#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/90/2239046.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_2239046
loop_
_publ_author_name
'Çelik, Fatih'
'Dilek, Nefise'
'Çaylak Delibaş, Nagihan'
'Necefoğlu, Hacali'
'Hökelek, Tuncer'
_publ_section_title
;
 catena-Poly[[aquabis(4-formylbenzoato-κ²O¹,O^1'^)cadmium]-μ-pyrazine-κ²N:N']
;
_journal_coeditor_code           SU2679
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m37
_journal_page_last               m38
_journal_paper_doi               10.1107/S1600536813035010
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C8 H5 O3)2 (C4 H4 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H16 Cd N2 O7'
_chemical_formula_sum            'C20 H16 Cd N2 O7'
_chemical_formula_weight         508.76
_chemical_name_systematic
catena-Poly[[aquabis(4-formylbenzoato-κ²O¹,O^1'^)cadmium]-μ-pyrazine-κ²N:N']
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.673(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6016(5)
_cell_length_b                   7.4947(2)
_cell_length_c                   11.9196(3)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.72
_cell_volume                     1990.38(9)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40178
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0585
_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)+(0.0316P)²+14.8406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3497
_reflns_number_total             3587
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2679sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239046
_cod_database_fobs_code          2239046
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.25229(2) 0.17641(6) 0.12918(4) 0.02711(18) Uani d . 1 1 . .
O O1 0.3237(2) 0.1914(8) 0.2983(4) 0.0451(13) Uani d . 1 1 . .
O O2 0.3601(2) 0.1504(9) 0.1430(5) 0.0567(16) Uani d . 1 1 . .
O O3 0.6257(4) 0.2685(15) 0.5777(8) 0.105(3) Uani d . 1 1 . .
O O4 0.1447(2) 0.1687(9) 0.0798(5) 0.0551(16) Uani d . 1 1 . .
O O5 0.1829(2) 0.1597(8) 0.2594(5) 0.0503(15) Uani d . 1 1 . .
O O6A -0.1449(4) 0.134(2) 0.2280(11) 0.124(6) Uani d P 0.79(2) 1 A 1
O O6B -0.111(2) 0.139(9) 0.378(6) 0.16(3) Uani d P 0.21(2) 1 A 2
O O7 0.2521(2) 0.1713(7) -0.0625(4) 0.0362(11) Uani d D 1 1 . .
H H71 0.263(3) 0.278(4) -0.054(7) 0.056 Uiso d D 1 1 . .
H H72 0.221(2) 0.168(9) -0.109(6) 0.056 Uiso d D 1 1 . .
N N1 0.2519(2) 0.4797(9) 0.1242(4) 0.0299(13) Uani d . 1 1 . .
N N2 0.2503(2) 0.8645(6) 0.1216(5) 0.0263(11) Uani d . 1 1 . .
C C1 0.3678(3) 0.1700(9) 0.2472(6) 0.0330(15) Uani d . 1 1 . .
C C2 0.4297(3) 0.1712(9) 0.3143(6) 0.0304(14) Uani d . 1 1 . .
C C3 0.4421(3) 0.2522(11) 0.4201(6) 0.0406(17) Uani d . 1 1 . .
H H3 0.4112 0.3025 0.4521 0.049 Uiso calc R 1 1 . .
C C4 0.5005(4) 0.2584(12) 0.4780(6) 0.047(2) Uani d . 1 1 . .
H H4 0.5089 0.3158 0.5480 0.056 Uiso calc R 1 1 . .
C C5 0.5460(3) 0.1806(12) 0.4330(7) 0.047(2) Uani d . 1 1 . .
C C6 0.5336(4) 0.0950(14) 0.3294(8) 0.059(2) Uani d . 1 1 . .
H H6 0.5645 0.0402 0.2996 0.071 Uiso calc R 1 1 . .
C C7 0.4760(3) 0.0897(12) 0.2694(7) 0.0452(19) Uani d . 1 1 . .
H H7 0.4681 0.0321 0.1993 0.054 Uiso calc R 1 1 . .
C C8 0.6082(4) 0.1889(19) 0.4960(10) 0.082(4) Uani d . 1 1 . .
H H8 0.6366 0.1221 0.4662 0.099 Uiso calc R 1 1 . .
