#------------------------------------------------------------------------------
#$Date: 2023-04-05 18:59:14 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/20/2312052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312052
loop_
_publ_author_name
'Meier, Alex'
'Mian, Mohammad Rasel'
'Ou, Siyu'
'Lovell, Scott'
'Mure, Minae'
_publ_section_title
;
 Crystal structures of
 di-μ-chlorido-bis-({(E)-5-(ethyl-amino)-4-methyl-2-[(pyridin-2-yl)diazen-yl]phen-o-lato}copper(II))
 and chlorido-bis-(1,10-phen-anthroline)copper(II) chloride tetra-hydrate.
;
_journal_coeditor_code           ZV2019
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              201
_journal_page_last               206
_journal_paper_doi               10.1107/S205698902300138X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2)2] Cl, 4H2 O'
_chemical_formula_moiety         'C24 H16 Cl Cu N4 +, Cl -, 4(H2 O)'
_chemical_formula_sum            'C24 H24 Cl2 Cu N4 O4'
_chemical_formula_weight         566.91
_chemical_name_systematic
;
Chloridobis(1,10-phenanthroline)copper(II) chloride tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1874(7)
_cell_length_b                   30.2708(9)
_cell_length_c                   7.2839(2)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.69
_cell_volume                     5071.9(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX4 v2021.4-0 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'θ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            67930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.490
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0451
_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)+(0.0642P)²+16.2399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                5840
_reflns_number_total             6173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zv2019sup1.cif
_cod_data_source_block           4
_cod_database_code               2312052
_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   0.809
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.27540(2) 0.11858(2) 0.34073(4) 0.02177(10) Uani d 1 . .
Cl Cl1 0.29111(3) 0.14735(2) 0.05112(7) 0.02655(13) Uani d 1 . .
N N1 0.22658(8) 0.15474(6) 0.5111(3) 0.0219(4) Uani d 1 . .
N N2 0.33904(9) 0.15480(6) 0.4699(3) 0.0249(4) Uani d 1 . .
N N3 0.20905(8) 0.08317(6) 0.2241(3) 0.0237(4) Uani d 1 . .
N N4 0.31053(8) 0.05547(6) 0.3980(2) 0.0215(3) Uani d 1 . .
C C2 0.11535(11) 0.07030(9) 0.0549(4) 0.0339(5) Uani d 1 . .
H H2 0.080421 0.082186 -0.008153 0.041 Uiso calc 1 . .
C C3 0.12262(11) 0.02558(9) 0.0713(3) 0.0320(5) Uani d 1 . .
H H3 0.092669 0.006179 0.019772 0.038 Uiso calc 1 . .
C C4 0.17442(10) 0.00847(8) 0.1643(3) 0.0262(4) Uani d 1 . .
C C5 0.21693(10) 0.03886(7) 0.2389(3) 0.0223(4) Uani d 1 . .
C C6 0.18679(12) -0.03787(8) 0.1861(3) 0.0294(5) Uani d 1 . .
H H6 0.158392 -0.058845 0.137680 0.035 Uiso calc 1 . .
C C7 0.23830(12) -0.05215(8) 0.2746(3) 0.0299(5) Uani d 1 . .
H H7 0.245351 -0.082976 0.287392 0.036 Uiso calc 1 . .
C C8 0.28242(11) -0.02157(7) 0.3493(3) 0.0248(4) Uani d 1 . .
C C9 0.27151(9) 0.02397(7) 0.3316(3) 0.0215(4) Uani d 1 . .
C C10 0.33706(11) -0.03444(8) 0.4395(3) 0.0288(5) Uani d 1 . .
H H10 0.346589 -0.064863 0.454168 0.035 Uiso calc 1 . .
C C11 0.37645(11) -0.00274(8) 0.5063(3) 0.0288(5) Uani d 1 . .
H H11 0.413550 -0.010993 0.567009 0.035 Uiso calc 1 . .
C C12 0.36138(10) 0.04220(8) 0.4839(3) 0.0253(4) Uani d 1 . .
H H12 0.388785 0.063878 0.532360 0.030 Uiso calc 1 . .
