#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/18/7121818.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_7121818
loop_
_publ_author_name
'Tam, Teck Lip Dexter'
'Ng, Chee Koon'
'Lu, Xuefeng'
'Lim, Zheng Long'
'Wu, Jishan'
_publ_section_title
;
 Anion-π interactions of highly π-acidic dipyridinium-naphthalene
 diimide salts.
;
_journal_issue                   53
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7374
_journal_page_last               7377
_journal_paper_doi               10.1039/c8cc03941k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C44 H58 Cl2 N4 O6'
_chemical_formula_weight         809.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                96.993(2)
_cell_angle_beta                 98.728(2)
_cell_angle_gamma                98.758(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9255(5)
_cell_length_b                   9.2590(6)
_cell_length_c                   15.1784(9)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.01
_cell_measurement_theta_min      5.33
_cell_volume                     1076.06(12)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14083
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.365
_diffrn_reflns_theta_min         4.887
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+1.2358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3907
_reflns_number_total             4071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03941k2.cif
_cod_data_source_block           I118
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121817--7121820.cif.
;
_cod_database_code               7121818
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C14 C 0.1033(6) 0.1329(7) 0.8967(3) 0.0385(7) Uani 0.526(3) 1 d D U P A 1
H14 H 0.0515 0.0258 0.8893 0.046 Uiso 0.526(3) 1 calc R U P A 1
C15 C 0.2000(7) 0.1342(6) 0.9911(3) 0.0387(7) Uani 0.526(3) 1 d D U P A 1
H15A H 0.2308 0.0350 0.9941 0.046 Uiso 0.526(3) 1 calc R U P A 1
H15B H 0.1177 0.1474 1.0332 0.046 Uiso 0.526(3) 1 calc R U P A 1
C16 C 0.3665(8) 0.2493(10) 1.0277(4) 0.0417(8) Uani 0.526(3) 1 d D U P A 1
H16A H 0.3372 0.3497 1.0308 0.050 Uiso 0.526(3) 1 calc R U P A 1
H16B H 0.4494 0.2413 0.9854 0.050 Uiso 0.526(3) 1 calc R U P A 1
C17 C 0.4548(9) 0.2276(7) 1.1229(4) 0.0420(8) Uani 0.526(3) 1 d D U P A 1
H17A H 0.3795 0.2547 1.1664 0.050 Uiso 0.526(3) 1 calc R U P A 1
H17B H 0.4587 0.1211 1.1220 0.050 Uiso 0.526(3) 1 calc R U P A 1
C18 C 0.6377(10) 0.3134(8) 1.1589(5) 0.0458(12) Uani 0.526(3) 1 d D U P A 1
H18A H 0.6704 0.3038 1.2225 0.069 Uiso 0.526(3) 1 calc R U P A 1
H18B H 0.6405 0.4180 1.1529 0.069 Uiso 0.526(3) 1 calc R U P A 1
H18C H 0.7194 0.2736 1.1242 0.069 Uiso 0.526(3) 1 calc R U P A 1
C19 C -0.0663(6) 0.1793(6) 0.8705(3) 0.0402(7) Uani 0.526(3) 1 d D U P A 1
H19A H -0.1508 0.0862 0.8510 0.048 Uiso 0.526(3) 1 calc R U P A 1
