#------------------------------------------------------------------------------
#$Date: 2018-07-24 09:49:26 +0300 (Tue, 24 Jul 2018) $
#$Revision: 209234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/11/2021188.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_2021188
loop_
_publ_author_name
'Li, Fenfang'
'Zhu, Miaoli'
'Lu, Liping'
_publ_section_title
;
 A two-dimensional cadmium(II) coordination polymer constructed from
 4-carboxy-1-(4-carboxylatobenzyl)-2-propyl-1H-imidazole-5-carboxylate
 and 1-(4-carboxylatobenzyl)-2-propyl-1H-imidazole-4-carboxylate
 ligands
;
_journal_coeditor_code           KY3143
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618010239
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cd2 (C15 H14 N2 O4) (C16 H14 N2 O6) (H2 O)], H2 O'
_chemical_formula_moiety         'C31 H30 Cd2 N4 O11, H2 O'
_chemical_formula_sum            'C31 H32 Cd2 N4 O12'
_chemical_formula_weight         877.40
_chemical_name_systematic
'Poly[[aqua[μ₃-4-carboxy-1-(4-carboxylatobenzyl)-2-propyl-1H-imidazole-5-carboxylato-κ⁵O¹O^1'^:N³,O⁴:O⁵][μ₄-1-(4-carboxylatobenzyl)-2-propyl-1H-imidazole-4-carboxylato-κ⁷N³,O⁴:O⁴,O^4'^:O¹,O^1'^:O¹]cadmium(II)] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 109.9860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2716(5)
_cell_length_b                   26.9672(11)
_cell_length_c                   11.3809(5)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.96
_cell_volume                     3251.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
BAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8004
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+12.2789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                6956
_reflns_number_total             8004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3143sup1.cif
_cod_data_source_block           I
_cod_database_code               2021188
_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   0.820
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd Cd1 -0.07148(3) 0.14182(2) -0.03212(3) 0.03578(9) Uani d 1
Cd Cd2 0.57375(3) 0.06124(2) 0.97164(3) 0.02978(9) Uani d 1
N N1 -0.0046(4) 0.19672(14) 0.1350(3) 0.0345(8) Uani d 1
N N2 0.0650(4) 0.23923(14) 0.3097(3) 0.0364(9) Uani d 1
N N3 0.0442(3) 0.07866(14) 0.0794(3) 0.0301(8) Uani d 1
N N4 0.1733(3) 0.02251(15) 0.1936(3) 0.0309(8) Uani d 1
O O1 0.0616(4) 0.20142(15) -0.0751(4) 0.0573(10) Uani d 1
