555
C14 O1 3.536(18) no . 2_555
C14 C10 3.534(19) no . 2_545
Br1 H3 2.8688 no . .
Br1 H5 2.9218 no . .
O1 H15A 3.5820 no . .
O1 H15B 2.4175 no . .
O1 H16C 2.9912 no . .
O2 H16A 3.2025 no . .
O2 H16B 2.5622 no . .
O2 H16C 2.5200 no . .
N1 H8 3.1705 no . .
N2 H9 2.6485 no . .
N4 H2 3.1091 no . .
C1 H3 3.2652 no . .
C1 H5 3.2256 no . .
C1 H8 2.6343 no . .
C2 H6 3.2440 no . .
C3 H5 3.2220 no . .
C4 H2 3.2487 no . .
C4 H6 3.2447 no . .
C5 H3 3.2229 no . .
C6 H2 3.2426 no . .
C6 H8 2.8265 no . .
C7 H2 2.6236 no . .
C7 H6 2.6705 no . .
C7 H9 3.2543 no . .
C8 H6 2.8580 no . .
C11 H9 3.2290 no . .
C12 H2 2.8430 no . .
C12 H8 3.1993 no . .
C13 H2 2.6942 no . .
C14 H15A 3.1436 no . .
C14 H15B 2.5044 no . .
C14 H16B 3.5523 no . .
C14 H16C 2.9533 no . .
H2 H3 2.3361 no . .
H5 H6 2.3132 no . .
H6 H8 2.5074 no . .
H8 H9 2.2856 no . .
H15A H16A 2.2603 no . .
H15A H16B 2.2357 no . .
H15A H16C 2.7441 no . .
H15B H16A 2.2294 no . .
H15B H16B 2.7439 no . .
H15B H16C 2.2670 no . .
Br1 H3 2.9116 no . 2_555
Br1 H5 3.0314 no . 5_666
Br1 H15B 3.4443 no . 4_554
Br1 H16C 3.5226 no . 3_554
Br1 H16C 3.4743 no . 4_564
O1 H6 3.1636 no . 7_646
O1 H8 3.4490 no . 7_646
O1 H15B 3.0179 no . 2_555
O1 H16B 3.3943 no . 2_545
O1 H16C 3.0664 no . 2_545
O2 H8 2.9146 no . 8_456
N1 H8 3.5734 no . 7_646
N2 H6 2.6850 no . 7_646
N2 H8 2.7795 no . 7_646
N2 H15A 3.2237 no . 2_555
N3 H8 3.2928 no . 8_456
N3 H9 2.9210 no . 8_456
N4 H2 3.4890 no . 2_555
N4 H6 2.9555 no . 2_545
N4 H9 2.7561 no . 8_456
N4 H15A 2.9684 no . 7_556
C1 H2 3.1525 no . 2_555
C1 H16B 3.0125 no . 8_556
C2 H2 3.2622 no . 2_555
C2 H16B 3.2926 no . 8_556
C3 H2 3.2800 no . 2_555
C3 H3 3.5105 no . 2_555
C3 H16B 3.5912 no . 8_556
C4 H2 3.2018 no . 2_555
C4 H3 2.8737 no . 2_555
C5 H2 3.1269 no . 2_555
C5 H3 3.2642 no . 2_555
C5 H15A 3.3527 no . 8_566
C5 H16B 3.3548 no . 8_556
C6 H2 3.1152 no . 2_555
C6 H15A 3.3611 no . 8_566
C6 H16B 3.0169 no . 8_556
C8 H9 3.4526 no . 7_656
C8 H16B 3.4985 no . 8_556
C9 H9 3.5954 no . 7_656
C10 H8 3.5292 no . 7_646
C10 H15B 3.5379 no . 2_555
C13 H6 3.5308 no . 2_545
C13 H9 3.0554 no . 8_456
C14 H15B 3.2099 no . 2_555
C15 H5 3.3274 no . 8_446
C15 H6 3.5998 no . 8_446
H2 N4 3.4890 no . 2_545
H2 C1 3.1525 no . 2_545
H2 C2 3.2622 no . 2_545
H2 C3 3.2800 no . 2_545
H2 C4 3.2018 no . 2_545
H2 C5 3.1269 no . 2_545
H2 C6 3.1152 no . 2_545
H2 H6 3.5979 no . 2_545
H3 Br1 2.9116 no . 2_545
H3 C3 3.5105 no . 2_545
H3 C4 2.8737 no . 2_545
H3 C5 3.2642 no . 2_545
H3 H5 3.3810 no . 2_545
H5 Br1 3.0314 no . 5_666
H5 C15 3.3274 no . 8_566
H5 H3 3.3810 no . 2_555
H5 H15A 2.7583 no . 8_566
H5 H15B 3.1879 no . 8_566
H5 H16A 3.1385 no . 8_566
H6 O1 3.1636 no . 7_656
H6 N2 2.6850 no . 7_656
H6 N4 2.9555 no . 2_555
H6 C13 3.5308 no . 2_555
H6 C15 3.5998 no . 8_566
H6 H2 3.5979 no . 2_555
H6 H9 3.5221 no . 7_656
H6 H15A 2.7777 no . 8_566
H6 H15B 3.5856 no . 8_566
H6 H16B 3.3338 no . 8_556
H8 O1 3.4490 no . 7_656
H8 O2 2.9146 no . 8_556
H8 N1 3.5734 no . 7_656
H8 N2 2.7795 no . 7_656
H8 N3 3.2928 no . 8_556
H8 C10 3.5292 no . 7_656
H8 H16B 2.9472 no . 8_556
H9 N3 2.9210 no . 8_556
H9 N4 2.7561 no . 8_556
H9 C8 3.4526 no . 7_646
H9 C9 3.5954 no . 7_646
H9 C13 3.0554 no . 8_556
H9 H6 3.5221 no . 7_646
H15A N2 3.2237 no . 2_545
H15A N4 2.9684 no . 7_546
H15A C5 3.3527 no . 8_446
H15A C6 3.3611 no . 8_446
H15A H5 2.7583 no . 8_446
H15A H6 2.7777 no . 8_446
H15B Br1 3.4443 no . 4_555
H15B O1 3.0179 no . 2_545
H15B C10 3.5379 no . 2_545
H15B C14 3.2099 no . 2_545
H15B H5 3.1879 no . 8_446
H15B H6 3.5856 no . 8_446
H15B H16C 3.4765 no . 2_545
H16A H5 3.1385 no . 8_446
H16A H16A 3.5582 no . 5_557
H16B O1 3.3943 no . 2_555
H16B C1 3.0125 no . 8_456
H16B C2 3.2926 no . 8_456
H16B C3 3.5912 no . 8_456
H16B C5 3.3548 no . 8_456
H16B C6 3.0169 no . 8_456
H16B C8 3.4985 no . 8_456
H16B H6 3.3338 no . 8_456
H16B H8 2.9472 no . 8_456
H16C Br1 3.5226 no . 3_555
H16C Br1 3.4743 no . 4_565
H16C O1 3.0664 no . 2_555
H16C H15B 3.4765 no . 2_555

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

#==============================================================================
# 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_User-defined_CCDC3
_audit_block_doi                 10.5517/ccdc.csd.cc24jtvc
_database_code_depnum_ccdc_archive 'CCDC 1982383'
loop_
_audit_author_name
_audit_author_address
'Dr. HAMADA IBRAHIM'
;Fayoum university
Egypt
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C12 H8 Cl N3'
_chemical_formula_moiety         'C12 H8 Cl N3'
_chemical_formula_weight         229.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   3.8851(9)
_cell_length_b                   19.350(4)
_cell_length_c                   14.116(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.964(7)
_cell_angle_gamma                90.0000
_cell_volume                     1055.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2415
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      24.98
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472.00
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_T_max  0.993

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

_diffrn_ambient_temperature      293
_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            5853
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_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             1863
_reflns_number_gt                1153
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2332
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1863
_refine_ls_number_parameters     145
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1382P)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          0.000
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.370
_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
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
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
Cl1 Cl 0.7195(4) -0.02363(6) 0.32993(8) 0.0676(6) Uani 1.0 4 d . . .
N1 N 1.1163(11) 0.4056(2) 0.5227(3) 0.0562(11) Uani 1.0 4 d . . .
N2 N 0.5371(13) 0.3201(2) 0.2331(3) 0.0723(13) Uani 1.0 4 d . . .
N3 N 0.8201(13) 0.4520(2) 0.3887(3) 0.0703(13) Uani 1.0 4 d . . .
C1 C 0.9352(12) 0.1975(3) 0.4185(3) 0.0480(11) Uani 1.0 4 d . . .
C2 C 0.9760(13) 0.1760(3) 0.3268(3) 0.0531(12) Uani 1.0 4 d . . .
C3 C 0.9111(13) 0.1078(3) 0.2988(3) 0.0559(12) Uani 1.0 4 d . . .
C4 C 0.8030(12) 0.0617(3) 0.3636(3) 0.0502(11) Uani 1.0 4 d . . .
C5 C 0.7666(13) 0.0813(3) 0.4570(3) 0.0555(12) Uani 1.0 4 d . . .
C6 C 0.8320(13) 0.1490(3) 0.4828(3) 0.0557(13) Uani 1.0 4 d . . .
C7 C 1.0046(12) 0.2698(2) 0.4518(3) 0.0458(11) Uani 1.0 4 d . . .
C8 C 0.8846(12) 0.3276(3) 0.3992(3) 0.0503(12) Uani 1.0 4 d . . .
C9 C 0.9407(13) 0.3949(3) 0.4365(3) 0.0520(12) Uani 1.0 4 d . . .
C10 C 1.2320(13) 0.3492(3) 0.5708(3) 0.0572(13) Uani 1.0 4 d . . .
C11 C 1.1812(13) 0.2819(3) 0.5414(3) 0.0547(12) Uani 1.0 4 d . . .
C12 C 0.6904(14) 0.3219(3) 0.3061(3) 0.0563(13) Uani 1.0 4 d . . .
H2 H 1.0477 0.2076 0.2832 0.0637 Uiso 1.0 4 calc R . .
H3A H 0.8572 0.4922 0.4136 0.0844 Uiso 1.0 4 calc R . .
H3B H 0.7063 0.4481 0.3334 0.0844 Uiso 1.0 4 calc R . .
H3 H 0.9406 0.0936 0.2372 0.0670 Uiso 1.0 4 calc R . .
H5 H 0.6996 0.0495 0.5009 0.0667 Uiso 1.0 4 calc R . .
H6 H 0.8067 0.1627 0.5448 0.0668 Uiso 1.0 4 calc R . .
H10 H 1.3586 0.3562 0.6296 0.0686 Uiso 1.0 4 calc R . .
H11 H 1.2625 0.2453 0.5803 0.0656 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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
Cl1 C4 1.740(5) yes . .
N1 C9 1.347(6) yes . .