C C9 0.1387(3) 0.1613(9) 0.1813(6) 0.0335(15) Uani d . 1 1 B .
C C10 0.0767(3) 0.1475(10) 0.2111(6) 0.0351(16) Uani d . 1 1 . .
C C13 -0.0386(4) 0.1296(14) 0.2620(8) 0.054(2) Uani d . 1 1 . .
C C11A 0.0653(14) 0.171(3) 0.320(3) 0.050(4) Uani d P 0.50 1 B 1
H H11A 0.0972 0.1880 0.3797 0.060 Uiso calc PR 0.50 1 B 1
C C12A 0.0074(12) 0.170(3) 0.342(2) 0.050(4) Uani d P 0.50 1 B 1
H H12A 0.0005 0.1985 0.4151 0.060 Uiso calc PR 0.50 1 B 1
C C14A -0.0278(12) 0.089(3) 0.153(2) 0.050(4) Uani d P 0.50 1 B 1
H H14A -0.0592 0.0529 0.0966 0.060 Uiso calc PR 0.50 1 B 1
C C15A 0.0301(13) 0.104(3) 0.128(3) 0.050(4) Uani d P 0.50 1 B 1
H H15A 0.0369 0.0829 0.0548 0.060 Uiso calc PR 0.50 1 B 1
C C11B 0.0702(14) 0.106(4) 0.319(3) 0.057(5) Uani d P 0.50 1 B 2
H H11B 0.1038 0.0856 0.3747 0.068 Uiso calc PR 0.50 1 B 2
C C12B 0.0126(12) 0.093(3) 0.348(2) 0.057(5) Uani d P 0.50 1 B 2
H H12B 0.0076 0.0606 0.4208 0.068 Uiso calc PR 0.50 1 B 2
C C14B -0.0305(12) 0.171(3) 0.153(2) 0.057(5) Uani d P 0.50 1 B 2
H H14B -0.0635 0.1966 0.0976 0.068 Uiso calc PR 0.50 1 B 2
C C15B 0.0255(13) 0.174(3) 0.126(3) 0.057(5) Uani d P 0.50 1 B 2
H H15B 0.0303 0.1945 0.0515 0.068 Uiso calc PR 0.50 1 B 2
C C16 -0.0996(5) 0.1259(19) 0.2908(12) 0.081(3) Uani d . 1 1 A .
H H16A -0.1021 0.1161 0.3677 0.097 Uiso calc PR 0.80 1 C 1
H H16B -0.1313 0.1104 0.2310 0.097 Uiso d PR 0.20 1 C 2
C C17 0.2264(3) 0.5861(11) 0.0310(7) 0.0441(18) Uani d . 1 1 . .
H H17 0.2087 0.5283 -0.0352 0.053 Uiso calc R 1 1 . .
C C18 0.2260(3) 0.7705(9) 0.0313(6) 0.0391(17) Uani d . 1 1 . .
H H18 0.2080 0.8306 -0.0339 0.047 Uiso calc R 1 1 . .
C C19 0.2755(3) 0.7728(10) 0.2113(6) 0.0381(17) Uani d . 1 1 . .
H H19 0.2933 0.8340 0.2762 0.046 Uiso calc R 1 1 . .
C C20 0.2764(3) 0.5877(9) 0.2121(6) 0.0375(16) Uani d . 1 1 . .