O O2 0.1766(5) 0.26818(18) -0.0133(4) 0.0681(13) Uani d 1
H H2 0.193(8) 0.286(3) 0.063(8) 0.102 Uiso d 1
O O3 0.2561(4) 0.31613(15) 0.1811(4) 0.0628(11) Uani d 1
O O4 0.2620(4) 0.31090(14) 0.3779(4) 0.0553(10) Uani d 1
O O5 0.5288(3) 0.11135(15) 0.7916(3) 0.0497(9) Uani d 1
O O6 0.4056(4) 0.11631(16) 0.9033(3) 0.0520(10) Uani d 1
O O7 -0.2132(3) 0.08439(12) 0.0015(3) 0.0350(7) Uani d 1
O O8 -0.2315(3) 0.00929(12) 0.0642(3) 0.0401(8) Uani d 1
O O9 0.4695(3) -0.00770(16) 0.8655(3) 0.0487(9) Uani d 1
O O10 0.3803(3) -0.08025(14) 0.8220(3) 0.0444(8) Uani d 1
O O11 -0.0705(4) 0.10708(19) -0.2151(4) 0.0730(14) Uani d 1
H H11A -0.108890 0.129852 -0.259823 0.110 Uiso d 1
H H11B -0.008245 0.100232 -0.233587 0.110 Uiso d 1
C C1 -0.0118(5) 0.20180(18) 0.2471(4) 0.0391(11) Uani d 1
C C2 0.0785(4) 0.23190(17) 0.1227(4) 0.0361(10) Uani d 1
C C3 0.1233(4) 0.25888(16) 0.2307(4) 0.0367(10) Uani d 1
C C4 0.0807(5) 0.25454(19) 0.4377(4) 0.0451(12) Uani d 1
H H4A 0.000259 0.251476 0.450592 0.054 Uiso calc 1
H H4B 0.105125 0.289196 0.448085 0.054 Uiso calc 1
C C5 0.1794(4) 0.22400(17) 0.5370(4) 0.0351(10) Uani d 1
C C6 0.2787(5) 0.20132(17) 0.5129(4) 0.0386(10) Uani d 1
H H6 0.289401 0.206287 0.436310 0.046 Uiso calc 1
C C7 0.3623(4) 0.17119(17) 0.6020(4) 0.0346(10) Uani d 1
H H7 0.428092 0.155702 0.584463 0.042 Uiso calc 1
C C8 0.3483(4) 0.16415(17) 0.7166(4) 0.0348(10) Uani d 1
C C9 0.2524(5) 0.1884(2) 0.7428(5) 0.0496(13) Uani d 1
H H9 0.244708 0.185016 0.821138 0.060 Uiso calc 1
C C10 0.1670(5) 0.2181(2) 0.6524(5) 0.0482(13) Uani d 1
H H10 0.101656 0.233853 0.670056 0.058 Uiso calc 1
C C11 0.4344(4) 0.12860(19) 0.8103(4) 0.0371(10) Uani d 1
C C12 0.1048(5) 0.2332(2) 0.0038(5) 0.0463(12) Uani d 1
C C13 0.2211(5) 0.29881(18) 0.2659(5) 0.0442(12) Uani d 1
C C14 -0.0854(7) 0.1685(3) 0.3010(6) 0.070(2) Uani d 1
H H14A -0.157693 0.155353 0.234468 0.084 Uiso calc 1
H H14B -0.116151 0.187141 0.357594 0.084 Uiso calc 1
C C15 0.0008(8) 0.1245(3) 0.3737(7) 0.092(3) Uani d 1
H H15A 0.032692 0.107001 0.316196 0.110 Uiso calc 1
H H15B 0.072821 0.138413 0.439136 0.110 Uiso calc 1
C C16 -0.0607(12) 0.0889(5) 0.4299(12) 0.170(6) Uani d 1
H H16A -0.116348 0.068304 0.365737 0.255 Uiso calc 1
H H16B -0.108278 0.106231 0.472590 0.255 Uiso calc 1
H H16C 0.002088 0.068581 0.488424 0.255 Uiso calc 1
C C17 0.1649(4) 0.06624(17) 0.1321(4) 0.0305(9) Uani d 1
C C18 -0.0255(4) 0.04161(16) 0.1067(4) 0.0263(8) Uani d 1
C C19 0.0533(4) 0.00655(18) 0.1776(4) 0.0312(9) Uani d 1
