#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/79/2017905.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2017905
loop_
_publ_author_name
'Li, Jie'
'Li, Chuanjiang'
'Wang, Zi-Liang'
_publ_section_title
;
 Poly[[(μ₂-biphenyl-2,4'-dicarboxylato)[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene]cadmium(II)]
 0.15-hydrate]
;
_journal_coeditor_code           SU3055
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m384
_journal_page_last               m386
_journal_paper_doi               10.1107/S0108270110045774
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C14 H8 O4) (C14 H14 N4)] , 0.15H2 O'
_chemical_formula_moiety         'C28 H22 Cd N4 O4, 0.15(H2 O)'
_chemical_formula_sum            'C28 H22.3 Cd N4 O4.15'
_chemical_formula_weight         593.61
_chemical_name_systematic
;
Poly[[(μ₂-biphenyl-2,4'-dicarboxylate-
κ⁴O²,O^2'^:O⁴,O^4'^)[μ₂-1,4-
bis(imidazol-1-ylmethyl)benzene-κ²N³:N^3'^]cadmium(II)]
0.15-hydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.635(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0099(9)
_cell_length_b                   12.5580(10)
_cell_length_c                   19.2362(15)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.81
_cell_measurement_theta_min      2.60
_cell_volume                     2622.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;
TOPOS (Blatov et al., 2000) and PLATON (Spek, 2009)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3° wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17539
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.8702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1198.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0507P)²+0.3260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3405
_reflns_number_total             5157
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su3055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H22.30 Cd N4 O4.15'
_cod_database_code               2017905
_cod_database_fobs_code          2017905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.48950(4) 0.76870(3) 0.16128(2) 0.04401(18) Uani d . 1 . .
C C1 0.4151(6) 0.9738(5) 0.0717(3) 0.0539(18) Uani d . 1 . .
H H1 0.4536 0.9409 0.0380 0.065 Uiso calc R 1 A .
C C2 0.3539(6) 1.0659(5) 0.0629(3) 0.0552(18) Uani d . 1 A .
H H2 0.3406 1.1074 0.0222 0.066 Uiso calc R 1 . .
C C3 0.3533(5) 1.0068(5) 0.1674(3) 0.0472(16) Uani d . 1 . .
H H3 0.3395 1.0017 0.2137 0.057 Uiso calc R 1 A .
C C4 0.2428(6) 1.1802(5) 0.1389(4) 0.0538(17) Uani d . 1 . .
H H4A 0.2569 1.2369 0.1069 0.065 Uiso calc R 1 A .
H H4B 0.2715 1.2048 0.1866 0.065 Uiso calc R 1 . .
C C5 0.1055(6) 1.1581(5) 0.1301(4) 0.0502(17) Uani d . 1 . .
C C6 0.0360(7) 1.1344(6) 0.0670(4) 0.067(2) Uani d . 1 . .
H H6 0.0735 1.1291 0.0273 0.080 Uiso calc R 1 A .
C C7 -0.0893(6) 1.1178(6) 0.0605(4) 0.070(2) Uani d . 1 . .
H H7 -0.1346 1.1009 0.0166 0.084 Uiso calc R 1 . .
C C8 -0.1467(6) 1.1260(6) 0.1168(4) 0.075(2) Uani d . 1 . .
C C9 -0.0788(8) 1.1498(7) 0.1802(5) 0.096(3) Uani d . 1 . .
H H9 -0.1172 1.1563 0.2196 0.115 Uiso calc R 1 . .
C C10 0.0484(7) 1.1647(6) 0.1871(4) 0.078(2) Uani d . 1 . .
H H10 0.0943 1.1793 0.2312 0.094 Uiso calc R 1 A .
C C11 -0.2855(7) 1.1040(7) 0.1092(5) 0.101(3) Uani d . 1 . .
H H11A -0.3213 1.1059 0.0596 0.121 Uiso calc R 1 . .
H H11B -0.2974 1.0328 0.1265 0.121 Uiso calc R 1 . .
C C12 -0.3779(6) 1.1691(6) 0.2114(4) 0.063(2) Uani d . 1 . .
H H12 -0.3577 1.1094 0.2396 0.075 Uiso calc R 1 . .
C C13 -0.4486(7) 1.3191(7) 0.1753(4) 0.072(2) Uani d . 1 A .
H H13 -0.4866 1.3854 0.1733 0.086 Uiso calc R 1 . .
C C14 -0.3966(9) 1.2748(8) 0.1227(5) 0.094(3) Uani d . 1 A .
H H14 -0.3933 1.3043 0.0787 0.113 Uiso calc R 1 . .