H19B H -0.0564 0.2249 0.8154 0.048 Uiso 0.526(3) 1 calc R U P A 1
C20 C -0.1547(8) 0.2781(7) 0.9262(4) 0.0442(10) Uani 0.526(3) 1 d D U P A 1
H20A H -0.2805 0.2458 0.9103 0.066 Uiso 0.526(3) 1 calc R U P A 1
H20B H -0.1246 0.3799 0.9147 0.066 Uiso 0.526(3) 1 calc R U P A 1
H20C H -0.1170 0.2734 0.9902 0.066 Uiso 0.526(3) 1 calc R U P A 1
C14X C 0.1466(7) 0.2158(7) 0.8932(3) 0.0384(7) Uani 0.474(3) 1 d D U P A 2
H14X H 0.2293 0.3052 0.8867 0.046 Uiso 0.474(3) 1 calc R U P A 2
C15X C 0.2076(7) 0.2234(8) 0.9895(3) 0.0393(7) Uani 0.474(3) 1 d D U P A 2
H15C H 0.1480 0.2932 1.0226 0.047 Uiso 0.474(3) 1 calc R U P A 2
H15D H 0.1733 0.1248 1.0067 0.047 Uiso 0.474(3) 1 calc R U P A 2
C16X C 0.3913(8) 0.2687(11) 1.0181(4) 0.0409(8) Uani 0.474(3) 1 d D U P A 2
H16C H 0.4243 0.3691 1.0031 0.049 Uiso 0.474(3) 1 calc R U P A 2
H16D H 0.4505 0.2017 0.9826 0.049 Uiso 0.474(3) 1 calc R U P A 2
C17X C 0.4560(10) 0.2710(9) 1.1122(5) 0.0448(9) Uani 0.474(3) 1 d D U P A 2
H17C H 0.3741 0.3119 1.1474 0.054 Uiso 0.474(3) 1 calc R U P A 2
H17D H 0.4549 0.1676 1.1231 0.054 Uiso 0.474(3) 1 calc R U P A 2
C18X C 0.6247(12) 0.3523(9) 1.1467(6) 0.0477(12) Uani 0.474(3) 1 d D U P A 2
H18D H 0.6544 0.3458 1.2110 0.072 Uiso 0.474(3) 1 calc R U P A 2
H18E H 0.7086 0.3112 1.1143 0.072 Uiso 0.474(3) 1 calc R U P A 2
H18F H 0.6275 0.4560 1.1386 0.072 Uiso 0.474(3) 1 calc R U P A 2
C19X C 0.0160(7) 0.2761(7) 0.8832(4) 0.0405(7) Uani 0.474(3) 1 d D U P A 2
H19C H -0.0608 0.2164 0.8293 0.049 Uiso 0.474(3) 1 calc R U P A 2
H19D H 0.0572 0.3723 0.8646 0.049 Uiso 0.474(3) 1 calc R U P A 2
C20X C -0.0978(9) 0.3084(9) 0.9445(5) 0.0451(10) Uani 0.474(3) 1 d D U P A 2
H20D H -0.1883 0.3566 0.9152 0.068 Uiso 0.474(3) 1 calc R U P A 2
H20E H -0.1514 0.2163 0.9623 0.068 Uiso 0.474(3) 1 calc R U P A 2
H20F H -0.0318 0.3743 0.9981 0.068 Uiso 0.474(3) 1 calc R U P A 2
Cl1 Cl 0.27879(7) 0.68328(6) 0.53225(4) 0.02741(19) Uani 1 1 d . . . . .
O1 O 0.2818(2) 0.30823(19) 0.71800(11) 0.0335(4) Uani 1 1 d . . . . .
O2 O -0.0029(3) -0.1371(2) 0.75424(12) 0.0438(5) Uani 1 1 d . . . . .
O3 O 0.2471(3) 0.8556(2) 0.36499(15) 0.0447(5) Uani 1 1 d D . . . .
H3O H 0.255(5) 0.809(4) 0.4126(16) 0.054 Uiso 1 1 d D U . . .
N1 N 0.1634(3) 0.3420(2) 0.38540(13) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.1475(3) 0.0814(2) 0.73525(13) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.0164(3) 0.0913(2) 0.39707(15) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.1144(3) 0.2263(2) 0.43804(15) 0.0236(5) Uani 1 1 d . . . . .
C3 C 0.1706(3) 0.2591(2) 0.53082(15) 0.0243(5) Uani 1 1 d . . . . .
H3 H 0.2370 0.3531 0.5566 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1293(3) 0.1546(2) 0.58500(15) 0.0226(5) Uani 1 1 d . . . . .
C5 C 0.0281(3) 0.0152(2) 0.54695(15) 0.0223(5) Uani 1 1 d . . . . .
C6 C 0.0410(3) 0.4125(3) 0.34696(17) 0.0299(5) Uani 1 1 d . . . . .