C C13 0.17066(10) 0.15345(7) 0.5335(3) 0.0254(4) Uani d 1 . .
H H13 0.147100 0.130709 0.473677 0.030 Uiso calc 1 . .
C C14 0.14494(11) 0.18425(8) 0.6418(3) 0.0302(5) Uani d 1 . .
H H14 0.104956 0.181807 0.656823 0.036 Uiso calc 1 . .
C C15 0.17792(12) 0.21793(8) 0.7258(3) 0.0311(5) Uani d 1 . .
H H15 0.160782 0.239449 0.796876 0.037 Uiso calc 1 . .
C C16 0.23741(11) 0.22029(7) 0.7056(3) 0.0265(5) Uani d 1 . .
C C17 0.25979(10) 0.18725(7) 0.5984(3) 0.0223(4) Uani d 1 . .
C C18 0.32006(10) 0.18741(7) 0.5757(3) 0.0237(4) Uani d 1 . .
C C19 0.35695(11) 0.22065(8) 0.6583(3) 0.0289(5) Uani d 1 . .
C C20 0.33264(12) 0.25421(8) 0.7643(3) 0.0329(5) Uani d 1 . .
H H20 0.357096 0.276952 0.820068 0.040 Uiso calc 1 . .
C C21 0.27566(12) 0.25416(8) 0.7864(3) 0.0319(5) Uani d 1 . .
H H21 0.260710 0.276953 0.856655 0.038 Uiso calc 1 . .
C C22 0.41563(12) 0.21906(9) 0.6275(4) 0.0359(6) Uani d 1 . .
H H22 0.442180 0.240951 0.679455 0.043 Uiso calc 1 . .
C C23 0.43414(12) 0.18584(10) 0.5223(4) 0.0381(6) Uani d 1 . .
H H23 0.473811 0.184258 0.502541 0.046 Uiso calc 1 . .
C C24 0.39459(11) 0.15413(9) 0.4438(4) 0.0313(5) Uani d 1 . .
H H24 0.407952 0.131427 0.369617 0.038 Uiso calc 1 . .
C C27 0.15990(10) 0.09837(8) 0.1320(3) 0.0297(5) Uani d 1 . .
H H27 0.154850 0.129383 0.118071 0.036 Uiso calc 1 . .
Cl Cl2 0.46154(12) 0.28339(11) 0.0469(4) 0.0402(6) Uani d 0.25 A 1
Cl Cl3 0.500000 0.3448(2) 0.750000 0.0671(14) Uani d 0.25 B 1
Cl Cl4 0.45206(18) 0.41920(18) 0.5363(8) 0.1083(15) Uani d 0.35 C 1
Cl Cl5 0.500000 0.0804(2) 0.250000 0.0353(12) Uiso d 0.15 D 1
Cl Cl6 0.4700(2) 0.33053(15) 0.8319(8) 0.0601(11) Uani d 0.2 B -1
O O1 0.42362(11) 0.17008(13) 0.0286(4) 0.0799(10) Uani d 1 . .
H H1A 0.387673 0.166966 0.029787 0.087(16) Uiso d 1 . .
H H1B 0.442713 0.147816 0.083907 0.131 Uiso d 1 . .
O O2 0.45025(16) 0.25165(18) 0.1188(6) 0.0775(13) Uani d 0.75 E 2
O O3 0.500000 0.37225(18) 0.250000 0.0705(14) Uani d 0.8 . .
O O4 0.5355(7) 0.3708(6) 0.890(2) 0.051(4) Uiso d 0.15 F 3
O O5 0.4383(4) 0.3247(3) 0.9597(13) 0.062(2) Uiso d 0.3 G 2
O O6 0.500000 0.4802(5) 0.750000 0.078(6) Uani d 0.3 H 2
O O7 0.500000 0.5117(8) 0.750000 0.143(8) Uani d 0.5 I 1
O O8 0.500000 0.0553(2) 0.250000 0.073(3) Uani d 0.5 J 2
O O9 0.4821(6) 0.0907(4) 0.0297(18) 0.057(3) Uiso d 0.2 K 3
O O10 0.5421(3) 0.0980(3) 0.6321(11) 0.0487(17) Uiso d 0.3 L 1
O O11 0.4997(5) 0.0460(3) 0.6952(12) 0.069(3) Uiso d 0.3 M 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 Cl1 . . 119.65(5) ?
