#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/35/1503544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1503544
loop_
_publ_author_name
'Wu, Biao'
'Jia, Chuandong'
'Wang, Xiaolei'
'Li, Shaoguang'
'Huang, Xiaojuan'
'Yang, Xiao-Juan'
_publ_section_title
;
 Chloride coordination by oligoureas: from mononuclear crescents to
 dinuclear foldamers.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              684
_journal_page_last               687
_journal_paper_doi               10.1021/ol2031153
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C43 H58 Cl N9 O7'
_chemical_formula_weight         848.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4563(17)
_cell_length_b                   16.559(2)
_cell_length_c                   20.379(3)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.29
_cell_volume                     4507.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0903P)²+0.9600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                3792
_reflns_number_total             7929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2031153_si_002.cif
_cod_data_source_block           L3uCla
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4507.8(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1503544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cl1 Cl 0.66383(8) 0.56383(8) 0.22478(5) 0.0817(4) Uani 1 1 d .
O1 O 0.2919(3) 0.8637(2) 0.36426(19) 0.1003(11) Uani 1 1 d .
O2 O 0.1841(3) 0.8891(2) 0.27969(18) 0.0951(11) Uani 1 1 d .
O3 O 0.4273(2) 0.6958(2) 0.04418(15) 0.0890(10) Uani 1 1 d .
O4 O 0.8608(2) 0.6049(2) 0.03901(16) 0.0964(11) Uani 1 1 d .
O5 O 0.9862(2) 0.5244(2) 0.37162(16) 0.0959(11) Uani 1 1 d .
O6 O 0.7376(4) 0.3680(3) 0.6225(2) 0.157(2) Uani 1 1 d .
O7 O 0.5869(4) 0.3799(3) 0.5756(2) 0.1418(17) Uani 1 1 d .
N1 N 0.2604(3) 0.8562(2) 0.3054(2) 0.0739(10) Uani 1 1 d .
N2 N 0.4950(2) 0.6759(2) 0.15119(16) 0.0660(9) Uani 1 1 d .
H2 H 0.5428 0.6509 0.1746 0.079 Uiso 1 1 calc R
N3 N 0.5706(2) 0.6219(2) 0.06796(16) 0.0630(9) Uani 1 1 d .
H3 H 0.6175 0.6133 0.0998 0.076 Uiso 1 1 calc R
N4 N 0.7350(2) 0.52572(19) 0.06405(16) 0.0621(9) Uani 1 1 d .
H4 H 0.7149 0.4945 0.0935 0.074 Uiso 1 1 calc R
N5 N 0.8783(2) 0.53423(19) 0.13639(15) 0.0609(9) Uani 1 1 d .
H5 H 0.8493 0.4987 0.1583 0.073 Uiso 1 1 calc R
N6 N 0.9062(2) 0.5582(2) 0.26964(16) 0.0625(9) Uani 1 1 d .
H6 H 0.8477 0.5664 0.2486 0.075 Uiso 1 1 calc R
N7 N 0.8152(3) 0.5197(2) 0.35075(16) 0.0677(10) Uani 1 1 d .
H7 H 0.7667 0.5319 0.3209 0.081 Uiso 1 1 calc R
N8 N 0.6771(5) 0.3884(3) 0.5767(2) 0.1092(16) Uani 1 1 d .
N9 N 0.1545(3) 0.3134(2) 0.1865(2) 0.0769(11) Uani 1 1 d .
C1 C 0.3182(3) 0.8071(2) 0.2644(2) 0.0604(11) Uani 1 1 d .
C2 C 0.2942(3) 0.8083(2) 0.1970(2) 0.0661(12) Uani 1 1 d .
H2A H 0.2397 0.8384 0.1782 0.079 Uiso 1 1 calc R
C3 C 0.3505(3) 0.7651(2) 0.1573(2) 0.0634(11) Uani 1 1 d .
H3A H 0.3347 0.7661 0.1116 0.076 Uiso 1 1 calc R
C4 C 0.4315(3) 0.7196(2) 0.1862(2) 0.0559(10) Uani 1 1 d .
C5 C 0.4514(3) 0.7167(2) 0.2550(2) 0.0665(12) Uani 1 1 d .
H5A H 0.5031 0.6842 0.2745 0.080 Uiso 1 1 calc R
C6 C 0.3958(3) 0.7609(2) 0.2943(2) 0.0661(11) Uani 1 1 d .
H6A H 0.4103 0.7597 0.3401 0.079 Uiso 1 1 calc R
C7 C 0.4917(3) 0.6672(2) 0.0837(2) 0.0631(11) Uani 1 1 d .
C8 C 0.5853(3) 0.5878(2) 0.00713(19) 0.0532(10) Uani 1 1 d .
