#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/19/7121930.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_7121930
loop_
_publ_author_name
'Mei, Lei'
'Xu, Chao'
'Wu, Qun-Yan'
'Hu, Kong-Qiu'
'Yuan, Li-Yong'
'Chen, Jing'
'Xiao, Cheng-Liang'
'Wang, Shu-Ao'
'Chai, Zhi-Fang'
'Shi, Wei-Qun'
_publ_section_title
;
 A neptunium(v)-mediated interwoven transuranium-rotaxane network
 incorporating a mechanically interlocked [c2]daisy chain unit.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8645
_journal_page_last               8648
_journal_paper_doi               10.1039/c8cc05122d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'2(Cl O4), C36 H36 N24 O12, 6(H2 O), C18 H22 N2 O4'
_chemical_formula_sum            'C54 H70 Cl2 N26 O30'
_chemical_formula_weight         1634.26
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.917(4)
_cell_angle_beta                 112.567(4)
_cell_angle_gamma                92.559(4)
_cell_formula_units_Z            1
_cell_length_a                   12.1092(6)
_cell_length_b                   12.2000(7)
_cell_length_c                   12.8040(7)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.705
_cell_measurement_theta_min      3.966
_cell_volume                     1644.78(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18355
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.588
_diffrn_reflns_theta_min         3.848
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0722 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.9198. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0666
_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)+(0.0589P)²+0.9348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3369
_reflns_number_total             5995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05122d2.cif
_cod_data_source_block           H2L_ClO4_1
_cod_depositor_comments
'Adding full bibliography for 7121928--7121931.cif.'
_cod_original_cell_volume        1644.78(16)
_cod_database_code               7121930
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O14(H14C,H14D), O15(H15A,H15B), O13(H13A,H13B)
3.b Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C17(H17), C20(H20), C16(H16), C25(H25)
3.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C12(H12A,H12B), C9(H9A,H9B), C27(H27A,H27B), C19(H19A,H19B),
 C7(H7A,H7B), C14(H14A,H14B), C8(H8A,H8B), C10(H10A,H10B)
3.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl1 Cl 0.34180(11) 0.67506(12) 0.00213(11) 0.0401(3) Uani 1 1 d . .
O7 O 1.0950(3) 0.6237(3) 0.4874(3) 0.0281(8) Uani 1 1 d . .
O6 O 1.3089(3) 0.8435(3) 0.7419(3) 0.0287(8) Uani 1 1 d . .
O3 O 0.5946(3) 0.9240(3) 0.3053(3) 0.0258(7) Uani 1 1 d . .
O8 O 0.9800(3) 0.6691(3) 0.1827(3) 0.0329(8) Uani 1 1 d . .
O4 O 0.6933(3) 0.8734(3) 0.5946(3) 0.0298(8) Uani 1 1 d . .
O5 O 0.9140(3) 1.0823(3) 0.8548(3) 0.0327(8) Uani 1 1 d . .
O14 O 1.4781(3) 0.2500(3) 0.2049(3) 0.0429(9) Uani 1 1 d . .
H14C H 1.5527 0.2479 0.2136 0.064 Uiso 1 1 d G .
H14D H 1.4623 0.1986 0.2345 0.064 Uiso 1 1 d G .
N4 N 0.7274(3) 0.7150(3) 0.4673(3) 0.0235(9) Uani 1 1 d . .
N11 N 0.8885(3) 0.6236(3) 0.4246(3) 0.0226(8) Uani 1 1 d . .
N2 N 0.6513(3) 0.8432(3) 0.1507(3) 0.0232(8) Uani 1 1 d . .
N9 N 1.1492(3) 0.8228(3) 0.7937(3) 0.0234(9) Uani 1 1 d . .
N6 N 0.9963(3) 0.9147(3) 0.8499(3) 0.0248(9) Uani 1 1 d . .
N10 N 1.0034(3) 0.6706(3) 0.6190(3) 0.0234(9) Uani 1 1 d . .
N8 N 1.2821(3) 0.9884(3) 0.8868(3) 0.0240(9) Uani 1 1 d . .
N1 N 1.2557(3) 0.7955(3) 0.3995(3) 0.0248(9) Uani 1 1 d . .
N5 N 0.8501(3) 0.7749(3) 0.6613(3) 0.0243(9) Uani 1 1 d . .
O15 O 1.4151(4) 0.0650(3) 0.2494(3) 0.0472(10) Uani 1 1 d . .
