#------------------------------------------------------------------------------
#$Date: 2018-11-10 05:26:23 +0200 (Sat, 10 Nov 2018) $
#$Revision: 211884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/13/2021329.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_2021329
loop_
_publ_author_name
'Chen, Ning-Ning'
'Ni, Jian-Ning'
'Wang, Jun'
_publ_section_title
;
 A new two-dimensional CdII coordination polymer based on
 1,3-bis(2-methyl-1H-imidazol-1-yl)benzene and
 1,3-phenylenediacetic acid: synthesis, crystal structure and physical
 properties
;
_journal_coeditor_code           LF3078
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015061
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C14 H14 N4)], 2H2 O'
_chemical_formula_moiety         'C24 H22 Cd N4 O4, 2(H2 O)'
_chemical_formula_sum            'C24 H26 Cd N4 O6'
_chemical_formula_weight         578.89
_chemical_name_systematic
'Poly[[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene-κ²N:N'](μ-1,3-phenylenediacetato-κ⁴O,O':O'',O''')cadmium(II)] dihydrate]'
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                95.776(15)
_cell_angle_beta                 94.925(16)
_cell_angle_gamma                91.207(17)
_cell_formula_units_Z            2
_cell_length_a                   9.643(8)
_cell_length_b                   10.934(9)
_cell_length_c                   11.787(9)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.12
_cell_volume                     1231.4(17)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10600
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.530
_refine_diff_density_min         -1.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0468
_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)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3414
_reflns_number_total             4813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lf3078sup1.cif
_cod_data_source_block           I
_cod_database_code               2021329
_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   0.828
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 0.5720(6) 0.5366(5) 0.3536(5) 0.0492(14) Uani d 1
C C2 0.4889(6) 0.6532(5) 0.3630(5) 0.0566(15) Uani d 1
H H2A 0.3977 0.6324 0.3858 0.068 Uiso calc 1
H H2B 0.5348 0.7099 0.4240 0.068 Uiso calc 1
C C3 0.4687(5) 0.7199(4) 0.2561(4) 0.0384(12) Uani d 1
C C4 0.4411(5) 0.8452(4) 0.2692(4) 0.0387(12) Uani d 1
H H4 0.4420 0.8847 0.3429 0.046 Uiso calc 1
C C5 0.4124(5) 0.9138(4) 0.1770(4) 0.0373(11) Uani d 1
C C6 0.4132(5) 0.8547(5) 0.0664(5) 0.0441(13) Uani d 1
H H6 0.3934 0.8979 0.0033 0.053 Uiso calc 1
C C7 0.4437(5) 0.7317(5) 0.0515(4) 0.0467(13) Uani d 1
H H7 0.4480 0.6936 -0.0222 0.056 Uiso calc 1
C C8 0.4679(5) 0.6635(5) 0.1440(4) 0.0441(13) Uani d 1
H H8 0.4838 0.5798 0.1314 0.053 Uiso calc 1
C C9 0.3755(5) 1.0466(5) 0.1959(5) 0.0514(14) Uani d 1
H H9A 0.2932 1.0527 0.2378 0.062 Uiso calc 1
H H9B 0.3525 1.0768 0.1222 0.062 Uiso calc 1
C C10 0.4919(6) 1.1288(4) 0.2617(5) 0.0430(13) Uani d 1
C C11 0.8077(5) 0.4551(4) 0.1327(4) 0.0409(12) Uani d 1
H H11 0.7610 0.5255 0.1563 0.049 Uiso calc 1
C C12 0.8605(5) 0.4340(4) 0.0319(4) 0.0372(11) Uani d 1