N1 Cu1 N4 . . 125.75(7) ?
N2 Cu1 Cl1 . . 91.76(6) ?
N2 Cu1 N1 . . 81.65(8) ?
N2 Cu1 N4 . . 99.35(8) ?
N3 Cu1 Cl1 . . 90.89(6) ?
N3 Cu1 N1 . . 95.07(8) ?
N3 Cu1 N2 . . 176.52(8) ?
N3 Cu1 N4 . . 81.58(8) ?
N4 Cu1 Cl1 . . 114.55(5) ?
C13 N1 Cu1 . . 131.88(16) ?
C13 N1 C17 . . 117.96(19) ?
C17 N1 Cu1 . . 109.88(14) ?
C18 N2 Cu1 . . 113.38(15) ?
C24 N2 Cu1 . . 127.10(17) ?
C24 N2 C18 . . 118.8(2) ?
C5 N3 Cu1 . . 114.35(15) ?
C27 N3 Cu1 . . 126.91(17) ?
C27 N3 C5 . . 118.7(2) ?
C9 N4 Cu1 . . 110.08(14) ?
C12 N4 Cu1 . . 132.06(16) ?
C12 N4 C9 . . 117.87(19) ?
C3 C2 H2 . . 120.4 ?
C3 C2 C27 . . 119.3(2) ?
C27 C2 H2 . . 120.4 ?
C2 C3 H3 . . 120.1 ?
C2 C3 C4 . . 119.8(2) ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 117.5(2) ?
C3 C4 C6 . . 124.2(2) ?
C5 C4 C6 . . 118.4(2) ?
N3 C5 C4 . . 122.4(2) ?
N3 C5 C9 . . 116.8(2) ?
C4 C5 C9 . . 120.8(2) ?
C4 C6 H6 . . 119.5 ?
C7 C6 C4 . . 121.1(2) ?
C7 C6 H6 . . 119.5 ?
C6 C7 H7 . . 119.4 ?
C6 C7 C8 . . 121.2(2) ?
C8 C7 H7 . . 119.4 ?
C9 C8 C7 . . 119.1(2) ?
C9 C8 C10 . . 117.1(2) ?
C10 C8 C7 . . 123.8(2) ?
N4 C9 C5 . . 117.14(19) ?
N4 C9 C8 . . 123.5(2) ?
C8 C9 C5 . . 119.4(2) ?
C8 C10 H10 . . 120.2 ?
C11 C10 C8 . . 119.5(2) ?
C11 C10 H10 . . 120.2 ?
C10 C11 H11 . . 120.3 ?
C10 C11 C12 . . 119.4(2) ?
C12 C11 H11 . . 120.3 ?
N4 C12 C11 . . 122.7(2) ?
N4 C12 H12 . . 118.7 ?
C11 C12 H12 . . 118.7 ?
N1 C13 H13 . . 118.6 ?
N1 C13 C14 . . 122.8(2) ?
C14 C13 H13 . . 118.6 ?
C13 C14 H14 . . 120.3 ?
C15 C14 C13 . . 119.5(2) ?
C15 C14 H14 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C14 C15 C16 . . 119.3(2) ?
C16 C15 H15 . . 120.3 ?
C15 C16 C17 . . 117.2(2) ?
C15 C16 C21 . . 123.9(2) ?
C17 C16 C21 . . 119.0(2) ?
N1 C17 C16 . . 123.2(2) ?
N1 C17 C18 . . 116.99(19) ?
C16 C17 C18 . . 119.8(2) ?
N2 C18 C17 . . 117.1(2) ?
N2 C18 C19 . . 122.6(2) ?
C19 C18 C17 . . 120.3(2) ?
C18 C19 C20 . . 118.6(2) ?
