#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:08:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134111.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_7134111
loop_
_publ_author_name
'Li, Ran'
'Deng, Xuan'
'Yin, Fan'
'Duan, Xiao-Fang'
'Zhou, Li-Peng'
'Zhou, Yang'
'Guo, Xiao-Qing'
'Sun, Qing-Fu'
_publ_section_title
;
 Sensitive detection of formaldehyde via a luminescent distorted
 Eu₄L₄ tetrahedral cage.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2135
_journal_page_last               2138
_journal_paper_doi               10.1039/d4cc05823b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C99.51 H110.04 N12 O22.51 P'
_chemical_formula_weight         1865.28
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2025-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   27.6432(9)
_cell_length_b                   27.6432(9)
_cell_length_c                   15.0008(6)
_cell_measurement_temperature    150(2)
_cell_volume                     9927.1(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33955
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         1.845
_exptl_absorpt_coefficient_mu    0.879
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             3945
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.440
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     644
_refine_ls_restrained_S_all      1.504
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1275
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3741
_refine_ls_wR_factor_ref         0.3967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4175
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05823b2.cif
_cod_data_source_block           l4-1_auto
_cod_depositor_comments
'Adding full bibliography for 7134111--7134112.cif.'
_cod_original_cell_volume        9927.1(7)
_cod_database_code               7134111
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.830
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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_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
P1 P 0.333333 0.666667 0.36133(12) 0.0623(5) Uani 1 3 d S T P . .
O3 O 0.40915(12) 0.78088(12) 0.4315(2) 0.0694(8) Uani 1 1 d . . . . .
O4 O 0.333333 0.666667 0.2637(3) 0.0758(14) Uani 1 3 d S T P . .
O2 O 0.44632(15) 0.91947(14) 0.5616(3) 0.0885(10) Uani 1 1 d . . . . .
N4 N 0.53924(17) 0.95523(16) 0.5854(3) 0.0758(10) Uani 1 1 d . . . . .
H4 H 0.568255 0.984516 0.608977 0.091 Uiso 1 1 calc R U . . .
N3 N 0.54813(16) 1.04649(16) 0.6599(2) 0.0739(10) Uani 1 1 d . . . . .
N2 N 0.6525(2) 1.12821(18) 0.7169(3) 0.0929(14) Uani 1 1 d . . . . .
C25 C 0.42916(18) 0.74404(18) 0.4423(3) 0.0654(9) Uani 1 1 d . U . . .
C26 C 0.39602(17) 0.68829(18) 0.4180(3) 0.0643(10) Uani 1 1 d . U . . .
C23 C 0.50972(19) 0.86046(19) 0.5287(3) 0.0715(10) Uani 1 1 d . U . . .
H23 H 0.471496 0.849258 0.537472 0.086 Uiso 1 1 calc R U . . .
C27 C 0.40993(17) 0.64828(17) 0.4439(3) 0.0639(9) Uani 1 1 d . U . . .
C28 C 0.46067(18) 0.6648(2) 0.4824(3) 0.0691(10) Uani 1 1 d . U . . .
H28 H 0.471249 0.638290 0.499561 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4973(2) 1.00836(19) 0.6299(3) 0.0753(11) Uani 1 1 d . U . . .
C17 C 0.4912(2) 0.9564(2) 0.5896(3) 0.0741(11) Uani 1 1 d . U . . .
C18 C 0.5510(2) 0.9148(2) 0.5495(3) 0.0753(11) Uani 1 1 d . U . . .
C15 C 0.4509(2) 1.0153(2) 0.6363(3) 0.0813(12) Uani 1 1 d . U . . .
H15 H 0.415695 0.987329 0.614140 0.098 Uiso 1 1 calc R U . . .
C29 C 0.49615(19) 0.7215(2) 0.4956(3) 0.0731(11) Uani 1 1 d . U . . .
H29 H 0.532280 0.733094 0.518956 0.088 Uiso 1 1 calc R U . . .