N N1 0.4127(5) 0.9354(4) 0.1376(3) 0.0484(13) Uani d . 1 . .
N N2 0.3144(4) 1.0875(4) 0.1253(3) 0.0400(12) Uani d . 1 A .
N N3 -0.3505(5) 1.1795(6) 0.1471(4) 0.077(2) Uani d . 1 . .
N N4 -0.4364(5) 1.2516(4) 0.2309(3) 0.0556(15) Uani d . 1 . .
C C15 0.8610(9) 0.7788(14) 0.1395(10) 0.041(10) Uani d PGD 0.55 A 1
C C16 0.9314(14) 0.8647(14) 0.1686(12) 0.047(6) Uani d PGD 0.55 A 1
H H16 0.8943 0.9206 0.1888 0.057 Uiso calc PR 0.55 A 1
C C17 1.0573(14) 0.8669(14) 0.1675(13) 0.058(8) Uani d PGD 0.55 A 1
H H17 1.1044 0.9243 0.1869 0.069 Uiso calc PR 0.55 A 1
C C18 1.1127(9) 0.7833(14) 0.1373(12) 0.048(7) Uani d PGD 0.55 A 1
H H18 1.1970 0.7847 0.1365 0.057 Uiso calc PR 0.55 A 1
C C19 1.0423(11) 0.6974(11) 0.1082(9) 0.057(6) Uani d PGD 0.55 A 1
H H19 1.0794 0.6414 0.0879 0.068 Uiso calc PR 0.55 A 1
C C20 0.9164(10) 0.6952(10) 0.1093(8) 0.034(5) Uani d PGD 0.55 A 1
C C21 0.7271(14) 0.779(3) 0.1468(15) 0.046(13) Uani d PD 0.55 A 1
O O1 0.6597(10) 0.8518(9) 0.1170(8) 0.083(4) Uani d PD 0.55 A 1
O O2 0.6877(11) 0.7066(8) 0.1813(7) 0.060(4) Uani d PD 0.55 A 1
C C22 0.8373(7) 0.6100(6) 0.0663(4) 0.041(4) Uani d PGD 0.55 A 1
C C23 0.7331(8) 0.6406(5) 0.0194(4) 0.050(3) Uani d PGD 0.55 A 1
H H23 0.7081 0.7114 0.0173 0.061 Uiso calc PR 0.55 A 1
C C24 0.6662(6) 0.5654(6) -0.0242(4) 0.045(3) Uani d PGD 0.55 A 1
H H24 0.5964 0.5858 -0.0555 0.054 Uiso calc PR 0.55 A 1
C C25 0.7036(7) 0.4595(6) -0.0209(4) 0.047(5) Uani d PGD 0.55 A 1
C C26 0.8078(7) 0.4289(5) 0.0260(5) 0.055(3) Uani d PGD 0.55 A 1
H H26 0.8328 0.3580 0.0281 0.066 Uiso calc PR 0.55 A 1
C C27 0.8747(6) 0.5041(7) 0.0696(4) 0.049(3) Uani d PGD 0.55 A 1
H H27 0.9445 0.4836 0.1009 0.059 Uiso calc PR 0.55 A 1
C C28 0.638(4) 0.3794(16) -0.0734(13) 0.048(11) Uani d PD 0.55 . 1
O O3 0.5664(12) 0.4125(11) -0.1272(7) 0.066(4) Uani d PD 0.55 . 1
O O4 0.6481(11) 0.2828(9) -0.0564(7) 0.059(3) Uani d PD 0.55 . 1
C C15' 0.8632(13) 0.7777(18) 0.1340(11) 0.050(13) Uani d PGD 0.45 A 2
C C16' 0.939(2) 0.8458(19) 0.1786(13) 0.056(9) Uani d PGD 0.45 A 2
H H16' 0.9060 0.8902 0.2093 0.068 Uiso calc PR 0.45 A 2
C C17' 1.065(2) 0.848(2) 0.1775(16) 0.063(10) Uani d PGD 0.45 A 2
H H17' 1.1160 0.8934 0.2073 0.076 Uiso calc PR 0.45 A 2
C C18' 1.1149(12) 0.782(2) 0.1316(16) 0.12(2) Uani d PGD 0.45 A 2
H H18' 1.1991 0.7828 0.1308 0.146 Uiso calc PR 0.45 A 2
C C19' 1.0388(15) 0.7134(18) 0.0869(12) 0.067(8) Uani d PGD 0.45 A 2
H H19' 1.0722 0.6690 0.0563 0.081 Uiso calc PR 0.45 A 2
