#------------------------------------------------------------------------------
#$Date: 2021-07-06 09:40:20 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267276 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022376.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_2022376
loop_
_publ_author_name
'Wu, Ji-Pei'
'Cheng, Yi-Chuan'
'Lu, Lei'
'Wang, Jun'
'Qiao, Shan-Bao'
_publ_section_title
;
 A fourfold interpenetrating three-dimensional cadmium(II) coordination
 polymer: synthesis, crystal structure and physical properties
;
_journal_coeditor_code           OV3147
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              257
_journal_page_last               261
_journal_paper_doi               10.1107/S2053229621004642
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cd (C12 H6 O4) (C20 H18 N4 O)]'
_chemical_formula_moiety         'C32 H24 Cd N4 O5'
_chemical_formula_sum            'C32 H24 Cd N4 O5'
_chemical_formula_weight         656.96
_chemical_name_systematic
;Poly[{μ-bis[4-(2-methylimidazol-1-yl)phenyl]
ether-κ²N³:N^3'^}(μ-naphthalene-1,4-dicarboxylato-κ³O¹:O⁴,O^4'^)cadmium(II)]
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6631(6)
_cell_length_b                   10.6631(6)
_cell_length_c                   25.203(2)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.70
_cell_volume                     2865.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and TOPOS (Blatov & Shevchenko, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            183838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.349
_refine_ls_abs_structure_details
;
Flack x determined using 2652 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0255
_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)+(0.0312P)²+1.7950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                5479
_reflns_number_total             5614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3147sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022376.cif.'
_cod_original_cell_volume        2865.6(4)
_cod_database_code               2022376
_cod_database_fobs_code          2022376
_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   0.848
_shelx_estimated_absorpt_t_max   0.861
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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
C C1 0.3840(6) 0.4034(5) 0.6654(2) 0.0606(14) Uani d 1 . .
C C2 0.4328(5) 0.2940(5) 0.69762(18) 0.0503(11) Uani d 1 . .
C C3 0.3787(5) 0.2754(6) 0.7465(2) 0.0628(14) Uani d 1 . .
H H3 0.3161 0.3294 0.7583 0.075 Uiso calc 1 . .
C C4 0.4172(6) 0.1752(6) 0.7788(2) 0.0645(15) Uani d 1 . .
H H4 0.3814 0.1654 0.8122 0.077 Uiso calc 1 . .
C C5 0.5055(5) 0.0924(5) 0.76245(18) 0.0481(10) Uani d 1 . .
C C6 0.5618(4) 0.1062(4) 0.71158(17) 0.0405(9) Uani d 1 . .
C C7 0.6522(4) 0.0218(4) 0.69172(19) 0.0489(10) Uani d 1 . .
H H7 0.6771 -0.0454 0.7128 0.059 Uiso calc 1 . .
C C8 0.7036(5) 0.0354(6) 0.6433(2) 0.0644(14) Uani d 1 . .
H H8 0.7629 -0.0218 0.6313 0.077 Uiso calc 1 . .
C C9 0.6669(6) 0.1369(6) 0.6111(2) 0.0685(15) Uani d 1 . .
H H9 0.7019 0.1460 0.5775 0.082 Uiso calc 1 . .
C C10 0.5815(5) 0.2213(6) 0.62837(19) 0.0608(13) Uani d 1 . .
H H10 0.5593 0.2881 0.6066 0.073 Uiso calc 1 . .
C C11 0.5250(4) 0.2098(4) 0.67914(17) 0.0439(9) Uani d 1 . .
C C12 0.5434(5) -0.0112(5) 0.79977(18) 0.0502(11) Uani d 1 . .
C C13 0.4820(5) 0.7762(6) 0.6178(2) 0.0668(13) Uani d 1 . .
H H13A 0.4132 0.7796 0.6424 0.100 Uiso calc 1 . .
H H13B 0.5152 0.8590 0.6128 0.100 Uiso calc 1 . .
H H13C 0.5463 0.7225 0.6317 0.100 Uiso calc 1 . .
C C14 0.4372(5) 0.7259(4) 0.56611(18) 0.0469(10) Uani d 1 . .
C C15 0.3321(6) 0.6281(5) 0.5058(2) 0.0621(14) Uani d 1 . .
H H15 0.2707 0.5791 0.4897 0.075 Uiso calc 1 . .
C C16 0.4287(7) 0.6818(6) 0.4807(2) 0.0720(17) Uani d 1 . .
H H16 0.4471 0.6779 0.4447 0.086 Uiso calc 1 . .
C C17 0.5998(5) 0.8275(5) 0.5092(2) 0.0536(11) Uani d 1 . .
