#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/16/7231635.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_7231635
loop_
_publ_author_name
'Wang, Fu-Rong'
'Li, Zi-Yan'
'Wei, Dong-Hui'
'Niu, Yun-Yin'
'Hou, Hong-Wei'
'Wu, Ben-Lai'
_publ_section_title
;
 The conformational behavior of multivalent tris(imidazolium)cyclophanes
 in the hybrids with metal (pseudo)halides or polyoxometalates
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7184
_journal_paper_doi               10.1039/C8CE01372A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(Br), C33 H39 N6, 2(H2 O), I'
_chemical_formula_sum            'C33 H43 Br2 I N6 O2'
_chemical_formula_weight         842.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.604(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0714(5)
_cell_length_b                   17.5006(5)
_cell_length_c                   10.6518(6)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0510
_cell_measurement_theta_min      3.6960
_cell_volume                     1693.08(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega   26.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -19.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -99.0000 -120.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0776124000
_diffrn_orient_matrix_UB_12      0.0025471000
_diffrn_orient_matrix_UB_13      0.0254238000
_diffrn_orient_matrix_UB_21      0.0063890000
_diffrn_orient_matrix_UB_22      0.0073649000
_diffrn_orient_matrix_UB_23      0.0679469000
_diffrn_orient_matrix_UB_31      0.0060906000
_diffrn_orient_matrix_UB_32      -0.0397131000
_diffrn_orient_matrix_UB_33      0.0141898000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7436
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+2.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2482
_reflns_number_total             3569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01372a2.cif
_cod_data_source_block           nyy2018042401
_cod_depositor_comments
'Adding full bibliography for 7231632--7231641.cif.'
_cod_original_cell_volume        1693.09(16)
_cod_database_code               7231635
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C15H15O3N2Cu1I1
_chemical_oxdiff_usercomment     1
_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.
;
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.652
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1A
 0.9 with sigma of 0.02
 O1-H1B
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1A)
4. Others
 Sof(I1A)=0.5*(1-FVAR(2))
 Sof(I1)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Br1 Br 0.90066(7) 0.54757(3) 0.73632(6) 0.04382(19) Uani 1 1 d . . . . .
C1 C 0.2970(5) 0.3979(2) 0.9170(5) 0.0257(10) Uani 1 1 d . . . . .
C2 C 0.2994(5) 0.3997(2) 0.7869(5) 0.0271(10) Uani 1 1 d . . . . .
C3 C 0.4369(5) 0.3987(2) 0.7806(5) 0.0264(10) Uani 1 1 d . . . . .
C4 C 0.5697(5) 0.3984(2) 0.9020(5) 0.0294(11) Uani 1 1 d . . . . .
C5 C 0.5638(5) 0.3974(2) 1.0329(5) 0.0268(11) Uani 1 1 d . . . . .
C6 C 0.4287(5) 0.3963(2) 1.0412(5) 0.0252(10) Uani 1 1 d . . . . .
C7 C 0.1514(5) 0.3913(2) 0.9276(5) 0.0292(11) Uani 1 1 d . . . . .
H7A H 0.1519 0.4253 0.9998 0.035 Uiso 1 1 calc R . . . .
H7B H 0.0712 0.4064 0.8401 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1570(6) 0.3982(3) 0.6545(5) 0.0413(13) Uani 1 1 d . . . . .
H8A H 0.1003 0.4431 0.6503 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.1014 0.3535 0.6539 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.1789 0.3972 0.5753 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.4392(6) 0.3924(3) 0.6393(5) 0.0346(12) Uani 1 1 d . . . . .
H9A H 0.3648 0.4257 0.5732 0.041 Uiso 1 1 calc R . . . .
H9B H 0.5345 0.4084 0.6466 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7166(6) 0.3962(3) 0.8942(6) 0.0473(15) Uani 1 1 d . . . . .
H10A H 0.7196 0.3526 0.8409 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.7948 0.3927 0.9866 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.7283 0.4420 0.8504 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.7060(5) 0.3930(2) 1.1658(5) 0.0334(12) Uani 1 1 d . . . . .
H11A H 0.7823 0.4217 1.1540 0.040 Uiso 1 1 calc R . . . .
H11B H 0.6913 0.4158 1.2418 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4248(6) 0.3893(3) 1.1810(5) 0.0374(12) Uani 1 1 d . . . . .
H12A H 0.4452 0.3374 1.2130 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.3290 0.4035 1.1720 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.4976 0.4224 1.2468 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.0685(6) 0.2888(3) 1.0476(5) 0.0323(11) Uani 1 1 d . . . . .