H H19 0.030465 -0.022403 0.208848 0.037 Uiso calc 1
C C20 0.2892(4) -0.0061(2) 0.2571(4) 0.0357(10) Uani d 1
H H20A 0.360529 0.011159 0.246737 0.043 Uiso calc 1
H H20B 0.282549 -0.038167 0.216856 0.043 Uiso calc 1
C C21 0.3145(4) -0.01387(17) 0.3947(4) 0.0295(9) Uani d 1
C C22 0.3169(5) 0.02490(19) 0.4746(4) 0.0415(11) Uani d 1
H H22 0.295669 0.056702 0.442770 0.050 Uiso calc 1
C C23 0.3507(5) 0.01668(19) 0.6020(4) 0.0421(11) Uani d 1
H H23 0.355316 0.043256 0.655509 0.051 Uiso calc 1
C C24 0.3774(4) -0.03032(17) 0.6500(4) 0.0301(9) Uani d 1
C C25 0.3715(5) -0.06960(19) 0.5703(4) 0.0386(10) Uani d 1
H H25 0.387338 -0.101682 0.601773 0.046 Uiso calc 1
C C26 0.3417(4) -0.06109(18) 0.4431(4) 0.0375(10) Uani d 1
H H26 0.340179 -0.087496 0.390037 0.045 Uiso calc 1
C C27 0.4111(4) -0.03978(19) 0.7878(4) 0.0334(10) Uani d 1
C C28 -0.1652(4) 0.04459(17) 0.0563(4) 0.0281(9) Uani d 1
C C29 0.2710(4) 0.09756(19) 0.1242(5) 0.0402(11) Uani d 1
H H29A 0.242470 0.115901 0.046168 0.048 Uiso calc 1
H H29B 0.339397 0.076073 0.122472 0.048 Uiso calc 1
C C30 0.3213(5) 0.1340(2) 0.2316(5) 0.0514(13) Uani d 1
H H30A 0.250883 0.151083 0.244228 0.062 Uiso calc 1
H H30B 0.365705 0.115878 0.307470 0.062 Uiso calc 1
C C31 0.4098(6) 0.1720(2) 0.2085(7) 0.0659(17) Uani d 1
H H31A 0.484431 0.155703 0.205656 0.099 Uiso calc 1
H H31B 0.432507 0.195950 0.274935 0.099 Uiso calc 1
H H31C 0.368419 0.188439 0.130361 0.099 Uiso calc 1
O O12 0.1523(5) 0.07501(19) 0.7973(5) 0.0934(18) Uani d 1
H H12A 0.215293 0.091191 0.835614 0.140 Uiso d 1
H H12B 0.153742 0.049765 0.837890 0.140 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
O4 Cd1 N3 4_565 . 158.94(14)
O4 Cd1 O11 4_565 . 94.71(15)
N3 Cd1 O11 . . 91.22(14)
O4 Cd1 N1 4_565 . 89.88(14)
N3 Cd1 N1 . . 93.29(13)
O11 Cd1 N1 . . 154.88(17)
O4 Cd1 O7 4_565 . 86.48(13)
N3 Cd1 O7 . . 72.84(11)
O11 Cd1 O7 . . 95.36(16)
N1 Cd1 O7 . . 109.59(13)
O4 Cd1 O1 4_565 . 90.59(16)
N3 Cd1 O1 . . 110.17(14)
O11 Cd1 O1 . . 83.65(17)
N1 Cd1 O1 . . 71.60(13)
O7 Cd1 O1 . . 176.83(13)
O10 Cd2 O9 3_657 . 127.94(13)
O10 Cd2 O6 3_657 . 94.18(13)
O9 Cd2 O6 . . 97.40(15)
O10 Cd2 O5 3_657 . 132.08(14)
O9 Cd2 O5 . . 95.00(13)
O6 Cd2 O5 . . 55.60(12)
O10 Cd2 O7 3_657 1_656 86.08(12)
O9 Cd2 O7 . 1_656 126.29(12)
O6 Cd2 O7 . 1_656 123.07(13)
O5 Cd2 O7 . 1_656 83.15(11)
O10 Cd2 O8 3_657 1_656 80.53(12)
O9 Cd2 O8 . 1_656 89.19(12)
O6 Cd2 O8 . 1_656 173.25(13)
O5 Cd2 O8 . 1_656 125.50(12)
