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#$Date: 2022-09-23 11:29:02 +0300 (Fri, 23 Sep 2022) $
#$Revision: 278108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105843.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_8105843
loop_
_publ_author_name
'Lee, See Mun'
'Lo, Kong Mun'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of
 aqua-2,2′,2′′-(((nitrilo-\kN-tris(ethane-2,1-diyl))tris(azanylylidene-κ3
 N′,N′′,N′′′))tris(methanylylidene))tris(4-chlorophenolato-κ3
 O,O′,O′′)neodymium(III), C27H26Cl3N4NdO4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              765
_journal_page_last               767
_journal_paper_doi               10.1515/ncrs-2019-0095
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C27 H26 Cl3 N4 Nd O4'
_chemical_formula_sum            'C27 H26 Cl3 N4 Nd O4'
_chemical_formula_weight         721.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.8960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.64080(10)
_cell_length_b                   20.3377(2)
_cell_length_c                   10.72720(10)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.482
_cell_measurement_theta_min      1.877
_cell_volume                     2798.34(5)
_computing_cell_refinement       'SAINT [2]'
_computing_data_collection       'APEX2 [2]'
_computing_data_reduction        'SAINT [2]'
_computing_molecular_graphics    'ORTEP-3 for Windows [5]'
_computing_publication_material  'SHELXL2018/3 [4]'
_computing_structure_refinement  'SHELXL-2018/3 [4]'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.482
_diffrn_reflns_theta_min         1.877
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [1]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+1.4730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6843
_reflns_number_total             7981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0095_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105843
_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   0.722
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_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_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
Nd Nd 0.05622(2) 0.61064(2) 0.40249(2) 0.01016(3) Uani 1 1 d . . . . .
Cl1 Cl 0.60937(4) 0.56005(3) 0.83944(6) 0.02975(14) Uani 1 1 d . . . . .
Cl2 Cl -0.42199(5) 0.71835(4) 0.60792(6) 0.03063(14) Uani 1 1 d . . . . .
Cl3 Cl 0.47697(5) 0.88849(3) 0.67008(6) 0.02568(12) Uani 1 1 d . . . . .
O1 O 0.16097(11) 0.53052(7) 0.55077(14) 0.0146(3) Uani 1 1 d . . . . .
O2 O -0.04437(11) 0.61118(7) 0.53981(14) 0.0138(3) Uani 1 1 d . . . . .
O3 O 0.17656(11) 0.67202(8) 0.56006(14) 0.0155(3) Uani 1 1 d . . . . .
O4W O -0.02914(12) 0.50248(8) 0.32709(14) 0.0146(3) Uani 1 1 d D . . . .
H1W H -0.0784(15) 0.4987(14) 0.356(2) 0.022 Uiso 1 1 d D U . . .
H2W H 0.0079(18) 0.4703(9) 0.361(2) 0.022 Uiso 1 1 d D U . . .
N1 N 0.00753(13) 0.61455(9) 0.13345(17) 0.0136(3) Uani 1 1 d . . . . .
N2 N 0.20733(14) 0.57302(10) 0.32562(17) 0.0163(4) Uani 1 1 d . . . . .
N3 N -0.14468(13) 0.63584(9) 0.26254(17) 0.0140(3) Uani 1 1 d . . . . .
N4 N 0.08638(14) 0.72383(9) 0.30762(17) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.07921(17) 0.56754(12) 0.1020(2) 0.0182(4) Uani 1 1 d . . . . .
H1A H 0.070210 0.570987 0.006652 0.022 Uiso 1 1 calc R U . . .
H1B H 0.060774 0.522165 0.119093 0.022 Uiso 1 1 calc R U . . .
C2 C 0.19230(17) 0.58064(13) 0.1837(2) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.237834 0.549390 0.158250 0.026 Uiso 1 1 calc R U . . .
H2B H 0.211592 0.625807 0.166528 0.026 Uiso 1 1 calc R U . . .
C3 C -0.10032(16) 0.58985(11) 0.0754(2) 0.0150(4) Uani 1 1 d . . . . .