C C20' 0.9130(14) 0.7114(14) 0.0881(9) 0.038(6) Uani d PGD 0.45 A 2
C C21' 0.7274(17) 0.782(3) 0.1377(16) 0.046(16) Uani d PD 0.45 A 2
O O1' 0.6485(12) 0.8009(10) 0.0837(6) 0.052(3) Uani d PD 0.45 A 2
O O2' 0.6970(14) 0.7672(12) 0.1971(7) 0.059(4) Uani d PD 0.45 A 2
C C22' 0.8391(9) 0.6268(7) 0.0440(5) 0.037(5) Uani d PGD 0.45 A 2
C C23' 0.7519(9) 0.5676(8) 0.0718(4) 0.051(4) Uani d PGD 0.45 A 2
H H23' 0.7392 0.5799 0.1177 0.061 Uiso calc PR 0.45 A 2
C C24' 0.6838(8) 0.4900(7) 0.0310(6) 0.055(4) Uani d PGD 0.45 A 2
H H24' 0.6255 0.4504 0.0496 0.066 Uiso calc PR 0.45 A 2
C C25' 0.7028(9) 0.4716(7) -0.0376(5) 0.038(6) Uani d PGD 0.45 A 2
C C26' 0.7900(9) 0.5308(8) -0.0655(4) 0.056(4) Uani d PGD 0.45 A 2
H H26' 0.8027 0.5185 -0.1114 0.067 Uiso calc PR 0.45 A 2
C C27' 0.8581(8) 0.6084(7) -0.0247(5) 0.053(4) Uani d PGD 0.45 A 2
H H27' 0.9165 0.6480 -0.0433 0.063 Uiso calc PR 0.45 A 2
C C28' 0.623(4) 0.390(2) -0.0823(10) 0.051(13) Uani d PD 0.45 . 2
O O3' 0.6179(15) 0.3926(13) -0.1483(8) 0.078(5) Uani d PD 0.45 . 2
O O4' 0.5864(12) 0.3096(11) -0.0530(8) 0.066(4) Uani d PD 0.45 . 2
O O1W 0.751(3) 0.948(2) 0.3017(16) 0.069(9) Uani d P 0.15 . .
H H1W1 0.7375 0.8986 0.2736 0.082 Uiso d PR 0.15 . .
H H1W2 0.7124 0.9959 0.3170 0.082 Uiso d PR 0.15 . .
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'
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'
Cd Cd -0.8075 1.2024 '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
N4 Cd1 O2' 2_545 . 97.0(4) ?
N4 Cd1 N1 2_545 . 97.27(18) ?
O2' Cd1 N1 . . 112.9(4) ?
N4 Cd1 O2 2_545 . 101.5(4) ?
O2' Cd1 O2 . . 20.7(4) ?
N1 Cd1 O2 . . 131.2(3) ?
N4 Cd1 O4' 2_545 3_665 132.2(4) ?
O2' Cd1 O4' . 3_665 117.4(5) ?
N1 Cd1 O4' . 3_665 98.3(4) ?
O2 Cd1 O4' . 3_665 101.3(5) ?
N4 Cd1 O3' 2_545 3_665 79.2(3) ?
O2' Cd1 O3' . 3_665 119.3(6) ?
N1 Cd1 O3' . 3_665 127.7(5) ?
O2 Cd1 O3' . 3_665 100.0(5) ?
O4' Cd1 O3' 3_665 3_665 55.9(4) ?
N4 Cd1 O4 2_545 3_665 121.5(3) ?
O2' Cd1 O4 . 3_665 135.5(4) ?
N1 Cd1 O4 . 3_665 85.3(3) ?
O2 Cd1 O4 . 3_665 120.0(4) ?
O4' Cd1 O4 3_665 3_665 18.6(3) ?
O3' Cd1 O4 3_665 3_665 56.0(5) ?
N4 Cd1 O3 2_545 3_665 93.8(4) ?
O2' Cd1 O3 . 3_665 105.8(5) ?
N1 Cd1 O3 . 3_665 137.9(3) ?
O2 Cd1 O3 . 3_665 85.3(4) ?
O4' Cd1 O3 3_665 3_665 47.4(5) ?
O3' Cd1 O3 3_665 3_665 19.0(4) ?
O4 Cd1 O3 3_665 3_665 54.7(3) ?
N4 Cd1 O1 2_545 . 134.3(4) ?
O2' Cd1 O1 . . 46.6(6) ?
N1 Cd1 O1 . . 79.4(3) ?
O2 Cd1 O1 . . 55.5(3) ?
O4' Cd1 O1 3_665 . 92.9(5) ?
O3' Cd1 O1 3_665 . 138.0(4) ?
O4 Cd1 O1 3_665 . 103.7(5) ?