H13 H 0.0339 0.3203 1.0973 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1628(7) 0.2500 0.9081(7) 0.0274(15) Uani 1 2 d S T P . .
H14 H 0.2036 0.2500 0.8447 0.033 Uiso 1 2 calc RS T P . .
C15 C 0.3344(7) 0.2890(3) 0.4538(6) 0.0451(14) Uani 1 1 d . . . . .
H15 H 0.2910 0.3206 0.3764 0.054 Uiso 1 1 calc R . . . .
C16 C 0.4564(8) 0.2500 0.6683(7) 0.0314(16) Uani 1 2 d S T P . .
H16 H 0.5124 0.2500 0.7643 0.038 Uiso 1 2 calc RS T P . .
C17 C 0.6747(8) 0.2500 1.1425(8) 0.0368(18) Uani 1 2 d S T P . .
H17 H 0.5790 0.2500 1.0723 0.044 Uiso 1 2 calc RS T P . .
C18 C 0.8870(6) 0.2888(3) 1.2997(5) 0.0395(13) Uani 1 1 d . . . . .
H18 H 0.9638 0.3203 1.3569 0.047 Uiso 1 1 calc R . . . .
N1 N 0.1292(4) 0.3122(2) 0.9606(4) 0.0256(9) Uani 1 1 d . . . . .
N2 N 0.4101(5) 0.3120(2) 0.5889(4) 0.0289(9) Uani 1 1 d . . . . .
N3 N 0.7536(4) 0.3122(2) 1.2003(4) 0.0277(9) Uani 1 1 d . . . . .
O1 O 0.7161(9) 0.4310(3) 0.4829(6) 0.117(2) Uani 1 1 d D . . . .
H1A H 0.786(9) 0.448(6) 0.563(6) 0.175 Uiso 1 1 d DR . . . .
H1B H 0.738(13) 0.382(2) 0.510(12) 0.175 Uiso 1 1 d DR . . . .
I1 I 0.2007(3) 0.7500 0.3684(4) 0.0624(5) Uani 0.926(10) 2 d S T P A 1
I1A I 0.244(3) 0.7500 0.426(4) 0.0624(5) Uani 0.074(10) 2 d S T P A 2
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
C2 C1 C6 121.3(4) .
C2 C1 C7 120.3(4) .
C6 C1 C7 118.3(4) .
C1 C2 C3 118.9(4) .
C1 C2 C8 120.5(4) .
C3 C2 C8 120.5(4) .
C2 C3 C9 118.8(4) .
C4 C3 C2 121.3(4) .
C4 C3 C9 119.8(4) .
C3 C4 C5 118.5(4) .
C3 C4 C10 120.9(4) .
C5 C4 C10 120.6(5) .
C4 C5 C11 119.5(4) .
C6 C5 C4 121.0(4) .
C6 C5 C11 119.4(4) .
C1 C6 C12 120.8(4) .
C5 C6 C1 119.0(4) .
C5 C6 C12 120.2(4) .
C1 C7 H7A 109.7 .
C1 C7 H7B 109.7 .
H7A C7 H7B 108.2 .
N1 C7 C1 109.9(3) .
N1 C7 H7A 109.7 .
N1 C7 H7B 109.7 .
C2 C8 H8A 109.5 .
C2 C8 H8B 109.5 .
C2 C8 H8C 109.5 .
H8A C8 H8B 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C3 C9 H9A 109.7 .
C3 C9 H9B 109.7 .
H9A C9 H9B 108.2 .
N2 C9 C3 110.0(4) .
N2 C9 H9A 109.7 .
N2 C9 H9B 109.7 .
C4 C10 H10A 109.5 .
C4 C10 H10B 109.5 .
C4 C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C5 C11 H11A 109.5 .
C5 C11 H11B 109.5 .
H11A C11 H11B 108.1 .
N3 C11 C5 110.6(4) .
N3 C11 H11A 109.5 .
N3 C11 H11B 109.5 .
C6 C12 H12A 109.5 .
C6 C12 H12B 109.5 .
C6 C12 H12C 109.5 .
H12A C12 H12B 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C13 C13 H13 126.3 4_565
C13 C13 N1 107.3(2) 4_565
N1 C13 H13 126.3 .
N1 C14 H14 125.2 .
N1 C14 H14 125.2 4_565
N1 C14 N1 109.5(6) 4_565
C15 C15 H15 126.4 4_565
C15 C15 N2 107.1(3) 4_565
N2 C15 H15 126.4 .
N2 C16 H16 125.4 4_565
N2 C16 H16 125.4 .