N1 C10 1.338(6) yes . .
N2 C12 1.135(6) yes . .
N3 C9 1.353(6) yes . .
C1 C2 1.384(6) yes . .
C1 C6 1.393(7) yes . .
C1 C7 1.493(6) yes . .
C2 C3 1.394(7) yes . .
C3 C4 1.374(7) yes . .
C4 C5 1.393(6) yes . .
C5 C6 1.375(7) yes . .
C7 C8 1.395(6) yes . .
C7 C11 1.395(6) yes . .
C8 C9 1.413(6) yes . .
C8 C12 1.449(6) yes . .
C10 C11 1.375(7) yes . .
N3 H3A 0.860 no . .
N3 H3B 0.860 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C10 H10 0.930 no . .
C11 H11 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
C9 N1 C10 116.4(4) yes . . .
C2 C1 C6 118.4(4) yes . . .
C2 C1 C7 122.8(4) yes . . .
C6 C1 C7 118.8(4) yes . . .
C1 C2 C3 120.9(4) yes . . .
C2 C3 C4 119.0(4) yes . . .
Cl1 C4 C3 119.6(4) yes . . .
Cl1 C4 C5 118.9(4) yes . . .
C3 C4 C5 121.4(4) yes . . .
C4 C5 C6 118.4(5) yes . . .
C1 C6 C5 121.8(4) yes . . .
C1 C7 C8 123.0(4) yes . . .
C1 C7 C11 119.9(4) yes . . .
C8 C7 C11 117.0(4) yes . . .
C7 C8 C9 120.6(4) yes . . .
C7 C8 C12 122.4(4) yes . . .
C9 C8 C12 116.9(4) yes . . .
N1 C9 N3 116.2(4) yes . . .
N1 C9 C8 121.5(4) yes . . .
N3 C9 C8 122.3(4) yes . . .
N1 C10 C11 126.1(4) yes . . .
C7 C11 C10 118.3(4) yes . . .
N2 C12 C8 177.5(5) yes . . .
C9 N3 H3A 119.999 no . . .
C9 N3 H3B 119.991 no . . .
H3A N3 H3B 120.010 no . . .
C1 C2 H2 119.527 no . . .
C3 C2 H2 119.547 no . . .
C2 C3 H3 120.504 no . . .
C4 C3 H3 120.506 no . . .
C4 C5 H5 120.778 no . . .
C6 C5 H5 120.783 no . . .
C1 C6 H6 119.113 no . . .
C5 C6 H6 119.121 no . . .
N1 C10 H10 116.948 no . . .
C11 C10 H10 116.943 no . . .
C7 C11 H11 120.864 no . . .
C10 C11 H11 120.871 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
C9 N1 C10 C11 -1.6(7) no . . . .
C10 N1 C9 N3 179.1(4) no . . . .
C10 N1 C9 C8 -0.4(7) no . . . .
C2 C1 C6 C5 -0.8(7) no . . . .
C6 C1 C2 C3 0.8(7) no . . . .
C2 C1 C7 C8 46.2(7) no . . . .
C2 C1 C7 C11 -137.3(4) no . . . .
C7 C1 C2 C3 179.4(4) no . . . .
C6 C1 C7 C8 -135.2(5) no . . . .
C6 C1 C7 C11 41.3(6) no . . . .
C7 C1 C6 C5 -179.5(4) no . . . .
C1 C2 C3 C4 0.5(7) no . . . .
C2 C3 C4 Cl1 179.8(4) no . . . .
C2 C3 C4 C5 -1.8(7) no . . . .
Cl1 C4 C5 C6 -179.8(3) no . . . .
C3 C4 C5 C6 1.8(7) no . . . .
C4 C5 C6 C1 -0.5(7) no . . . .
C1 C7 C8 C9 176.3(4) no . . . .
C1 C7 C8 C12 -1.9(7) no . . . .
C1 C7 C11 C10 -178.2(4) no . . . .
C8 C7 C11 C10 -1.5(7) no . . . .
C11 C7 C8 C9 -0.3(7) no . . . .
C11 C7 C8 C12 -178.5(4) no . . . .
C7 C8 C9 N1 1.3(7) no . . . .
C7 C8 C9 N3 -178.2(4) no . . . .
C12 C8 C9 N1 179.6(4) no . . . .
C12 C8 C9 N3 0.1(7) no . . . .
N1 C10 C11 C7 2.6(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C7 2.829(6) no . .
N2 N3 3.471(6) no . .
N2 C2 3.458(7) no . .
N2 C7 3.551(6) no . .
N2 C9 3.444(6) no . .
N3 C10 3.502(6) no . .
N3 C12 2.797(6) no . .
C1 C4 2.772(6) no . .
C1 C12 2.985(6) no . .
C2 C5 2.776(7) no . .
C2 C8 3.138(7) no . .
C2 C12 3.037(7) no . .
C3 C6 2.764(7) no . .
C6 C11 2.985(7) no . .
C8 C10 2.681(6) no . .
C9 C11 2.749(7) no . .
Cl1 N2 3.279(5) no . 2_645
Cl1 N3 3.577(5) no . 2_645
N1 N3 3.597(7) no . 1_655
N1 N3 3.026(6) no . 3_766
N1 C9 3.549(7) no . 1_655
N2 Cl1 3.279(5) no . 2_655
N2 C11 3.514(6) no . 4_454
N2 C12 3.548(8) no . 1_455
N3 Cl1 3.577(5) no . 2_655
N3 N1 3.597(7) no . 1_455
N3 N1 3.026(6) no . 3_766
C7 C11 3.568(7) no . 1_455
C8 C12 3.520(7) no . 1_655
C9 N1 3.549(7) no . 1_455
C11 N2 3.514(6) no . 4_655
C11 C7 3.568(7) no . 1_655
C12 N2 3.548(8) no . 1_655
C12 C8 3.520(7) no . 1_455
Cl1 H3 2.7981 no . .
Cl1 H5 2.8047 no . .
N1 H3A 2.4225 no . .
N1 H3B 3.0773 no . .
N1 H11 3.2407 no . .
N2 H2 2.9795 no . .
N2 H3B 2.8939 no . .
C1 H3 3.2556 no . .
C1 H5 3.2575 no . .
C1 H11 2.6623 no . .
C2 H6 3.2235 no . .
C3 H5 3.2506 no . .
C4 H2 3.2232 no . .
C4 H6 3.2174 no . .
C5 H3 3.2516 no . .
C6 H2 3.2275 no . .
C6 H11 2.7735 no . .
C7 H2 2.6870 no . .
C7 H6 2.6123 no . .
C7 H10 3.2047 no . .
C8 H2 2.9466 no . .
C8 H3A 3.1941 no . .
C8 H3B 2.5773 no . .
C8 H11 3.2322 no . .
C9 H10 3.1155 no . .
C11 H6 2.7302 no . .
C12 H2 2.6490 no . .
C12 H3B 2.4702 no . .
H2 H3 2.3252 no . .
H5 H6 2.3032 no . .
H6 H11 2.4002 no . .
H10 H11 2.2745 no . .
Cl1 H3B 2.7493 no . 2_645
Cl1 H3B 3.4144 no . 2_745
Cl1 H5 3.0685 no . 3_656
Cl1 H5 3.1509 no . 3_756
N1 H3A 2.1710 no . 3_766
N1 H3B 3.5120 no . 3_766
N1 H3 3.1729 no . 4_555
N1 H10 3.5746 no . 1_455
N2 H2 3.0215 no . 1_455
N2 H6 2.9753 no . 4_554
N2 H11 2.6297 no . 4_454
N3 H3A 3.1301 no . 3_766
N3 H3 3.4465 no . 2_755
C2 H10 3.5360 no . 4_454
C2 H10 3.3479 no . 4_554
C3 H10 3.1199 no . 4_454
C3 H10 3.1746 no . 4_554
C4 H5 3.5881 no . 3_656
C4 H5 3.3543 no . 3_756
C5 H5 3.2038 no . 3_656
C5 H5 3.2871 no . 3_756
C6 H11 3.3016 no . 1_455
C7 H11 3.5936 no . 1_455
C9 H3A 3.0857 no . 3_766
C9 H3B 3.5952 no . 1_655
C10 H2 3.3410 no . 4_555
C10 H3A 3.0989 no . 3_766
C10 H3 2.9289 no . 4_555
C10 H10 3.5786 no . 1_455
C11 H2 3.5115 no . 4_555
C11 H6 3.3472 no . 1_655
C12 H2 3.3265 no . 1_455
H2 N2 3.0215 no . 1_655
H2 C10 3.3410 no . 4_554
H2 C11 3.5115 no . 4_554
H2 C12 3.3265 no . 1_655
H2 H10 3.4912 no . 4_454
H2 H10 2.8694 no . 4_554
H2 H11 3.1982 no . 4_554
H3A N1 2.1710 no . 3_766
H3A N3 3.1301 no . 3_766
H3A C9 3.0857 no . 3_766
H3A C10 3.0989 no . 3_766
H3A H3A 2.5893 no . 3_766
H3A H3 3.0580 no . 2_755
H3A H10 3.0944 no . 3_766
H3B Cl1 2.7493 no . 2_655
H3B Cl1 3.4144 no . 2_755
H3B N1 3.5120 no . 3_766
H3B C9 3.5952 no . 1_455
H3B H3 3.3304 no . 2_755
H3 N1 3.1729 no . 4_554
H3 N3 3.4465 no . 2_745
H3 C10 2.9289 no . 4_554
H3 H3A 3.0580 no . 2_745
H3 H3B 3.3304 no . 2_745
H3 H10 2.7656 no . 4_454
H3 H10 2.5301 no . 4_554
H5 Cl1 3.0685 no . 3_656
H5 Cl1 3.1509 no . 3_756
H5 C4 3.5881 no . 3_656
H5 C4 3.3543 no . 3_756
H5 C5 3.2038 no . 3_656
H5 C5 3.2871 no . 3_756
H5 H5 2.4621 no . 3_656
H5 H5 3.0207 no . 3_756
H6 N2 2.9753 no . 4_555
H6 C11 3.3472 no . 1_455
H6 H11 2.7384 no . 1_455
H10 N1 3.5746 no . 1_655
H10 C2 3.3479 no . 4_555
H10 C2 3.5360 no . 4_655
H10 C3 3.1746 no . 4_555
H10 C3 3.1199 no . 4_655
H10 C10 3.5786 no . 1_655
H10 H2 2.8694 no . 4_555
H10 H2 3.4912 no . 4_655
H10 H3A 3.0944 no . 3_766
H10 H3 2.5301 no . 4_555
H10 H3 2.7656 no . 4_655
H11 N2 2.6297 no . 4_655
H11 C6 3.3016 no . 1_655
H11 C7 3.5936 no . 1_655
H11 H2 3.1982 no . 4_555
H11 H6 2.7384 no . 1_655

#==============================================================================
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
N3 H3A N1 . . 3_766 3.026(6) 0.860 2.171 173.1 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
#==============================================================================
####################################################################### 
# 
# 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_User-defined_CCDC4
_audit_block_doi                 10.5517/ccdc.csd.cc24jtr8
_database_code_depnum_ccdc_archive 'CCDC 1982380'
loop_
_audit_author_name
_audit_author_address
'Dr. HAMADA IBRAHIM'
;Fayoum university
Egypt
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C23 H20 Cl N5 O2'
_chemical_formula_moiety         'C23 H20 Cl N5 O2'
_chemical_formula_weight         433.90
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 1/2+X,-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.8101(9)
_cell_length_b                   7.5155(3)
_cell_length_c                   24.7196(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4237.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12121
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.04
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808.00
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.971

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

_diffrn_ambient_temperature      293
_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            18073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_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             3817
_reflns_number_gt                2691
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1294
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3817
_refine_ls_number_parameters     565
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0750P)²+0.3456P] 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          0.000
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

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)
;
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)
;
Cl Cl 0.1484 0.1585
;
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
Cl1 Cl 1.01963(6) 1.13906(18) 0.71544(6) 0.0721(4) Uani 1.0 4 d . . .