O3 Cd1 O1 3_665 . 119.2(4) ?
N4 Cd1 O1' 2_545 . 150.8(3) ?
O2' Cd1 O1' . . 54.4(4) ?
N1 Cd1 O1' . . 90.3(3) ?
O2 Cd1 O1' . . 54.2(5) ?
O4' Cd1 O1' 3_665 . 73.7(4) ?
O3' Cd1 O1' 3_665 . 117.8(4) ?
O4 Cd1 O1' 3_665 . 87.1(4) ?
O3 Cd1 O1' 3_665 . 99.3(4) ?
O1 Cd1 O1' . . 20.9(3) ?
N4 Cd1 C21 2_545 . 120.5(6) ?
O2' Cd1 C21 . . 23.5(6) ?
N1 Cd1 C21 . . 105.6(6) ?
O2 Cd1 C21 . . 27.7(5) ?
O4' Cd1 C21 3_665 . 98.0(8) ?
O3' Cd1 C21 3_665 . 121.1(9) ?
O4 Cd1 C21 3_665 . 114.6(8) ?
O3 Cd1 C21 3_665 . 103.1(9) ?
O1 Cd1 C21 . . 27.8(5) ?
O1' Cd1 C21 . . 30.9(6) ?
N4 Cd1 C28' 2_545 3_665 106.5(6) ?
O2' Cd1 C28' . 3_665 120.9(12) ?
N1 Cd1 C28' . 3_665 116.7(9) ?
O2 Cd1 C28' . 3_665 100.4(12) ?
O4' Cd1 C28' 3_665 3_665 27.9(5) ?
O3' Cd1 C28' 3_665 3_665 28.0(5) ?
O4 Cd1 C28' 3_665 3_665 32.4(8) ?
O3 Cd1 C28' 3_665 3_665 22.3(7) ?
O1 Cd1 C28' . 3_665 115.7(9) ?
O1' Cd1 C28' . 3_665 95.0(9) ?
C21 Cd1 C28' . 3_665 110.3(14) ?
C2 C1 N1 . . 109.8(6) ?
C2 C1 H1 . . 125.1 ?
N1 C1 H1 . . 125.1 ?
C1 C2 N2 . . 106.7(6) ?
C1 C2 H2 . . 126.7 ?
N2 C2 H2 . . 126.7 ?
N1 C3 N2 . . 113.1(6) ?
N1 C3 H3 . . 123.4 ?
N2 C3 H3 . . 123.4 ?
N2 C4 C5 . . 113.1(5) yes
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 . . 117.9(7) ?
C10 C5 C4 . . 119.1(7) ?
C6 C5 C4 . . 122.9(6) ?
C5 C6 C7 . . 121.4(7) ?
C5 C6 H6 . . 119.3 ?
C7 C6 H6 . . 119.3 ?
C8 C7 C6 . . 120.8(7) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C7 C8 C9 . . 118.7(7) ?
C7 C8 C11 . . 120.2(7) ?
C9 C8 C11 . . 121.0(7) ?
C8 C9 C10 . . 120.5(7) ?
C8 C9 H9 . . 119.7 ?
C10 C9 H9 . . 119.7 ?
C5 C10 C9 . . 120.7(7) ?
C5 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
N3 C11 C8 . . 113.6(6) yes
N3 C11 H11A . . 108.8 ?
C8 C11 H11A . . 108.8 ?
N3 C11 H11B . . 108.8 ?
C8 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
N4 C12 N3 . . 112.9(7) ?
N4 C12 H12 . . 123.5 ?
N3 C12 H12 . . 123.5 ?
N4 C13 C14 . . 109.5(8) ?
N4 C13 H13 . . 125.3 ?
C14 C13 H13 . . 125.3 ?
N3 C14 C13 . . 106.5(8) ?
N3 C14 H14 . . 126.8 ?
C13 C14 H14 . . 126.8 ?
C3 N1 C1 . . 104.9(5) ?
C3 N1 Cd1 . . 138.1(4) ?
C1 N1 Cd1 . . 116.6(4) ?
C3 N2 C2 . . 105.5(5) ?
C3 N2 C4 . . 129.2(5) ?
C2 N2 C4 . . 125.3(5) ?
C12 N3 C14 . . 106.2(7) ?
C12 N3 C11 . . 127.6(9) ?
C14 N3 C11 . . 126.2(8) ?
C12 N4 C13 . . 104.9(6) ?
C12 N4 Cd1 . 2 123.7(5) ?
C13 N4 Cd1 . 2 131.3(5) ?
C16 C15 C20 . . 120.0 ?
C16 C15 C21 . . 116.7(12) ?