H H20 0.2954 0.5323 0.2783 0.045 Uiso calc R 1 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
N1 Cd1 O7 . . 89.51(17)
N1 Cd1 N2 . 1_545 176.30(17)
O7 Cd1 N2 . 1_545 87.02(18)
N1 Cd1 O1 . . 88.49(18)
O7 Cd1 O1 . . 137.71(18)
N2 Cd1 O1 1_545 . 94.94(19)
N1 Cd1 O5 . . 93.98(19)
O7 Cd1 O5 . . 139.32(18)
N2 Cd1 O5 1_545 . 87.8(2)
O1 Cd1 O5 . . 82.94(17)
N1 Cd1 O4 . . 91.1(2)
O7 Cd1 O4 . . 85.57(18)
N2 Cd1 O4 1_545 . 87.4(2)
O1 Cd1 O4 . . 136.69(18)
O5 Cd1 O4 . . 53.88(18)
N1 Cd1 O2 . . 94.7(2)
O7 Cd1 O2 . . 84.23(18)
N2 Cd1 O2 1_545 . 86.3(2)
O1 Cd1 O2 . . 53.89(17)
O5 Cd1 O2 . . 135.59(18)
O4 Cd1 O2 . . 168.3(2)
N1 Cd1 C9 . . 92.74(18)
O7 Cd1 C9 . . 112.4(2)
N2 Cd1 C9 1_545 . 87.41(19)
O1 Cd1 C9 . . 109.87(19)
O5 Cd1 C9 . . 26.99(19)
O4 Cd1 C9 . . 26.9(2)
O2 Cd1 C9 . . 161.8(2)
N1 Cd1 C1 . . 91.69(18)
O7 Cd1 C1 . . 110.7(2)
N2 Cd1 C1 1_545 . 90.73(19)
O1 Cd1 C1 . . 27.25(19)
O5 Cd1 C1 . . 109.70(19)
O4 Cd1 C1 . . 163.5(2)
O2 Cd1 C1 . . 26.64(19)
C9 Cd1 C1 . . 136.7(2)
C1 O1 Cd1 . . 93.7(4)
C1 O2 Cd1 . . 91.7(4)
C9 O4 Cd1 . . 91.9(4)
C9 O5 Cd1 . . 92.6(4)
Cd1 O7 H71 . . 85(6)
Cd1 O7 H72 . . 123(6)
H71 O7 H72 . . 108(3)
C20 N1 C17 . . 109.2(6)
C20 N1 Cd1 . . 125.0(4)
C17 N1 Cd1 . . 125.8(4)
C19 N2 C18 . . 116.5(5)
C19 N2 Cd1 . 1_565 119.1(4)
C18 N2 Cd1 . 1_565 124.4(4)
O2 C1 O1 . . 120.8(7)
O2 C1 C2 . . 120.1(6)
O1 C1 C2 . . 119.1(6)
O2 C1 Cd1 . . 61.7(4)
O1 C1 Cd1 . . 59.1(4)
C2 C1 Cd1 . . 177.9(5)
C3 C2 C7 . . 119.5(7)
C3 C2 C1 . . 121.2(6)
C7 C2 C1 . . 119.3(6)
C4 C3 C2 . . 119.9(7)
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C5 C4 C3 . . 120.5(7)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
C4 C5 C6 . . 119.7(7)
C4 C5 C8 . . 119.7(9)
C6 C5 C8 . . 120.5(9)
C7 C6 C5 . . 120.8(8)
C7 C6 H6 . . 119.6
C5 C6 H6 . . 119.6
C6 C7 C2 . . 119.5(7)
C6 C7 H7 . . 120.2
C2 C7 H7 . . 120.2
O3 C8 C5 . . 127.7(12)
O3 C8 H8 . . 116.1
C5 C8 H8 . . 116.1
O4 C9 O5 . . 121.6(7)
O4 C9 C10 . . 119.4(6)
O5 C9 C10 . . 119.0(6)
O4 C9 Cd1 . . 61.2(4)
O5 C9 Cd1 . . 60.4(4)
C10 C9 Cd1 . . 178.3(5)
C15A C10 C11B . . 116(2)
C15A C10 C11A . . 118.0(17)
C11B C10 C15B . . 120.2(17)
C11A C10 C15B . . 113.1(19)
C15A C10 C9 . . 119.1(14)
C11B C10 C9 . . 119.6(14)
C11A C10 C9 . . 122.9(15)
C15B C10 C9 . . 120.3(14)
C12A C13 C14B . . 114.6(19)