C C18 0.7196(5) 0.8008(5) 0.5262(2) 0.0574(12) Uani d 1 . .
H H18 0.7345 0.7303 0.5470 0.069 Uiso calc 1 . .
C C19 0.8174(5) 0.8792(5) 0.5123(2) 0.0551(12) Uani d 1 . .
H H19 0.8985 0.8621 0.5238 0.066 Uiso calc 1 . .
C C20 0.7937(5) 0.9826(5) 0.48151(18) 0.0509(11) Uani d 1 . .
C C21 0.6730(5) 1.0130(5) 0.4663(2) 0.0623(14) Uani d 1 . .
H H21 0.6574 1.0860 0.4472 0.075 Uiso calc 1 . .
C C22 0.5754(5) 0.9336(6) 0.4799(3) 0.0680(16) Uani d 1 . .
H H22 0.4939 0.9519 0.4694 0.082 Uiso calc 1 . .
C C23 0.9009(5) 1.0987(5) 0.41525(19) 0.0508(11) Uani d 1 . .
C C24 0.8614(6) 1.0230(5) 0.3748(2) 0.0697(15) Uani d 1 . .
H H24 0.8261 0.9451 0.3820 0.084 Uiso calc 1 . .
C C25 0.8745(7) 1.0634(5) 0.3233(2) 0.0676(16) Uani d 1 . .
H H25 0.8492 1.0120 0.2954 0.081 Uiso calc 1 . .
C C26 0.9246(4) 1.1787(5) 0.31282(19) 0.0487(10) Uani d 1 . .
C C27 0.9610(6) 1.2548(6) 0.3539(2) 0.0745(18) Uani d 1 . .
H H27 0.9944 1.3335 0.3467 0.089 Uiso calc 1 . .
C C28 0.9485(7) 1.2156(7) 0.4054(2) 0.0755(19) Uani d 1 . .
H H28 0.9721 1.2677 0.4333 0.091 Uiso calc 1 . .
C C29 0.7199(6) 1.3199(8) 0.2552(3) 0.083(2) Uani d 1 . .
H H29A 0.6680 1.3569 0.2283 0.125 Uiso calc 1 . .
H H29B 0.7339 1.3796 0.2831 0.125 Uiso calc 1 . .
H H29C 0.6789 1.2472 0.2695 0.125 Uiso calc 1 . .
C C30 0.8427(4) 1.2826(5) 0.23156(18) 0.0477(11) Uani d 1 . .
C C31 1.0314(5) 1.2001(5) 0.2247(2) 0.0610(13) Uani d 1 . .
H H31 1.1066 1.1600 0.2327 0.073 Uiso calc 1 . .
C C32 0.9975(5) 1.2495(5) 0.1779(2) 0.0606(14) Uani d 1 . .
H H32 1.0464 1.2490 0.1473 0.073 Uiso calc 1 . .
Cd Cd1 0.20681(3) 0.57736(3) 0.61870(2) 0.04114(9) Uani d 1 . .
N N1 0.3372(4) 0.6566(4) 0.55918(16) 0.0517(10) Uani d 1 . .
N N2 0.4957(4) 0.7442(4) 0.51948(18) 0.0576(11) Uani d 1 . .
N N3 0.9320(4) 1.2208(4) 0.25840(17) 0.0489(9) Uani d 1 . .
N N4 0.8788(4) 1.3016(4) 0.18177(15) 0.0457(9) Uani d 1 . .
O O1 0.2738(4) 0.4285(5) 0.6697(2) 0.0894(16) Uani d 1 . .
O O2 0.4579(6) 0.4704(6) 0.6406(3) 0.130(3) Uani d 1 . .
O O3 0.4609(4) -0.0745(5) 0.8203(2) 0.0839(14) Uani d 1 . .
O O4 0.6577(4) -0.0308(4) 0.80877(18) 0.0804(14) Uani d 1 . .
O O5 0.8929(4) 1.0599(4) 0.46781(14) 0.0637(10) Uani 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
_geom_angle_publ_flag
O1 C1 O2 . . 122.5(5) ?
O1 C1 C2 . . 117.2(5) ?
O2 C1 C2 . . 119.9(5) ?
C3 C2 C11 . . 119.8(4) ?
C3 C2 C1 . . 116.6(5) ?
C11 C2 C1 . . 123.6(4) ?
C2 C3 C4 . . 120.4(5) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 121.5(5) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 120.0(4) ?
C4 C5 C12 . . 118.3(4) ?
C6 C5 C12 . . 121.7(4) ?
C7 C6 C5 . . 122.8(4) ?
C7 C6 C11 . . 118.5(4) ?