H H12 0.8563 0.4846 -0.0272 0.045 Uiso calc 1
C C13 0.9025(5) 0.2775(4) 0.1342(4) 0.0371(11) Uani d 1
C C14 0.9934(5) 0.2616(4) -0.0594(4) 0.0326(11) Uani d 1
C C15 0.9205(5) 0.2427(4) -0.1669(4) 0.0367(11) Uani d 1
H H15 0.8280 0.2647 -0.1782 0.044 Uiso calc 1
C C16 0.9904(5) 0.1897(4) -0.2570(4) 0.0359(11) Uani d 1
C C17 1.1256(5) 0.1554(5) -0.2422(4) 0.0440(13) Uani d 1
H H17 1.1704 0.1210 -0.3040 0.053 Uiso calc 1
C C18 1.1954(5) 0.1726(5) -0.1333(5) 0.0463(13) Uani d 1
H H18 1.2863 0.1468 -0.1218 0.056 Uiso calc 1
C C19 1.1303(5) 0.2277(4) -0.0419(4) 0.0406(12) Uani d 1
H H19 1.1781 0.2417 0.0303 0.049 Uiso calc 1
C C20 0.8581(5) 0.0650(5) -0.4251(4) 0.0443(13) Uani d 1
H H20 0.8669 -0.0132 -0.4012 0.053 Uiso calc 1
C C21 0.7859(6) 0.0949(5) -0.5218(4) 0.0476(13) Uani d 1
H H21 0.7358 0.0397 -0.5762 0.057 Uiso calc 1
C C22 0.8798(5) 0.2656(5) -0.4339(4) 0.0398(12) Uani d 1
C C23 0.9483(6) 0.1562(5) 0.1687(5) 0.0543(15) Uani d 1
H H23A 1.0296 0.1681 0.2220 0.081 Uiso calc 1
H H23B 0.9698 0.1043 0.1022 0.081 Uiso calc 1
H H23C 0.8749 0.1179 0.2040 0.081 Uiso calc 1
C C24 0.9242(6) 0.3968(5) -0.4025(5) 0.0607(16) Uani d 1
H H24A 0.8982 0.4435 -0.4653 0.091 Uiso calc 1
H H24B 1.0234 0.4026 -0.3854 0.091 Uiso calc 1
H H24C 0.8797 0.4288 -0.3365 0.091 Uiso calc 1
Cd Cd1 0.69218(4) 0.31120(3) 0.33160(3) 0.03812(14) Uani d 1
N N1 0.8321(4) 0.3580(4) 0.1972(3) 0.0386(10) Uani d 1
N N2 0.9233(4) 0.3206(3) 0.0334(3) 0.0319(9) Uani d 1
N N3 0.9157(4) 0.1731(4) -0.3693(3) 0.0396(10) Uani d 1
N N4 0.7984(4) 0.2198(4) -0.5267(3) 0.0412(10) Uani d 1
O O1 0.5250(4) 0.4471(3) 0.2838(4) 0.0656(12) Uani d 1
O O2 0.6833(4) 0.5293(4) 0.4142(3) 0.0666(12) Uani d 1
O O3 0.6054(4) 1.1358(4) 0.2180(3) 0.0596(11) Uani d 1
O O4 0.4722(4) 1.1873(4) 0.3549(3) 0.0663(11) Uani d 1
O O5 0.2362(5) 0.3928(4) 0.2076(4) 0.0873(15) Uani d 1
H H5A 0.3217 0.4150 0.2193 0.131 Uiso d 1
H H5B 0.2154 0.3541 0.2632 0.131 Uiso d 1
O O6 0.2129(5) 0.2639(5) 0.4184(4) 0.0955(16) Uani d 1
H H6B 0.2263 0.3282 0.4654 0.143 Uiso d 1
H H6A 0.2912 0.2305 0.4136 0.143 Uiso d 1
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'
Cd Cd -0.8075 1.2024 '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
O2 C1 O1 . . 120.9(5)
O2 C1 C2 . . 120.6(6)
O1 C1 C2 . . 118.5(5)
C3 C2 C1 . . 116.6(4)
C3 C2 H2A . . 108.1
C1 C2 H2A . . 108.1
C3 C2 H2B . . 108.1
C1 C2 H2B . . 108.1
H2A C2 H2B . . 107.3
C4 C3 C8 . . 117.0(4)
C4 C3 C2 . . 118.2(4)
C8 C3 C2 . . 124.7(5)
C5 C4 C3 . . 123.1(4)
C5 C4 H4 . . 118.5
C3 C4 H4 . . 118.5
C4 C5 C6 . . 118.3(4)
C4 C5 C9 . . 120.8(5)
C6 C5 C9 . . 120.8(5)
C7 C6 C5 . . 119.6(5)
C7 C6 H6 . . 120.2
C5 C6 H6 . . 120.2
C6 C7 C8 . . 121.5(5)
C6 C7 H7 . . 119.2
C8 C7 H7 . . 119.2
C7 C8 C3 . . 120.4(5)
C7 C8 H8 . . 119.8
C3 C8 H8 . . 119.8
C5 C9 C10 . . 113.7(4)
C5 C9 H9A . . 108.8
C10 C9 H9A . . 108.8
C5 C9 H9B . . 108.8
C10 C9 H9B . . 108.8
H9A C9 H9B . . 107.7
O4 C10 O3 . . 122.0(5)
O4 C10 C9 . . 120.3(5)
O3 C10 C9 . . 117.8(5)
C12 C11 N1 . . 110.5(4)
C12 C11 H11 . . 124.7
N1 C11 H11 . . 124.7
C11 C12 N2 . . 105.7(4)
C11 C12 H12 . . 127.2
N2 C12 H12 . . 127.2
N1 C13 N2 . . 110.0(4)
N1 C13 C23 . . 124.9(4)
N2 C13 C23 . . 125.1(4)
C19 C14 C15 . . 121.3(4)