C12A C13 C14A . . 119.0(16)
C14B C13 C12B . . 119.6(15)
C14A C13 C12B . . 112.0(17)
C12A C13 C16 . . 119.1(14)
C14B C13 C16 . . 120.2(14)
C14A C13 C16 . . 122.0(14)
C12B C13 C16 . . 120.2(14)
C12A C11A C10 . . 121(2)
C12A C11A H11A . . 119.5
C10 C11A H11A . . 119.5
C13 C12A C11A . . 121.2(19)
C13 C12A H12A . . 119.4
C11A C12A H12A . . 119.4
C15A C14A C13 . . 119.6(18)
C15A C14A H14A . . 120.2
C13 C14A H14A . . 120.2
C10 C15A C14A . . 121(2)
C10 C15A H15A . . 119.6
C14A C15A H15A . . 119.6
C10 C11B C12B . . 120(2)
C10 C11B H11B . . 120.1
C12B C11B H11B . . 120.1
C11B C12B C13 . . 119.2(19)
C11B C12B H12B . . 120.4
C13 C12B H12B . . 120.4
C15B C14B C13 . . 120.3(18)
C15B C14B H14B . . 119.9
C13 C14B H14B . . 119.9
C14B C15B C10 . . 121(2)
C14B C15B H15B . . 119.5
C10 C15B H15B . . 119.5
O6B C16 O6A . . 106(3)
O6B C16 C13 . . 126(3)
O6A C16 C13 . . 127.2(13)
O6A C16 H16A . . 116.4
C13 C16 H16A . . 116.4
O6B C16 H16B . . 117.0
C13 C16 H16B . . 117.0
H16A C16 H16B . . 125.4
C18 C17 N1 . . 124.4(7)
C18 C17 H17 . . 117.8
N1 C17 H17 . . 117.8
N2 C18 C17 . . 122.0(7)
N2 C18 H18 . . 119.0
C17 C18 H18 . . 119.0
N2 C19 C20 . . 122.1(7)
N2 C19 H19 . . 119.0
C20 C19 H19 . . 119.0
N1 C20 C19 . . 125.7(7)
N1 C20 H20 . . 117.1
C19 C20 H20 . . 117.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 . 2.274(6)
Cd1 O7 . 2.284(5)
Cd1 N2 1_545 2.340(5)
Cd1 O1 . 2.364(5)
Cd1 O5 . 2.388(5)
Cd1 O4 . 2.405(5)
Cd1 O2 . 2.423(6)
Cd1 C9 . 2.744(7)
Cd1 C1 . 2.750(7)
O1 C1 . 1.262(9)
O2 C1 . 1.234(9)
O3 C8 . 1.154(14)
O4 C9 . 1.242(9)
O5 C9 . 1.247(9)
O6A C16 . 1.165(15)
O6A H16B . 0.3504
O6B C16 . 1.12(6)
O7 H71 . 0.83(2)
O7 H72 . 0.82(2)
N1 C20 . 1.365(9)
N1 C17 . 1.410(10)
N2 C19 . 1.318(9)
N2 C18 . 1.326(9)
N2 Cd1 1_565 2.340(5)
C1 C2 . 1.491(9)
C2 C3 . 1.385(10)
C2 C7 . 1.394(10)
C3 C4 . 1.383(11)
C3 H3 . 0.9300
C4 C5 . 1.368(12)
C4 H4 . 0.9300
C5 C6 . 1.378(12)
C5 C8 . 1.479(12)
C6 C7 . 1.376(11)
C6 H6 . 0.9300
C7 H7 . 0.9300
C8 H8 . 0.9300
C9 C10 . 1.505(10)
C10 C15A . 1.36(3)
C10 C11B . 1.36(3)
C10 C11A . 1.38(3)
C10 C15B . 1.42(3)
C13 C12A . 1.33(3)
C13 C14B . 1.38(3)
C13 C14A . 1.40(3)
C13 C12B . 1.44(3)
C13 C16 . 1.475(13)
C11A C12A . 1.38(3)
C11A H11A . 0.9300
C12A H12A . 0.9300
C14A C15A . 1.39(3)
C14A H14A . 0.9300
C15A H15A . 0.9300
C11B C12B . 1.40(3)