H15A H 1.4073 0.0798 0.3167 0.071 Uiso 1 1 d G .
H15B H 1.4621 0.0130 0.2508 0.071 Uiso 1 1 d G .
N12 N 0.8153(3) 0.6487(3) 0.2298(3) 0.0246(9) Uani 1 1 d . .
N3 N 0.6635(3) 0.7489(3) 0.2779(3) 0.0225(8) Uani 1 1 d . .
N7 N 1.1210(3) 1.0849(3) 0.9266(3) 0.0261(9) Uani 1 1 d . .
O1 O 1.4133(4) 0.4467(4) 0.2476(4) 0.0505(11) Uani 1 1 d . .
N13 N 0.8058(3) 0.7432(3) 0.1030(3) 0.0265(9) Uani 1 1 d . .
O2 O 1.3730(4) 0.4114(3) 0.3915(4) 0.0577(12) Uani 1 1 d . .
O9 O 0.2195(3) 0.6219(4) -0.0331(3) 0.0599(12) Uani 1 1 d . .
O13 O -0.0443(4) 0.5684(4) -0.1300(4) 0.0617(12) Uani 1 1 d . .
H13A H 0.0026 0.5976 -0.0537 0.093 Uiso 1 1 d G .
H13B H -0.0378 0.4959 -0.1568 0.093 Uiso 1 1 d G .
C15 C 1.2515(4) 0.8808(4) 0.8010(4) 0.0233(10) Uani 1 1 d . .
O12 O 0.3685(4) 0.6546(4) -0.1006(4) 0.0687(13) Uani 1 1 d . .
C26 C 0.6323(4) 0.8468(4) 0.2498(4) 0.0220(10) Uani 1 1 d . .
C11 C 0.8785(4) 0.6858(4) 0.1732(4) 0.0260(11) Uani 1 1 d . .
C13 C 1.0056(4) 0.6388(4) 0.5083(4) 0.0230(10) Uani 1 1 d . .
C18 C 1.0007(4) 1.0325(4) 0.8739(4) 0.0241(10) Uani 1 1 d . .
C21 C 0.8009(4) 0.6255(4) 0.4768(4) 0.0229(10) Uani 1 1 d . .
H21 H 0.7498 0.5470 0.4474 0.027 Uiso 1 1 calc R .
C24 C 0.6914(4) 0.6682(4) 0.1872(4) 0.0218(10) Uani 1 1 d . .
H24 H 0.6321 0.5933 0.1466 0.026 Uiso 1 1 calc R .
C17 C 1.1156(4) 0.8834(4) 0.8900(4) 0.0228(10) Uani 1 1 d . .
H17 H 1.1268 0.8405 0.9480 0.027 Uiso 1 1 calc R .
C23 C 0.6265(4) 0.7122(4) 0.3592(4) 0.0251(10) Uani 1 1 d . .
H23A H 0.5722 0.7635 0.3811 0.030 Uiso 1 1 calc R .
H23B H 0.5796 0.6319 0.3173 0.030 Uiso 1 1 calc R .
C20 C 0.8829(4) 0.6642(4) 0.6138(4) 0.0236(10) Uani 1 1 d . .
H20 H 0.8663 0.6065 0.6499 0.028 Uiso 1 1 calc R .
C16 C 1.2038(4) 1.0027(4) 0.9494(4) 0.0250(10) Uani 1 1 d . .
H16 H 1.2512 1.0193 1.0374 0.030 Uiso 1 1 calc R .
C25 C 0.6844(4) 0.7341(4) 0.0984(4) 0.0240(10) Uani 1 1 d . .
H25 H 0.6220 0.6904 0.0156 0.029 Uiso 1 1 calc R .
C22 C 0.7509(4) 0.7959(4) 0.5765(4) 0.0250(10) Uani 1 1 d . .
C4 C 1.2432(4) 0.7373(4) 0.2876(4) 0.0329(12) Uani 1 1 d . .
H4 H 1.2054 0.7678 0.2247 0.039 Uiso 1 1 calc R .
C12 C 0.8555(4) 0.5711(4) 0.2968(4) 0.0276(11) Uani 1 1 d . .
H12A H 0.9266 0.5425 0.2853 0.033 Uiso 1 1 calc R .
H12B H 0.7899 0.5029 0.2640 0.033 Uiso 1 1 calc R .
C2 C 1.3378(4) 0.5887(4) 0.3563(4) 0.0296(11) Uani 1 1 d . .