Cl2 Cl 0.18622(7) 0.6308(2) 0.42659(7) 0.0820(5) Uani 1.0 4 d . . .
O1 O 0.46094(16) 0.8927(5) 0.34628(14) 0.0647(10) Uani 1.0 4 d . . .
O2 O 0.7788(3) 0.3365(7) 0.7378(2) 0.1077(16) Uani 1.0 4 d . . .
O3 O 0.8014(3) 0.8300(8) 0.7621(2) 0.1066(17) Uani 1.0 4 d . . .
O4 O 0.4062(2) 0.3521(7) 0.3711(2) 0.0939(14) Uani 1.0 4 d . . .
N1 N 0.78046(17) 1.0018(5) 0.55672(15) 0.0494(10) Uani 1.0 4 d . . .
N2 N 0.79960(17) 0.8894(5) 0.47604(16) 0.0488(10) Uani 1.0 4 d . . .
N3 N 0.85296(18) 0.9061(5) 0.50004(15) 0.0519(10) Uani 1.0 4 d . . .
N4 N 0.6201(2) 1.0923(7) 0.55277(19) 0.0718(13) Uani 1.0 4 d . . .
N5 N 0.43348(18) 0.5155(5) 0.57485(16) 0.0500(10) Uani 1.0 4 d . . .
N6 N 0.41937(19) 0.4042(5) 0.65733(16) 0.0519(10) Uani 1.0 4 d . . .
N7 N 0.36480(19) 0.4176(5) 0.63509(17) 0.0560(11) Uani 1.0 4 d . . .
N8 N 0.5915(2) 0.6119(6) 0.56893(19) 0.0679(13) Uani 1.0 4 d . . .
N9 N 0.7141(2) 0.8570(5) 0.71960(17) 0.0570(10) Uani 1.0 4 d . . .
N10 N 0.4965(2) 0.3596(6) 0.41006(19) 0.0645(12) Uani 1.0 4 d . . .
C1 C 0.8388(2) 0.9736(6) 0.54808(19) 0.0457(11) Uani 1.0 4 d . . .
C2 C 0.7564(2) 0.9479(6) 0.51062(18) 0.0447(11) Uani 1.0 4 d . . .
C3 C 0.6980(2) 0.9474(6) 0.49154(18) 0.0459(11) Uani 1.0 4 d . . .
C4 C 0.6855(3) 0.8839(6) 0.43990(19) 0.0476(12) Uani 1.0 4 d . . .
C5 C 0.7328(3) 0.8248(6) 0.4077(2) 0.0540(12) Uani 1.0 4 d . . .
C6 C 0.7891(3) 0.8273(7) 0.42481(19) 0.0550(13) Uani 1.0 4 d . . .
C7 C 0.8838(3) 1.0162(6) 0.58904(19) 0.0492(12) Uani 1.0 4 d . . .
C8 C 0.9430(3) 0.9855(7) 0.5791(2) 0.0551(13) Uani 1.0 4 d . . .
C9 C 0.9848(3) 1.0254(7) 0.6174(2) 0.0597(13) Uani 1.0 4 d . . .
C10 C 0.9677(3) 1.0949(6) 0.6664(2) 0.0526(12) Uani 1.0 4 d . . .
C11 C 0.9097(3) 1.1274(7) 0.6771(2) 0.0593(14) Uani 1.0 4 d . . .
C12 C 0.8675(3) 1.0874(7) 0.6383(2) 0.0567(13) Uani 1.0 4 d . . .
C13 C 0.6548(3) 1.0258(6) 0.52580(19) 0.0508(12) Uani 1.0 4 d . . .
C14 C 0.6258(2) 0.8827(6) 0.41715(18) 0.0457(11) Uani 1.0 4 d . . .
C15 C 0.5766(3) 0.8373(6) 0.44754(19) 0.0495(12) Uani 1.0 4 d . . .
C16 C 0.5212(3) 0.8394(6) 0.42583(19) 0.0513(12) Uani 1.0 4 d . . .
C17 C 0.5135(3) 0.8864(6) 0.37228(19) 0.0492(12) Uani 1.0 4 d . . .
C18 C 0.5613(3) 0.9300(7) 0.34124(19) 0.0546(13) Uani 1.0 4 d . . .
C19 C 0.6172(3) 0.9267(6) 0.36295(19) 0.0522(12) Uani 1.0 4 d . . .
C20 C 0.4092(3) 0.8522(8) 0.3764(3) 0.0701(15) Uani 1.0 4 d . . .
C21 C 0.3760(3) 0.4848(6) 0.5865(2) 0.0506(12) Uani 1.0 4 d . . .
C22 C 0.4603(3) 0.4624(6) 0.62018(18) 0.0488(12) Uani 1.0 4 d . . .
C23 C 0.5201(3) 0.4608(6) 0.63526(18) 0.0453(11) Uani 1.0 4 d . . .
C24 C 0.5362(3) 0.3963(6) 0.68582(19) 0.0485(12) Uani 1.0 4 d . . .
C25 C 0.4911(3) 0.3373(6) 0.7211(2) 0.0584(13) Uani 1.0 4 d . . .
C26 C 0.4336(3) 0.3421(6) 0.7069(2) 0.0587(14) Uani 1.0 4 d . . .
C27 C 0.3293(2) 0.5246(6) 0.5481(2) 0.0499(12) Uani 1.0 4 d . . .
C28 C 0.2712(3) 0.4873(7) 0.5600(3) 0.0598(14) Uani 1.0 4 d . . .
C29 C 0.2272(3) 0.5212(7) 0.5230(3) 0.0643(14) Uani 1.0 4 d . . .
C30 C 0.2419(3) 0.5921(6) 0.4737(3) 0.0595(14) Uani 1.0 4 d . . .
C31 C 0.2984(3) 0.6320(8) 0.4602(3) 0.0643(15) Uani 1.0 4 d . . .
C32 C 0.3421(3) 0.5978(7) 0.4976(2) 0.0594(13) Uani 1.0 4 d . . .
C33 C 0.5606(3) 0.5414(6) 0.5982(2) 0.0519(12) Uani 1.0 4 d . . .
C34 C 0.5990(3) 0.3839(6) 0.70221(18) 0.0537(13) Uani 1.0 4 d . . .
C35 C 0.6409(3) 0.3235(7) 0.6658(3) 0.0626(14) Uani 1.0 4 d . . .
C36 C 0.6995(3) 0.3100(8) 0.6788(3) 0.0768(17) Uani 1.0 4 d . . .
C37 C 0.7163(4) 0.3572(8) 0.7282(3) 0.0808(19) Uani 1.0 4 d . . .
C38 C 0.6785(4) 0.4189(8) 0.7665(3) 0.080(2) Uani 1.0 4 d . . .
C39 C 0.6166(3) 0.4323(7) 0.7537(3) 0.0671(15) Uani 1.0 4 d . . .
C40 C 0.7941(6) 0.3687(12) 0.7888(4) 0.144(4) Uani 1.0 4 d . . .
C41 C 0.6821(3) 0.9083(8) 0.7664(3) 0.0770(18) Uani 1.0 4 d . . .
C42 C 0.6814(3) 0.8295(8) 0.6695(3) 0.0699(16) Uani 1.0 4 d . . .
C43 C 0.7708(3) 0.8204(8) 0.7216(3) 0.0754(16) Uani 1.0 4 d . . .
C44 C 0.5311(3) 0.3389(9) 0.4590(3) 0.0849(19) Uani 1.0 4 d . . .
C45 C 0.5280(3) 0.3972(9) 0.3611(3) 0.085(2) Uani 1.0 4 d . . .
C46 C 0.4389(3) 0.3386(8) 0.4097(3) 0.0709(16) Uani 1.0 4 d . . .
H5 H 0.7248 0.7823 0.3731 0.0648 Uiso 1.0 4 calc R . .
H6 H 0.8196 0.7884 0.4027 0.0660 Uiso 1.0 4 calc R . .
H8 H 0.9545 0.9373 0.5461 0.0661 Uiso 1.0 4 calc R . .
H9 H 1.0243 1.0055 0.6102 0.0716 Uiso 1.0 4 calc R . .
H11 H 0.8986 1.1761 0.7101 0.0711 Uiso 1.0 4 calc R . .
H12 H 0.8281 1.1085 0.6457 0.0681 Uiso 1.0 4 calc R . .
H15 H 0.5815 0.8046 0.4835 0.0594 Uiso 1.0 4 calc R . .
H16 H 0.4890 0.8093 0.4471 0.0616 Uiso 1.0 4 calc R . .
H18 H 0.5560 0.9621 0.3052 0.0655 Uiso 1.0 4 calc R . .
H19 H 0.6493 0.9540 0.3412 0.0627 Uiso 1.0 4 calc R . .
H20A H 0.4103 0.7300 0.3876 0.0841 Uiso 1.0 4 calc R . .
H20B H 0.3753 0.8717 0.3541 0.0841 Uiso 1.0 4 calc R . .
H20C H 0.4072 0.9277 0.4077 0.0841 Uiso 1.0 4 calc R . .
H25 H 0.5013 0.2939 0.7551 0.0700 Uiso 1.0 4 calc R . .
H26 H 0.4047 0.3035 0.7307 0.0705 Uiso 1.0 4 calc R . .
H28 H 0.2617 0.4388 0.5935 0.0718 Uiso 1.0 4 calc R . .
H29 H 0.1883 0.4962 0.5313 0.0771 Uiso 1.0 4 calc R . .
H31 H 0.3074 0.6810 0.4266 0.0771 Uiso 1.0 4 calc R . .
H32 H 0.3808 0.6241 0.4889 0.0712 Uiso 1.0 4 calc R . .