C9 C 0.5185(3) 0.5982(3) -0.0498(2) 0.0665(11) Uani 1 1 d .
H9 H 0.4625 0.6310 -0.0493 0.080 Uiso 1 1 calc R
C10 C 0.5366(3) 0.5591(3) -0.1072(2) 0.0733(13) Uani 1 1 d .
H10 H 0.4917 0.5652 -0.1453 0.088 Uiso 1 1 calc R
C11 C 0.6200(4) 0.5111(3) -0.1090(2) 0.0735(12) Uani 1 1 d .
H11 H 0.6316 0.4853 -0.1479 0.088 Uiso 1 1 calc R
C12 C 0.6855(3) 0.5019(2) -0.0525(2) 0.0661(11) Uani 1 1 d .
H12 H 0.7419 0.4697 -0.0532 0.079 Uiso 1 1 calc R
C13 C 0.6687(3) 0.5395(2) 0.0050(2) 0.0551(10) Uani 1 1 d .
C14 C 0.8274(3) 0.5584(2) 0.0768(2) 0.0597(10) Uani 1 1 d .
C15 C 0.9720(3) 0.5614(2) 0.1649(2) 0.0560(10) Uani 1 1 d .
C16 C 1.0501(3) 0.5787(2) 0.1283(2) 0.0672(12) Uani 1 1 d .
H16 H 1.0404 0.5725 0.0826 0.081 Uiso 1 1 calc R
C17 C 1.1418(3) 0.6048(2) 0.1583(2) 0.0704(12) Uani 1 1 d .
H17 H 1.1928 0.6168 0.1329 0.084 Uiso 1 1 calc R
C18 C 1.1578(3) 0.6132(2) 0.2257(2) 0.0702(12) Uani 1 1 d .
H18 H 1.2199 0.6304 0.2460 0.084 Uiso 1 1 calc R
C19 C 1.0815(3) 0.5961(2) 0.2637(2) 0.0632(11) Uani 1 1 d .
H19 H 1.0929 0.6013 0.3095 0.076 Uiso 1 1 calc R
C20 C 0.9886(3) 0.5715(2) 0.2339(2) 0.0558(10) Uani 1 1 d .
C21 C 0.9094(3) 0.5336(2) 0.3342(2) 0.0612(11) Uani 1 1 d .
C22 C 0.7871(3) 0.4886(2) 0.4094(2) 0.0619(11) Uani 1 1 d .
C23 C 0.8509(3) 0.4749(3) 0.4665(2) 0.0808(14) Uani 1 1 d .
H23 H 0.9186 0.4873 0.4680 0.097 Uiso 1 1 calc R
C24 C 0.8152(4) 0.4429(3) 0.5213(2) 0.0894(15) Uani 1 1 d .
H24 H 0.8586 0.4333 0.5596 0.107 Uiso 1 1 calc R
C25 C 0.7156(4) 0.4254(3) 0.5193(2) 0.0776(13) Uani 1 1 d .
C26 C 0.6493(4) 0.4401(3) 0.4640(2) 0.0798(13) Uani 1 1 d .
H26 H 0.5815 0.4286 0.4634 0.096 Uiso 1 1 calc R
C27 C 0.6855(3) 0.4724(3) 0.4093(2) 0.0737(13) Uani 1 1 d .
H27 H 0.6413 0.4835 0.3716 0.088 Uiso 1 1 calc R
C28 C 0.1066(4) 0.2779(3) 0.2442(2) 0.0846(14) Uani 1 1 d .
H28A H 0.0587 0.2370 0.2272 0.102 Uiso 1 1 calc R
H28B H 0.1583 0.2513 0.2739 0.102 Uiso 1 1 calc R
C29 C 0.0540(5) 0.3382(3) 0.2834(3) 0.1086(18) Uani 1 1 d .
H29A H -0.0035 0.3599 0.2557 0.130 Uiso 1 1 calc R
H29B H 0.0991 0.3825 0.2966 0.130 Uiso 1 1 calc R
C30 C 0.0191(6) 0.3000(4) 0.3450(4) 0.147(3) Uani 1 1 d .
H30A H -0.0440 0.3249 0.3520 0.177 Uiso 1 1 calc R
H30B H 0.0057 0.2433 0.3356 0.177 Uiso 1 1 calc R
C31 C 0.0782(10) 0.3043(6) 0.4001(4) 0.277(7) Uani 1 1 d .
H31A H 0.1201 0.2573 0.4049 0.415 Uiso 1 1 calc R
H31B H 0.0391 0.3073 0.4364 0.415 Uiso 1 1 calc R
H31C H 0.1193 0.3517 0.3998 0.415 Uiso 1 1 calc R
C32 C 0.0767(4) 0.3503(3) 0.1355(3) 0.0884(15) Uani 1 1 d .