H3A H -0.103058 0.543818 0.104023 0.018 Uiso 1 1 calc R U . . .
H3B H -0.120921 0.590099 -0.022481 0.018 Uiso 1 1 calc R U . . .
C4 C -0.17747(16) 0.63102(12) 0.1162(2) 0.0159(4) Uani 1 1 d . . . . .
H4A H -0.181854 0.675632 0.077803 0.019 Uiso 1 1 calc R U . . .
H4B H -0.247515 0.610721 0.081206 0.019 Uiso 1 1 calc R U . . .
C5 C 0.01757(17) 0.68092(11) 0.0815(2) 0.0168(4) Uani 1 1 d . . . . .
H5A H -0.038607 0.687042 -0.005026 0.020 Uiso 1 1 calc R U . . .
H5B H 0.085101 0.683811 0.066363 0.020 Uiso 1 1 calc R U . . .
C6 C 0.01154(17) 0.73578(11) 0.1743(2) 0.0169(4) Uani 1 1 d . . . . .
H6A H 0.027280 0.778355 0.140489 0.020 Uiso 1 1 calc R U . . .
H6B H -0.059892 0.738134 0.178029 0.020 Uiso 1 1 calc R U . . .
C7 C 0.29957(17) 0.55877(12) 0.4017(2) 0.0181(4) Uani 1 1 d . . . . .
H7 H 0.351231 0.553503 0.361412 0.022 Uiso 1 1 calc R U . . .
C8 C 0.33250(16) 0.54988(11) 0.5454(2) 0.0159(4) Uani 1 1 d . . . . .
C9 C 0.26150(16) 0.53619(10) 0.6128(2) 0.0148(4) Uani 1 1 d . . . . .
C10 C 0.30384(17) 0.52836(11) 0.7516(2) 0.0180(4) Uani 1 1 d . . . . .
H10 H 0.258652 0.517502 0.799166 0.022 Uiso 1 1 calc R U . . .
C11 C 0.40906(17) 0.53602(11) 0.8205(2) 0.0198(4) Uani 1 1 d . . . . .
H11 H 0.435202 0.531886 0.914289 0.024 Uiso 1 1 calc R U . . .
C12 C 0.47624(17) 0.54979(12) 0.7518(2) 0.0203(5) Uani 1 1 d . . . . .
C13 C 0.43954(17) 0.55525(12) 0.6160(2) 0.0192(4) Uani 1 1 d . . . . .
H13 H 0.486882 0.562684 0.569892 0.023 Uiso 1 1 calc R U . . .
C14 C -0.21906(16) 0.65046(12) 0.3047(2) 0.0182(4) Uani 1 1 d . . . . .
H14 H -0.284811 0.658750 0.238603 0.022 Uiso 1 1 calc R U . . .
C15 C -0.21532(16) 0.65594(11) 0.4412(2) 0.0167(4) Uani 1 1 d . . . . .
C16 C -0.13137(16) 0.63308(10) 0.5511(2) 0.0136(4) Uani 1 1 d . . . . .
C17 C -0.14311(17) 0.63510(12) 0.6769(2) 0.0178(4) Uani 1 1 d . . . . .
H17 H -0.088962 0.618149 0.751531 0.021 Uiso 1 1 calc R U . . .
C18 C -0.23074(18) 0.66091(12) 0.6945(2) 0.0208(5) Uani 1 1 d . . . . .
H18 H -0.236272 0.662149 0.780373 0.025 Uiso 1 1 calc R U . . .
C19 C -0.31137(17) 0.68524(12) 0.5857(2) 0.0208(5) Uani 1 1 d . . . . .
C20 C -0.30457(18) 0.68177(13) 0.4608(2) 0.0228(5) Uani 1 1 d . . . . .
H20 H -0.360955 0.697033 0.386853 0.027 Uiso 1 1 calc R U . . .
C21 C 0.15556(16) 0.76880(11) 0.3534(2) 0.0143(4) Uani 1 1 d . . . . .
H21 H 0.152702 0.805744 0.298139 0.017 Uiso 1 1 calc R U . . .