C18 C19 C22 . . 117.1(2) ?
C22 C19 C20 . . 124.3(2) ?
C19 C20 H20 . . 119.3 ?
C21 C20 C19 . . 121.3(2) ?
C21 C20 H20 . . 119.3 ?
C16 C21 H21 . . 119.5 ?
C20 C21 C16 . . 121.0(2) ?
C20 C21 H21 . . 119.5 ?
C19 C22 H22 . . 120.2 ?
C23 C22 C19 . . 119.5(2) ?
C23 C22 H22 . . 120.2 ?
C22 C23 H23 . . 120.1 ?
C22 C23 C24 . . 119.9(3) ?
C24 C23 H23 . . 120.1 ?
N2 C24 C23 . . 122.0(2) ?
N2 C24 H24 . . 119.0 ?
C23 C24 H24 . . 119.0 ?
N3 C27 C2 . . 122.3(2) ?
N3 C27 H27 . . 118.8 ?
C2 C27 H27 . . 118.8 ?
H1A O1 H1B . . 110.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cl1 . 2.3527(6) ?
Cu1 N1 . 2.0914(18) ?
Cu1 N2 . 1.979(2) ?
Cu1 N3 . 1.977(2) ?
Cu1 N4 . 2.0979(18) ?
N1 C13 . 1.328(3) ?
N1 C17 . 1.357(3) ?
N2 C18 . 1.359(3) ?
N2 C24 . 1.326(3) ?
N3 C5 . 1.356(3) ?
N3 C27 . 1.330(3) ?
N4 C9 . 1.361(3) ?
N4 C12 . 1.326(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.367(4) ?
C2 C27 . 1.400(4) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.402(4) ?
C4 C5 . 1.407(3) ?
C4 C6 . 1.437(3) ?
C5 C9 . 1.430(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.354(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.435(3) ?
C8 C9 . 1.405(3) ?
C8 C10 . 1.407(4) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.371(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.409(3) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C13 C14 . 1.402(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.371(4) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.407(4) ?
C16 C17 . 1.407(3) ?
C16 C21 . 1.433(4) ?
C17 C18 . 1.428(3) ?
C18 C19 . 1.406(3) ?
C19 C20 . 1.434(4) ?
C19 C22 . 1.408(4) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.351(4) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C22 C23 . 1.366(4) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.399(4) ?
C24 H24 . 0.9500 ?
C27 H27 . 0.9500 ?
Cl3 Cl6 . 1.063(6) ?
O1 H1A . 0.8400 ?
O1 H1B . 0.8759 ?
O11 O11 2_656 0.797(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C11 H11 O11 . 0.95 2.72 3.354(11) 125.2 .
C12 H12 O11 . 0.95 2.75 3.380(12) 124.8 .
C13 H13 O4 8_455 0.95 2.58 3.261(17) 128.5 .
C23 H23 O1 2_655 0.95 2.46 3.399(4) 172.1 .
C27 H27 O5 7_556 0.95 2.57 3.267(10) 130.3 .
O1 H1A Cl1 . 0.84 2.34 3.173(3) 171.1 .
O1 H1B O9 . 0.88 2.02 2.758(14) 141.7 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 N1 C13 C14 . . . . -172.78(17) ?
Cu1 N1 C17 C16 . . . . 172.37(17) ?
Cu1 N1 C17 C18 . . . . -6.7(2) ?
Cu1 N2 C18 C17 . . . . 8.1(2) ?
Cu1 N2 C18 C19 . . . . -170.92(17) ?
Cu1 N2 C24 C23 . . . . 170.0(2) ?
Cu1 N3 C5 C4 . . . . -179.97(16) ?
Cu1 N3 C5 C9 . . . . -1.2(2) ?
Cu1 N3 C27 C2 . . . . -179.82(18) ?
Cu1 N4 C9 C5 . . . . 0.5(2) ?
Cu1 N4 C9 C8 . . . . -179.83(16) ?
Cu1 N4 C12 C11 . . . . -179.50(16) ?
N1 C13 C14 C15 . . . . 1.5(4) ?