C22 C 0.52408(19) 0.8232(2) 0.4959(3) 0.0752(11) Uani 1 1 d . U . . .
C24 C 0.48246(18) 0.76314(19) 0.4770(3) 0.0711(10) Uani 1 1 d . U . . .
C14 C 0.4564(2) 1.0629(2) 0.6750(3) 0.0835(12) Uani 1 1 d . U . . .
H14 H 0.425006 1.068045 0.680005 0.100 Uiso 1 1 calc R U . . .
C13 C 0.5540(2) 1.0938(2) 0.6977(3) 0.0781(11) Uani 1 1 d . U . . .
C12 C 0.5088(2) 1.1040(2) 0.7070(3) 0.0802(11) Uani 1 1 d . U . . .
C9 C 0.6082(3) 1.1357(2) 0.7281(3) 0.0863(12) Uani 1 1 d . U . . .
C5 C 0.7022(3) 1.1676(3) 0.7430(4) 0.1034(16) Uani 1 1 d . U . . .
C21 C 0.5801(2) 0.8403(2) 0.4807(4) 0.0875(12) Uani 1 1 d . U . . .
H21 H 0.590026 0.814816 0.455936 0.105 Uiso 1 1 calc R U . . .
C11 C 0.5172(3) 1.1538(2) 0.7488(4) 0.0903(13) Uani 1 1 d . U . . .
H11 H 0.486510 1.160048 0.755169 0.108 Uiso 1 1 calc R U . . .
C19 C 0.6058(2) 0.9317(2) 0.5388(4) 0.0929(14) Uani 1 1 d . U . . .
H19 H 0.633736 0.968267 0.555866 0.111 Uiso 1 1 calc R U . . .
C20 C 0.6210(2) 0.8937(2) 0.5015(4) 0.0982(15) Uani 1 1 d . U . . .
H20 H 0.659116 0.905212 0.490981 0.118 Uiso 1 1 calc R U . . .
C10 C 0.5662(3) 1.1911(2) 0.7786(4) 0.0946(14) Uani 1 1 d . U . . .
H10 H 0.570189 1.223634 0.807028 0.114 Uiso 1 1 calc R U . . .
C8 C 0.6138(3) 1.1847(2) 0.7698(4) 0.0943(14) Uani 1 1 d . U . . .
C6 C 0.7118(3) 1.2174(3) 0.7851(4) 0.1145(19) Uani 1 1 d . U . . .
H6 H 0.748363 1.244629 0.803396 0.137 Uiso 1 1 calc R U . . .
C7 C 0.6679(3) 1.2255(3) 0.7989(4) 0.1072(17) Uani 1 1 d . U . . .
H7 H 0.673356 1.258358 0.827984 0.129 Uiso 1 1 calc R U . . .
C4 C 0.7515(4) 1.1609(4) 0.7320(6) 0.140(2) Uani 1 1 d D U . . .
O1 O 0.7987(3) 1.1968(4) 0.7565(7) 0.237(5) Uani 1 1 d . . . . .
N1 N 0.7448(4) 1.1174(4) 0.6875(7) 0.178(2) Uani 1 1 d D U . . .
H1 H 0.711034 1.095363 0.666209 0.213 Uiso 1 1 calc R U . . .
C3 C 0.7877(5) 1.0998(6) 0.6680(10) 0.179(2) Uani 1 1 d . U . . .
H3 H 0.818865 1.125346 0.627581 0.214 Uiso 1 1 calc R U . . .
C1 C 0.7526(7) 1.0383(6) 0.6356(12) 0.239(5) Uani 1 1 d . U . . .
H1A H 0.737813 1.037654 0.575864 0.359 Uiso 1 1 calc R U . . .
H1B H 0.776255 1.021308 0.633500 0.359 Uiso 1 1 calc R U . . .
H1C H 0.721482 1.017329 0.676859 0.359 Uiso 1 1 calc R U . . .