C19 C14 N2 . . 120.6(4)
C15 C14 N2 . . 118.0(4)
C14 C15 C16 . . 117.7(4)
C14 C15 H15 . . 121.1
C16 C15 H15 . . 121.1
C17 C16 C15 . . 122.2(4)
C17 C16 N3 . . 120.2(4)
C15 C16 N3 . . 117.7(4)
C16 C17 C18 . . 119.1(5)
C16 C17 H17 . . 120.5
C18 C17 H17 . . 120.5
C19 C18 C17 . . 120.5(5)
C19 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
C14 C19 C18 . . 119.2(4)
C14 C19 H19 . . 120.4
C18 C19 H19 . . 120.4
C21 C20 N3 . . 106.5(4)
C21 C20 H20 . . 126.8
N3 C20 H20 . . 126.8
C20 C21 N4 . . 109.2(5)
C20 C21 H21 . . 125.4
N4 C21 H21 . . 125.4
N4 C22 N3 . . 109.3(4)
N4 C22 C24 . . 126.7(4)
N3 C22 C24 . . 124.0(4)
C13 C23 H23A . . 109.5
C13 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C13 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C22 C24 H24A . . 109.5
C22 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C22 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
N4 Cd1 N1 1_556 . 114.26(15)
N4 Cd1 O1 1_556 . 145.18(16)
N1 Cd1 O1 . . 94.83(16)
N4 Cd1 O3 1_556 1_545 98.13(15)
N1 Cd1 O3 . 1_545 91.32(15)
O1 Cd1 O3 . 1_545 99.96(15)
N4 Cd1 O2 1_556 . 103.33(14)
N1 Cd1 O2 . . 93.06(14)
O1 Cd1 O2 . . 54.14(14)
O3 Cd1 O2 1_545 . 154.00(14)
N4 Cd1 O4 1_556 1_545 88.39(15)
N1 Cd1 O4 . 1_545 141.31(14)
O1 Cd1 O4 . 1_545 79.21(15)
O3 Cd1 O4 1_545 1_545 53.13(13)
O2 Cd1 O4 . 1_545 112.59(14)
C13 N1 C11 . . 106.1(4)
C13 N1 Cd1 . . 125.4(3)
C11 N1 Cd1 . . 122.4(3)
C13 N2 C12 . . 107.7(4)
C13 N2 C14 . . 127.8(4)
C12 N2 C14 . . 124.5(4)
C22 N3 C20 . . 108.1(4)
C22 N3 C16 . . 124.9(4)
C20 N3 C16 . . 126.8(4)
C22 N4 C21 . . 106.9(4)
C22 N4 Cd1 . 1_554 131.2(3)
C21 N4 Cd1 . 1_554 121.8(3)
C1 O1 Cd1 . . 96.9(3)
C1 O2 Cd1 . . 87.9(3)
C10 O3 Cd1 . 1_565 96.5(3)
C10 O4 Cd1 . 1_565 86.4(3)
H5A O5 H5B . . 108.0
H6B O6 H6A . . 107.1
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
C1 O2 . 1.246(6) ?
C1 O1 . 1.263(7) ?
C1 C2 . 1.520(7) ?
C2 C3 . 1.520(7) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.397(6) ?
C3 C8 . 1.400(7) ?
C4 C5 . 1.393(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.395(7) ?
C5 C9 . 1.502(7) ?
C6 C7 . 1.380(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.387(7) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.529(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 O4 . 1.245(6) ?
C10 O3 . 1.253(6) ?
C11 C12 . 1.334(7) ?
C11 N1 . 1.379(6) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.393(6) ?
C12 H12 . 0.9300 ?
C13 N1 . 1.329(6) ?
C13 N2 . 1.350(6) ?
C13 C23 . 1.491(6) ?
C14 C19 . 1.383(6) ?
C14 C15 . 1.389(6) ?
C14 N2 . 1.439(5) ?
C15 C16 . 1.391(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.366(7) ?
C16 N3 . 1.445(6) ?
C17 C18 . 1.390(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.385(7) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.356(7) ?
C20 N3 . 1.375(6) ?
C20 H20 . 0.9300 ?
C21 N4 . 1.376(6) ?
C21 H21 . 0.9300 ?
C22 N4 . 1.337(6) ?
C22 N3 . 1.358(6) ?
C22 C24 . 1.490(7) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
Cd1 N4 1_556 2.219(4) y
Cd1 N1 . 2.256(4) y
Cd1 O1 . 2.288(4) y
Cd1 O3 1_545 2.322(4) y
Cd1 O2 . 2.490(4) y
Cd1 O4 1_545 2.543(4) y
N4 Cd1 1_554 2.219(4) n
O3 Cd1 1_565 2.322(4) n
O4 Cd1 1_565 2.543(4) n
O5 H5A . 0.8500 ?
