#------------------------------------------------------------------------------
#$Date: 2016-06-17 04:51:47 +0300 (Fri, 17 Jun 2016) $
#$Revision: 183638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/04/2020479.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_2020479
loop_
_publ_author_name
'Zhang, Zhi-Liang'
'Liu, Jia-Cheng'
_publ_section_title
;
 A new one-dimensional cadmium(II) coordination polymer incorporating
 4-[4-(1H-imidazol-1-yl)phenyl]pyridine and
 5-hydroxybenzene-1,3-dicarboxylate ligands
;
_journal_coeditor_code           FN3215
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              389
_journal_page_last               392
_journal_paper_doi               10.1107/S2053229616004587
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C8 H4 O5) (C14 H12 N3)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C36 H28 Cd N6 O6, H2 O'
_chemical_formula_sum            'C36 H30 Cd N6 O7'
_chemical_formula_weight         771.06
_chemical_name_systematic
'catena-Poly[[[aqua{4-[4-(1H-imidazol-1-yl-κN³)phenyl]pyridine}cadmium(II)]-μ-5-hydroxybenzene-1,3-dicarboxylato-κ³O¹,O^1'^:O³] monohydrate]'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.755(4)
_cell_angle_beta                 99.029(5)
_cell_angle_gamma                95.042(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9863(4)
_cell_length_b                   10.3722(5)
_cell_length_c                   15.7502(7)
_cell_measurement_reflns_used    7368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5029
_cell_measurement_theta_min      3.1222
_cell_volume                     1603.32(13)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11317
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.129
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7969
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0289
_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)+(0.0318P)²+0.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                5707
_reflns_number_total             6291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fn3215sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020479.cif.'
_cod_database_code               2020479
_cod_database_fobs_code          2020479
_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   0.771
_shelx_estimated_absorpt_t_max   0.797
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 0.8071(2) 0.2728(2) 0.90705(15) 0.0330(5) Uani d 1
H H1 0.8086 0.3253 0.8603 0.040 Uiso calc 1
C C2 0.9156(2) 0.2549(2) 0.96616(15) 0.0322(5) Uani d 1