H6 H -0.0752 0.3904 0.3567 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0866(4) 0.5166(3) 0.29353(18) 0.0351(6) Uani 1 1 d . . . . .
H7 H 0.0014 0.5660 0.2652 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2564(4) 0.5491(3) 0.28116(17) 0.0356(6) Uani 1 1 d . . . . .
H8 H 0.2882 0.6198 0.2435 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3803(3) 0.4783(3) 0.32383(17) 0.0323(5) Uani 1 1 d . . . . .
H9 H 0.4980 0.5014 0.3167 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3313(3) 0.3743(3) 0.37658(16) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.4150 0.3254 0.4066 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1924(3) 0.1898(3) 0.68319(16) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.0390(3) -0.0543(3) 0.70207(16) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.2230(3) 0.1087(3) 0.83227(16) 0.0309(5) Uani 1 1 d D . . . .
H13A H 0.3161 0.1964 0.8429 0.037 Uiso 0.526(3) 1 calc R U P A 1
H13B H 0.2781 0.0233 0.8465 0.037 Uiso 0.526(3) 1 calc R U P A 1
H13C H 0.3485 0.1467 0.8383 0.037 Uiso 0.474(3) 1 calc R U P A 2
H13D H 0.2112 0.0126 0.8552 0.037 Uiso 0.474(3) 1 calc R U P A 2
C21 C 0.4097(4) 0.9496(4) 0.3776(2) 0.0462(7) Uani 1 1 d . . . . .
H21A H 0.5035 0.8941 0.3955 0.055 Uiso 1 1 calc R U . . .
H21B H 0.4157 1.0328 0.4262 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4329(5) 1.0077(4) 0.2917(2) 0.0552(8) Uani 1 1 d . . . . .
H22A H 0.5422 1.0778 0.3014 0.083 Uiso 1 1 calc R U . . .
H22B H 0.3363 1.0579 0.2725 0.083 Uiso 1 1 calc R U . . .
H22C H 0.4353 0.9256 0.2449 0.083 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C13 C14 C19 122.8(4) . .
C13 C14 C15 108.3(3) . .
C19 C14 C15 127.8(4) . .
C13 C14 H14 93.6 . .
C19 C14 H14 93.6 . .
C15 C14 H14 93.6 . .
C14 C15 C16 119.5(4) . .
C14 C15 H15A 107.4 . .
C16 C15 H15A 107.4 . .
C14 C15 H15B 107.4 . .
C16 C15 H15B 107.4 . .
H15A C15 H15B 107.0 . .
C15 C16 C17 112.4(5) . .
C15 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
C15 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 117.6(5) . .
C18 C17 H17A 107.9 . .
C16 C17 H17A 107.9 . .
C18 C17 H17B 107.9 . .
C16 C17 H17B 107.9 . .
H17A C17 H17B 107.2 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 C20 127.9(5) . .
C14 C19 H19A 105.3 . .
C20 C19 H19A 105.3 . .
C14 C19 H19B 105.3 . .
C20 C19 H19B 105.3 . .
H19A C19 H19B 106.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19X C14X C15X 108.3(5) . .
C19X C14X C13 134.4(5) . .
C15X C14X C13 115.1(4) . .
C19X C14X H14X 94.8 . .
C15X C14X H14X 94.8 . .
C13 C14X H14X 94.8 . .
C16X C15X C14X 115.1(5) . .
C16X C15X H15C 108.5 . .
C14X C15X H15C 108.5 . .
C16X C15X H15D 108.5 . .
C14X C15X H15D 108.5 . .
H15C C15X H15D 107.5 . .
C15X C16X C17X 116.2(6) . .
C15X C16X H16C 108.2 . .
C17X C16X H16C 108.2 . .
C15X C16X H16D 108.2 . .
C17X C16X H16D 108.2 . .
H16C C16X H16D 107.4 . .
C18X C17X C16X 116.9(6) . .
C18X C17X H17C 108.1 . .
C16X C17X H17C 108.1 . .
C18X C17X H17D 108.1 . .
C16X C17X H17D 108.1 . .