H32A H 0.0438 0.3937 0.1565 0.106 Uiso 1 1 calc R
H32B H 0.1110 0.3743 0.1011 0.106 Uiso 1 1 calc R
C33 C -0.0029(4) 0.2939(3) 0.1033(3) 0.0982(16) Uani 1 1 d .
H33A H -0.0411 0.2723 0.1367 0.118 Uiso 1 1 calc R
H33B H 0.0288 0.2490 0.0833 0.118 Uiso 1 1 calc R
C34 C -0.0729(4) 0.3366(4) 0.0508(3) 0.1119(19) Uani 1 1 d .
H34A H -0.1038 0.3814 0.0714 0.134 Uiso 1 1 calc R
H34B H -0.0335 0.3590 0.0184 0.134 Uiso 1 1 calc R
C35 C -0.1545(5) 0.2850(4) 0.0153(3) 0.142(2) Uani 1 1 d .
H35A H -0.1254 0.2451 -0.0107 0.214 Uiso 1 1 calc R
H35B H -0.1994 0.3184 -0.0132 0.214 Uiso 1 1 calc R
H35C H -0.1908 0.2588 0.0470 0.214 Uiso 1 1 calc R
C36 C 0.2089(4) 0.2443(3) 0.1566(3) 0.0855(14) Uani 1 1 d .
H36A H 0.2577 0.2222 0.1908 0.103 Uiso 1 1 calc R
H36B H 0.1606 0.2020 0.1436 0.103 Uiso 1 1 calc R
C37 C 0.2624(4) 0.2649(3) 0.0974(3) 0.1103(19) Uani 1 1 d .
H37A H 0.2162 0.2911 0.0638 0.132 Uiso 1 1 calc R
H37B H 0.3169 0.3021 0.1107 0.132 Uiso 1 1 calc R
C38 C 0.3030(5) 0.1889(4) 0.0695(4) 0.136(2) Uani 1 1 d .
H38A H 0.3510 0.1652 0.1035 0.163 Uiso 1 1 calc R
H38B H 0.2482 0.1509 0.0605 0.163 Uiso 1 1 calc R
C39 C 0.3504(6) 0.1973(4) 0.0109(4) 0.166(3) Uani 1 1 d .
H39A H 0.3092 0.2297 -0.0206 0.249 Uiso 1 1 calc R
H39B H 0.3595 0.1449 -0.0077 0.249 Uiso 1 1 calc R
H39C H 0.4144 0.2228 0.0214 0.249 Uiso 1 1 calc R
C40 C 0.2256(4) 0.3798(3) 0.2092(3) 0.1005(17) Uani 1 1 d .
H40A H 0.1882 0.4235 0.2262 0.121 Uiso 1 1 calc R
H40B H 0.2550 0.4003 0.1713 0.121 Uiso 1 1 calc R
C41 C 0.3087(5) 0.3556(4) 0.2615(4) 0.137(2) Uani 1 1 d .
H41A H 0.3594 0.3253 0.2421 0.165 Uiso 1 1 calc R
H41B H 0.2829 0.3223 0.2947 0.165 Uiso 1 1 calc R
C42 C 0.3542(7) 0.4360(6) 0.2933(4) 0.199(4) Uani 1 1 d D
H42A H 0.3796 0.4682 0.2592 0.238 Uiso 1 1 calc R
H42B H 0.3014 0.4667 0.3102 0.238 Uiso 1 1 calc R
C43 C 0.4252(8) 0.4245(7) 0.3404(6) 0.260(6) Uani 1 1 d D
H43A H 0.3981 0.4023 0.3780 0.390 Uiso 1 1 calc R
H43B H 0.4574 0.4750 0.3524 0.390 Uiso 1 1 calc R
H43C H 0.4731 0.3875 0.3260 0.390 Uiso 1 1 calc R
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 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 N1 O1 123.0(4)
O2 N1 C1 118.9(4)
O1 N1 C1 118.1(4)
C7 N2 C4 128.6(3)
C7 N3 C8 128.7(3)
C14 N4 C13 124.4(3)
C14 N5 C15 126.8(3)
C21 N6 C20 127.1(3)
C21 N7 C22 128.8(4)
O6 N8 O7 124.0(5)
O6 N8 C25 117.4(5)
O7 N8 C25 118.6(5)
C40 N9 C32 106.2(4)
C40 N9 C28 111.1(4)
C32 N9 C28 111.4(4)
C40 N9 C36 110.8(4)
C32 N9 C36 110.8(4)
C28 N9 C36 106.7(3)
C2 C1 C6 121.7(4)