H H2 1.0047 0.2907 0.9676 0.039 Uiso calc 1
C C3 0.7338(2) 0.1437(2) 0.99689(15) 0.0295(5) Uani d 1
H H3 0.6774 0.0895 1.0248 0.035 Uiso calc 1
C C4 0.1449(3) 0.2412(2) 0.78415(16) 0.0370(6) Uani d 1
H H4 0.1174 0.2261 0.8370 0.044 Uiso calc 1
C C5 0.0615(2) 0.2658(3) 0.71204(16) 0.0368(6) Uani d 1
H H5 -0.0320 0.2710 0.7059 0.044 Uiso calc 1
C C6 0.2706(3) 0.2665(3) 0.68687(16) 0.0377(6) Uani d 1
H H6 0.3458 0.2728 0.6586 0.045 Uiso calc 1
C C7 1.2812(3) -0.0029(3) 1.47052(16) 0.0406(6) Uani d 1
H H7 1.2855 0.0332 1.5258 0.049 Uiso calc 1
C C8 1.1981(3) 0.0484(3) 1.40408(16) 0.0384(6) Uani d 1
H H8 1.1471 0.1161 1.4151 0.046 Uiso calc 1
C C9 1.1913(2) -0.0019(2) 1.32065(15) 0.0299(5) Uani d 1
C C10 1.2711(2) -0.1024(3) 1.30983(15) 0.0343(6) Uani d 1
H H10 1.2718 -0.1384 1.2551 0.041 Uiso calc 1
C C11 1.3484(2) -0.1481(3) 1.37969(15) 0.0364(6) Uani d 1
H H11 1.3995 -0.2166 1.3706 0.044 Uiso calc 1
C C12 0.0179(3) 0.4426(2) 0.15817(16) 0.0364(6) Uani d 1
H H12 0.0807 0.4500 0.1204 0.044 Uiso calc 1
C C13 0.0637(2) 0.4141(2) 0.24226(16) 0.0340(6) Uani d 1
H H13 0.1555 0.4048 0.2602 0.041 Uiso calc 1
C C14 -0.0281(2) 0.3993(2) 0.29992(15) 0.0294(5) Uani d 1
C C15 -0.1633(2) 0.4139(2) 0.26798(15) 0.0330(5) Uani d 1
H H15 -0.2294 0.4029 0.3034 0.040 Uiso calc 1
C C16 -0.1992(2) 0.4447(2) 0.18335(15) 0.0350(6) Uani d 1
H H16 -0.2901 0.4556 0.1636 0.042 Uiso calc 1
C C17 0.0161(2) 0.3685(2) 0.39079(15) 0.0307(5) Uani d 1
C C18 0.1464(2) 0.4107(3) 0.43354(16) 0.0383(6) Uani d 1
H H18 0.2065 0.4581 0.4042 0.046 Uiso calc 1
C C19 0.1882(2) 0.3836(3) 0.51815(16) 0.0398(6) Uani d 1
H H19 0.2751 0.4139 0.5457 0.048 Uiso calc 1
C C20 0.1009(2) 0.3116(2) 0.56174(15) 0.0320(5) Uani d 1
C C21 -0.0285(2) 0.2682(3) 0.52087(16) 0.0369(6) Uani d 1
H H21 -0.0876 0.2193 0.5502 0.044 Uiso calc 1
C C22 -0.0699(2) 0.2973(3) 0.43654(16) 0.0356(6) Uani d 1
H H22 -0.1576 0.2685 0.4098 0.043 Uiso calc 1
C C23 0.9476(2) 0.1282(2) 1.09904(14) 0.0276(5) Uani d 1
C C24 1.0810(2) 0.1036(3) 1.09647(15) 0.0339(6) Uani d 1
H H24 1.1180 0.1146 1.0462 0.041 Uiso calc 1
C C25 1.1582(2) 0.0629(3) 1.16904(15) 0.0352(6) Uani d 1
H H25 1.2477 0.0460 1.1673 0.042 Uiso calc 1
C C26 1.1055(2) 0.0462(2) 1.24510(15) 0.0303(5) Uani d 1
C C27 0.9714(2) 0.0714(2) 1.24604(15) 0.0310(5) Uani d 1
H H27 0.9344 0.0614 1.2964 0.037 Uiso calc 1
C C28 0.8922(2) 0.1110(2) 1.17361(15) 0.0312(5) Uani d 1
H H28 0.8021 0.1260 1.1748 0.037 Uiso calc 1
C C29 0.5459(2) 0.4491(2) 0.79281(15) 0.0267(5) Uani d 1