C2 C 0.8051(7) 1.0903(7) 0.7576(12) 0.247(6) Uani 1 1 d . U . . .
H2A H 0.833122 1.078770 0.750243 0.370 Uiso 1 1 calc R U . . .
H2B H 0.821179 1.125002 0.792238 0.370 Uiso 1 1 calc R U . . .
H2C H 0.772538 1.061009 0.788973 0.370 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'
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'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
O4 P1 C26 119.15(14) . 2_665 ?
O4 P1 C26 119.15(14) . 3_565 ?
C26 P1 C26 98.28(18) 2_665 3_565 ?
O4 P1 C26 119.15(14) . . ?
C26 P1 C26 98.28(18) 2_665 . ?
C26 P1 C26 98.28(18) 3_565 . ?
C25 O3 C27 119.6(3) . 2_665 ?
C17 N4 C18 130.9(4) . . ?
C17 N4 H4 114.5 . . ?
C18 N4 H4 114.5 . . ?
C16 N3 C13 118.0(4) . . ?
C5 N2 C9 119.2(6) . . ?
C26 C25 O3 119.9(4) . . ?
C26 C25 C24 120.2(4) . . ?
O3 C25 C24 119.9(4) . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 P1 119.9(3) . . ?
C27 C26 P1 118.9(3) . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 O3 119.8(4) . 3_565 ?
C26 C27 O3 120.5(4) . 3_565 ?
C27 C28 C29 117.8(4) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
N3 C16 C15 122.9(5) . . ?
N3 C16 C17 117.6(4) . . ?
C15 C16 C17 119.5(5) . . ?
O2 C17 N4 124.4(5) . . ?
O2 C17 C16 121.7(5) . . ?
N4 C17 C16 113.9(4) . . ?
C19 C18 C23 121.2(5) . . ?
C19 C18 N4 115.5(4) . . ?
C23 C18 N4 123.2(4) . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C28 C29 C24 124.7(4) . . ?
C28 C29 H29 117.7 . . ?
C24 C29 H29 117.7 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 C24 123.4(4) . . ?
C21 C22 C24 116.8(4) . . ?
C25 C24 C29 115.5(4) . . ?
C25 C24 C22 124.8(4) . . ?
C29 C24 C22 119.8(4) . . ?
C15 C14 C12 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C12 C14 H14 120.2 . . ?
N3 C13 C12 122.6(5) . . ?
N3 C13 C9 118.8(5) . . ?
C12 C13 C9 118.6(5) . . ?
C14 C12 C13 117.5(5) . . ?
C14 C12 C11 122.4(5) . . ?
C13 C12 C11 120.1(5) . . ?
N2 C9 C8 121.6(5) . . ?
N2 C9 C13 120.0(5) . . ?
C8 C9 C13 118.5(6) . . ?
N2 C5 C6 123.3(7) . . ?
N2 C5 C4 120.8(7) . . ?
C6 C5 C4 115.9(7) . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C11 C10 C8 122.1(6) . . ?
C11 C10 H10 119.0 . . ?
C8 C10 H10 119.0 . . ?
C7 C8 C10 123.2(6) . . ?
C7 C8 C9 117.3(7) . . ?
C10 C8 C9 119.5(5) . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
O1 C4 N1 119.8(11) . . ?
O1 C4 C5 122.6(10) . . ?
N1 C4 C5 117.3(8) . . ?
C4 N1 C3 128.3(10) . . ?
C4 N1 H1 115.9 . . ?
C3 N1 H1 115.9 . . ?
C2 C3 N1 104.8(12) . . ?
C2 C3 C1 99.7(12) . . ?
N1 C3 C1 104.4(10) . . ?
C2 C3 H3 115.4 . . ?
N1 C3 H3 115.4 . . ?
C1 C3 H3 115.4 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O4 1.464(5) . ?
P1 C26 1.746(4) 2_665 ?
P1 C26 1.746(4) 3_565 ?
P1 C26 1.746(4) . ?