O7 Cd2 O8 1_656 1_656 52.74(11)
O10 Cd2 O9 3_657 3_657 53.57(12)
O9 Cd2 O9 . 3_657 74.45(12)
O6 Cd2 O9 . 3_657 105.73(13)
O5 Cd2 O9 . 3_657 157.92(12)
O7 Cd2 O9 1_656 3_657 118.80(10)
O8 Cd2 O9 1_656 3_657 74.55(12)
O10 Cd2 C11 3_657 . 115.25(14)
O9 Cd2 C11 . . 96.50(14)
O6 Cd2 C11 . . 27.89(13)
O5 Cd2 C11 . . 27.71(13)
O7 Cd2 C11 1_656 . 104.22(13)
O8 Cd2 C11 1_656 . 152.85(14)
O9 Cd2 C11 3_657 . 132.55(14)
O10 Cd2 C27 3_657 3_657 26.73(14)
O9 Cd2 C27 . 3_657 101.49(14)
O6 Cd2 C27 . 3_657 103.54(13)
O5 Cd2 C27 . 3_657 155.23(14)
O7 Cd2 C27 1_656 3_657 101.30(11)
O8 Cd2 C27 1_656 3_657 73.54(12)
O9 Cd2 C27 3_657 3_657 27.06(13)
C11 Cd2 C27 . 3_657 130.46(14)
C1 N1 C2 . . 107.3(4)
C1 N1 Cd1 . . 138.7(3)
C2 N1 Cd1 . . 113.5(3)
C1 N2 C3 . . 107.6(4)
C1 N2 C4 . . 124.6(4)
C3 N2 C4 . . 127.9(4)
C17 N3 C18 . . 107.0(4)
C17 N3 Cd1 . . 138.7(3)
C18 N3 Cd1 . . 114.3(3)
C17 N4 C19 . . 108.2(3)
C17 N4 C20 . . 126.9(4)
C19 N4 C20 . . 124.7(4)
C12 O1 Cd1 . . 116.7(4)
C12 O2 H2 . . 100(5)
C13 O4 Cd1 . 4_666 125.8(4)
C11 O5 Cd2 . . 90.4(3)
C11 O6 Cd2 . . 92.0(3)
C28 O7 Cd1 . . 116.0(3)
C28 O7 Cd2 . 1_454 95.1(3)
Cd1 O7 Cd2 . 1_454 148.80(14)
C28 O8 Cd2 . 1_454 90.2(3)
C27 O9 Cd2 . . 167.8(3)
C27 O9 Cd2 . 3_657 86.4(3)
Cd2 O9 Cd2 . 3_657 105.55(11)
C27 O10 Cd2 . 3_657 97.8(3)
Cd1 O11 H11A . . 95.3
Cd1 O11 H11B . . 126.6
H11A O11 H11B . . 109.0
N1 C1 N2 . . 110.3(4)
N1 C1 C14 . . 124.4(5)
N2 C1 C14 . . 125.1(5)
C3 C2 N1 . . 109.3(4)
C3 C2 C12 . . 133.0(5)
N1 C2 C12 . . 117.7(4)
C2 C3 N2 . . 105.6(4)
C2 C3 C13 . . 129.5(5)
N2 C3 C13 . . 124.8(4)
N2 C4 C5 . . 113.2(4)
N2 C4 H4A . . 108.9
C5 C4 H4A . . 108.9
N2 C4 H4B . . 108.9
C5 C4 H4B . . 108.9
H4A C4 H4B . . 107.8
C10 C5 C6 . . 119.4(4)
C10 C5 C4 . . 118.8(4)
C6 C5 C4 . . 121.7(4)
C5 C6 C7 . . 120.5(4)
C5 C6 H6 . . 119.7
C7 C6 H6 . . 119.7
C8 C7 C6 . . 120.2(4)
C8 C7 H7 . . 119.9
C6 C7 H7 . . 119.9
C7 C8 C9 . . 119.3(4)
C7 C8 C11 . . 120.0(4)
C9 C8 C11 . . 120.6(4)
C8 C9 C10 . . 120.4(5)
C8 C9 H9 . . 119.8
C10 C9 H9 . . 119.8
C5 C10 C9 . . 120.0(5)
C5 C10 H10 . . 120.0
C9 C10 H10 . . 120.0
O5 C11 O6 . . 121.9(4)
O5 C11 C8 . . 119.7(4)
O6 C11 C8 . . 118.3(4)
O5 C11 Cd2 . . 61.8(3)
O6 C11 Cd2 . . 60.1(3)
C8 C11 Cd2 . . 176.1(3)
O1 C12 O2 . . 120.9(5)
O1 C12 C2 . . 120.3(5)
O2 C12 C2 . . 118.9(5)
O4 C13 O3 . . 126.1(5)
O4 C13 C3 . . 116.5(5)
O3 C13 C3 . . 117.4(4)
C1 C14 C15 . . 109.8(6)
C1 C14 H14A . . 109.7
C15 C14 H14A . . 109.7
C1 C14 H14B . . 109.7