C20 C15 C21 . . 123.2(12) ?
C15 C16 C17 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C19 C20 C15 . . 120.0 ?
C19 C20 C22 . . 118.9(9) ?
C15 C20 C22 . . 120.3(9) ?
O2 C21 O1 . . 123.0(13) ?
O2 C21 C15 . . 118.7(16) ?
O1 C21 C15 . . 118.4(17) ?
O2 C21 Cd1 . . 58.4(8) ?
O1 C21 Cd1 . . 64.5(8) ?
C15 C21 Cd1 . . 176.8(17) ?
C21 O1 Cd1 . . 87.7(10) ?
C21 O2 Cd1 . . 93.9(9) ?
C23 C22 C27 . . 120.0 ?
C23 C22 C20 . . 119.3(8) ?
C27 C22 C20 . . 120.4(8) ?
C22 C23 C24 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C25 C24 C23 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.0 ?
C24 C25 C28 . . 119.9(11) ?
C26 C25 C28 . . 119.8(12) ?
C25 C26 C27 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C26 C27 C22 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C22 C27 H27 . . 120.0 ?
O4 C28 O3 . . 123.3(14) ?
O4 C28 C25 . . 117.0(15) ?
O3 C28 C25 . . 119.3(17) ?
O4 C28 Cd1 . 3_665 61.3(8) ?
O3 C28 Cd1 . 3_665 62.1(9) ?
C25 C28 Cd1 . 3_665 176(2) ?
C28 O3 Cd1 . 3_665 90.4(11) ?
C28 O4 Cd1 . 3_665 91.4(9) ?
C16' C15' C20' . . 120.0 ?
C16' C15' C21' . . 116.6(14) ?
C20' C15' C21' . . 123.4(14) ?
C17' C16' C15' . . 120.0 ?
C17' C16' H16' . . 120.0 ?
C15' C16' H16' . . 120.0 ?
C18' C17' C16' . . 120.0 ?
C18' C17' H17' . . 120.0 ?
C16' C17' H17' . . 120.0 ?
C19' C18' C17' . . 120.0 ?
C19' C18' H18' . . 120.0 ?
C17' C18' H18' . . 120.0 ?
C18' C19' C20' . . 120.0 ?
C18' C19' H19' . . 120.0 ?
C20' C19' H19' . . 120.0 ?
C19' C20' C15' . . 120.0 ?
C19' C20' C22' . . 116.6(12) ?
C15' C20' C22' . . 123.1(12) ?
O2' C21' O1' . . 121.8(15) ?
O2' C21' C15' . . 117.1(18) ?
O1' C21' C15' . . 121.2(19) ?
O2' C21' Cd1 . . 55.5(9) ?
O1' C21' Cd1 . . 66.5(9) ?
C15' C21' Cd1 . . 171.3(15) ?
C21' O1' Cd1 . . 86.1(10) ?
C21' O2' Cd1 . . 97.5(12) ?
C23' C22' C27' . . 120.0 ?
C23' C22' C20' . . 120.1(9) ?
C27' C22' C20' . . 119.9(9) ?
C24' C23' C22' . . 120.0 ?
C24' C23' H23' . . 120.0 ?
C22' C23' H23' . . 120.0 ?
C25' C24' C23' . . 120.0 ?
C25' C24' H24' . . 120.0 ?
C23' C24' H24' . . 120.0 ?
C26' C25' C24' . . 120.0 ?
C26' C25' C28' . . 120.9(12) ?
C24' C25' C28' . . 119.1(13) ?
C27' C26' C25' . . 120.0 ?
C27' C26' H26' . . 120.0 ?
C25' C26' H26' . . 120.0 ?
C26' C27' C22' . . 120.0 ?
C26' C27' H27' . . 120.0 ?
C22' C27' H27' . . 120.0 ?
O4' C28' O3' . . 120.6(15) ?
O4' C28' C25' . . 119.2(16) ?
O3' C28' C25' . . 118.5(18) ?
O4' C28' Cd1 . 3_665 60.2(9) ?
O3' C28' Cd1 . 3_665 60.7(9) ?
C25' C28' Cd1 . 3_665 173(3) ?
C28' O3' Cd1 . 3_665 91.3(10) ?
C28' O4' Cd1 . 3_665 91.9(11) ?
H1W1 O1W H1W2 . . 138.0 ?
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
Cd1 N4 2_545 2.256(6) yes
Cd1 O2' . 2.273(15) ?
Cd1 N1 . 2.275(5) yes
Cd1 O2 . 2.288(12) yes
Cd1 O4' 3_665 2.328(15) ?
Cd1 O3' 3_665 2.338(16) ?