C C30 0.5340(2) 0.5771(2) 0.75120(13) 0.0233(5) Uani d 1
C C31 0.5242(2) 0.5830(2) 0.66271(14) 0.0272(5) Uani d 1
H H31 0.5343 0.5097 0.6297 0.033 Uiso calc 1
C C32 0.4995(2) 0.6981(2) 0.62325(14) 0.0286(5) Uani d 1
C C33 0.4868(2) -0.0752(2) 0.81420(14) 0.0256(5) Uani d 1
C C34 0.4870(2) -0.1921(2) 0.67279(14) 0.0277(5) Uani d 1
H H34 0.4707 -0.1149 0.6463 0.033 Uiso calc 1
C C35 0.4984(2) -0.1965(2) 0.76162(13) 0.0227(4) Uani d 1
C C36 0.5216(2) -0.3125(2) 0.80058(14) 0.0239(5) Uani d 1
H H36 0.5289 -0.3164 0.8600 0.029 Uiso calc 1
Cd Cd1 0.47879(2) 0.20674(2) 0.85471(2) 0.02486(6) Uani d 1
N N1 0.69323(19) 0.20182(19) 0.92609(12) 0.0304(4) Uani d 1
N N2 0.86848(18) 0.17278(19) 1.02407(12) 0.0278(4) Uani d 1
N N3 1.3554(2) -0.1008(2) 1.46020(13) 0.0354(5) Uani d 1
N N4 0.2763(2) 0.2415(2) 0.76850(13) 0.0358(5) Uani d 1
N N5 0.14254(19) 0.2819(2) 0.64895(12) 0.0323(5) Uani d 1
N N6 -0.1111(2) 0.4599(2) 0.12818(13) 0.0354(5) Uani d 1
O O1 0.56899(17) 0.35329(15) 0.74880(10) 0.0349(4) Uani d 1
O O2 0.52448(17) 0.44150(16) 0.86949(10) 0.0350(4) Uani d 1
O O3 0.46282(18) 0.02488(16) 0.77267(11) 0.0382(4) Uani d 1
O O4 0.50274(17) -0.07717(16) 0.89424(10) 0.0353(4) Uani d 1
O O5 0.36295(17) 0.19246(17) 0.96874(10) 0.0377(4) Uani d 1
H H5A 0.3412 0.2660 0.9833 0.056 Uiso d 1
H H5B 0.4042 0.1636 1.0154 0.056 Uiso d 1
O O44 0.4871(2) 0.69915(18) 0.53596(10) 0.0465(5) Uani d 1
H H44 0.4564 0.7664 0.5193 0.070 Uiso calc 1
O O1W 0.25935(19) 0.41602(18) 0.01315(12) 0.0424(4) Uani d 1
H H1WA 0.3283 0.4623 0.0401 0.064 Uiso d 1
H H1WB 0.2151 0.4611 -0.0237 0.064 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'
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'
H H 0.0000 0.0000 '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
C2 C1 N1 . . 109.8(2)
C2 C1 H1 . . 125.1
N1 C1 H1 . . 125.1
C1 C2 N2 . . 106.2(2)
C1 C2 H2 . . 126.9
N2 C2 H2 . . 126.9
N1 C3 N2 . . 111.1(2)
N1 C3 H3 . . 124.4
N2 C3 H3 . . 124.4
C5 C4 N4 . . 110.2(2)
C5 C4 H4 . . 124.9
N4 C4 H4 . . 124.9
C4 C5 N5 . . 106.3(2)
C4 C5 H5 . . 126.9
N5 C5 H5 . . 126.9
N4 C6 N5 . . 111.9(2)
N4 C6 H6 . . 124.0
N5 C6 H6 . . 124.0
N3 C7 C8 . . 123.9(2)
N3 C7 H7 . . 118.0
C8 C7 H7 . . 118.0
C7 C8 C9 . . 119.4(2)
C7 C8 H8 . . 120.3
C9 C8 H8 . . 120.3
C10 C9 C8 . . 116.6(2)
C10 C9 C26 . . 119.9(2)
C8 C9 C26 . . 123.5(2)
C11 C10 C9 . . 119.8(2)
C11 C10 H10 . . 120.1
C9 C10 H10 . . 120.1
N3 C11 C10 . . 124.1(2)
N3 C11 H11 . . 117.9
C10 C11 H11 . . 117.9
N6 C12 C13 . . 123.7(2)
N6 C12 H12 . . 118.2
C13 C12 H12 . . 118.2