C22 C 0.23772(16) 0.76818(11) 0.4823(2) 0.0141(4) Uani 1 1 d . . . . .
C23 C 0.24552(16) 0.71832(11) 0.5779(2) 0.0144(4) Uani 1 1 d . . . . .
C24 C 0.33087(17) 0.72199(11) 0.6986(2) 0.0169(4) Uani 1 1 d . . . . .
H24 H 0.340138 0.687993 0.762316 0.020 Uiso 1 1 calc R U . . .
C25 C 0.40041(16) 0.77319(12) 0.7260(2) 0.0181(4) Uani 1 1 d . . . . .
H25 H 0.455684 0.775017 0.808781 0.022 Uiso 1 1 calc R U . . .
C26 C 0.38976(16) 0.82262(11) 0.6320(2) 0.0174(4) Uani 1 1 d . . . . .
C27 C 0.31042(16) 0.82021(11) 0.5118(2) 0.0159(4) Uani 1 1 d . . . . .
H27 H 0.304467 0.853806 0.448093 0.019 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 0.0033 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'
Nd Nd -0.1943 3.0179 '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
_geom_angle_site_symmetry_3
O3 Nd O2 87.66(5) . .
O3 Nd O1 76.30(5) . .
O2 Nd O1 85.96(5) . .
O3 Nd O4W 149.44(5) . .
O2 Nd O4W 84.18(5) . .
O1 Nd O4W 73.79(5) . .
O3 Nd N2 86.99(6) . .
O2 Nd N2 155.36(5) . .
O1 Nd N2 69.40(5) . .
O4W Nd N2 88.30(6) . .
O3 Nd N4 68.72(5) . .
O2 Nd N4 116.62(5) . .
O1 Nd N4 136.57(5) . .
O4W Nd N4 140.51(5) . .
N2 Nd N4 83.56(6) . .
O3 Nd N3 130.41(6) . .
O2 Nd N3 69.17(5) . .
O1 Nd N3 140.24(5) . .
O4W Nd N3 73.26(5) . .
N2 Nd N3 130.60(5) . .
N4 Nd N3 83.10(6) . .
O3 Nd N1 128.34(5) . .
O2 Nd N1 133.13(5) . .
O1 Nd N1 126.84(5) . .
O4W Nd N1 76.36(5) . .
N2 Nd N1 66.74(5) . .
N4 Nd N1 64.90(5) . .
N3 Nd N1 64.51(5) . .
C9 O1 Nd 124.42(13) . .
C16 O2 Nd 143.71(13) . .
C23 O3 Nd 143.83(13) . .
Nd O4W H1W 108.0(19) . .
Nd O4W H2W 114(2) . .
H1W O4W H2W 102(3) . .
C3 N1 C5 110.91(17) . .
C3 N1 C1 108.86(17) . .
C5 N1 C1 110.35(16) . .
C3 N1 Nd 106.54(12) . .
C5 N1 Nd 113.74(12) . .
C1 N1 Nd 106.20(12) . .
C7 N2 C2 116.38(18) . .
C7 N2 Nd 125.61(14) . .
C2 N2 Nd 116.94(13) . .
C14 N3 C4 113.58(17) . .
C14 N3 Nd 128.89(14) . .
C4 N3 Nd 117.51(12) . .
C21 N4 C6 115.56(18) . .
C21 N4 Nd 132.23(14) . .
C6 N4 Nd 112.16(13) . .
N1 C1 C2 111.97(18) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 109.61(17) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N1 C3 C4 112.25(17) . .
N1 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N1 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N3 C4 C3 110.64(17) . .
N3 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N1 C5 C6 112.97(17) . .
N1 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N1 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N4 C6 C5 110.05(18) . .
N4 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N4 C6 H6B 109.7 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.2 . .
N2 C7 C8 125.7(2) . .
N2 C7 H7 117.1 . .
C8 C7 H7 117.1 . .
C13 C8 C9 120.34(19) . .
C13 C8 C7 116.76(19) . .
C9 C8 C7 122.90(19) . .
O1 C9 C10 120.56(19) . .
O1 C9 C8 122.39(19) . .
C10 C9 C8 117.05(19) . .