C5 C6 C11 . . 118.7(4) ?
C8 C7 C6 . . 122.1(5) ?
C8 C7 H7 . . 119.0 ?
C6 C7 H7 . . 119.0 ?
C7 C8 C9 . . 119.5(5) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 120.8(5) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C11 . . 121.2(5) ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C2 C11 C10 . . 122.6(4) ?
C2 C11 C6 . . 119.6(4) ?
C10 C11 C6 . . 117.8(4) ?
O3 C12 O4 . . 121.9(4) ?
O3 C12 C5 . . 118.4(5) ?
O4 C12 C5 . . 119.7(4) ?
O3 C12 Cd1 . 4 53.6(3) ?
O4 C12 Cd1 . 4 68.3(3) ?
C5 C12 Cd1 . 4 172.0(4) ?
C14 C13 H13A . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C14 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N1 C14 N2 . . 110.0(4) ?
N1 C14 C13 . . 125.6(4) ?
N2 C14 C13 . . 124.4(5) ?
C16 C15 N1 . . 109.5(5) ?
C16 C15 H15 . . 125.2 ?
N1 C15 H15 . . 125.2 ?
C15 C16 N2 . . 105.8(5) ?
C15 C16 H16 . . 127.1 ?
N2 C16 H16 . . 127.1 ?
C18 C17 C22 . . 120.8(5) ?
C18 C17 N2 . . 122.0(5) ?
C22 C17 N2 . . 117.2(5) ?
C17 C18 C19 . . 119.7(5) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 119.4(5) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C19 C20 C21 . . 121.1(5) ?
C19 C20 O5 . . 118.6(5) ?
C21 C20 O5 . . 120.2(5) ?
C22 C21 C20 . . 119.2(5) ?
C22 C21 H21 . . 120.4 ?
C20 C21 H21 . . 120.4 ?
C17 C22 C21 . . 119.6(5) ?
C17 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C24 C23 C28 . . 121.2(5) ?
C24 C23 O5 . . 121.1(5) ?
C28 C23 O5 . . 117.8(5) ?
C23 C24 C25 . . 119.2(5) ?
C23 C24 H24 . . 120.4 ?
C25 C24 H24 . . 120.4 ?
C26 C25 C24 . . 120.2(5) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C27 C26 C25 . . 119.8(5) ?
C27 C26 N3 . . 121.2(5) ?
C25 C26 N3 . . 118.9(5) ?
C26 C27 C28 . . 120.5(5) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C23 C28 C27 . . 119.0(6) ?
C23 C28 H28 . . 120.5 ?
C27 C28 H28 . . 120.5 ?
C30 C29 H29A . . 109.5 ?
C30 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C30 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
N4 C30 N3 . . 110.2(4) ?
N4 C30 C29 . . 126.2(5) ?
N3 C30 C29 . . 123.5(4) ?
C32 C31 N3 . . 105.8(5) ?
C32 C31 H31 . . 127.1 ?
N3 C31 H31 . . 127.1 ?
C31 C32 N4 . . 110.0(4) ?
C31 C32 H32 . . 125.0 ?
N4 C32 H32 . . 125.0 ?
O1 Cd1 N1 . . 118.37(17) ?
O1 Cd1 N4 . 2_675 97.78(19) ?
N1 Cd1 N4 . 2_675 121.12(16) ?
O1 Cd1 O3 . 3_554 97.2(2) ?
N1 Cd1 O3 . 3_554 103.80(19) ?
N4 Cd1 O3 2_675 3_554 116.65(19) ?
O1 Cd1 O4 . 3_554 147.02(19) ?
N1 Cd1 O4 . 3_554 86.17(17) ?
N4 Cd1 O4 2_675 3_554 85.83(14) ?
O3 Cd1 O4 3_554 3_554 53.26(14) ?
O1 Cd1 C12 . 3_554 122.09(19) ?
N1 Cd1 C12 . 3_554 95.70(15) ?
N4 Cd1 C12 2_675 3_554 102.46(15) ?
O3 Cd1 C12 3_554 3_554 26.09(15) ?
O4 Cd1 C12 3_554 3_554 27.18(14) ?
C14 N1 C15 . . 106.7(4) ?
C14 N1 Cd1 . . 129.6(3) ?
C15 N1 Cd1 . . 123.5(4) ?
C14 N2 C16 . . 108.0(5) ?
C14 N2 C17 . . 127.0(5) ?
C16 N2 C17 . . 124.5(5) ?
C30 N3 C31 . . 108.3(4) ?
C30 N3 C26 . . 126.3(4) ?
C31 N3 C26 . . 125.4(4) ?