C12 C13 C14 . . 119.7(2)
C12 C13 H13 . . 120.2
C14 C13 H13 . . 120.2
C15 C14 C13 . . 116.6(2)
C15 C14 C17 . . 121.7(2)
C13 C14 C17 . . 121.7(2)
C16 C15 C14 . . 119.6(2)
C16 C15 H15 . . 120.2
C14 C15 H15 . . 120.2
N6 C16 C15 . . 123.8(2)
N6 C16 H16 . . 118.1
C15 C16 H16 . . 118.1
C22 C17 C18 . . 117.4(2)
C22 C17 C14 . . 121.6(2)
C18 C17 C14 . . 121.1(2)
C19 C18 C17 . . 121.6(2)
C19 C18 H18 . . 119.2
C17 C18 H18 . . 119.2
C20 C19 C18 . . 119.7(2)
C20 C19 H19 . . 120.1
C18 C19 H19 . . 120.1
C19 C20 C21 . . 119.9(2)
C19 C20 N5 . . 120.5(2)
C21 C20 N5 . . 119.6(2)
C22 C21 C20 . . 119.9(2)
C22 C21 H21 . . 120.1
C20 C21 H21 . . 120.1
C21 C22 C17 . . 121.5(2)
C21 C22 H22 . . 119.2
C17 C22 H22 . . 119.2
C24 C23 C28 . . 120.4(2)
C24 C23 N2 . . 119.1(2)
C28 C23 N2 . . 120.5(2)
C25 C24 C23 . . 119.2(2)
C25 C24 H24 . . 120.4
C23 C24 H24 . . 120.4
C24 C25 C26 . . 121.5(2)
C24 C25 H25 . . 119.2
C26 C25 H25 . . 119.2
C27 C26 C25 . . 118.2(2)
C27 C26 C9 . . 122.3(2)
C25 C26 C9 . . 119.4(2)
C28 C27 C26 . . 121.0(2)
C28 C27 H27 . . 119.5
C26 C27 H27 . . 119.5
C27 C28 C23 . . 119.7(2)
C27 C28 H28 . . 120.2
C23 C28 H28 . . 120.2
O1 C29 O2 . . 122.8(2)
O1 C29 C30 . . 118.9(2)
O2 C29 C30 . . 118.1(2)
C31 C30 C36 . 1_565 119.8(2)
C31 C30 C29 . . 120.0(2)
C36 C30 C29 1_565 . 119.98(19)
C30 C31 C32 . . 120.2(2)
C30 C31 H31 . . 119.9
C32 C31 H31 . . 119.9
O44 C32 C31 . . 118.4(2)
O44 C32 C34 . 1_565 121.8(2)
C31 C32 C34 . 1_565 119.8(2)
O4 C33 O3 . . 123.8(2)
O4 C33 C35 . . 119.8(2)
O3 C33 C35 . . 116.4(2)
C32 C34 C35 1_545 . 120.6(2)
C32 C34 H34 1_545 . 119.7
C35 C34 H34 . . 119.7
C34 C35 C36 . . 119.3(2)
C34 C35 C33 . . 119.6(2)
C36 C35 C33 . . 121.15(19)
C30 C36 C35 1_545 . 120.3(2)
C30 C36 H36 1_545 . 119.8
C35 C36 H36 . . 119.8
O3 Cd1 N1 . . 99.32(7)
O3 Cd1 O5 . . 114.82(6)
N1 Cd1 O5 . . 99.12(6)
O3 Cd1 N4 . . 83.79(7)
N1 Cd1 N4 . . 169.72(7)
O5 Cd1 N4 . . 88.32(7)
O3 Cd1 O2 . . 148.76(6)
N1 Cd1 O2 . . 85.67(6)
O5 Cd1 O2 . . 94.49(6)
N4 Cd1 O2 . . 86.68(7)
O3 Cd1 O1 . . 95.95(6)
N1 Cd1 O1 . . 89.59(6)
O5 Cd1 O1 . . 145.86(6)
N4 Cd1 O1 . . 80.32(7)
O2 Cd1 O1 . . 53.05(5)
C3 N1 C1 . . 105.88(19)
C3 N1 Cd1 . . 128.52(15)
C1 N1 Cd1 . . 125.30(16)
C3 N2 C2 . . 107.05(19)
C3 N2 C23 . . 126.84(19)
C2 N2 C23 . . 126.11(19)
C7 N3 C11 . . 116.2(2)
C6 N4 C4 . . 105.4(2)
C6 N4 Cd1 . . 121.94(16)
C4 N4 Cd1 . . 132.70(17)
C6 N5 C5 . . 106.3(2)
C6 N5 C20 . . 126.5(2)
C5 N5 C20 . . 127.2(2)
C12 N6 C16 . . 116.6(2)
C29 O1 Cd1 . . 89.25(13)
C29 O2 Cd1 . . 92.37(13)
C33 O3 Cd1 . . 114.28(15)
Cd1 O5 H5A . . 110.8