N1 C17 C18 N2 . . . . -0.6(3) ?
N1 C17 C18 C19 . . . . 178.50(19) ?
N2 C18 C19 C20 . . . . 178.7(2) ?
N2 C18 C19 C22 . . . . -0.1(3) ?
N3 C5 C9 N4 . . . . 0.5(3) ?
N3 C5 C9 C8 . . . . -179.28(18) ?
C2 C3 C4 C5 . . . . 0.5(3) ?
C2 C3 C4 C6 . . . . -178.8(2) ?
C3 C2 C27 N3 . . . . -1.2(4) ?
C3 C4 C5 N3 . . . . 0.3(3) ?
C3 C4 C5 C9 . . . . -178.41(19) ?
C3 C4 C6 C7 . . . . 178.7(2) ?
C4 C5 C9 N4 . . . . 179.26(18) ?
C4 C5 C9 C8 . . . . -0.5(3) ?
C4 C6 C7 C8 . . . . -0.2(3) ?
C5 N3 C27 C2 . . . . 2.0(3) ?
C5 C4 C6 C7 . . . . -0.7(3) ?
C6 C4 C5 N3 . . . . 179.7(2) ?
C6 C4 C5 C9 . . . . 1.0(3) ?
C6 C7 C8 C9 . . . . 0.7(3) ?
C6 C7 C8 C10 . . . . -178.8(2) ?
C7 C8 C9 N4 . . . . 179.92(19) ?
C7 C8 C9 C5 . . . . -0.4(3) ?
C7 C8 C10 C11 . . . . 179.9(2) ?
C8 C10 C11 C12 . . . . 0.3(3) ?
C9 N4 C12 C11 . . . . 0.9(3) ?
C9 C8 C10 C11 . . . . 0.4(3) ?
C10 C8 C9 N4 . . . . -0.5(3) ?
C10 C8 C9 C5 . . . . 179.20(19) ?
C10 C11 C12 N4 . . . . -1.0(3) ?
C12 N4 C9 C5 . . . . -179.83(18) ?
C12 N4 C9 C8 . . . . -0.1(3) ?
C13 N1 C17 C16 . . . . -2.3(3) ?
C13 N1 C17 C18 . . . . 178.66(19) ?
C13 C14 C15 C16 . . . . -1.6(3) ?
C14 C15 C16 C17 . . . . 0.0(3) ?
C14 C15 C16 C21 . . . . 179.6(2) ?
C15 C16 C17 N1 . . . . 2.1(3) ?
C15 C16 C17 C18 . . . . -178.9(2) ?
C15 C16 C21 C20 . . . . 179.0(2) ?
C16 C17 C18 N2 . . . . -179.67(19) ?
C16 C17 C18 C19 . . . . -0.6(3) ?
C17 N1 C13 C14 . . . . 0.4(3) ?
C17 C16 C21 C20 . . . . -1.4(3) ?
C17 C18 C19 C20 . . . . -0.3(3) ?
C17 C18 C19 C22 . . . . -179.0(2) ?
C18 N2 C24 C23 . . . . 0.2(4) ?
C18 C19 C20 C21 . . . . 0.4(3) ?
C18 C19 C22 C23 . . . . -0.6(4) ?
C19 C20 C21 C16 . . . . 0.4(4) ?
C19 C22 C23 C24 . . . . 1.0(4) ?
C20 C19 C22 C23 . . . . -179.2(2) ?
C21 C16 C17 N1 . . . . -177.6(2) ?
C21 C16 C17 C18 . . . . 1.5(3) ?
C22 C19 C20 C21 . . . . 179.0(2) ?
C22 C23 C24 N2 . . . . -0.8(4) ?
C24 N2 C18 C17 . . . . 179.3(2) ?
C24 N2 C18 C19 . . . . 0.2(3) ?
C27 N3 C5 C4 . . . . -1.6(3) ?
C27 N3 C5 C9 . . . . 177.2(2) ?
C27 C2 C3 C4 . . . . -0.2(4) ?

_cod_database_fobs_code 2312052