C15 C14 H14B . . 109.7
H14A C14 H14B . . 108.2
C16 C15 C14 . . 115.3(8)
C16 C15 H15A . . 108.5
C14 C15 H15A . . 108.5
C16 C15 H15B . . 108.5
C14 C15 H15B . . 108.5
H15A C15 H15B . . 107.5
C15 C16 H16A . . 109.5
C15 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C15 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
N3 C17 N4 . . 109.4(4)
N3 C17 C29 . . 123.3(4)
N4 C17 C29 . . 127.4(4)
C19 C18 N3 . . 109.5(4)
C19 C18 C28 . . 131.3(4)
N3 C18 C28 . . 119.2(4)
C18 C19 N4 . . 106.0(4)
C18 C19 H19 . . 127.0
N4 C19 H19 . . 127.0
N4 C20 C21 . . 113.8(3)
N4 C20 H20A . . 108.8
C21 C20 H20A . . 108.8
N4 C20 H20B . . 108.8
C21 C20 H20B . . 108.8
H20A C20 H20B . . 107.7
C26 C21 C22 . . 119.0(4)
C26 C21 C20 . . 118.8(4)
C22 C21 C20 . . 122.2(4)
C21 C22 C23 . . 120.4(5)
C21 C22 H22 . . 119.8
C23 C22 H22 . . 119.8
C24 C23 C22 . . 120.6(4)
C24 C23 H23 . . 119.7
C22 C23 H23 . . 119.7
C23 C24 C25 . . 119.5(4)
C23 C24 C27 . . 121.0(4)
C25 C24 C27 . . 119.5(4)
C24 C25 C26 . . 119.9(4)
C24 C25 H25 . . 120.1
C26 C25 H25 . . 120.1
C21 C26 C25 . . 120.7(4)
C21 C26 H26 . . 119.7
C25 C26 H26 . . 119.7
O10 C27 O9 . . 121.3(4)
O10 C27 C24 . . 118.4(4)
O9 C27 C24 . . 120.3(4)
O10 C27 Cd2 . 3_657 55.5(2)
O9 C27 Cd2 . 3_657 66.6(2)
C24 C27 Cd2 . 3_657 169.4(3)
O8 C28 O7 . . 121.5(4)
O8 C28 C18 . . 121.3(4)
O7 C28 C18 . . 117.1(4)
C17 C29 C30 . . 113.9(4)
C17 C29 H29A . . 108.8
C30 C29 H29A . . 108.8
C17 C29 H29B . . 108.8
C30 C29 H29B . . 108.8
H29A C29 H29B . . 107.7
C31 C30 C29 . . 112.7(5)
C31 C30 H30A . . 109.1
C29 C30 H30A . . 109.1
C31 C30 H30B . . 109.1
C29 C30 H30B . . 109.1
H30A C30 H30B . . 107.8
C30 C31 H31A . . 109.5
C30 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C30 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
H12A O12 H12B . . 107.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O4 4_565 2.210(4)
Cd1 N3 . 2.254(4)
Cd1 O11 . 2.287(4)
Cd1 N1 . 2.323(4)
Cd1 O7 . 2.348(3)
Cd1 O1 . 2.360(4)
Cd2 O10 3_657 2.284(3)
Cd2 O9 . 2.308(4)
Cd2 O6 . 2.323(4)
Cd2 O5 . 2.361(3)
Cd2 O7 1_656 2.390(3)
Cd2 O8 1_656 2.512(3)
Cd2 O9 3_657 2.525(4)
Cd2 C11 . 2.677(5)
Cd2 C27 3_657 2.746(4)
N1 C1 . 1.313(6)
N1 C2 . 1.374(6)
N2 C1 . 1.362(6)
N2 C3 . 1.387(6)
N2 C4 . 1.466(6)
N3 C17 . 1.328(5)
N3 C18 . 1.371(5)
N4 C17 . 1.358(6)
N4 C19 . 1.371(5)
N4 C20 . 1.476(5)
O1 C12 . 1.216(6)
O2 C12 . 1.301(6)
O2 H2 . 0.96(8)
O3 C13 . 1.251(7)
O4 C13 . 1.242(6)
O5 C11 . 1.245(6)
O6 C11 . 1.253(6)
O7 C28 . 1.266(5)
O8 C28 . 1.233(5)