Cd1 O4 3_665 2.400(12) yes
Cd1 O3 3_665 2.420(13) yes
Cd1 O1 . 2.421(12) yes
Cd1 O1' . 2.516(12) ?
Cd1 C21 . 2.679(15) ?
Cd1 C28' 3_665 2.680(13) ?
C1 C2 . 1.335(8) ?
C1 N1 . 1.360(7) ?
C1 H1 . 0.9300 ?
C2 N2 . 1.370(7) ?
C2 H2 . 0.9300 ?
C3 N1 . 1.299(7) ?
C3 N2 . 1.324(7) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.454(7) ?
C4 C5 . 1.518(8) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C10 . 1.355(9) ?
C5 C6 . 1.355(9) ?
C6 C7 . 1.379(9) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.346(9) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.354(10) ?
C8 C11 . 1.536(9) ?
C9 C10 . 1.397(10) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 N3 . 1.455(9) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 N4 . 1.308(8) ?
C12 N3 . 1.328(9) ?
C12 H12 . 0.9300 ?
C13 N4 . 1.354(9) ?
C13 C14 . 1.362(10) ?
C13 H13 . 0.9300 ?
C14 N3 . 1.353(10) ?
C14 H14 . 0.9300 ?
N4 Cd1 2 2.256(6) ?
C15 C16 . 1.3900 ?
C15 C20 . 1.3900 ?
C15 C21 . 1.504(12) ?
C16 C17 . 1.3900 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.3900 ?
C17 H17 . 0.9300 ?
C18 C19 . 1.3900 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.3900 ?
C19 H19 . 0.9300 ?
C20 C22 . 1.531(8) ?
C21 O2 . 1.25(2) ?
C21 O1 . 1.251(19) ?
C22 C23 . 1.3900 ?
C22 C27 . 1.3900 ?
C23 C24 . 1.3900 ?
C23 H23 . 0.9300 ?
C24 C25 . 1.3900 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.3900 ?
C25 C28 . 1.520(14) ?
C26 C27 . 1.3900 ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 O4 . 1.257(18) ?
C28 O3 . 1.260(19) ?
C28 Cd1 3_665 2.737(14) ?
O3 Cd1 3_665 2.420(13) ?
O4 Cd1 3_665 2.400(12) ?
C15' C16' . 1.3900 ?
C15' C20' . 1.3900 ?
C15' C21' . 1.510(13) ?
C16' C17' . 1.3900 ?
C16' H16' . 0.9300 ?
C17' C18' . 1.3900 ?
C17' H17' . 0.9300 ?
C18' C19' . 1.3900 ?
C18' H18' . 0.9300 ?
C19' C20' . 1.3900 ?
C19' H19' . 0.9300 ?
C20' C22' . 1.510(10) ?
C21' O2' . 1.26(2) ?
C21' O1' . 1.26(2) ?
C22' C23' . 1.3900 ?
C22' C27' . 1.3900 ?
C23' C24' . 1.3900 ?
C23' H23' . 0.9300 ?
C24' C25' . 1.3900 ?
C24' H24' . 0.9300 ?
C25' C26' . 1.3900 ?
C25' C28' . 1.518(15) ?
C26' C27' . 1.3900 ?
C26' H26' . 0.9300 ?
C27' H27' . 0.9300 ?
C28' O4' . 1.255(18) ?
C28' O3' . 1.26(2) ?
C28' Cd1 3_665 2.680(13) ?
O3' Cd1 3_665 2.338(16) ?
O4' Cd1 3_665 2.328(15) ?
O1W H1W1 . 0.8201 ?
O1W H1W2 . 0.8200 ?
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
N1 C1 C2 N2 . . . . 1.5(8) ?
N2 C4 C5 C10 . . . . 115.2(7) ?
N2 C4 C5 C6 . . . . -66.4(9) ?
C10 C5 C6 C7 . . . . 0.4(11) ?
C4 C5 C6 C7 . . . . -178.0(6) ?
C5 C6 C7 C8 . . . . 0.7(12) ?
C6 C7 C8 C9 . . . . -0.6(13) ?
C6 C7 C8 C11 . . . . -178.1(8) ?
C7 C8 C9 C10 . . . . -0.6(14) ?
C11 C8 C9 C10 . . . . 176.9(8) ?
C6 C5 C10 C9 . . . . -1.5(12) ?
C4 C5 C10 C9 . . . . 177.0(7) ?
C8 C9 C10 C5 . . . . 1.6(14) ?
C7 C8 C11 N3 . . . . -137.9(8) ?
C9 C8 C11 N3 . . . . 44.7(13) ?