H35 H 0.6290 0.2908 0.6312 0.0751 Uiso 1.0 4 calc R . .
H36 H 0.7266 0.2689 0.6536 0.0922 Uiso 1.0 4 calc R . .
H38 H 0.6922 0.4521 0.8004 0.0964 Uiso 1.0 4 calc R . .
H39 H 0.5897 0.4720 0.7792 0.0805 Uiso 1.0 4 calc R . .
H40A H 0.7856 0.2663 0.8106 0.1729 Uiso 1.0 4 calc R . .
H40B H 0.7725 0.4691 0.8022 0.1729 Uiso 1.0 4 calc R . .
H40C H 0.8353 0.3940 0.7904 0.1729 Uiso 1.0 4 calc R . .
H41A H 0.7082 0.9630 0.7920 0.0924 Uiso 1.0 4 calc R . .
H41B H 0.6644 0.8051 0.7825 0.0924 Uiso 1.0 4 calc R . .
H41C H 0.6521 0.9915 0.7564 0.0924 Uiso 1.0 4 calc R . .
H42A H 0.7081 0.8011 0.6408 0.0838 Uiso 1.0 4 calc R . .
H42B H 0.6603 0.9361 0.6606 0.0838 Uiso 1.0 4 calc R . .
H42C H 0.6542 0.7333 0.6743 0.0838 Uiso 1.0 4 calc R . .
H43 H 0.7888 0.7845 0.6896 0.0904 Uiso 1.0 4 calc R . .
H44A H 0.5054 0.3278 0.4896 0.1019 Uiso 1.0 4 calc R . .
H44B H 0.5558 0.4411 0.4637 0.1019 Uiso 1.0 4 calc R . .
H44C H 0.5549 0.2341 0.4561 0.1019 Uiso 1.0 4 calc R . .
H45A H 0.5444 0.5148 0.3630 0.1022 Uiso 1.0 4 calc R . .
H45B H 0.5018 0.3901 0.3308 0.1022 Uiso 1.0 4 calc R . .
H45C H 0.5590 0.3120 0.3566 0.1022 Uiso 1.0 4 calc R . .
H46 H 0.4215 0.3103 0.4426 0.0851 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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
Cl1 C10 1.728(6) yes . .
Cl2 C30 1.747(6) yes . .
O1 C17 1.361(7) yes . .
O1 C20 1.428(7) yes . .
O2 C37 1.453(10) yes . .
O2 C40 1.331(11) yes . .
O3 C43 1.222(9) yes . .
O4 C46 1.214(9) yes . .
N1 C1 1.364(6) yes . .
N1 C2 1.328(6) yes . .
N2 N3 1.360(6) yes . .
N2 C2 1.376(6) yes . .
N2 C6 1.371(7) yes . .
N3 C1 1.331(6) yes . .
N4 C13 1.149(7) yes . .
N5 C21 1.363(7) yes . .
N5 C22 1.337(6) yes . .
N6 N7 1.364(6) yes . .
N6 C22 1.380(7) yes . .
N6 C26 1.350(7) yes . .
N7 C21 1.329(7) yes . .
N8 C33 1.141(7) yes . .
N9 C41 1.423(8) yes . .
N9 C42 1.460(7) yes . .
N9 C43 1.322(8) yes . .
N10 C44 1.452(9) yes . .
N10 C45 1.437(9) yes . .
N10 C46 1.324(8) yes . .
C1 C7 1.476(7) yes . .
C2 C3 1.414(7) yes . .
C3 C4 1.392(7) yes . .
C3 C13 1.427(7) yes . .
C4 C5 1.413(7) yes . .
C4 C14 1.473(7) yes . .
C5 C6 1.354(8) yes . .
C7 C8 1.392(7) yes . .
C7 C12 1.381(7) yes . .
C8 C9 1.376(8) yes . .
C9 C10 1.376(8) yes . .
C10 C11 1.371(8) yes . .
C11 C12 1.390(8) yes . .
C14 C15 1.392(7) yes . .
C14 C19 1.394(7) yes . .
C15 C16 1.374(7) yes . .
C16 C17 1.381(7) yes . .
C17 C18 1.372(7) yes . .
C18 C19 1.385(8) yes . .
C21 C27 1.457(7) yes . .
C22 C23 1.415(8) yes . .
C23 C24 1.390(7) yes . .
C23 C33 1.434(7) yes . .
C24 C25 1.420(8) yes . .
C24 C34 1.493(8) yes . .
C25 C26 1.359(9) yes . .
C27 C28 1.386(7) yes . .
C27 C32 1.394(7) yes . .
C28 C29 1.383(8) yes . .
C29 C30 1.370(9) yes . .
C30 C31 1.366(8) yes . .
C31 C32 1.383(8) yes . .
C34 C35 1.390(8) yes . .
C34 C39 1.383(8) yes . .
C35 C36 1.377(9) yes . .
C36 C37 1.329(10) yes . .
C37 C38 1.361(11) yes . .
C38 C39 1.450(11) yes . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40A 0.960 no . .
C40 H40B 0.960 no . .
C40 H40C 0.960 no . .
C41 H41A 0.960 no . .
C41 H41B 0.960 no . .
C41 H41C 0.960 no . .
C42 H42A 0.960 no . .
C42 H42B 0.960 no . .
C42 H42C 0.960 no . .
C43 H43 0.930 no . .
C44 H44A 0.960 no . .
C44 H44B 0.960 no . .
C44 H44C 0.960 no . .
C45 H45A 0.960 no . .
C45 H45B 0.960 no . .
C45 H45C 0.960 no . .
C46 H46 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
C17 O1 C20 118.3(4) yes . . .
C37 O2 C40 113.1(7) yes . . .
C1 N1 C2 102.8(4) yes . . .
N3 N2 C2 109.9(4) yes . . .
N3 N2 C6 126.2(4) yes . . .
C2 N2 C6 123.9(4) yes . . .
N2 N3 C1 101.9(4) yes . . .
C21 N5 C22 102.3(4) yes . . .
N7 N6 C22 109.0(4) yes . . .
N7 N6 C26 127.6(5) yes . . .
C22 N6 C26 123.4(5) yes . . .
N6 N7 C21 102.6(4) yes . . .
C41 N9 C42 117.7(5) yes . . .
C41 N9 C43 121.9(5) yes . . .
C42 N9 C43 120.1(5) yes . . .
C44 N10 C45 116.8(5) yes . . .
C44 N10 C46 122.2(6) yes . . .
C45 N10 C46 121.0(6) yes . . .
N1 C1 N3 115.8(4) yes . . .
N1 C1 C7 122.4(4) yes . . .
N3 C1 C7 121.7(5) yes . . .
N1 C2 N2 109.5(4) yes . . .
N1 C2 C3 132.6(5) yes . . .
N2 C2 C3 117.8(4) yes . . .
C2 C3 C4 120.0(5) yes . . .
C2 C3 C13 116.9(4) yes . . .
C4 C3 C13 123.0(5) yes . . .
C3 C4 C5 117.9(5) yes . . .
C3 C4 C14 122.8(5) yes . . .
C5 C4 C14 119.3(5) yes . . .
C4 C5 C6 123.0(5) yes . . .
N2 C6 C5 117.3(5) yes . . .
C1 C7 C8 121.2(5) yes . . .
C1 C7 C12 120.2(5) yes . . .
C8 C7 C12 118.7(5) yes . . .
C7 C8 C9 121.1(5) yes . . .
C8 C9 C10 119.4(5) yes . . .
Cl1 C10 C9 119.7(4) yes . . .
Cl1 C10 C11 119.5(4) yes . . .
C9 C10 C11 120.7(5) yes . . .
C10 C11 C12 119.8(5) yes . . .
C7 C12 C11 120.4(5) yes . . .
N4 C13 C3 178.6(5) yes . . .
C4 C14 C15 122.7(5) yes . . .
C4 C14 C19 119.7(5) yes . . .
C15 C14 C19 117.6(5) yes . . .
C14 C15 C16 121.9(5) yes . . .
C15 C16 C17 119.6(5) yes . . .
O1 C17 C16 125.0(5) yes . . .
O1 C17 C18 115.3(5) yes . . .
C16 C17 C18 119.8(5) yes . . .
C17 C18 C19 120.7(5) yes . . .
C14 C19 C18 120.4(5) yes . . .
N5 C21 N7 116.0(5) yes . . .
N5 C21 C27 122.1(5) yes . . .
N7 C21 C27 121.9(5) yes . . .
N5 C22 N6 110.1(5) yes . . .
N5 C22 C23 131.6(5) yes . . .
N6 C22 C23 118.3(4) yes . . .
C22 C23 C24 119.6(5) yes . . .
C22 C23 C33 116.7(4) yes . . .
C24 C23 C33 123.4(5) yes . . .
C23 C24 C25 118.1(5) yes . . .
C23 C24 C34 121.3(5) yes . . .
C25 C24 C34 120.6(5) yes . . .
C24 C25 C26 122.1(5) yes . . .
N6 C26 C25 118.4(5) yes . . .
C21 C27 C28 121.2(5) yes . . .
C21 C27 C32 120.7(5) yes . . .
C28 C27 C32 118.1(5) yes . . .
C27 C28 C29 121.0(5) yes . . .
C28 C29 C30 118.9(5) yes . . .
Cl2 C30 C29 118.7(5) yes . . .
Cl2 C30 C31 119.1(5) yes . . .
C29 C30 C31 122.2(6) yes . . .
C30 C31 C32 118.4(6) yes . . .
C27 C32 C31 121.4(5) yes . . .
N8 C33 C23 177.1(6) yes . . .
C24 C34 C35 120.3(5) yes . . .
C24 C34 C39 120.7(5) yes . . .
C35 C34 C39 118.9(6) yes . . .
C34 C35 C36 122.6(6) yes . . .
C35 C36 C37 118.4(7) yes . . .
O2 C37 C36 113.9(7) yes . . .
O2 C37 C38 123.0(7) yes . . .
C36 C37 C38 123.1(7) yes . . .
C37 C38 C39 119.3(6) yes . . .
C34 C39 C38 117.6(6) yes . . .
O3 C43 N9 125.2(6) yes . . .
O4 C46 N10 127.2(6) yes . . .
C4 C5 H5 118.514 no . . .
C6 C5 H5 118.501 no . . .
N2 C6 H6 121.329 no . . .
C5 C6 H6 121.338 no . . .
C7 C8 H8 119.465 no . . .
C9 C8 H8 119.477 no . . .
C8 C9 H9 120.307 no . . .
C10 C9 H9 120.301 no . . .
C10 C11 H11 120.103 no . . .
C12 C11 H11 120.095 no . . .
C7 C12 H12 119.813 no . . .
C11 C12 H12 119.830 no . . .
C14 C15 H15 119.060 no . . .
C16 C15 H15 119.077 no . . .