O9 C27 . 1.252(6)
O10 C27 . 1.247(6)
O11 H11A . 0.8201
O11 H11B . 0.8200
C1 C14 . 1.489(8)
C2 C3 . 1.368(6)
C2 C12 . 1.480(7)
C3 C13 . 1.494(7)
C4 C5 . 1.528(6)
C4 H4A . 0.9700
C4 H4B . 0.9700
C5 C10 . 1.376(7)
C5 C6 . 1.382(7)
C6 C7 . 1.387(6)
C6 H6 . 0.9300
C7 C8 . 1.379(6)
C7 H7 . 0.9300
C8 C9 . 1.381(7)
C8 C11 . 1.513(6)
C9 C10 . 1.396(7)
C9 H9 . 0.9300
C10 H10 . 0.9300
C14 C15 . 1.577(8)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C16 . 1.455(8)
C15 H15A . 0.9700
C15 H15B . 0.9700
C16 H16A . 0.9600
C16 H16B . 0.9600
C16 H16C . 0.9600
C17 C29 . 1.492(6)
C18 C19 . 1.358(6)
C18 C28 . 1.482(5)
C19 H19 . 0.9300
C20 C21 . 1.507(5)
C20 H20A . 0.9700
C20 H20B . 0.9700
C21 C26 . 1.380(6)
C21 C22 . 1.380(6)
C22 C23 . 1.386(6)
C22 H22 . 0.9300
C23 C24 . 1.372(7)
C23 H23 . 0.9300
C24 C25 . 1.381(6)
C24 C27 . 1.503(5)
C25 C26 . 1.389(6)
C25 H25 . 0.9300
C26 H26 . 0.9300
C29 C30 . 1.520(7)
C29 H29A . 0.9700
C29 H29B . 0.9700
C30 C31 . 1.513(8)
C30 H30A . 0.9700
C30 H30B . 0.9700
C31 H31A . 0.9600
C31 H31B . 0.9600
C31 H31C . 0.9600
O12 H12A . 0.8200
O12 H12B . 0.8201
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
O2 H2 O3 . 0.95(9) 1.52(8) 2.453(6) 164(9) y
O11 H11A O3 4_565 0.82 2.05 2.815(6) 155.7 y
O11 H11B O12 1_554 0.82 1.85 2.615(7) 154.4 y
C4 H4B O4 . 0.97 2.25 2.811(7) 115.6 y
C19 H19 O11 3 0.93 2.32 3.091(7) 139.5 y
C19 H19 O12 3_556 0.93 2.48 3.278(8) 143.5 y
O12 H12A O6 . 0.82 2.13 2.914(7) 160.8 y
O12 H12B O8 3_556 0.82 1.97 2.736(6) 155.4 y
C15 H15A Cg2 . 0.97 2.86 3.813(8) 168 y
C15 H15B Cg4 . 0.97 2.90 3.857(8) 171 y
C30 H30A Cg1 . 0.97 2.95 3.872(6) 159 y
Cg1 . Cg4 4_565 . . 3.714(3) . y
Cg2 . Cg2 3 . . 3.835(3) . y
Cg3 . Cg3 3_656 . . 3.879(3) . y
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_4
_geom_torsion
C2 N1 C1 N2 . . -0.4(5)
Cd1 N1 C1 N2 . . 170.7(3)
C2 N1 C1 C14 . . -175.7(5)
Cd1 N1 C1 C14 . . -4.7(8)
C3 N2 C1 N1 . . 0.3(5)
C4 N2 C1 N1 . . -179.4(4)
C3 N2 C1 C14 . . 175.6(5)
C4 N2 C1 C14 . . -4.1(8)
C1 N1 C2 C3 . . 0.3(5)
Cd1 N1 C2 C3 . . -173.3(3)
C1 N1 C2 C12 . . 178.9(4)
Cd1 N1 C2 C12 . . 5.3(5)
N1 C2 C3 N2 . . -0.1(5)
C12 C2 C3 N2 . . -178.4(5)
N1 C2 C3 C13 . . 175.7(4)
C12 C2 C3 C13 . . -2.6(9)
C1 N2 C3 C2 . . -0.2(5)
C4 N2 C3 C2 . . 179.6(4)
C1 N2 C3 C13 . . -176.2(4)
C4 N2 C3 C13 . . 3.5(7)
C1 N2 C4 C5 . . 85.2(6)
C3 N2 C4 C5 . . -94.5(6)
N2 C4 C5 C10 . . -151.7(5)
N2 C4 C5 C6 . . 26.8(7)
C10 C5 C6 C7 . . 2.6(7)
C4 C5 C6 C7 . . -175.8(5)