N4 C13 C14 N3 . . . . -0.8(10) ?
N2 C3 N1 C1 . . . . 1.5(7) ?
N2 C3 N1 Cd1 . . . . -170.7(4) ?
C2 C1 N1 C3 . . . . -1.8(7) ?
C2 C1 N1 Cd1 . . . . 172.4(4) ?
N4 Cd1 N1 C3 2_545 . . . -2.1(7) ?
O2' Cd1 N1 C3 . . . . -102.9(7) ?
O2 Cd1 N1 C3 . . . . -114.4(8) ?
O4' Cd1 N1 C3 3_665 . . . 132.6(7) ?
O3' Cd1 N1 C3 3_665 . . . 79.8(8) ?
O4 Cd1 N1 C3 3_665 . . . 119.2(7) ?
O3 Cd1 N1 C3 3_665 . . . 101.9(8) ?
O1 Cd1 N1 C3 . . . . -135.9(8) ?
O1' Cd1 N1 C3 . . . . -153.8(7) ?
C21 Cd1 N1 C3 . . . . -126.6(10) ?
C28' Cd1 N1 C3 3_665 . . . 110.5(11) ?
N4 Cd1 N1 C1 2_545 . . . -173.6(5) ?
O2' Cd1 N1 C1 . . . . 85.5(6) ?
O2 Cd1 N1 C1 . . . . 74.1(7) ?
O4' Cd1 N1 C1 3_665 . . . -38.9(6) ?
O3' Cd1 N1 C1 3_665 . . . -91.7(6) ?
O4 Cd1 N1 C1 3_665 . . . -52.4(5) ?
O3 Cd1 N1 C1 3_665 . . . -69.7(7) ?
O1 Cd1 N1 C1 . . . . 52.5(6) ?
O1' Cd1 N1 C1 . . . . 34.6(5) ?
C21 Cd1 N1 C1 . . . . 61.8(9) ?
C28' Cd1 N1 C1 3_665 . . . -61.1(10) ?
N1 C3 N2 C2 . . . . -0.6(7) ?
N1 C3 N2 C4 . . . . 178.3(5) ?
C1 C2 N2 C3 . . . . -0.5(7) ?
C1 C2 N2 C4 . . . . -179.5(5) ?
C5 C4 N2 C3 . . . . -81.5(8) ?
C5 C4 N2 C2 . . . . 97.3(7) ?
N4 C12 N3 C14 . . . . -1.2(8) ?
N4 C12 N3 C11 . . . . 179.5(6) ?
C13 C14 N3 C12 . . . . 1.2(9) ?
C13 C14 N3 C11 . . . . -179.5(7) ?
C8 C11 N3 C12 . . . . -94.9(10) ?
C8 C11 N3 C14 . . . . 85.8(11) ?
N3 C12 N4 C13 . . . . 0.7(8) ?
N3 C12 N4 Cd1 . . . 2 -176.4(4) ?
C14 C13 N4 C12 . . . . 0.1(8) ?
C14 C13 N4 Cd1 . . . 2 176.9(5) ?
C20 C15 C16 C17 . . . . 0.0 ?
C21 C15 C16 C17 . . . . 176.4(17) ?
C15 C16 C17 C18 . . . . 0.0 ?
C16 C17 C18 C19 . . . . 0.0 ?
C17 C18 C19 C20 . . . . 0.0 ?
C18 C19 C20 C15 . . . . 0.0 ?
C18 C19 C20 C22 . . . . 169.8(15) ?
C16 C15 C20 C19 . . . . 0.0 ?
C21 C15 C20 C19 . . . . -176.1(19) ?
C16 C15 C20 C22 . . . . -169.6(15) ?
C21 C15 C20 C22 . . . . 14.2(19) ?
N4 Cd1 C21 O2 2_545 . . . 51(2) ?
O2' Cd1 C21 O2 . . . . 48.2(11) ?
N1 Cd1 C21 O2 . . . . 159.9(16) ?
O4' Cd1 C21 O2 3_665 . . . -99.1(17) ?
O3' Cd1 C21 O2 3_665 . . . -44(2) ?
O4 Cd1 C21 O2 3_665 . . . -108.1(16) ?
O3 Cd1 C21 O2 3_665 . . . -51.1(18) ?
C28' Cd1 C21 O2 3_665 . . . -73.2(19) ?
N4 Cd1 C21 O1 2_545 . . . -128.4(14) ?
O2' Cd1 C21 O1 . . . . -132(4) ?
N1 Cd1 C21 O1 . . . . -19.9(19) ?
O2 Cd1 C21 O1 . . . . -180(3) ?
O4' Cd1 C21 O1 3_665 . . . 81.0(18) ?