C11 C10 C9 121.9(2) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C12 119.5(2) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.8(2) . .
C13 C12 Cl1 119.80(18) . .
C11 C12 Cl1 119.42(17) . .
C12 C13 C8 120.2(2) . .
C12 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
N3 C14 C15 127.9(2) . .
N3 C14 H14 116.0 . .
C15 C14 H14 116.0 . .
C20 C15 C16 119.69(19) . .
C20 C15 C14 116.40(19) . .
C16 C15 C14 123.78(19) . .
O2 C16 C17 119.88(19) . .
O2 C16 C15 122.48(18) . .
C17 C16 C15 117.63(19) . .
C18 C17 C16 121.9(2) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C17 C18 C19 119.7(2) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 120.1(2) . .
C20 C19 Cl2 120.13(18) . .
C18 C19 Cl2 119.75(17) . .
C19 C20 C15 120.9(2) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
N4 C21 C22 125.85(19) . .
N4 C21 H21 117.1 . .
C22 C21 H21 117.1 . .
C27 C22 C23 119.94(19) . .
C27 C22 C21 117.57(19) . .
C23 C22 C21 122.48(19) . .
O3 C23 C24 120.08(19) . .
O3 C23 C22 122.60(19) . .
C24 C23 C22 117.28(19) . .
C25 C24 C23 121.9(2) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 119.8(2) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C27 C26 C25 120.5(2) . .
C27 C26 Cl3 120.25(18) . .
C25 C26 Cl3 119.24(17) . .
C26 C27 C22 120.4(2) . .
C26 C27 H27 119.8 . .
C22 C27 H27 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd O3 2.2850(15) .
Nd O2 2.3299(14) .
Nd O1 2.3834(14) .
Nd O4W 2.4916(15) .
Nd N2 2.5829(18) .
Nd N4 2.6055(18) .
Nd N3 2.6882(17) .
Nd N1 2.7335(17) .
Cl1 C12 1.750(2) .
Cl2 C19 1.741(2) .
Cl3 C26 1.745(2) .
O1 C9 1.310(2) .
O2 C16 1.311(2) .
O3 C23 1.298(3) .
O4W H1W 0.832(10) .
O4W H2W 0.830(10) .
N1 C3 1.477(3) .
N1 C5 1.484(3) .
N1 C1 1.486(3) .
N2 C7 1.278(3) .
N2 C2 1.473(3) .
N3 C14 1.278(3) .
N3 C4 1.482(3) .
N4 C21 1.286(3) .
N4 C6 1.467(3) .
C1 C2 1.516(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.521(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.516(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.462(3) .
C7 H7 0.9500 .
C8 C13 1.402(3) .
C8 C9 1.420(3) .
C9 C10 1.411(3) .
C10 C11 1.381(3) .
C10 H10 0.9500 .
C11 C12 1.386(3) .
C11 H11 0.9500 .
C12 C13 1.374(3) .
C13 H13 0.9500 .
C14 C15 1.453(3) .
C14 H14 0.9500 .
C15 C20 1.406(3) .
C15 C16 1.413(3) .
C16 C17 1.413(3) .
C17 C18 1.376(3) .
C17 H17 0.9500 .
C18 C19 1.394(3) .
C18 H18 0.9500 .
C19 C20 1.375(3) .
C20 H20 0.9500 .
C21 C22 1.453(3) .
C21 H21 0.9500 .
C22 C27 1.411(3) .
C22 C23 1.421(3) .
C23 C24 1.418(3) .
C24 C25 1.371(3) .
C24 H24 0.9500 .
C25 C26 1.396(3) .
C25 H25 0.9500 .
C26 C27 1.374(3) .
C27 H27 0.9500 .
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
C3 N1 C1 C2 -166.74(18) . . . .
C5 N1 C1 C2 71.3(2) . . . .
Nd N1 C1 C2 -52.37(19) . . . .
C7 N2 C2 C1 155.3(2) . . . .
Nd N2 C2 C1 -35.8(2) . . . .
N1 C1 C2 N2 61.1(3) . . . .