C15 C16 H16 120.218 no . . .
C17 C16 H16 120.207 no . . .
C17 C18 H18 119.643 no . . .
C19 C18 H18 119.645 no . . .
C14 C19 H19 119.804 no . . .
C18 C19 H19 119.796 no . . .
O1 C20 H20A 109.481 no . . .
O1 C20 H20B 109.481 no . . .
O1 C20 H20C 109.479 no . . .
H20A C20 H20B 109.475 no . . .
H20A C20 H20C 109.453 no . . .
H20B C20 H20C 109.458 no . . .
C24 C25 H25 118.949 no . . .
C26 C25 H25 118.951 no . . .
N6 C26 H26 120.791 no . . .
C25 C26 H26 120.779 no . . .
C27 C28 H28 119.502 no . . .
C29 C28 H28 119.496 no . . .
C28 C29 H29 120.553 no . . .
C30 C29 H29 120.534 no . . .
C30 C31 H31 120.786 no . . .
C32 C31 H31 120.803 no . . .
C27 C32 H32 119.306 no . . .
C31 C32 H32 119.315 no . . .
C34 C35 H35 118.709 no . . .
C36 C35 H35 118.698 no . . .
C35 C36 H36 120.804 no . . .
C37 C36 H36 120.793 no . . .
C37 C38 H38 120.350 no . . .
C39 C38 H38 120.325 no . . .
C34 C39 H39 121.197 no . . .
C38 C39 H39 121.186 no . . .
O2 C40 H40A 109.471 no . . .
O2 C40 H40B 109.466 no . . .
O2 C40 H40C 109.462 no . . .
H40A C40 H40B 109.491 no . . .
H40A C40 H40C 109.470 no . . .
H40B C40 H40C 109.468 no . . .
N9 C41 H41A 109.469 no . . .
N9 C41 H41B 109.473 no . . .
N9 C41 H41C 109.462 no . . .
H41A C41 H41B 109.468 no . . .
H41A C41 H41C 109.474 no . . .
H41B C41 H41C 109.481 no . . .
N9 C42 H42A 109.462 no . . .
N9 C42 H42B 109.475 no . . .
N9 C42 H42C 109.471 no . . .
H42A C42 H42B 109.479 no . . .
H42A C42 H42C 109.474 no . . .
H42B C42 H42C 109.465 no . . .
O3 C43 H43 117.384 no . . .
N9 C43 H43 117.388 no . . .
N10 C44 H44A 109.462 no . . .
N10 C44 H44B 109.481 no . . .
N10 C44 H44C 109.480 no . . .
H44A C44 H44B 109.461 no . . .
H44A C44 H44C 109.471 no . . .
H44B C44 H44C 109.473 no . . .
N10 C45 H45A 109.462 no . . .
N10 C45 H45B 109.466 no . . .
N10 C45 H45C 109.471 no . . .
H45A C45 H45B 109.473 no . . .
H45A C45 H45C 109.471 no . . .
H45B C45 H45C 109.484 no . . .
O4 C46 H46 116.387 no . . .
N10 C46 H46 116.396 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
C20 O1 C17 C16 1.5(7) no . . . .
C20 O1 C17 C18 -178.9(4) no . . . .
C40 O2 C37 C36 -174.2(6) no . . . .
C40 O2 C37 C38 5.6(9) no . . . .
C1 N1 C2 N2 0.1(5) no . . . .
C1 N1 C2 C3 -177.0(4) no . . . .
C2 N1 C1 N3 0.0(5) no . . . .
C2 N1 C1 C7 179.5(4) no . . . .
N3 N2 C2 N1 -0.2(5) no . . . .
N3 N2 C2 C3 177.4(3) no . . . .
C2 N2 N3 C1 0.2(4) no . . . .
N3 N2 C6 C5 -178.4(4) no . . . .
C6 N2 N3 C1 179.1(4) no . . . .
C2 N2 C6 C5 0.3(7) no . . . .
C6 N2 C2 N1 -179.1(4) no . . . .
C6 N2 C2 C3 -1.5(6) no . . . .
N2 N3 C1 N1 -0.1(5) no . . . .
N2 N3 C1 C7 -179.6(4) no . . . .
C21 N5 C22 N6 -0.6(5) no . . . .
C21 N5 C22 C23 -179.0(4) no . . . .
C22 N5 C21 N7 0.1(5) no . . . .
C22 N5 C21 C27 179.6(4) no . . . .
N7 N6 C22 N5 0.9(5) no . . . .
N7 N6 C22 C23 179.6(4) no . . . .
C22 N6 N7 C21 -0.8(4) no . . . .
N7 N6 C26 C25 179.0(4) no . . . .
C26 N6 N7 C21 -179.6(4) no . . . .
C22 N6 C26 C25 0.3(7) no . . . .
C26 N6 C22 N5 179.8(4) no . . . .
C26 N6 C22 C23 -1.5(6) no . . . .
N6 N7 C21 N5 0.4(5) no . . . .
N6 N7 C21 C27 -179.1(4) no . . . .
C41 N9 C43 O3 -1.7(9) no . . . .
C42 N9 C43 O3 -176.1(5) no . . . .
C44 N10 C46 O4 -179.7(5) no . . . .
C45 N10 C46 O4 -2.2(9) no . . . .
N1 C1 C7 C8 179.8(4) no . . . .
N1 C1 C7 C12 0.1(7) no . . . .
N3 C1 C7 C8 -0.7(7) no . . . .
N3 C1 C7 C12 179.5(4) no . . . .
N1 C2 C3 C4 178.9(4) no . . . .
N1 C2 C3 C13 3.4(7) no . . . .
N2 C2 C3 C4 2.0(6) no . . . .
N2 C2 C3 C13 -173.5(4) no . . . .
C2 C3 C4 C5 -1.3(6) no . . . .
C2 C3 C4 C14 -178.8(4) no . . . .
C13 C3 C4 C5 173.9(4) no . . . .
C13 C3 C4 C14 -3.6(7) no . . . .
C3 C4 C5 C6 0.1(7) no . . . .
C3 C4 C14 C15 -40.5(6) no . . . .
C3 C4 C14 C19 140.2(4) no . . . .
C5 C4 C14 C15 142.0(4) no . . . .
C5 C4 C14 C19 -37.3(6) no . . . .
C14 C4 C5 C6 177.7(4) no . . . .
C4 C5 C6 N2 0.4(7) no . . . .
C1 C7 C8 C9 -180.0(4) no . . . .
C1 C7 C12 C11 179.9(4) no . . . .
C8 C7 C12 C11 0.1(7) no . . . .
C12 C7 C8 C9 -0.2(7) no . . . .
C7 C8 C9 C10 0.7(7) no . . . .
C8 C9 C10 Cl1 178.0(4) no . . . .
C8 C9 C10 C11 -1.1(7) no . . . .
Cl1 C10 C11 C12 -178.1(3) no . . . .
C9 C10 C11 C12 1.0(7) no . . . .
C10 C11 C12 C7 -0.5(7) no . . . .
C4 C14 C15 C16 179.1(4) no . . . .
C4 C14 C19 C18 -178.6(4) no . . . .
C15 C14 C19 C18 2.1(6) no . . . .
C19 C14 C15 C16 -1.6(6) no . . . .
C14 C15 C16 C17 0.5(7) no . . . .
C15 C16 C17 O1 179.8(4) no . . . .
C15 C16 C17 C18 0.2(7) no . . . .
O1 C17 C18 C19 -179.3(4) no . . . .
C16 C17 C18 C19 0.3(7) no . . . .
C17 C18 C19 C14 -1.4(7) no . . . .
N5 C21 C27 C28 178.0(4) no . . . .
N5 C21 C27 C32 -0.5(7) no . . . .
N7 C21 C27 C28 -2.6(7) no . . . .
N7 C21 C27 C32 178.9(4) no . . . .
N5 C22 C23 C24 -179.7(4) no . . . .
N5 C22 C23 C33 5.4(7) no . . . .
N6 C22 C23 C24 2.0(6) no . . . .
N6 C22 C23 C33 -172.9(4) no . . . .
C22 C23 C24 C25 -1.3(6) no . . . .
C22 C23 C24 C34 176.9(4) no . . . .
C33 C23 C24 C25 173.2(4) no . . . .
C33 C23 C24 C34 -8.6(7) no . . . .
C23 C24 C25 C26 0.1(6) no . . . .
C23 C24 C34 C35 -41.8(6) no . . . .
C23 C24 C34 C39 138.1(4) no . . . .
C25 C24 C34 C35 136.3(4) no . . . .
C25 C24 C34 C39 -43.7(6) no . . . .
C34 C24 C25 C26 -178.1(4) no . . . .
C24 C25 C26 N6 0.4(7) no . . . .
C21 C27 C28 C29 -178.4(4) no . . . .
C21 C27 C32 C31 178.3(4) no . . . .
C28 C27 C32 C31 -0.3(7) no . . . .
C32 C27 C28 C29 0.2(7) no . . . .
C27 C28 C29 C30 0.2(8) no . . . .
C28 C29 C30 Cl2 178.8(4) no . . . .
C28 C29 C30 C31 -0.6(8) no . . . .
Cl2 C30 C31 C32 -178.9(4) no . . . .
C29 C30 C31 C32 0.5(8) no . . . .
C30 C31 C32 C27 -0.1(8) no . . . .
C24 C34 C35 C36 179.8(4) no . . . .
C24 C34 C39 C38 -179.2(4) no . . . .
C35 C34 C39 C38 0.7(7) no . . . .
C39 C34 C35 C36 -0.1(7) no . . . .
C34 C35 C36 C37 -0.1(8) no . . . .
C35 C36 C37 O2 179.6(5) no . . . .
C35 C36 C37 C38 -0.3(9) no . . . .
O2 C37 C38 C39 -178.9(5) no . . . .
C36 C37 C38 C39 0.9(9) no . . . .
C37 C38 C39 C34 -1.1(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C19 3.598(7) no . .
O3 C41 2.787(9) no . .
O3 C42 3.567(8) no . .
O4 C44 3.583(9) no . .
O4 C45 2.810(9) no . .
N1 C6 3.520(6) no . .
N1 C12 2.903(7) no . .
N1 C13 2.972(7) no . .
N2 C4 2.752(7) no . .
N2 C7 3.521(7) no . .
N3 C3 3.555(7) no . .
N3 C8 2.897(7) no . .
N4 C2 3.454(7) no . .
N4 C4 3.530(7) no . .
N4 C15 3.380(7) no . .
N5 C26 3.514(7) no . .
N5 C32 2.894(7) no . .
N5 C33 2.963(7) no . .
N6 C24 2.757(7) no . .
N6 C27 3.512(7) no . .
N7 C23 3.557(7) no . .
N7 C28 2.877(7) no . .
N8 C22 3.438(7) no . .
N8 C24 3.544(7) no . .
N8 C35 3.421(7) no . .