N2 C16 N2 109.3(6) 4_565
N3 C17 H17 125.1 4_565
N3 C17 H17 125.1 .
N3 C17 N3 109.7(6) 4_565
C18 C18 H18 126.3 4_565
C18 C18 N3 107.5(3) 4_565
N3 C18 H18 126.3 .
C13 N1 C7 126.9(4) .
C14 N1 C7 125.2(4) .
C14 N1 C13 107.9(4) .
C15 N2 C9 126.2(4) .
C16 N2 C9 125.5(4) .
C16 N2 C15 108.2(4) .
C17 N3 C11 126.8(4) .
C17 N3 C18 107.7(4) .
C18 N3 C11 125.5(4) .
H1A O1 H1B 91(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.396(6) .
C1 C6 1.412(6) .
C1 C7 1.523(6) .
C2 C3 1.416(6) .
C2 C8 1.516(7) .
C3 C4 1.402(7) .
C3 C9 1.519(6) .
C4 C5 1.421(7) .
C4 C10 1.517(7) .
C5 C6 1.402(6) .
C5 C11 1.519(6) .
C6 C12 1.512(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 N1 1.470(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 N2 1.489(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 N3 1.487(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C13 1.359(9) 4_565
C13 H13 0.9300 .
C13 N1 1.375(6) .
C14 H14 0.9300 .
C14 N1 1.332(5) 4_565
C14 N1 1.332(5) .
C15 C15 1.365(10) 4_565
C15 H15 0.9300 .
C15 N2 1.365(6) .
C16 H16 0.9300 .
C16 N2 1.330(5) .
C16 N2 1.330(5) 4_565
C17 H17 0.9300 .
C17 N3 1.332(6) .
C17 N3 1.332(6) 4_565
C18 C18 1.360(10) 4_565
C18 H18 0.9300 .
C18 N3 1.365(6) .
O1 H1A 0.89(2) .
O1 H1B 0.90(2) .
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
O1 H1A Br1 0.89(2) 2.44(6) 3.251(6) 152(10)
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
C1 C2 C3 C4 -1.9(6) .
C1 C2 C3 C9 173.7(4) .
C1 C7 N1 C13 141.8(5) .
C1 C7 N1 C14 -39.5(7) .
C2 C1 C6 C5 0.8(6) .
C2 C1 C6 C12 -176.1(4) .
C2 C1 C7 N1 101.1(5) .
C2 C3 C4 C5 1.2(6) .
C2 C3 C4 C10 179.1(4) .
C2 C3 C9 N2 -77.3(5) .
C3 C4 C5 C6 0.5(6) .
C3 C4 C5 C11 177.0(4) .
C3 C9 N2 C15 145.3(5) .
C3 C9 N2 C16 -36.2(7) .
C4 C3 C9 N2 98.4(5) .
C4 C5 C6 C1 -1.5(6) .
C4 C5 C6 C12 175.4(4) .
C4 C5 C11 N3 -85.4(5) .
C5 C11 N3 C17 -11.8(7) .
C5 C11 N3 C18 169.3(5) .
C6 C1 C2 C3 0.9(6) .
C6 C1 C2 C8 177.5(4) .
C6 C1 C7 N1 -74.2(5) .
C6 C5 C11 N3 91.2(5) .
C7 C1 C2 C3 -174.2(4) .
C7 C1 C2 C8 2.4(6) .
C7 C1 C6 C5 176.0(4) .
C7 C1 C6 C12 -0.9(6) .
C8 C2 C3 C4 -178.6(4) .
C8 C2 C3 C9 -2.9(6) .
C9 C3 C4 C5 -174.4(4) .
C9 C3 C4 C10 3.5(6) .
C10 C4 C5 C6 -177.4(4) .
C10 C4 C5 C11 -0.9(6) .
C11 C5 C6 C1 -178.0(4) .
C11 C5 C6 C12 -1.1(6) .
C13 C13 N1 C7 179.8(4) 4_565
C13 C13 N1 C14 0.8(4) 4_565
C15 C15 N2 C9 179.6(4) 4_565
C15 C15 N2 C16 0.8(5) 4_565
C18 C18 N3 C11 179.5(4) 4_565
C18 C18 N3 C17 0.4(5) 4_565
N1 C14 N1 C7 179.7(3) 4_565
N1 C14 N1 C13 -1.4(7) 4_565
N2 C16 N2 C9 179.9(3) 4_565
N2 C16 N2 C15 -1.4(8) 4_565
N3 C17 N3 C11 -179.8(3) 4_565
N3 C17 N3 C18 -0.7(8) 4_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354540