C30 N4 C32 . . 105.7(4) ?
C30 N4 Cd1 . 2_674 129.8(3) ?
C32 N4 Cd1 . 2_674 123.5(3) ?
C1 O1 Cd1 . . 115.4(4) ?
C12 O3 Cd1 . 4 100.4(3) ?
C12 O4 Cd1 . 4 84.5(3) ?
C20 O5 C23 . . 117.5(4) ?
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 O1 . 1.210(7) ?
C1 O2 . 1.234(8) ?
C1 C2 . 1.513(6) ?
C2 C3 . 1.376(7) ?
C2 C11 . 1.410(7) ?
C3 C4 . 1.405(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.355(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.423(6) ?
C5 C12 . 1.506(6) ?
C6 C7 . 1.411(7) ?
C6 C11 . 1.429(6) ?
C7 C8 . 1.344(8) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.409(8) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.353(8) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.419(6) ?
C10 H10 . 0.9300 ?
C12 O3 . 1.224(6) ?
C12 O4 . 1.257(6) ?
C12 Cd1 4 2.739(4) ?
C13 C14 . 1.488(8) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 N1 . 1.310(6) ?
C14 N2 . 1.344(6) ?
C15 C16 . 1.337(9) ?
C15 N1 . 1.381(7) ?
C15 H15 . 0.9300 ?
C16 N2 . 1.380(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.377(7) ?
C17 C22 . 1.375(8) ?
C17 N2 . 1.446(7) ?
C18 C19 . 1.382(8) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.371(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.382(7) ?
C20 O5 . 1.385(6) ?
C21 C22 . 1.384(8) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.366(8) ?
C23 C28 . 1.368(8) ?
C23 O5 . 1.390(6) ?
C24 C25 . 1.376(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.366(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.371(8) ?
C26 N3 . 1.445(6) ?
C27 C28 . 1.371(8) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.492(7) ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 N4 . 1.328(6) ?
C30 N3 . 1.342(6) ?
C31 C32 . 1.342(8) ?
C31 N3 . 1.376(6) ?
C31 H31 . 0.9300 ?
C32 N4 . 1.386(7) ?
C32 H32 . 0.9300 ?
Cd1 O1 . 2.164(4) ?
Cd1 N1 . 2.213(4) ?
Cd1 N4 2_675 2.242(4) ?
Cd1 O3 3_554 2.240(4) ?
Cd1 O4 3_554 2.557(4) ?
Cd1 C12 3_554 2.739(4) ?
N4 Cd1 2_674 2.242(4) ?
O3 Cd1 4 2.240(4) ?
O4 Cd1 4 2.557(4) ?
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
C21 H21 O1 3_664 0.93 2.31 3.207(7) 162.2
C25 H25 O5 3_754 0.93 2.53 3.295(7) 140.3
C32 H32 O4 4_674 0.93 2.58 3.175(7) 122.3
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
O1 C1 C2 C3 . . . . -33.8(8) ?
O2 C1 C2 C3 . . . . 138.7(7) ?
O1 C1 C2 C11 . . . . 143.4(6) ?
O2 C1 C2 C11 . . . . -44.1(9) ?
C11 C2 C3 C4 . . . . 1.9(9) ?
C1 C2 C3 C4 . . . . 179.2(6) ?
C2 C3 C4 C5 . . . . -1.9(10) ?
C3 C4 C5 C6 . . . . 0.3(9) ?
C3 C4 C5 C12 . . . . 178.9(6) ?
C4 C5 C6 C7 . . . . -178.6(5) ?
C12 C5 C6 C7 . . . . 2.7(7) ?
C4 C5 C6 C11 . . . . 1.3(7) ?
C12 C5 C6 C11 . . . . -177.4(4) ?
C5 C6 C7 C8 . . . . 179.3(5) ?
C11 C6 C7 C8 . . . . -0.6(7) ?
C6 C7 C8 C9 . . . . 0.1(9) ?
C7 C8 C9 C10 . . . . 0.6(10) ?
C8 C9 C10 C11 . . . . -0.7(10) ?
C3 C2 C11 C10 . . . . 177.8(6) ?
C1 C2 C11 C10 . . . . 0.7(8) ?
C3 C2 C11 C6 . . . . -0.3(8) ?
C1 C2 C11 C6 . . . . -177.5(5) ?
C9 C10 C11 C2 . . . . -178.0(6) ?
C9 C10 C11 C6 . . . . 0.2(8) ?
C7 C6 C11 C2 . . . . 178.7(5) ?
C5 C6 C11 C2 . . . . -1.2(7) ?
C7 C6 C11 C10 . . . . 0.4(7) ?