C5 N1 C3 C4 -64.9(2) . . . .
C1 N1 C3 C4 173.46(17) . . . .
Nd N1 C3 C4 59.32(18) . . . .
C14 N3 C4 C3 -158.7(2) . . . .
Nd N3 C4 C3 19.9(2) . . . .
N1 C3 C4 N3 -54.6(2) . . . .
C3 N1 C5 C6 98.0(2) . . . .
C1 N1 C5 C6 -141.31(18) . . . .
Nd N1 C5 C6 -22.1(2) . . . .
C21 N4 C6 C5 120.5(2) . . . .
Nd N4 C6 C5 -57.14(19) . . . .
N1 C5 C6 N4 52.4(2) . . . .
C2 N2 C7 C8 179.1(2) . . . .
Nd N2 C7 C8 11.4(3) . . . .
N2 C7 C8 C13 -160.3(2) . . . .
N2 C7 C8 C9 19.9(4) . . . .
Nd O1 C9 C10 127.38(18) . . . .
Nd O1 C9 C8 -53.0(3) . . . .
C13 C8 C9 O1 -179.7(2) . . . .
C7 C8 C9 O1 0.0(3) . . . .
C13 C8 C9 C10 -0.1(3) . . . .
C7 C8 C9 C10 179.6(2) . . . .
O1 C9 C10 C11 -178.0(2) . . . .
C8 C9 C10 C11 2.4(3) . . . .
C9 C10 C11 C12 -2.1(4) . . . .
C10 C11 C12 C13 -0.7(4) . . . .
C10 C11 C12 Cl1 179.54(18) . . . .
C11 C12 C13 C8 2.9(4) . . . .
Cl1 C12 C13 C8 -177.29(18) . . . .
C9 C8 C13 C12 -2.5(4) . . . .
C7 C8 C13 C12 177.7(2) . . . .
C4 N3 C14 C15 176.8(2) . . . .
Nd N3 C14 C15 -1.6(4) . . . .
N3 C14 C15 C20 171.3(2) . . . .
N3 C14 C15 C16 -13.0(4) . . . .
Nd O2 C16 C17 -160.98(17) . . . .
Nd O2 C16 C15 18.3(4) . . . .
C20 C15 C16 O2 -176.9(2) . . . .
C14 C15 C16 O2 7.5(3) . . . .
C20 C15 C16 C17 2.4(3) . . . .
C14 C15 C16 C17 -173.2(2) . . . .
O2 C16 C17 C18 176.5(2) . . . .
C15 C16 C17 C18 -2.8(3) . . . .
C16 C17 C18 C19 0.8(4) . . . .
C17 C18 C19 C20 1.8(4) . . . .
C17 C18 C19 Cl2 -179.63(19) . . . .
C18 C19 C20 C15 -2.2(4) . . . .
Cl2 C19 C20 C15 179.2(2) . . . .
C16 C15 C20 C19 0.1(4) . . . .
C14 C15 C20 C19 176.0(2) . . . .
C6 N4 C21 C22 -179.90(19) . . . .
Nd N4 C21 C22 -2.9(3) . . . .
N4 C21 C22 C27 176.2(2) . . . .
N4 C21 C22 C23 -4.9(3) . . . .
Nd O3 C23 C24 -154.09(18) . . . .
Nd O3 C23 C22 28.3(4) . . . .
C27 C22 C23 O3 174.80(19) . . . .
C21 C22 C23 O3 -4.1(3) . . . .
C27 C22 C23 C24 -2.9(3) . . . .
C21 C22 C23 C24 178.24(19) . . . .
O3 C23 C24 C25 -174.3(2) . . . .
C22 C23 C24 C25 3.4(3) . . . .
C23 C24 C25 C26 -1.8(3) . . . .
C24 C25 C26 C27 -0.3(3) . . . .
C24 C25 C26 Cl3 178.40(17) . . . .
C25 C26 C27 C22 0.8(3) . . . .
Cl3 C26 C27 C22 -177.92(16) . . . .
C23 C22 C27 C26 0.9(3) . . . .
C21 C22 C27 C26 179.79(19) . . . .