C1 C3 3.508(7) no . .
C1 C6 3.432(7) no . .
C2 C5 2.761(7) no . .
C2 C7 3.530(7) no . .
C3 C6 2.803(7) no . .
C3 C15 3.087(7) no . .
C5 C19 2.959(8) no . .
C7 C10 2.769(7) no . .
C8 C11 2.752(8) no . .
C9 C12 2.765(8) no . .
C13 C14 2.968(7) no . .
C13 C15 2.988(7) no . .
C14 C17 2.791(7) no . .
C15 C18 2.741(7) no . .
C16 C19 2.765(7) no . .
C16 C20 2.833(8) no . .
C21 C23 3.507(8) no . .
C21 C26 3.426(7) no . .
C22 C25 2.758(7) no . .
C22 C27 3.511(7) no . .
C23 C26 2.798(8) no . .
C23 C35 3.038(8) no . .
C25 C39 3.058(9) no . .
C27 C30 2.759(8) no . .
C28 C31 2.767(8) no . .
C29 C32 2.755(8) no . .
C33 C34 2.962(7) no . .
C33 C35 2.971(8) no . .
C34 C37 2.758(10) no . .
C35 C38 2.728(9) no . .
C36 C39 2.801(9) no . .
C36 C40 3.500(13) no . .
C38 C40 2.721(15) no . .
Cl1 C24 3.588(5) no . 3_575
Cl2 C3 3.564(5) no . 3_475
Cl2 C40 3.435(10) no . 4_664
O3 C19 3.193(7) no . 2_655
O3 C26 3.552(8) no . 3_565
O3 C40 3.533(11) no . .
O4 C6 3.273(7) no . 3_465
O4 C39 3.364(8) no . 4_664
N2 C28 3.570(7) no . 3_565
N3 C27 3.490(6) no . 3_565
N3 C46 3.495(8) no . 3_565
N4 C9 3.586(8) no . 3_475
N4 C35 3.324(7) no . 1_565
N4 C44 3.596(9) no . 1_565
N6 C8 3.550(7) no . 3_465
N6 C11 3.561(6) no . 3_475
N7 C7 3.480(6) no . 3_465
N7 C43 3.517(8) no . 3_465
N8 C13 3.592(7) no . .
N8 C15 3.462(7) no . .
N8 C29 3.447(8) no . 3_565
N9 C36 3.567(7) no . 1_565
N9 C38 3.584(7) no . .
C1 C32 3.456(7) no . 3_575
C2 C28 3.508(7) no . 3_565
C2 C30 3.591(6) no . 3_575
C2 C31 3.527(7) no . 3_575
C3 Cl2 3.564(5) no . 3_575
C5 C30 3.540(7) no . 3_565
C6 O4 3.273(7) no . 3_565
C6 C30 3.544(7) no . 3_565
C6 C31 3.567(8) no . 3_565
C7 N7 3.480(6) no . 3_565
C8 N6 3.550(7) no . 3_565
C8 C22 3.538(7) no . 3_565
C9 N4 3.586(8) no . 3_575
C10 C22 3.522(7) no . 3_575
C10 C25 3.559(7) no . 3_565
C10 C26 3.521(7) no . 3_565
C11 N6 3.561(6) no . 3_575
C11 C22 3.579(7) no . 3_575
C12 C21 3.468(7) no . 3_575
C13 N8 3.592(7) no . .
C15 N8 3.462(7) no . .
C19 O3 3.193(7) no . 2_654
C21 C12 3.468(7) no . 3_475
C22 C8 3.538(7) no . 3_465
C22 C10 3.522(7) no . 3_475
C22 C11 3.579(7) no . 3_475
C24 Cl1 3.588(5) no . 3_475
C25 C10 3.559(7) no . 3_465
C26 O3 3.552(8) no . 3_465
C26 C10 3.521(7) no . 3_465
C27 N3 3.490(6) no . 3_465
C28 N2 3.570(7) no . 3_465
C28 C2 3.508(7) no . 3_465
C29 N8 3.447(8) no . 3_465
C30 C2 3.591(6) no . 3_475
C30 C5 3.540(7) no . 3_465
C30 C6 3.544(7) no . 3_465
C31 C2 3.527(7) no . 3_475
C31 C6 3.567(8) no . 3_465
C32 C1 3.456(7) no . 3_475
C35 N4 3.324(7) no . 1_545
C36 N9 3.567(7) no . 1_545
C37 C41 3.589(9) no . 1_545
C38 N9 3.584(7) no . .
C39 O4 3.364(8) no . 4_665
C40 Cl2 3.435(10) no . 4_665
C40 O3 3.533(11) no . .
C41 C37 3.589(9) no . 1_565
C43 N7 3.517(8) no . 3_565
C44 N4 3.596(9) no . 1_545
C46 N3 3.495(8) no . 3_465
Cl1 H9 2.7912 no . .
Cl1 H11 2.7788 no . .
Cl2 H29 2.7794 no . .
Cl2 H31 2.7891 no . .
O1 H16 2.6475 no . .
O1 H18 2.4499 no . .
O2 H36 2.4504 no . .
O2 H38 2.6554 no . .
O3 H41A 2.4639 no . .
O3 H41B 3.1703 no . .
O4 H45A 3.3859 no . .
O4 H45B 2.4128 no . .
O4 H45C 3.5164 no . .
N1 H12 2.5804 no . .
N2 H5 3.1673 no . .
N3 H6 2.6744 no . .
N3 H8 2.5909 no . .
N4 H15 2.8945 no . .
N5 H32 2.5738 no . .
N6 H25 3.1651 no . .
N7 H26 2.6734 no . .
N7 H28 2.5717 no . .
N8 H35 2.9872 no . .
C1 H8 2.6527 no . .
C1 H12 2.6281 no . .
C2 H6 3.2598 no . .
C3 H5 3.2382 no . .
C3 H15 2.8728 no . .
C4 H6 3.2730 no . .
C4 H15 2.6734 no . .
C4 H19 2.6284 no . .
C5 H19 2.6959 no . .
C7 H9 3.2486 no . .
C7 H11 3.2422 no . .
C8 H12 3.2284 no . .
C9 H11 3.2256 no . .
C10 H8 3.2140 no . .
C10 H12 3.2260 no . .
C11 H9 3.2261 no . .
C12 H8 3.2250 no . .
C13 H15 2.5790 no . .
C14 H5 2.6192 no . .
C14 H16 3.2537 no . .
C14 H18 3.2473 no . .
C15 H19 3.2279 no . .
C16 H18 3.2201 no . .
C16 H20A 2.8215 no . .
C16 H20C 2.7211 no . .
C17 H15 3.2167 no . .
C17 H19 3.2306 no . .
C17 H20A 2.6581 no . .
C17 H20B 3.1855 no . .
C17 H20C 2.5970 no . .
C18 H16 3.2220 no . .
C19 H5 2.6956 no . .
C19 H15 3.2239 no . .
C20 H16 2.5436 no . .
C21 H28 2.6346 no . .
C21 H32 2.6315 no . .
C22 H26 3.2398 no . .
C23 H25 3.2459 no . .
C23 H35 2.7950 no . .
C24 H26 3.2734 no . .
C24 H35 2.6330 no . .
C24 H39 2.6727 no . .
C25 H39 2.8532 no . .
C27 H29 3.2491 no . .
C27 H31 3.2618 no . .
C28 H32 3.2245 no . .
C29 H31 3.2332 no . .
C30 H28 3.2095 no . .
C30 H32 3.2007 no . .
C31 H29 3.2310 no . .
C32 H28 3.2267 no . .
C33 H35 2.5770 no . .
C34 H25 2.6723 no . .
C34 H36 3.2638 no . .
C34 H38 3.2666 no . .
C35 H39 3.2379 no . .
C36 H38 3.1945 no . .
C37 H35 3.1574 no . .
C37 H39 3.2677 no . .
C37 H40A 2.6673 no . .
C37 H40B 2.3850 no . .
C37 H40C 3.1326 no . .
C38 H36 3.2020 no . .
C38 H40A 2.9115 no . .
C38 H40B 2.3491 no . .
C39 H25 2.8287 no . .
C39 H35 3.2222 no . .
C40 H38 2.4249 no . .
C41 H42A 3.2627 no . .
C41 H42B 2.6716 no . .
C41 H42C 2.7066 no . .
C41 H43 3.2236 no . .
C42 H41A 3.2470 no . .
C42 H41B 2.8257 no . .
C42 H41C 2.5578 no . .
C42 H43 2.5219 no . .
C43 H41A 2.4936 no . .
C43 H41B 2.8575 no . .
C43 H41C 3.1191 no . .
C43 H42A 2.4595 no . .
C43 H42B 3.0624 no . .
C43 H42C 2.9778 no . .
C44 H45A 2.7324 no . .
C44 H45B 3.2613 no . .
C44 H45C 2.6168 no . .
C44 H46 2.5421 no . .
C45 H44A 3.2601 no . .
C45 H44B 2.6347 no . .
C45 H44C 2.7199 no . .
C45 H46 3.2242 no . .
C46 H44A 2.4919 no . .
C46 H44B 3.0804 no . .
C46 H44C 2.9902 no . .
C46 H45A 2.9790 no . .
C46 H45B 2.4510 no . .
C46 H45C 3.0444 no . .
H5 H6 2.2814 no . .
H5 H19 2.2927 no . .
H8 H9 2.3030 no . .
H11 H12 2.3189 no . .
H15 H16 2.2945 no . .
H16 H20A 2.3947 no . .
H16 H20B 3.4962 no . .
H16 H20C 2.2856 no . .
H18 H19 2.3071 no . .
H25 H26 2.2853 no . .
H25 H39 2.4922 no . .
H28 H29 2.3133 no . .
H31 H32 2.3146 no . .
H35 H36 2.3004 no . .
H38 H39 2.4011 no . .
H38 H40A 2.5600 no . .
H38 H40B 1.8366 no . .
H38 H40C 3.3035 no . .
H41A H42B 3.4327 no . .
H41A H43 3.4033 no . .
H41B H42B 3.1723 no . .
H41B H42C 2.7396 no . .
H41C H42A 3.4422 no . .
H41C H42B 2.4126 no . .
H41C H42C 2.8089 no . .
H42A H43 2.2033 no . .
H42B H43 3.2246 no . .
H42C H43 3.1168 no . .
H44A H45A 3.5425 no . .
H44A H45C 3.5081 no . .
H44A H46 2.2429 no . .
H44B H45A 2.5616 no . .
H44B H45B 3.5288 no . .
H44B H45C 2.8188 no . .
H44B H46 3.2598 no . .
H44C H45A 3.1305 no . .
H44C H45B 3.5267 no . .
H44C H45C 2.5290 no . .
H44C H46 3.1156 no . .
H45B H46 3.3687 no . .