C5 C6 C11 C10 . . . . -179.5(5) ?
C4 C5 C12 O3 . . . . 50.3(8) ?
C6 C5 C12 O3 . . . . -131.0(6) ?
C4 C5 C12 O4 . . . . -130.1(6) ?
C6 C5 C12 O4 . . . . 48.6(7) ?
N1 C15 C16 N2 . . . . 0.3(7) ?
C22 C17 C18 C19 . . . . -2.1(9) ?
N2 C17 C18 C19 . . . . 175.7(5) ?
C17 C18 C19 C20 . . . . -0.3(8) ?
C18 C19 C20 C21 . . . . 3.3(9) ?
C18 C19 C20 O5 . . . . -179.8(5) ?
C19 C20 C21 C22 . . . . -3.9(9) ?
O5 C20 C21 C22 . . . . 179.3(6) ?
C18 C17 C22 C21 . . . . 1.6(10) ?
N2 C17 C22 C21 . . . . -176.3(6) ?
C20 C21 C22 C17 . . . . 1.4(10) ?
C28 C23 C24 C25 . . . . 2.6(10) ?
O5 C23 C24 C25 . . . . -178.0(6) ?
C23 C24 C25 C26 . . . . -1.1(10) ?
C24 C25 C26 C27 . . . . -0.5(10) ?
C24 C25 C26 N3 . . . . -177.3(6) ?
C25 C26 C27 C28 . . . . 0.5(10) ?
N3 C26 C27 C28 . . . . 177.3(6) ?
C24 C23 C28 C27 . . . . -2.6(11) ?
O5 C23 C28 C27 . . . . 178.1(6) ?
C26 C27 C28 C23 . . . . 1.0(11) ?
N3 C31 C32 N4 . . . . 0.3(7) ?
N2 C14 N1 C15 . . . . 0.6(6) ?
C13 C14 N1 C15 . . . . -178.5(5) ?
N2 C14 N1 Cd1 . . . . 174.4(3) ?
C13 C14 N1 Cd1 . . . . -4.7(8) ?
C16 C15 N1 C14 . . . . -0.6(7) ?
C16 C15 N1 Cd1 . . . . -174.9(4) ?
N1 C14 N2 C16 . . . . -0.4(6) ?
C13 C14 N2 C16 . . . . 178.7(5) ?
N1 C14 N2 C17 . . . . 171.8(5) ?
C13 C14 N2 C17 . . . . -9.1(8) ?
C15 C16 N2 C14 . . . . 0.0(7) ?
C15 C16 N2 C17 . . . . -172.4(5) ?
C18 C17 N2 C14 . . . . 73.6(7) ?
C22 C17 N2 C14 . . . . -108.5(7) ?
C18 C17 N2 C16 . . . . -115.4(7) ?
C22 C17 N2 C16 . . . . 62.5(8) ?
N4 C30 N3 C31 . . . . 0.7(6) ?
C29 C30 N3 C31 . . . . 179.2(6) ?
N4 C30 N3 C26 . . . . -177.2(5) ?
C29 C30 N3 C26 . . . . 1.3(9) ?
C32 C31 N3 C30 . . . . -0.6(7) ?
C32 C31 N3 C26 . . . . 177.3(5) ?
C27 C26 N3 C30 . . . . -88.8(7) ?
C25 C26 N3 C30 . . . . 88.0(7) ?
C27 C26 N3 C31 . . . . 93.6(7) ?
C25 C26 N3 C31 . . . . -89.6(7) ?
N3 C30 N4 C32 . . . . -0.5(6) ?
C29 C30 N4 C32 . . . . -178.9(6) ?
N3 C30 N4 Cd1 . . . 2_674 -169.2(3) ?
C29 C30 N4 Cd1 . . . 2_674 12.4(8) ?
C31 C32 N4 C30 . . . . 0.1(6) ?
C31 C32 N4 Cd1 . . . 2_674 169.7(4) ?
O2 C1 O1 Cd1 . . . . 11.7(10) ?
C2 C1 O1 Cd1 . . . . -176.0(4) ?
O4 C12 O3 Cd1 . . . 4 0.0(7) ?
C5 C12 O3 Cd1 . . . 4 179.6(4) ?
O3 C12 O4 Cd1 . . . 4 0.0(6) ?
C5 C12 O4 Cd1 . . . 4 -179.6(4) ?
C19 C20 O5 C23 . . . . 134.5(5) ?
C21 C20 O5 C23 . . . . -48.5(7) ?
C24 C23 O5 C20 . . . . -32.7(8) ?
C28 C23 O5 C20 . . . . 146.6(6) ?