C5 C6 C7 C8 . . -0.9(7)
C6 C7 C8 C9 . . -1.8(7)
C6 C7 C8 C11 . . 175.9(4)
C7 C8 C9 C10 . . 2.8(8)
C11 C8 C9 C10 . . -174.8(5)
C6 C5 C10 C9 . . -1.5(8)
C4 C5 C10 C9 . . 176.9(5)
C8 C9 C10 C5 . . -1.2(9)
Cd2 O5 C11 O6 . . 2.0(5)
Cd2 O5 C11 C8 . . -175.9(4)
Cd2 O6 C11 O5 . . -2.0(5)
Cd2 O6 C11 C8 . . 175.9(4)
C7 C8 C11 O5 . . 10.4(7)
C9 C8 C11 O5 . . -171.9(5)
C7 C8 C11 O6 . . -167.5(5)
C9 C8 C11 O6 . . 10.2(7)
Cd1 O1 C12 O2 . . -178.4(4)
Cd1 O1 C12 C2 . . 3.0(7)
C3 C2 C12 O1 . . 172.4(5)
N1 C2 C12 O1 . . -5.9(7)
C3 C2 C12 O2 . . -6.2(9)
N1 C2 C12 O2 . . 175.5(5)
Cd1 O4 C13 O3 4_666 . -9.9(8)
Cd1 O4 C13 C3 4_666 . 168.4(3)
C2 C3 C13 O4 . . -166.7(5)
N2 C3 C13 O4 . . 8.4(7)
C2 C3 C13 O3 . . 11.7(8)
N2 C3 C13 O3 . . -173.2(5)
N1 C1 C14 C15 . . 90.6(7)
N2 C1 C14 C15 . . -84.0(7)
C1 C14 C15 C16 . . -179.4(8)
C18 N3 C17 N4 . . -0.8(5)
Cd1 N3 C17 N4 . . 176.9(3)
C18 N3 C17 C29 . . -179.5(4)
Cd1 N3 C17 C29 . . -1.9(7)
C19 N4 C17 N3 . . 0.8(5)
C20 N4 C17 N3 . . 175.4(4)
C19 N4 C17 C29 . . 179.5(4)
C20 N4 C17 C29 . . -6.0(7)
C17 N3 C18 C19 . . 0.5(5)
Cd1 N3 C18 C19 . . -177.8(3)
C17 N3 C18 C28 . . -178.1(4)
Cd1 N3 C18 C28 . . 3.6(5)
N3 C18 C19 N4 . . 0.0(5)
C28 C18 C19 N4 . . 178.4(4)
C17 N4 C19 C18 . . -0.5(5)
C20 N4 C19 C18 . . -175.2(4)
C17 N4 C20 C21 . . 120.4(5)
C19 N4 C20 C21 . . -65.9(6)
N4 C20 C21 C26 . . 130.6(5)
N4 C20 C21 C22 . . -52.3(6)
C26 C21 C22 C23 . . 2.4(7)
C20 C21 C22 C23 . . -174.7(4)
C21 C22 C23 C24 . . -2.6(8)
C22 C23 C24 C25 . . 0.6(8)
C22 C23 C24 C27 . . -178.5(4)
C23 C24 C25 C26 . . 1.6(7)
C27 C24 C25 C26 . . -179.3(4)
C22 C21 C26 C25 . . -0.2(7)
C20 C21 C26 C25 . . 177.0(4)
C24 C25 C26 C21 . . -1.8(7)
Cd2 O10 C27 O9 3_657 . 10.8(5)
Cd2 O10 C27 C24 3_657 . -169.8(3)
Cd2 O9 C27 O10 . . -178.1(13)
Cd2 O9 C27 O10 3_657 . -9.7(4)
Cd2 O9 C27 C24 . . 2.5(18)
Cd2 O9 C27 C24 3_657 . 171.0(4)
Cd2 O9 C27 Cd2 . 3_657 -168.4(16)
C23 C24 C27 O10 . . 148.3(5)
C25 C24 C27 O10 . . -30.8(6)
C23 C24 C27 O9 . . -32.3(6)
C25 C24 C27 O9 . . 148.6(5)
C23 C24 C27 Cd2 . 3_657 95.8(19)
C25 C24 C27 Cd2 . 3_657 -83.2(19)
Cd2 O8 C28 O7 1_454 . -6.9(4)
Cd2 O8 C28 C18 1_454 . 175.3(3)
Cd1 O7 C28 O8 . . -170.3(3)
Cd2 O7 C28 O8 1_454 . 7.2(4)
Cd1 O7 C28 C18 . . 7.6(5)
Cd2 O7 C28 C18 1_454 . -174.8(3)
C19 C18 C28 O8 . . -8.1(7)
N3 C18 C28 O8 . . 170.2(4)
C19 C18 C28 O7 . . 174.0(4)
N3 C18 C28 O7 . . -7.7(6)
N3 C17 C29 C30 . . 91.6(6)
N4 C17 C29 C30 . . -86.9(6)
C17 C29 C30 C31 . . -168.5(5)

_cod_database_fobs_code 2021188