C9 C 1.0495(4) 1.0027(4) 0.4780(4) 0.0297(11) Uani 1 1 d . .
H9A H 1.0151 1.0156 0.3997 0.036 Uiso 1 1 calc R .
H9B H 1.1142 1.0703 0.5353 0.036 Uiso 1 1 calc R .
C27 C 0.6167(4) 0.9261(4) 0.0887(4) 0.0262(11) Uani 1 1 d . .
H27A H 0.5567 0.9669 0.1123 0.031 Uiso 1 1 calc R .
H27B H 0.5766 0.8836 0.0012 0.031 Uiso 1 1 calc R .
C19 C 0.8854(4) 0.8322(4) 0.7892(4) 0.0255(10) Uani 1 1 d . .
H19A H 0.8193 0.8726 0.7997 0.031 Uiso 1 1 calc R .
H19B H 0.8932 0.7719 0.8279 0.031 Uiso 1 1 calc R .
C7 C 1.2062(4) 0.9046(4) 0.4237(4) 0.0283(11) Uani 1 1 d . .
H7A H 1.1749 0.9258 0.3499 0.034 Uiso 1 1 calc R .
H7B H 1.2726 0.9681 0.4866 0.034 Uiso 1 1 calc R .
C5 C 1.3114(4) 0.7556(4) 0.4896(4) 0.0332(12) Uani 1 1 d . .
H5 H 1.3226 0.7998 0.5686 0.040 Uiso 1 1 calc R .
C6 C 1.3523(4) 0.6525(4) 0.4701(4) 0.0339(12) Uani 1 1 d . .
H6 H 1.3908 0.6248 0.5350 0.041 Uiso 1 1 calc R .
O11 O 0.4238(4) 0.6318(5) 0.0845(4) 0.0925(18) Uani 1 1 d . .
C14 C 1.1110(4) 0.6990(4) 0.7282(4) 0.0283(11) Uani 1 1 d . .
H14A H 1.1778 0.6682 0.7092 0.034 Uiso 1 1 calc R .
H14B H 1.0962 0.6597 0.7805 0.034 Uiso 1 1 calc R .
C3 C 1.2851(4) 0.6336(4) 0.2639(4) 0.0331(12) Uani 1 1 d . .
H3 H 1.2780 0.5933 0.1854 0.040 Uiso 1 1 calc R .
C8 C 1.1055(4) 0.8939(4) 0.4637(4) 0.0311(12) Uani 1 1 d . .
H8A H 1.1382 0.8794 0.5412 0.037 Uiso 1 1 calc R .
H8B H 1.0419 0.8265 0.4040 0.037 Uiso 1 1 calc R .
C10 C 0.8416(4) 0.7900(4) 0.0278(4) 0.0273(11) Uani 1 1 d . .
H10A H 0.7726 0.7680 -0.0521 0.033 Uiso 1 1 calc R .
H10B H 0.9095 0.7535 0.0167 0.033 Uiso 1 1 calc R .
C1 C 1.3765(4) 0.4720(5) 0.3333(5) 0.0354(12) Uani 1 1 d . .
O10 O 0.3533(5) 0.7985(4) 0.0524(5) 0.113(2) Uani 1 1 d . U
H1 H 1.417(8) 0.365(7) 0.239(7) 0.14(3) Uiso 1 1 d . .
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'
O O 0.0492 0.0322 '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'
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
O9 Cl1 O10 108.8(3) . .
O12 Cl1 O9 110.1(2) . .
O12 Cl1 O10 106.6(3) . .
O11 Cl1 O9 110.8(3) . .
O11 Cl1 O12 109.7(3) . .
O11 Cl1 O10 110.7(4) . .
H14C O14 H14D 104.5 . .
C23 N4 C21 124.7(4) . .
C22 N4 C21 112.7(3) . .
C22 N4 C23 121.9(3) . .
C13 N11 C21 112.0(3) . .
C13 N11 C12 121.8(4) . .
C12 N11 C21 122.7(4) . .
C26 N2 C25 112.8(3) . .
C26 N2 C27 123.5(3) . .
C27 N2 C25 122.3(3) . .
C15 N9 C17 112.0(4) . .
C15 N9 C14 120.4(4) . .
C14 N9 C17 123.5(4) . .
C18 N6 C17 112.7(4) . .
C18 N6 C19 123.3(4) . .
C19 N6 C17 124.0(4) . .