Cd1 O5 H5B . . 117.3
H5A O5 H5B . . 104.9
C32 O44 H44 . . 109.5
H1WA O1W H1WB . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.344(3)
C1 N1 . 1.378(3)
C1 H1 . 0.9300
C2 N2 . 1.375(3)
C2 H2 . 0.9300
C3 N1 . 1.309(3)
C3 N2 . 1.350(3)
C3 H3 . 0.9300
C4 C5 . 1.344(3)
C4 N4 . 1.373(3)
C4 H4 . 0.9300
C5 N5 . 1.382(3)
C5 H5 . 0.9300
C6 N4 . 1.313(3)
C6 N5 . 1.349(3)
C6 H6 . 0.9300
C7 N3 . 1.329(3)
C7 C8 . 1.381(4)
C7 H7 . 0.9300
C8 C9 . 1.389(3)
C8 H8 . 0.9300
C9 C10 . 1.388(3)
C9 C26 . 1.480(3)
C10 C11 . 1.364(3)
C10 H10 . 0.9300
C11 N3 . 1.335(3)
C11 H11 . 0.9300
C12 N6 . 1.330(3)
C12 C13 . 1.381(3)
C12 H12 . 0.9300
C13 C14 . 1.391(3)
C13 H13 . 0.9300
C14 C15 . 1.388(3)
C14 C17 . 1.483(3)
C15 C16 . 1.380(3)
C15 H15 . 0.9300
C16 N6 . 1.333(3)
C16 H16 . 0.9300
C17 C22 . 1.385(3)
C17 C18 . 1.394(3)
C18 C19 . 1.377(3)
C18 H18 . 0.9300
C19 C20 . 1.377(3)
C19 H19 . 0.9300
C20 C21 . 1.380(3)
C20 N5 . 1.423(3)
C21 C22 . 1.379(3)
C21 H21 . 0.9300
C22 H22 . 0.9300
C23 C24 . 1.385(3)
C23 C28 . 1.384(3)
C23 N2 . 1.427(3)
C24 C25 . 1.375(3)
C24 H24 . 0.9300
C25 C26 . 1.391(3)
C25 H25 . 0.9300
C26 C27 . 1.390(3)
C27 C28 . 1.377(3)
C27 H27 . 0.9300
C28 H28 . 0.9300
C29 O1 . 1.252(3)
C29 O2 . 1.263(3)
C29 C30 . 1.504(3)
C30 C31 . 1.386(3)
C30 C36 1_565 1.390(3)
C31 C32 . 1.385(3)
C31 H31 . 0.9300
C32 O44 . 1.361(3)
C32 C34 1_565 1.387(3)
C33 O4 . 1.247(3)
C33 O3 . 1.264(3)
C33 C35 . 1.508(3)
C34 C32 1_545 1.387(3)
C34 C35 . 1.388(3)
C34 H34 . 0.9300
C35 C36 . 1.389(3)
C36 C30 1_545 1.390(3)
C36 H36 . 0.9300
Cd1 O3 . 2.2330(16)
Cd1 N1 . 2.2626(19)
Cd1 O5 . 2.2857(15)
Cd1 N4 . 2.315(2)
Cd1 O2 . 2.4348(16)
Cd1 O1 . 2.5081(16)
O5 H5A . 0.8458
O5 H5B . 0.8601
O44 H44 . 0.8200
O1W H1WA . 0.8500
O1W H1WB . 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
O1W H1WB N6 2_565 0.85 2.04 2.877(3) 168.9
O1W H1WA O2 2_666 0.85 2.05 2.878(2) 166.1
O44 H44 N3 1_464 0.82 1.95 2.757(3) 166.7
O5 H5B O4 2_657 0.86 1.87 2.724(2) 170.7
O5 H5A O1W 1_556 0.85 1.90 2.736(3) 169.5
C16 H16 O2 2_566 0.93 2.64 3.539(3) 162.1
C11 H11 O1 2_757 0.93 2.40 3.142(3) 136.9
C6 H6 O1 . 0.93 2.51 3.034(3) 116.1
C3 H3 O4 2_657 0.93 2.36 3.171(3) 145.7
C3 H3 O4 2_657 0.93 2.36 3.171(3) 145.7
C6 H6 O1 . 0.93 2.51 3.034(3) 116.1
C11 H11 O1 2_757 0.93 2.40 3.142(3) 136.9
C16 H16 O2 2_566 0.93 2.64 3.539(3) 162.1
O5 H5A O1W 1_556 0.85 1.90 2.736(3) 169.5
O5 H5B O4 2_657 0.86 1.87 2.724(2) 170.7
O44 H44 N3 1_464 0.82 1.95 2.757(3) 166.7
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_4
_geom_torsion
N1 C1 C2 N2 . . -1.0(3)