O3' Cd1 C21 O1 3_665 . . . 135.8(16) ?
O4 Cd1 C21 O1 3_665 . . . 72(2) ?
O3 Cd1 C21 O1 3_665 . . . 129.0(17) ?
O1' Cd1 C21 O1 . . . . 42.9(9) ?
C28' Cd1 C21 O1 3_665 . . . 107.0(18) ?
O2' Cd1 O1 C21 . . . . 24.3(19) ?
N1 Cd1 O1 C21 . . . . 160.5(19) ?
O2 Cd1 O1 C21 . . . . 0.1(19) ?
O4' Cd1 O1 C21 3_665 . . . -101.6(19) ?
O3' Cd1 O1 C21 3_665 . . . -63(2) ?
O4 Cd1 O1 C21 3_665 . . . -117.0(19) ?
O4' Cd1 O2 C21 3_665 . . . 85.6(19) ?
O3' Cd1 O2 C21 3_665 . . . 142.5(19) ?
O4 Cd1 O2 C21 3_665 . . . 86.2(19) ?
O3 Cd1 O2 C21 3_665 . . . 130.5(19) ?
O1 Cd1 O2 C21 . . . . -0.1(19) ?
O1' Cd1 O2 C21 . . . . 25.4(19) ?
C28' Cd1 O2 C21 3_665 . . . 114.0(19) ?
C19 C20 C22 C23 . . . . -127.5(9) ?
C15 C20 C22 C23 . . . . 42.2(13) ?
C19 C20 C22 C27 . . . . 47.1(13) ?
C15 C20 C22 C27 . . . . -143.1(9) ?
C27 C22 C23 C24 . . . . 0.0 ?
C20 C22 C23 C24 . . . . 174.6(10) ?
C22 C23 C24 C25 . . . . 0.0 ?
C23 C24 C25 C26 . . . . 0.0 ?
C23 C24 C25 C28 . . . . -174.1(19) ?
C24 C25 C26 C27 . . . . 0.0 ?
C28 C25 C26 C27 . . . . 174.1(18) ?
C25 C26 C27 C22 . . . . 0.0 ?
C23 C22 C27 C26 . . . . 0.0 ?
C20 C22 C27 C26 . . . . -174.6(10) ?
C24 C25 C28 O4 . . . . -159(2) ?
C26 C25 C28 O4 . . . . 27(4) ?
C24 C25 C28 O3 . . . . 13(4) ?
C26 C25 C28 O3 . . . . -161(3) ?
O4 C28 O3 Cd1 . . . 3_665 -4(4) ?
C25 C28 O3 Cd1 . . . 3_665 -176(3) ?
O3 C28 O4 Cd1 . . . 3_665 4(4) ?
C25 C28 O4 Cd1 . . . 3_665 176(3) ?
C20' C15' C16' C17' . . . . 0.0 ?
C21' C15' C16' C17' . . . . -179(2) ?
C15' C16' C17' C18' . . . . 0.0 ?
C16' C17' C18' C19' . . . . 0.0 ?
C17' C18' C19' C20' . . . . 0.0 ?
C18' C19' C20' C15' . . . . 0.0 ?
C18' C19' C20' C22' . . . . -173.4(17) ?
C16' C15' C20' C19' . . . . 0.0 ?
C21' C15' C20' C19' . . . . 179(2) ?
C16' C15' C20' C22' . . . . 173.0(19) ?
N1 Cd1 C21' O2' . . . . 112.9(19) ?
O2 Cd1 C21' O2' . . . . -43.5(11) ?
N4 Cd1 C21' O1' 2_545 . . . -170.7(14) ?
O3' Cd1 C21' O1' 3_665 . . . 91.1(19) ?
O4 Cd1 C21' O1' 3_665 . . . 29(2) ?
O3 Cd1 C21' O1' 3_665 . . . 85.7(19) ?
O1 Cd1 C21' O1' . . . . -47.9(11) ?
C19' C20' C22' C23' . . . . 134.9(12) ?
C15' C20' C22' C23' . . . . -38.3(18) ?
C19' C20' C22' C27' . . . . -45.3(16) ?
C15' C20' C22' C27' . . . . 141.5(12) ?
C27' C22' C23' C24' . . . . 0.0 ?
C20' C22' C23' C24' . . . . 179.8(12) ?
C22' C23' C24' C25' . . . . 0.0 ?
C23' C24' C25' C26' . . . . 0.0 ?
C25' C26' C27' C22' . . . . 0.0 ?
C23' C22' C27' C26' . . . . 0.0 ?
C20' C22' C27' C26' . . . . -179.8(12) ?