H17C C17X H17D 107.3 . .
C17X C18X H18D 109.5 . .
C17X C18X H18E 109.5 . .
H18D C18X H18E 109.5 . .
C17X C18X H18F 109.5 . .
H18D C18X H18F 109.5 . .
H18E C18X H18F 109.5 . .
C14X C19X C20X 130.2(6) . .
C14X C19X H19C 104.7 . .
C20X C19X H19C 104.7 . .
C14X C19X H19D 104.7 . .
C20X C19X H19D 104.7 . .
H19C C19X H19D 105.7 . .
C19X C20X H20D 109.5 . .
C19X C20X H20E 109.5 . .
H20D C20X H20E 109.5 . .
C19X C20X H20F 109.5 . .
H20D C20X H20F 109.5 . .
H20E C20X H20F 109.5 . .
C21 O3 H3O 104(2) . .
C10 N1 C6 122.4(2) . .
C10 N1 C2 118.12(19) . .
C6 N1 C2 119.4(2) . .
C11 N2 C12 124.67(19) . .
C11 N2 C13 118.03(19) . .
C12 N2 C13 117.28(19) . .
C2 C1 C5 117.8(2) . 2_556
C2 C1 C12 122.6(2) . 2_556
C5 C1 C12 119.6(2) 2_556 2_556
C1 C2 C3 122.5(2) . .
C1 C2 N1 121.1(2) . .
C3 C2 N1 116.4(2) . .
C4 C3 C2 119.6(2) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.4(2) . .
C3 C4 C11 119.1(2) . .
C5 C4 C11 120.5(2) . .
C5 C5 C4 119.0(3) 2_556 .
C5 C5 C1 120.7(3) 2_556 2_556
C4 C5 C1 120.3(2) . 2_556
N1 C6 C7 119.1(2) . .
N1 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C6 C7 C8 119.8(2) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C9 119.8(2) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 119.3(2) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N1 C10 C9 119.5(2) . .
N1 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
O1 C11 N2 120.7(2) . .
O1 C11 C4 122.2(2) . .
N2 C11 C4 117.2(2) . .
O2 C12 N2 119.6(2) . .
O2 C12 C1 123.0(2) . 2_556
N2 C12 C1 117.4(2) . 2_556
N2 C13 C14 117.1(2) . .
N2 C13 C14X 117.1(3) . .
N2 C13 H13A 108.0 . .
C14 C13 H13A 108.0 . .
N2 C13 H13B 108.0 . .
C14 C13 H13B 108.0 . .
H13A C13 H13B 107.3 . .
N2 C13 H13C 108.0 . .
C14X C13 H13C 108.0 . .
N2 C13 H13D 108.0 . .
C14X C13 H13D 108.0 . .
H13C C13 H13D 107.3 . .
O3 C21 C22 109.4(3) . .
O3 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
O3 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C14 C13 1.483(5) .
C14 C19 1.485(5) .
C14 C15 1.516(5) .
C14 H14 1.0000 .
C15 C16 1.546(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.557(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.528(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.494(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C14X C19X 1.247(5) .
C14X C15X 1.458(5) .
C14X C13 1.528(5) .
C14X H14X 1.0000 .
C15X C16X 1.436(6) .
C15X H15C 0.9900 .
C15X H15D 0.9900 .
C16X C17X 1.439(6) .
C16X H16C 0.9900 .
C16X H16D 0.9900 .
C17X C18X 1.419(6) .
C17X H17C 0.9900 .
C17X H17D 0.9900 .
C18X H18D 0.9800 .
C18X H18E 0.9800 .
C18X H18F 0.9800 .
C19X C20X 1.428(6) .
C19X H19C 0.9900 .
C19X H19D 0.9900 .
C20X H20D 0.9800 .
C20X H20E 0.9800 .
C20X H20F 0.9800 .
O1 C11 1.222(3) .
O2 C12 1.215(3) .
O3 C21 1.413(4) .
O3 H3O 0.883(10) .
N1 C10 1.349(3) .
N1 C6 1.350(3) .
N1 C2 1.453(3) .