N4 C4 C5 N5 . . 0.1(3)
N3 C7 C8 C9 . . -1.1(4)
C7 C8 C9 C10 . . -0.3(4)
C7 C8 C9 C26 . . 180.0(2)
C8 C9 C10 C11 . . 1.3(4)
C26 C9 C10 C11 . . -178.9(2)
C9 C10 C11 N3 . . -1.2(4)
N6 C12 C13 C14 . . 1.5(4)
C12 C13 C14 C15 . . 0.4(4)
C12 C13 C14 C17 . . 179.9(2)
C13 C14 C15 C16 . . -1.6(3)
C17 C14 C15 C16 . . 178.9(2)
C14 C15 C16 N6 . . 1.2(4)
C15 C14 C17 C22 . . 29.9(4)
C13 C14 C17 C22 . . -149.6(3)
C15 C14 C17 C18 . . -150.0(2)
C13 C14 C17 C18 . . 30.5(4)
C22 C17 C18 C19 . . -0.5(4)
C14 C17 C18 C19 . . 179.4(2)
C17 C18 C19 C20 . . 1.1(4)
C18 C19 C20 C21 . . -0.8(4)
C18 C19 C20 N5 . . 179.5(2)
C19 C20 C21 C22 . . -0.1(4)
N5 C20 C21 C22 . . 179.6(2)
C20 C21 C22 C17 . . 0.8(4)
C18 C17 C22 C21 . . -0.5(4)
C14 C17 C22 C21 . . 179.7(2)
C28 C23 C24 C25 . . -0.5(4)
N2 C23 C24 C25 . . 178.9(2)
C23 C24 C25 C26 . . -0.2(4)
C24 C25 C26 C27 . . 0.3(4)
C24 C25 C26 C9 . . 178.0(2)
C10 C9 C26 C27 . . 135.3(3)
C8 C9 C26 C27 . . -45.0(3)
C10 C9 C26 C25 . . -42.3(3)
C8 C9 C26 C25 . . 137.4(3)
C25 C26 C27 C28 . . 0.4(4)
C9 C26 C27 C28 . . -177.2(2)
C26 C27 C28 C23 . . -1.2(4)
C24 C23 C28 C27 . . 1.2(4)
N2 C23 C28 C27 . . -178.2(2)
O1 C29 C30 C31 . . 11.5(3)
O2 C29 C30 C31 . . -164.6(2)
O1 C29 C30 C36 . 1_565 -173.8(2)
O2 C29 C30 C36 . 1_565 10.2(3)
C36 C30 C31 C32 1_565 . -1.3(3)
C29 C30 C31 C32 . . 173.5(2)
C30 C31 C32 O44 . . -178.3(2)
C30 C31 C32 C34 . 1_565 1.2(3)
C32 C34 C35 C36 1_545 . -0.5(3)
C32 C34 C35 C33 1_545 . 178.96(19)
O4 C33 C35 C34 . . -176.96(19)
O3 C33 C35 C34 . . 2.0(3)
O4 C33 C35 C36 . . 2.5(3)
O3 C33 C35 C36 . . -178.58(19)
C34 C35 C36 C30 . 1_545 0.4(3)
C33 C35 C36 C30 . 1_545 -179.08(18)
N2 C3 N1 C1 . . -0.5(3)
N2 C3 N1 Cd1 . . -174.36(15)
C2 C1 N1 C3 . . 0.9(3)
C2 C1 N1 Cd1 . . 175.03(16)
N1 C3 N2 C2 . . -0.1(3)
N1 C3 N2 C23 . . 179.4(2)
C1 C2 N2 C3 . . 0.6(3)
C1 C2 N2 C23 . . -178.8(2)
C24 C23 N2 C3 . . 144.9(2)
C28 C23 N2 C3 . . -35.7(4)
C24 C23 N2 C2 . . -35.7(3)
C28 C23 N2 C2 . . 143.7(2)
C8 C7 N3 C11 . . 1.3(4)
C10 C11 N3 C7 . . -0.1(4)
N5 C6 N4 C4 . . -0.2(3)
N5 C6 N4 Cd1 . . 179.33(16)
C5 C4 N4 C6 . . 0.0(3)
C5 C4 N4 Cd1 . . -179.41(18)
N4 C6 N5 C5 . . 0.3(3)
N4 C6 N5 C20 . . 179.1(2)
C4 C5 N5 C6 . . -0.2(3)
C4 C5 N5 C20 . . -179.0(2)
C19 C20 N5 C6 . . -30.1(4)
C21 C20 N5 C6 . . 150.2(3)
C19 C20 N5 C5 . . 148.5(3)
C21 C20 N5 C5 . . -31.2(4)
C13 C12 N6 C16 . . -2.0(4)
C15 C16 N6 C12 . . 0.6(4)
O2 C29 O1 Cd1 . . 16.1(2)
C30 C29 O1 Cd1 . . -159.74(17)
O1 C29 O2 Cd1 . . -16.7(2)
C30 C29 O2 Cd1 . . 159.25(17)
O4 C33 O3 Cd1 . . 7.9(3)
C35 C33 O3 Cd1 . . -171.02(13)