C2 C1 N1 119.2(4)
C6 C1 N1 119.1(4)
C1 C2 C3 120.1(4)
C2 C3 C4 119.3(4)
N2 C4 C3 124.4(4)
N2 C4 C5 116.5(3)
C3 C4 C5 119.2(4)
C6 C5 C4 121.1(4)
C5 C6 C1 118.4(4)
O3 C7 N3 124.9(4)
O3 C7 N2 124.0(4)
N3 C7 N2 111.1(4)
C13 C8 C9 119.4(4)
C13 C8 N3 117.6(3)
C9 C8 N3 122.9(4)
C10 C9 C8 119.0(4)
C11 C10 C9 121.2(4)
C12 C11 C10 118.9(4)
C13 C12 C11 120.8(4)
C12 C13 C8 120.5(4)
C12 C13 N4 119.8(4)
C8 C13 N4 119.6(4)
O4 C14 N4 122.2(4)
O4 C14 N5 124.2(4)
N4 C14 N5 113.6(4)
C16 C15 N5 123.1(4)
C16 C15 C20 118.3(4)
N5 C15 C20 118.7(4)
C17 C16 C15 121.3(4)
C18 C17 C16 120.1(4)
C17 C18 C19 120.0(4)
C20 C19 C18 120.3(4)
C19 C20 C15 120.0(4)
C19 C20 N6 122.8(4)
C15 C20 N6 117.2(3)
O5 C21 N7 124.5(4)
O5 C21 N6 124.3(4)
N7 C21 N6 111.2(4)
C23 C22 C27 118.7(4)
C23 C22 N7 125.3(4)
C27 C22 N7 116.0(4)
C24 C23 C22 120.4(4)
C25 C24 C23 119.7(4)
C24 C25 C26 121.6(4)
C24 C25 N8 120.2(5)
C26 C25 N8 118.2(5)
C25 C26 C27 118.5(4)
C26 C27 C22 121.1(4)
C29 C28 N9 115.0(4)
C28 C29 C30 111.8(5)
C31 C30 C29 118.0(7)
C33 C32 N9 116.4(4)
C32 C33 C34 111.5(5)
C35 C34 C33 115.5(5)
C37 C36 N9 116.5(4)
C38 C37 C36 109.8(5)
C39 C38 C37 116.9(6)
N9 C40 C41 114.7(4)
C40 C41 C42 106.6(6)
C43 C42 C41 113.6(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 N1 1.230(4)
O2 N1 1.223(4)
O3 C7 1.206(4)
O4 C14 1.213(5)
O5 C21 1.217(4)
O6 N8 1.209(5)
O7 N8 1.219(5)
N1 C1 1.456(5)
N2 C7 1.378(5)
N2 C4 1.381(5)
N3 C7 1.370(5)
N3 C8 1.398(5)
N4 C14 1.352(5)
N4 C13 1.427(5)
N5 C14 1.378(5)
N5 C15 1.398(5)
N6 C21 1.374(5)
N6 C20 1.416(5)
N7 C21 1.371(5)
N7 C22 1.394(5)
N8 C25 1.469(6)
N9 C40 1.495(6)
N9 C32 1.512(6)
N9 C28 1.524(6)
N9 C36 1.525(5)
C1 C2 1.373(5)
C1 C6 1.376(5)
C2 C3 1.375(5)
C3 C4 1.396(5)
C4 C5 1.397(5)
C5 C6 1.372(5)
C8 C13 1.383(5)
C8 C9 1.389(5)
C9 C10 1.386(6)
C10 C11 1.379(6)
C11 C12 1.372(6)
C12 C13 1.370(5)
C15 C16 1.390(5)
C15 C20 1.406(5)
C16 C17 1.379(6)
C17 C18 1.371(6)
C18 C19 1.388(5)
C19 C20 1.384(5)
C22 C23 1.381(5)
C22 C27 1.393(6)
C23 C24 1.374(6)
C24 C25 1.368(6)
C25 C26 1.373(6)
C26 C27 1.377(6)
C28 C29 1.508(7)
C29 C30 1.529(8)
C30 C31 1.297(9)
C32 C33 1.511(7)
C33 C34 1.512(7)
C34 C35 1.506(8)
C36 C37 1.516(7)
C37 C38 1.510(7)
C38 C39 1.428(8)
C40 C41 1.502(8)
C41 C42 1.572(10)
C42 C43 1.284(8)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl1 0.86 2.32 3.168(3) 169.5 .
N3 H3 Cl1 0.86 2.68 3.427(3) 146.5 .
N6 H6 Cl1 0.86 2.46 3.280(3) 158.8 .
N7 H7 Cl1 0.86 2.32 3.163(3) 167.2 .
N4 H4 O1 0.86 2.34 3.097(5) 147.6 2_645
N5 H5 O2 0.86 2.29 3.122(4) 164.1 2_645