Cl1 H18 3.1098 no . 2_655
Cl1 H25 3.4244 no . 3_565
Cl1 H41C 3.3336 no . 3_575
Cl1 H42B 3.5298 no . 3_575
Cl1 H42C 3.3733 no . 3_575
Cl1 H45B 3.4539 no . 2_665
Cl2 H5 3.4878 no . 3_465
Cl2 H40A 3.0375 no . 4_664
Cl2 H40B 3.3038 no . 4_664
Cl2 H40C 3.4061 no . 4_664
Cl2 H44B 3.1592 no . 3_465
Cl2 H44C 3.2449 no . 3_465
Cl2 H45C 3.4049 no . 3_465
O1 H25 2.7912 no . 4_664
O1 H39 3.4045 no . 4_664
O1 H41C 3.5123 no . 4_674
O1 H45A 3.4443 no . .
O2 H11 3.0641 no . 1_545
O2 H12 3.0647 no . 1_545
O2 H41A 3.5023 no . 1_545
O2 H43 3.5783 no . .
O3 H5 2.8324 no . 2_655
O3 H18 3.5645 no . 2_655
O3 H19 2.4424 no . 2_655
O3 H26 2.6751 no . 3_565
O3 H40A 3.5110 no . 1_565
O3 H40B 2.9617 no . .
O3 H40C 3.4387 no . .
O4 H6 2.3738 no . 3_465
O4 H20A 2.8703 no . .
O4 H20C 3.3157 no . 1_545
O4 H38 3.2025 no . 4_664
O4 H39 2.6294 no . 4_664
O4 H41B 2.9651 no . 4_664
N1 H28 3.4600 no . 3_565
N1 H36 3.3586 no . 1_565
N1 H42A 3.0525 no . .
N2 H20C 3.2815 no . 3_575
N2 H31 3.4560 no . 3_575
N2 H46 3.2659 no . 3_565
N3 H20C 2.8819 no . 3_575
N3 H32 3.5974 no . 3_575
N3 H46 2.6657 no . 3_565
N4 H9 2.7075 no . 3_475
N4 H29 3.5030 no . 3_575
N4 H35 2.4547 no . 1_565
N4 H42B 3.0534 no . .
N4 H44A 3.5238 no . 1_565
N4 H44C 3.0094 no . 1_565
N5 H8 3.5090 no . 3_465
N5 H44A 3.0210 no . .
N6 H11 3.4460 no . 3_475
N6 H43 3.3942 no . 3_465
N7 H43 2.6704 no . 3_465
N8 H9 3.4143 no . 3_475
N8 H15 2.5698 no . .
N8 H29 2.5313 no . 3_565
N8 H42A 3.5021 no . .
N8 H42C 3.1085 no . .
N8 H44A 3.5015 no . .
N8 H44B 3.0134 no . .
N9 H36 3.5102 no . 1_565
N10 H16 3.5058 no . .
N10 H20A 3.4527 no . .
C1 H32 3.4930 no . 3_575
C2 H28 3.5574 no . 3_565
C2 H42A 3.5760 no . .
C3 H29 3.4821 no . 3_565
C5 H41A 3.3272 no . 2_654
C6 H20B 3.4702 no . 3_575
C6 H20C 3.2893 no . 3_575
C6 H41A 3.4386 no . 2_654
C6 H46 3.2211 no . 3_565
C8 H44A 3.5324 no . 3_565
C11 H18 3.4926 no . 2_655
C11 H26 3.5016 no . 3_565
C12 H36 3.5119 no . 1_565
C12 H43 3.1644 no . .
C13 H35 3.3315 no . 1_565
C13 H42A 3.5242 no . .
C13 H42B 3.4017 no . .
C13 H44C 3.2566 no . 1_565
C14 H44C 3.2419 no . 1_565
C14 H45A 3.5897 no . .
C15 H44B 3.0411 no . .
C15 H44C 3.0302 no . 1_565
C15 H45A 3.2836 no . .
C16 H44B 3.2334 no . .
C16 H44C 3.1547 no . 1_565
C16 H45A 2.9397 no . .
C17 H25 3.2154 no . 4_664
C17 H44C 3.4660 no . 1_565
C17 H45A 2.8892 no . .
C17 H45C 3.3857 no . 1_565
C18 H25 3.0656 no . 4_664
C18 H26 3.3393 no . 4_664
C18 H45A 3.1898 no . .
C18 H45C 2.8971 no . 1_565
C19 H44C 3.5574 no . 1_565
C19 H45A 3.5133 no . .
C19 H45C 3.1899 no . 1_565
C20 H6 3.4501 no . 3_475
C20 H31 2.9317 no . .
C20 H32 3.3309 no . .
C20 H39 3.4206 no . 4_664
C20 H41C 3.4824 no . 4_674
C21 H12 3.5603 no . 3_475
C22 H8 3.5203 no . 3_465
C22 H44A 3.5368 no . .
C23 H9 3.5605 no . 3_465
C24 H9 3.5623 no . 3_465
C25 H18 3.2459 no . 4_665
C25 H45B 3.4020 no . 4_665
C26 H18 3.3456 no . 4_665
C26 H43 3.4632 no . 3_465
C28 H36 3.1227 no . 3_465
C28 H42A 3.2796 no . 3_465
C29 H36 3.5956 no . 3_465
C31 H6 3.4978 no . 3_465
C31 H20A 3.2049 no . .
C31 H20C 3.5741 no . .
C32 H20A 3.2858 no . .
C32 H46 3.1297 no . .
C33 H9 3.5174 no . 3_475
C33 H15 3.4899 no . .
C33 H29 3.3625 no . 3_565
C33 H42C 3.1892 no . .
C33 H44A 3.3735 no . .
C33 H44B 3.4132 no . .
C34 H41C 3.4575 no . 1_545
C34 H42C 2.9927 no . .
C35 H41C 3.3631 no . 1_545
C35 H42B 2.9474 no . 1_545
C35 H42C 3.1020 no . .
C36 H12 3.4019 no . 1_545
C36 H28 3.1668 no . 3_565
C36 H41C 3.2526 no . 1_545
C36 H42B 2.9828 no . 1_545
C36 H42C 3.3464 no . .
C37 H41A 3.3606 no . 1_545
C37 H41C 3.1916 no . 1_545
C37 H42C 3.4312 no . .
C38 H20B 3.3111 no . 4_665
C38 H41A 3.5487 no . 1_545
C38 H41B 2.9475 no . .
C38 H41C 3.2774 no . 1_545
C38 H42C 3.3292 no . .
C39 H20A 3.5808 no . 4_665
C39 H20B 3.3774 no . 4_665
C39 H41B 3.0907 no . .
C39 H41C 3.4108 no . 1_545
C39 H42C 3.1160 no . .
C39 H45B 3.5636 no . 4_665
C40 H11 3.4000 no . 1_545
C41 H5 3.5149 no . 2_655
C41 H6 3.4872 no . 2_655
C41 H20B 3.0240 no . 4_675
C41 H38 3.5379 no . .
C42 H28 3.3094 no . 3_565
C42 H36 3.4814 no . 1_565
C43 H12 3.1501 no . .
C43 H26 3.2008 no . 3_565
C43 H40B 3.3068 no . .
C44 H8 3.4653 no . 3_465
C45 H25 3.5627 no . 4_664
C45 H39 3.5018 no . 4_664
C45 H40C 3.5725 no . 2_654
C46 H6 2.8895 no . 3_465
C46 H20A 3.0616 no . .
C46 H20C 3.1722 no . 1_545
C46 H32 3.1932 no . .
C46 H39 3.5841 no . 4_664
H5 Cl2 3.4878 no . 3_565
H5 O3 2.8324 no . 2_654
H5 C41 3.5149 no . 2_654
H5 H40B 2.9358 no . 2_654
H5 H41A 2.8635 no . 2_654
H5 H41B 3.3794 no . 2_654
H6 O4 2.3738 no . 3_565
H6 C20 3.4501 no . 3_575
H6 C31 3.4978 no . 3_565
H6 C41 3.4872 no . 2_654
H6 C46 2.8895 no . 3_565
H6 H20B 3.0971 no . 3_575
H6 H20C 2.9263 no . 3_575
H6 H31 3.5879 no . 3_565
H6 H38 3.5852 no . 2_654
H6 H41A 3.1005 no . 2_654
H6 H41B 2.9960 no . 2_654
H6 H46 2.6321 no . 3_565
H8 N5 3.5090 no . 3_565
H8 C22 3.5203 no . 3_565
H8 C44 3.4653 no . 3_565
H8 H16 3.2008 no . 3_575
H8 H44A 2.6977 no . 3_565
H8 H44C 3.4452 no . 3_565
H8 H46 3.2529 no . 3_565
H9 N4 2.7075 no . 3_575
H9 N8 3.4143 no . 3_575
H9 C23 3.5605 no . 3_565
H9 C24 3.5623 no . 3_565
H9 C33 3.5174 no . 3_575
H9 H35 3.3068 no . 3_565
H9 H42B 3.3733 no . 3_575
H11 O2 3.0641 no . 1_565
H11 N6 3.4460 no . 3_575
H11 C40 3.4000 no . 1_565
H11 H18 3.0322 no . 2_655
H11 H40C 2.9511 no . 1_565
H12 O2 3.0647 no . 1_565
H12 C21 3.5603 no . 3_575
H12 C36 3.4019 no . 1_565
H12 C43 3.1501 no . .
H12 H36 2.6179 no . 1_565
H12 H42A 3.5835 no . .
H12 H43 2.8140 no . .
H15 N8 2.5698 no . .
H15 C33 3.4899 no . .
H15 H29 3.5274 no . 3_565
H15 H44B 2.8365 no . .
H15 H44C 3.3534 no . 1_565
H16 N10 3.5058 no . .
H16 H8 3.2008 no . 3_475
H16 H32 3.0161 no . .
H16 H44B 3.1854 no . .
H16 H44C 3.5358 no . 1_565
H16 H45A 3.2881 no . .
H18 Cl1 3.1098 no . 2_654
H18 O3 3.5645 no . 2_654
H18 C11 3.4926 no . 2_654
H18 C25 3.2459 no . 4_664
H18 C26 3.3456 no . 4_664
H18 H11 3.0322 no . 2_654
H18 H25 2.6348 no . 4_664
H18 H26 2.8609 no . 4_664
H18 H45B 3.5040 no . 1_565
H18 H45C 2.9219 no . 1_565
H19 O3 2.4424 no . 2_654
H19 H26 3.5673 no . 4_664
H19 H40A 2.8792 no . 2_664
H19 H40C 3.5550 no . 2_664
H19 H41A 3.4728 no . 2_654
H19 H45C 3.4096 no . 1_565
H20A O4 2.8703 no . .
H20A N10 3.4527 no . .
H20A C31 3.2049 no . .
H20A C32 3.2858 no . .
H20A C39 3.5808 no . 4_664
H20A C46 3.0616 no . .