C13 N10 C20 113.2(4) . .
C13 N10 C14 123.0(4) . .
C20 N10 C14 123.7(4) . .
C15 N8 C16 111.8(4) . .
C15 N8 C27 122.5(4) . 2_776
C27 N8 C16 125.6(4) 2_776 .
C4 N1 C7 120.1(4) . .
C5 N1 C4 120.7(4) . .
C5 N1 C7 119.2(4) . .
C20 N5 C19 122.6(3) . .
C22 N5 C20 111.7(4) . .
C22 N5 C19 121.7(4) . .
H15A O15 H15B 104.5 . .
C11 N12 C24 112.4(3) . .
C11 N12 C12 123.2(4) . .
C12 N12 C24 122.3(4) . .
C26 N3 C24 111.9(3) . .
C26 N3 C23 121.7(3) . .
C23 N3 C24 122.3(4) . .
C18 N7 C16 112.6(4) . .
C18 N7 C10 122.3(4) . 2_776
C10 N7 C16 124.2(4) 2_776 .
C1 O1 H1 98(5) . .
C11 N13 C25 112.7(4) . .
C11 N13 C10 122.6(4) . .
C10 N13 C25 123.9(4) . .
H13A O13 H13B 109.5 . .
O6 C15 N9 126.0(4) . .
O6 C15 N8 124.8(4) . .
N9 C15 N8 109.1(4) . .
O3 C26 N2 126.2(4) . .
O3 C26 N3 125.5(4) . .
N2 C26 N3 108.3(3) . .
O8 C11 N12 126.1(4) . .
O8 C11 N13 126.3(4) . .
N13 C11 N12 107.6(4) . .
O7 C13 N11 126.2(4) . .
O7 C13 N10 126.1(4) . .
N10 C13 N11 107.7(4) . .
O5 C18 N6 126.1(4) . .
O5 C18 N7 125.8(4) . .
N6 C18 N7 108.0(4) . .
N4 C21 N11 115.6(4) . .
N4 C21 H21 111.5 . .
N4 C21 C20 103.0(3) . .
N11 C21 H21 111.5 . .
N11 C21 C20 102.9(3) . .
C20 C21 H21 111.5 . .
N12 C24 N3 114.0(4) . .
N12 C24 H24 111.6 . .
N12 C24 C25 103.7(3) . .
N3 C24 H24 111.6 . .
N3 C24 C25 103.9(3) . .
C25 C24 H24 111.6 . .
N9 C17 H17 111.7 . .
N9 C17 C16 102.7(3) . .
N6 C17 N9 114.5(3) . .
N6 C17 H17 111.7 . .
N6 C17 C16 103.8(3) . .
C16 C17 H17 111.7 . .
N4 C23 N3 113.2(4) . .
N4 C23 H23A 108.9 . .
N4 C23 H23B 108.9 . .
N3 C23 H23A 108.9 . .
N3 C23 H23B 108.9 . .
H23A C23 H23B 107.8 . .
N10 C20 N5 115.4(4) . .
N10 C20 C21 103.3(3) . .
N10 C20 H20 111.4 . .
N5 C20 C21 103.4(3) . .
N5 C20 H20 111.4 . .
C21 C20 H20 111.4 . .
N8 C16 N7 115.9(4) . .
N8 C16 C17 103.5(3) . .
N8 C16 H16 111.4 . .
N7 C16 C17 102.6(3) . .
N7 C16 H16 111.4 . .
C17 C16 H16 111.4 . .
N2 C25 C24 102.6(3) . .
N2 C25 H25 111.7 . .
N13 C25 N2 115.3(4) . .
N13 C25 C24 103.1(3) . .
N13 C25 H25 111.7 . .
C24 C25 H25 111.7 . .
O4 C22 N4 125.7(4) . .
O4 C22 N5 126.1(4) . .
N5 C22 N4 108.2(4) . .
N1 C4 H4 119.9 . .
N1 C4 C3 120.3(4) . .
C3 C4 H4 119.9 . .
N11 C12 H12A 108.8 . .
N11 C12 H12B 108.8 . .
N12 C12 N11 113.9(4) . .
N12 C12 H12A 108.8 . .
N12 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C6 C2 C3 118.7(4) . .
C6 C2 C1 120.0(4) . .
C3 C2 C1 121.3(4) . .
C9 C9 H9A 108.9 2_776 .
C9 C9 H9B 108.9 2_776 .