N2 C11 1.389(3) .
N2 C12 1.399(3) .
N2 C13 1.479(3) .
C1 C2 1.386(3) .
C1 C5 1.418(3) 2_556
C1 C12 1.484(3) 2_556
C2 C3 1.392(3) .
C3 C4 1.378(3) .
C3 H3 0.9500 .
C4 C5 1.415(3) .
C4 C11 1.478(3) .
C5 C5 1.407(4) 2_556
C5 C1 1.418(3) 2_556
C6 C7 1.375(4) .
C6 H6 0.9500 .
C7 C8 1.380(4) .
C7 H7 0.9500 .
C8 C9 1.386(4) .
C8 H8 0.9500 .
C9 C10 1.374(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C12 C1 1.484(3) 2_556
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 H13C 0.9900 .
C13 H13D 0.9900 .
C21 C22 1.496(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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
O3 H3O Cl1 0.883(10) 2.274(11) 3.157(2) 178(3)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
C13 C14 C15 C16 59.1(7) . .
C19 C14 C15 C16 -108.4(8) . .
C14 C15 C16 C17 -176.2(6) . .
C15 C16 C17 C18 168.3(6) . .
C13 C14 C19 C20 -145.5(6) . .
C15 C14 C19 C20 20.4(10) . .
C19X C14X C15X C16X -134.4(8) . .
C13 C14X C15X C16X 59.8(9) . .
C14X C15X C16X C17X -177.4(7) . .
C15X C16X C17X C18X -163.1(8) . .
C15X C14X C19X C20X -19.0(10) . .
C13 C14X C19X C20X 142.8(7) . .
C5 C1 C2 C3 0.6(3) 2_556 .
C12 C1 C2 C3 -178.0(2) 2_556 .
C5 C1 C2 N1 -179.18(19) 2_556 .
C12 C1 C2 N1 2.2(3) 2_556 .
C10 N1 C2 C1 -109.3(3) . .
C6 N1 C2 C1 70.3(3) . .
C10 N1 C2 C3 70.9(3) . .
C6 N1 C2 C3 -109.4(2) . .
C1 C2 C3 C4 0.4(4) . .
N1 C2 C3 C4 -179.87(19) . .
C2 C3 C4 C5 -1.0(3) . .
C2 C3 C4 C11 178.9(2) . .
C3 C4 C5 C5 0.6(4) . 2_556
C11 C4 C5 C5 -179.3(2) . 2_556
C3 C4 C5 C1 -179.0(2) . 2_556
C11 C4 C5 C1 1.1(3) . 2_556
C10 N1 C6 C7 2.9(3) . .
C2 N1 C6 C7 -176.8(2) . .
N1 C6 C7 C8 -1.0(4) . .
C6 C7 C8 C9 -1.0(4) . .
C7 C8 C9 C10 1.3(4) . .
C6 N1 C10 C9 -2.6(3) . .
C2 N1 C10 C9 177.0(2) . .
C8 C9 C10 N1 0.5(4) . .
C12 N2 C11 O1 176.7(2) . .
C13 N2 C11 O1 -5.1(3) . .
C12 N2 C11 C4 -4.0(3) . .
C13 N2 C11 C4 174.2(2) . .
C3 C4 C11 O1 -0.8(3) . .
C5 C4 C11 O1 179.0(2) . .
C3 C4 C11 N2 179.9(2) . .
C5 C4 C11 N2 -0.3(3) . .
C11 N2 C12 O2 -174.5(2) . .
C13 N2 C12 O2 7.3(4) . .
C11 N2 C12 C1 6.9(3) . 2_556
C13 N2 C12 C1 -171.3(2) . 2_556
C11 N2 C13 C14 110.9(3) . .
C12 N2 C13 C14 -70.8(4) . .
C11 N2 C13 C14X 76.1(4) . .
C12 N2 C13 C14X -105.6(4) . .
C19 C14 C13 N2 -20.6(6) . .
C15 C14 C13 N2 171.1(3) . .
C19X C14X C13 N2 10.8(9) . .
C15X C14X C13 N2 171.7(4) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188767