O3 C25 1.390(5) . ?
O3 C27 1.412(5) 2_665 ?
O2 C17 1.221(6) . ?
N4 C17 1.347(6) . ?
N4 C18 1.418(6) . ?
N4 H4 0.8800 . ?
N3 C16 1.344(6) . ?
N3 C13 1.360(7) . ?
N2 C5 1.317(8) . ?
N2 C9 1.349(8) . ?
C25 C26 1.391(6) . ?
C25 C24 1.394(6) . ?
C26 C27 1.395(6) . ?
C23 C22 1.367(7) . ?
C23 C18 1.393(7) . ?
C23 H23 0.9500 . ?
C27 C28 1.367(6) . ?
C28 C29 1.386(7) . ?
C28 H28 0.9500 . ?
C16 C15 1.392(7) . ?
C16 C17 1.487(7) . ?
C18 C19 1.354(8) . ?
C15 C14 1.377(8) . ?
C15 H15 0.9500 . ?
C29 C24 1.408(7) . ?
C29 H29 0.9500 . ?
C22 C21 1.393(7) . ?
C22 C24 1.500(7) . ?
C14 C12 1.403(8) . ?
C14 H14 0.9500 . ?
C13 C12 1.417(8) . ?
C13 C9 1.435(8) . ?
C12 C11 1.424(8) . ?
C9 C8 1.430(8) . ?
C5 C6 1.412(10) . ?
C5 C4 1.472(12) . ?
C21 C20 1.373(8) . ?
C21 H21 0.9500 . ?
C11 C10 1.305(9) . ?
C11 H11 0.9500 . ?
C19 C20 1.426(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C10 C8 1.418(9) . ?
C10 H10 0.9500 . ?
C8 C7 1.418(9) . ?
C6 C7 1.356(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C4 O1 1.235(11) . ?
C4 N1 1.307(11) . ?
N1 C3 1.518(14) . ?
N1 H1 0.8800 . ?
C3 C2 1.495(19) . ?
C3 C1 1.555(17) . ?
C3 H3 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 O3 C25 C26 34.4(5) 2_665 . . . ?
C27 O3 C25 C24 -145.9(4) 2_665 . . . ?
O3 C25 C26 C27 -167.2(4) . . . . ?
C24 C25 C26 C27 13.1(6) . . . . ?
O3 C25 C26 P1 8.1(5) . . . . ?
C24 C25 C26 P1 -171.6(3) . . . . ?
O4 P1 C26 C25 91.4(3) . . . . ?
C26 P1 C26 C25 -38.7(4) 2_665 . . . ?
C26 P1 C26 C25 -138.4(3) 3_565 . . . ?
O4 P1 C26 C27 -93.2(3) . . . . ?
C26 P1 C26 C27 136.7(2) 2_665 . . . ?
C26 P1 C26 C27 37.0(4) 3_565 . . . ?
C25 C26 C27 C28 -9.5(6) . . . . ?
P1 C26 C27 C28 175.2(3) . . . . ?
C25 C26 C27 O3 169.7(4) . . . 3_565 ?
P1 C26 C27 O3 -5.6(5) . . . 3_565 ?
C26 C27 C28 C29 1.1(6) . . . . ?
O3 C27 C28 C29 -178.1(4) 3_565 . . . ?
C13 N3 C16 C15 -0.2(6) . . . . ?
C13 N3 C16 C17 -179.3(4) . . . . ?
C18 N4 C17 O2 0.8(8) . . . . ?
C18 N4 C17 C16 -177.5(4) . . . . ?
N3 C16 C17 O2 179.3(4) . . . . ?
C15 C16 C17 O2 0.2(7) . . . . ?
N3 C16 C17 N4 -2.4(6) . . . . ?
C15 C16 C17 N4 178.6(4) . . . . ?
C22 C23 C18 C19 -0.9(7) . . . . ?
C22 C23 C18 N4 -178.7(4) . . . . ?
C17 N4 C18 C19 166.3(5) . . . . ?