H9A C9 H9B 107.7 . .
C8 C9 C9 113.5(5) . 2_776
C8 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
N2 C27 N8 113.4(3) . 2_776
N2 C27 H27A 108.9 . .
N2 C27 H27B 108.9 . .
N8 C27 H27A 108.9 2_776 .
N8 C27 H27B 108.9 2_776 .
H27A C27 H27B 107.7 . .
N6 C19 N5 115.0(4) . .
N6 C19 H19A 108.5 . .
N6 C19 H19B 108.5 . .
N5 C19 H19A 108.5 . .
N5 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
N1 C7 H7A 109.1 . .
N1 C7 H7B 109.1 . .
N1 C7 C8 112.7(4) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
N1 C5 H5 119.4 . .
N1 C5 C6 121.1(4) . .
C6 C5 H5 119.4 . .
C2 C6 H6 120.1 . .
C5 C6 C2 119.9(4) . .
C5 C6 H6 120.1 . .
N9 C14 H14A 108.8 . .
N9 C14 H14B 108.8 . .
N10 C14 N9 113.8(4) . .
N10 C14 H14A 108.8 . .
N10 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C4 C3 C2 119.2(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C9 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 C9 111.7(4) . .
C7 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
N7 C10 H10A 108.6 2_776 .
N7 C10 H10B 108.6 2_776 .
N13 C10 N7 114.6(4) . 2_776
N13 C10 H10A 108.6 . .
N13 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
O1 C1 C2 113.4(4) . .
O2 C1 O1 125.5(5) . .
O2 C1 C2 121.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O9 1.431(4) .
Cl1 O12 1.429(4) .
Cl1 O11 1.394(4) .
Cl1 O10 1.432(5) .
O7 C13 1.220(5) .
O6 C15 1.223(5) .
O3 C26 1.224(5) .
O8 C11 1.219(5) .
O4 C22 1.220(5) .
O5 C18 1.216(5) .
O14 H14C 0.8699 .
O14 H14D 0.8701 .
N4 C21 1.442(5) .
N4 C23 1.442(5) .
N4 C22 1.370(5) .
N11 C13 1.374(5) .
N11 C21 1.453(5) .
N11 C12 1.453(5) .
N2 C26 1.363(5) .
N2 C25 1.454(5) .
N2 C27 1.442(5) .
N9 C15 1.356(6) .
N9 C17 1.454(5) .
N9 C14 1.449(5) .
N6 C18 1.374(5) .
N6 C17 1.446(5) .
N6 C19 1.429(6) .
N10 C13 1.368(5) .
N10 C20 1.432(5) .
N10 C14 1.432(5) .
N8 C15 1.369(5) .
N8 C16 1.445(5) .
N8 C27 1.445(5) 2_776
N1 C4 1.347(5) .
N1 C7 1.483(5) .
N1 C5 1.335(5) .
N5 C20 1.452(5) .
N5 C22 1.370(5) .
N5 C19 1.456(5) .
O15 H15A 0.8698 .
O15 H15B 0.8700 .
N12 C11 1.380(5) .
N12 C24 1.443(5) .
N12 C12 1.436(5) .
N3 C26 1.373(5) .
N3 C24 1.449(5) .
N3 C23 1.447(5) .
N7 C18 1.377(6) .
N7 C16 1.461(5) .
N7 C10 1.447(5) 2_776
O1 C1 1.299(6) .
O1 H1 0.97(8) .
N13 C11 1.374(5) .
N13 C25 1.447(5) .
N13 C10 1.436(5) .
O2 C1 1.202(6) .
O13 H13A 0.8702 .
O13 H13B 0.8698 .
C21 H21 1.0000 .
C21 C20 1.557(6) .
C24 H24 1.0000 .
C24 C25 1.552(6) .
C17 H17 1.0000 .
C17 C16 1.559(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C20 H20 1.0000 .
C16 H16 1.0000 .
C25 H25 1.0000 .
C4 H4 0.9500 .
C4 C3 1.379(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C2 C6 1.375(6) .
C2 C3 1.392(6) .
C2 C1 1.502(6) .
C9 C9 1.516(8) 2_776
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C8 1.513(6) .
C27 N8 1.445(5) 2_776
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.506(6) .
C5 H5 0.9500 .
C5 C6 1.363(6) .
C6 H6 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C3 H3 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C10 N7 1.447(5) 2_776
C10 H10A 0.9900 .
C10 H10B 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188862