H20A H31 2.5651 no . .
H20A H32 2.7115 no . .
H20A H38 3.4617 no . 4_664
H20A H39 3.0793 no . 4_664
H20A H45A 3.5124 no . .
H20A H45B 3.5844 no . .
H20A H46 3.4435 no . .
H20B C6 3.4702 no . 3_475
H20B C38 3.3111 no . 4_664
H20B C39 3.3774 no . 4_664
H20B C41 3.0240 no . 4_674
H20B H6 3.0971 no . 3_475
H20B H31 2.7701 no . .
H20B H38 3.1700 no . 4_664
H20B H39 3.2756 no . 4_664
H20B H41A 2.7438 no . 4_674
H20B H41B 3.1391 no . 4_674
H20B H41C 2.6978 no . 4_674
H20C O4 3.3157 no . 1_565
H20C N2 3.2815 no . 3_475
H20C N3 2.8819 no . 3_475
H20C C6 3.2893 no . 3_475
H20C C31 3.5741 no . .
H20C C46 3.1722 no . 1_565
H20C H6 2.9263 no . 3_475
H20C H31 2.9730 no . .
H20C H32 3.0982 no . .
H20C H46 3.0204 no . 1_565
H25 Cl1 3.4244 no . 3_465
H25 O1 2.7912 no . 4_665
H25 C17 3.2154 no . 4_665
H25 C18 3.0656 no . 4_665
H25 C45 3.5627 no . 4_665
H25 H18 2.6348 no . 4_665
H25 H45A 3.2041 no . 4_665
H25 H45B 3.0240 no . 4_665
H26 O3 2.6751 no . 3_465
H26 C11 3.5016 no . 3_465
H26 C18 3.3393 no . 4_665
H26 C43 3.2008 no . 3_465
H26 H18 2.8609 no . 4_665
H26 H19 3.5673 no . 4_665
H26 H40C 3.1387 no . 3_465
H26 H43 2.9080 no . 3_465
H28 N1 3.4600 no . 3_465
H28 C2 3.5574 no . 3_465
H28 C36 3.1668 no . 3_465
H28 C42 3.3094 no . 3_465
H28 H36 2.7715 no . 3_465
H28 H42A 2.4718 no . 3_465
H28 H42C 3.4164 no . 3_465
H28 H43 2.9741 no . 3_465
H29 N4 3.5030 no . 3_475
H29 N8 2.5313 no . 3_465
H29 C3 3.4821 no . 3_465
H29 C33 3.3625 no . 3_465
H29 H15 3.5274 no . 3_465
H29 H35 3.2393 no . 3_465
H29 H42A 3.5392 no . 3_465
H29 H44B 3.4864 no . 3_465
H31 N2 3.4560 no . 3_475
H31 C20 2.9317 no . .
H31 H6 3.5879 no . 3_465
H31 H20A 2.5651 no . .
H31 H20B 2.7701 no . .
H31 H20C 2.9730 no . .
H31 H38 3.2763 no . 4_664
H31 H40A 3.5882 no . 4_664
H32 N3 3.5974 no . 3_475
H32 C1 3.4930 no . 3_475
H32 C20 3.3309 no . .
H32 C46 3.1932 no . .
H32 H16 3.0161 no . .
H32 H20A 2.7115 no . .
H32 H20C 3.0982 no . .
H32 H46 2.7810 no . .
H35 N4 2.4547 no . 1_545
H35 C13 3.3315 no . 1_545
H35 H9 3.3068 no . 3_465
H35 H29 3.2393 no . 3_565
H35 H42B 2.8543 no . 1_545
H35 H42C 3.5387 no . .
H36 N1 3.3586 no . 1_545
H36 N9 3.5102 no . 1_545
H36 C12 3.5119 no . 1_545
H36 C28 3.1227 no . 3_565
H36 C29 3.5956 no . 3_565
H36 C42 3.4814 no . 1_545
H36 H12 2.6179 no . 1_545
H36 H28 2.7715 no . 3_565
H36 H42A 3.5550 no . 1_545
H36 H42B 2.9271 no . 1_545
H38 O4 3.2025 no . 4_665
H38 C41 3.5379 no . .
H38 H6 3.5852 no . 2_655
H38 H20A 3.4617 no . 4_665
H38 H20B 3.1700 no . 4_665
H38 H31 3.2763 no . 4_665
H38 H41B 2.7635 no . .
H39 O1 3.4045 no . 4_665
H39 O4 2.6294 no . 4_665
H39 C20 3.4206 no . 4_665
H39 C45 3.5018 no . 4_665
H39 C46 3.5841 no . 4_665
H39 H20A 3.0793 no . 4_665
H39 H20B 3.2756 no . 4_665
H39 H41B 3.0310 no . .
H39 H42C 3.5717 no . .
H39 H45B 2.6544 no . 4_665
H40A Cl2 3.0375 no . 4_665
H40A O3 3.5110 no . 1_545
H40A H19 2.8792 no . 2_645
H40A H31 3.5882 no . 4_665
H40A H41A 2.9201 no . 1_545
H40B Cl2 3.3038 no . 4_665
H40B O3 2.9617 no . .
H40B C43 3.3068 no . .
H40B H5 2.9358 no . 2_655
H40B H41B 3.5613 no . .
H40C Cl2 3.4061 no . 4_665
H40C O3 3.4387 no . .
H40C C45 3.5725 no . 2_655
H40C H11 2.9511 no . 1_545
H40C H19 3.5550 no . 2_645
H40C H26 3.1387 no . 3_565
H40C H45A 3.4016 no . 2_655
H40C H45C 2.9774 no . 2_655
H41A O2 3.5023 no . 1_565
H41A C5 3.3272 no . 2_655
H41A C6 3.4386 no . 2_655
H41A C37 3.3606 no . 1_565
H41A C38 3.5487 no . 1_565
H41A H5 2.8635 no . 2_655
H41A H6 3.1005 no . 2_655
H41A H19 3.4728 no . 2_655
H41A H20B 2.7438 no . 4_675
H41A H40A 2.9201 no . 1_565
H41B O4 2.9651 no . 4_665
H41B C38 2.9475 no . .
H41B C39 3.0907 no . .
H41B H5 3.3794 no . 2_655
H41B H6 2.9960 no . 2_655
H41B H20B 3.1391 no . 4_675
H41B H38 2.7635 no . .
H41B H39 3.0310 no . .
H41B H40B 3.5613 no . .
H41C Cl1 3.3336 no . 3_475
H41C O1 3.5123 no . 4_675
H41C C20 3.4824 no . 4_675
H41C C34 3.4575 no . 1_565
H41C C35 3.3631 no . 1_565
H41C C36 3.2526 no . 1_565
H41C C37 3.1916 no . 1_565
H41C C38 3.2774 no . 1_565
H41C C39 3.4108 no . 1_565
H41C H20B 2.6978 no . 4_675
H42A N1 3.0525 no . .
H42A N8 3.5021 no . .
H42A C2 3.5760 no . .
H42A C13 3.5242 no . .
H42A C28 3.2796 no . 3_565
H42A H12 3.5835 no . .
H42A H28 2.4718 no . 3_565
H42A H29 3.5392 no . 3_565
H42A H36 3.5550 no . 1_565
H42B Cl1 3.5298 no . 3_475
H42B N4 3.0534 no . .
H42B C13 3.4017 no . .
H42B C35 2.9474 no . 1_565
H42B C36 2.9828 no . 1_565
H42B H9 3.3733 no . 3_475
H42B H35 2.8543 no . 1_565
H42B H36 2.9271 no . 1_565
H42C Cl1 3.3733 no . 3_475
H42C N8 3.1085 no . .
H42C C33 3.1892 no . .
H42C C34 2.9927 no . .
H42C C35 3.1020 no . .
H42C C36 3.3464 no . .
H42C C37 3.4312 no . .
H42C C38 3.3292 no . .
H42C C39 3.1160 no . .
H42C H28 3.4164 no . 3_565
H42C H35 3.5387 no . .
H42C H39 3.5717 no . .
H43 O2 3.5783 no . .
H43 N6 3.3942 no . 3_565
H43 N7 2.6704 no . 3_565
H43 C12 3.1644 no . .
H43 C26 3.4632 no . 3_565
H43 H12 2.8140 no . .
H43 H26 2.9080 no . 3_565
H43 H28 2.9741 no . 3_565
H44A N4 3.5238 no . 1_545
H44A N5 3.0210 no . .
H44A N8 3.5015 no . .
H44A C8 3.5324 no . 3_465
H44A C22 3.5368 no . .
H44A C33 3.3735 no . .
H44A H8 2.6977 no . 3_465
H44B Cl2 3.1592 no . 3_565
H44B N8 3.0134 no . .
H44B C15 3.0411 no . .
H44B C16 3.2334 no . .
H44B C33 3.4132 no . .
H44B H15 2.8365 no . .
H44B H16 3.1854 no . .
H44B H29 3.4864 no . 3_565
H44C Cl2 3.2449 no . 3_565
H44C N4 3.0094 no . 1_545
H44C C13 3.2566 no . 1_545
H44C C14 3.2419 no . 1_545
H44C C15 3.0302 no . 1_545
H44C C16 3.1547 no . 1_545
H44C C17 3.4660 no . 1_545
H44C C19 3.5574 no . 1_545
H44C H8 3.4452 no . 3_465
H44C H15 3.3534 no . 1_545
H44C H16 3.5358 no . 1_545
H45A O1 3.4443 no . .
H45A C14 3.5897 no . .
H45A C15 3.2836 no . .
H45A C16 2.9397 no . .
H45A C17 2.8892 no . .
H45A C18 3.1898 no . .
H45A C19 3.5133 no . .
H45A H16 3.2881 no . .
H45A H20A 3.5124 no . .
H45A H25 3.2041 no . 4_664
H45A H40C 3.4016 no . 2_654
H45B Cl1 3.4538 no . 2_644
H45B C25 3.4020 no . 4_664
H45B C39 3.5636 no . 4_664
H45B H18 3.5040 no . 1_545
H45B H20A 3.5844 no . .
H45B H25 3.0240 no . 4_664
H45B H39 2.6544 no . 4_664
H45C Cl2 3.4049 no . 3_565
H45C C17 3.3857 no . 1_545
H45C C18 2.8971 no . 1_545
H45C C19 3.1899 no . 1_545
H45C H18 2.9219 no . 1_545
H45C H19 3.4096 no . 1_545
H45C H40C 2.9774 no . 2_654
H46 N2 3.2659 no . 3_465
H46 N3 2.6657 no . 3_465
H46 C6 3.2211 no . 3_465
H46 C32 3.1297 no . .
H46 H6 2.6321 no . 3_465
H46 H8 3.2529 no . 3_465
H46 H20A 3.4435 no . .
H46 H20C 3.0204 no . 1_545
H46 H32 2.7810 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
#==============================================================================