C17 N4 C18 C23 -15.8(8) . . . . ?
N3 C16 C15 C14 -0.1(7) . . . . ?
C17 C16 C15 C14 178.9(4) . . . . ?
C27 C28 C29 C24 3.9(7) . . . . ?
C18 C23 C22 C21 -1.9(7) . . . . ?
C18 C23 C22 C24 176.3(4) . . . . ?
C26 C25 C24 C29 -7.9(6) . . . . ?
O3 C25 C24 C29 172.4(4) . . . . ?
C26 C25 C24 C22 172.9(4) . . . . ?
O3 C25 C24 C22 -6.8(6) . . . . ?
C28 C29 C24 C25 -0.5(7) . . . . ?
C28 C29 C24 C22 178.8(4) . . . . ?
C23 C22 C24 C25 37.5(7) . . . . ?
C21 C22 C24 C25 -144.3(5) . . . . ?
C23 C22 C24 C29 -141.7(5) . . . . ?
C21 C22 C24 C29 36.5(7) . . . . ?
C16 C15 C14 C12 0.3(7) . . . . ?
C16 N3 C13 C12 0.4(6) . . . . ?
C16 N3 C13 C9 -178.4(4) . . . . ?
C15 C14 C12 C13 -0.2(7) . . . . ?
C15 C14 C12 C11 -179.1(4) . . . . ?
N3 C13 C12 C14 -0.2(7) . . . . ?
C9 C13 C12 C14 178.6(4) . . . . ?
N3 C13 C12 C11 178.7(4) . . . . ?
C9 C13 C12 C11 -2.4(7) . . . . ?
C5 N2 C9 C8 -1.6(7) . . . . ?
C5 N2 C9 C13 178.3(4) . . . . ?
N3 C13 C9 N2 1.6(7) . . . . ?
C12 C13 C9 N2 -177.3(4) . . . . ?
N3 C13 C9 C8 -178.5(4) . . . . ?
C12 C13 C9 C8 2.6(6) . . . . ?
C9 N2 C5 C6 1.9(8) . . . . ?
C9 N2 C5 C4 179.9(6) . . . . ?
C23 C22 C21 C20 2.2(9) . . . . ?
C24 C22 C21 C20 -176.1(5) . . . . ?
C14 C12 C11 C10 179.5(5) . . . . ?
C13 C12 C11 C10 0.6(7) . . . . ?
C23 C18 C19 C20 3.1(8) . . . . ?
N4 C18 C19 C20 -178.9(5) . . . . ?
C22 C21 C20 C19 0.1(9) . . . . ?
C18 C19 C20 C21 -2.8(9) . . . . ?
C12 C11 C10 C8 1.0(8) . . . . ?
C11 C10 C8 C7 177.8(5) . . . . ?
C11 C10 C8 C9 -0.8(8) . . . . ?
N2 C9 C8 C7 0.1(7) . . . . ?
C13 C9 C8 C7 -179.8(4) . . . . ?
N2 C9 C8 C10 178.8(5) . . . . ?
C13 C9 C8 C10 -1.1(7) . . . . ?
N2 C5 C6 C7 -0.5(9) . . . . ?
C4 C5 C6 C7 -178.6(6) . . . . ?
C5 C6 C7 C8 -1.1(9) . . . . ?
C10 C8 C7 C6 -177.4(5) . . . . ?
C9 C8 C7 C6 1.2(8) . . . . ?
N2 C5 C4 O1 -179.4(8) . . . . ?
C6 C5 C4 O1 -1.2(12) . . . . ?
N2 C5 C4 N1 6.8(12) . . . . ?
C6 C5 C4 N1 -175.1(8) . . . . ?
O1 C4 N1 C3 7.2(19) . . . . ?
C5 C4 N1 C3 -178.7(10) . . . . ?
C4 N1 C3 C2 61.3(16) . . . . ?
C4 N1 C3 C1 165.7(12) . . . . ?