O5 H5B . 0.8500 ?
O6 H6B . 0.8500 ?
O6 H6A . 0.8500 ?
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
C19 H19 O5 1_655 0.93 2.54 3.360(7) 146.6
C6 H6 O3 2_675 0.93 2.60 3.354(7) 138.8
O6 H6B O2 2_666 0.85 2.12 2.945(6) 164.1
O6 H6A O4 1_545 0.85 1.98 2.793(6) 159.5
O5 H5B O6 . 0.85 2.17 3.000(7) 166.7
O5 H5A O1 . 0.85 2.05 2.883(6) 165.7
C8 H8 O1 . 0.93 2.43 3.051(7) 123.9
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_4
_geom_torsion
O2 C1 C2 C3 . 118.2(6)
O1 C1 C2 C3 . -62.4(7)
C1 C2 C3 C4 . -156.7(5)
C1 C2 C3 C8 . 27.1(8)
C8 C3 C4 C5 . 0.6(7)
C2 C3 C4 C5 . -175.9(5)
C3 C4 C5 C6 . -0.9(7)
C3 C4 C5 C9 . 176.5(5)
C4 C5 C6 C7 . -0.7(7)
C9 C5 C6 C7 . -178.2(5)
C5 C6 C7 C8 . 2.8(8)
C6 C7 C8 C3 . -3.1(8)
C4 C3 C8 C7 . 1.4(7)
C2 C3 C8 C7 . 177.7(5)
C4 C5 C9 C10 . 62.7(7)
C6 C5 C9 C10 . -119.9(5)
C5 C9 C10 O4 . -119.8(5)
C5 C9 C10 O3 . 61.0(6)
N1 C11 C12 N2 . -1.3(5)
C19 C14 C15 C16 . -0.8(7)
N2 C14 C15 C16 . 177.7(4)
C14 C15 C16 C17 . 0.8(7)
C14 C15 C16 N3 . -178.4(4)
C15 C16 C17 C18 . 0.7(8)
N3 C16 C17 C18 . 179.9(5)
C16 C17 C18 C19 . -2.3(8)
C15 C14 C19 C18 . -0.7(7)
N2 C14 C19 C18 . -179.2(4)
C17 C18 C19 C14 . 2.2(8)
N3 C20 C21 N4 . 0.2(6)
N2 C13 N1 C11 . 0.2(5)
C23 C13 N1 C11 . -178.3(5)
N2 C13 N1 Cd1 . 152.8(3)
C23 C13 N1 Cd1 . -25.7(7)
C12 C11 N1 C13 . 0.7(6)
C12 C11 N1 Cd1 . -152.9(3)
N1 C13 N2 C12 . -1.0(5)
C23 C13 N2 C12 . 177.5(5)
N1 C13 N2 C14 . -179.3(4)
C23 C13 N2 C14 . -0.8(8)
C11 C12 N2 C13 . 1.4(5)
C11 C12 N2 C14 . 179.8(4)
C19 C14 N2 C13 . -58.1(7)
C15 C14 N2 C13 . 123.4(5)
C19 C14 N2 C12 . 123.8(5)
C15 C14 N2 C12 . -54.7(6)
N4 C22 N3 C20 . 1.8(6)
C24 C22 N3 C20 . -179.2(5)
N4 C22 N3 C16 . -173.1(4)
C24 C22 N3 C16 . 5.9(8)
C21 C20 N3 C22 . -1.2(6)
C21 C20 N3 C16 . 173.5(4)
C17 C16 N3 C22 . -108.4(6)
C15 C16 N3 C22 . 70.7(6)
C17 C16 N3 C20 . 77.7(7)
C15 C16 N3 C20 . -103.2(6)
N3 C22 N4 C21 . -1.6(6)
C24 C22 N4 C21 . 179.4(5)
N3 C22 N4 Cd1 1_554 177.4(3)
C24 C22 N4 Cd1 1_554 -1.5(8)
C20 C21 N4 C22 . 0.9(6)
C20 C21 N4 Cd1 1_554 -178.3(3)
O2 C1 O1 Cd1 . 3.9(6)
C2 C1 O1 Cd1 . -175.5(4)
O1 C1 O2 Cd1 . -3.6(5)
C2 C1 O2 Cd1 . 175.8(4)
O4 C10 O3 Cd1 1_565 -15.3(5)
C9 C10 O3 Cd1 1_565 163.9(4)
O3 C10 O4 Cd1 1_565 13.9(5)
C9 C10 O4 Cd1 1_565 -165.3(4)

_cod_database_fobs_code 2021329