C11B H11B . 0.9300
C12B H12B . 0.9300
C14B C15B . 1.36(3)
C14B H14B . 0.9300
C15B H15B . 0.9300
C16 H16A . 0.9300
C16 H16B . 0.9300
C17 C18 . 1.382(11)
C17 H17 . 0.9300
C18 H18 . 0.9300
C19 C20 . 1.387(10)
C19 H19 . 0.9300
C20 H20 . 0.9300
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
O7 H72 O5 4_565 0.82(2) 2.10(6) 2.727(7) 133(7) yes
C18 H18 O6A 3_565 0.93 2.52 3.394(14) 157 yes
C19 H19 O3 3_666 0.93 2.43 3.085(10) 127 yes
C8 H8 Cg1 2_645 0.93 2.93 3.691(10) 147 yes
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
N1 Cd1 O1 C1 . -96.7(4)
O7 Cd1 O1 C1 . -9.0(6)
N2 Cd1 O1 C1 1_545 82.0(4)
O5 Cd1 O1 C1 . 169.1(5)
O4 Cd1 O1 C1 . 173.4(4)
O2 Cd1 O1 C1 . 0.2(4)
C9 Cd1 O1 C1 . 171.0(4)
N1 Cd1 O2 C1 . 84.5(5)
O7 Cd1 O2 C1 . 173.5(5)
N2 Cd1 O2 C1 1_545 -99.1(5)
O1 Cd1 O2 C1 . -0.2(4)
O5 Cd1 O2 C1 . -16.1(6)
O4 Cd1 O2 C1 . -156.6(9)
C9 Cd1 O2 C1 . -29.3(10)
N1 Cd1 O4 C9 . -94.0(5)
O7 Cd1 O4 C9 . 176.6(5)
N2 Cd1 O4 C9 1_545 89.4(5)
O1 Cd1 O4 C9 . -5.0(6)
O5 Cd1 O4 C9 . 0.2(4)
O2 Cd1 O4 C9 . 146.8(9)
C1 Cd1 O4 C9 . 5.7(10)
N1 Cd1 O5 C9 . 88.2(4)
O7 Cd1 O5 C9 . -5.7(6)
N2 Cd1 O5 C9 1_545 -88.6(4)
O1 Cd1 O5 C9 . 176.2(5)
O4 Cd1 O5 C9 . -0.2(4)
O2 Cd1 O5 C9 . -171.0(4)
C1 Cd1 O5 C9 . -178.6(4)
O7 Cd1 N1 C20 . -150.7(5)
O1 Cd1 N1 C20 . -13.0(5)
O5 Cd1 N1 C20 . 69.8(5)
O4 Cd1 N1 C20 . 123.7(5)
O2 Cd1 N1 C20 . -66.6(5)
C9 Cd1 N1 C20 . 96.9(5)
C1 Cd1 N1 C20 . -40.0(5)
O7 Cd1 N1 C17 . 29.5(5)
O1 Cd1 N1 C17 . 167.3(5)
O5 Cd1 N1 C17 . -109.9(5)
O4 Cd1 N1 C17 . -56.0(5)
O2 Cd1 N1 C17 . 113.7(5)
C9 Cd1 N1 C17 . -82.9(5)
C1 Cd1 N1 C17 . 140.2(5)
Cd1 O2 C1 O1 . 0.4(7)
Cd1 O2 C1 C2 . -178.8(5)
Cd1 O1 C1 O2 . -0.4(8)
Cd1 O1 C1 C2 . 178.8(5)
N1 Cd1 C1 O2 . -97.0(5)
O7 Cd1 C1 O2 . -6.9(5)
N2 Cd1 C1 O2 1_545 80.2(5)
O1 Cd1 C1 O2 . 179.6(7)
O5 Cd1 C1 O2 . 168.1(5)
O4 Cd1 C1 O2 . 163.5(7)
C9 Cd1 C1 O2 . 167.2(4)
N1 Cd1 C1 O1 . 83.4(4)
O7 Cd1 C1 O1 . 173.5(4)
N2 Cd1 C1 O1 1_545 -99.4(4)
O5 Cd1 C1 O1 . -11.5(5)
O4 Cd1 C1 O1 . -16.1(10)
O2 Cd1 C1 O1 . -179.6(7)
C9 Cd1 C1 O1 . -12.4(6)
O2 C1 C2 C3 . 157.1(7)
O1 C1 C2 C3 . -22.1(10)
O2 C1 C2 C7 . -22.7(10)
O1 C1 C2 C7 . 158.2(7)
C7 C2 C3 C4 . 2.7(11)
C1 C2 C3 C4 . -177.0(7)
C2 C3 C4 C5 . -1.8(13)
C3 C4 C5 C6 . -0.2(14)
C3 C4 C5 C8 . 179.8(9)
C4 C5 C6 C7 . 1.2(15)
C8 C5 C6 C7 . -178.8(10)
C5 C6 C7 C2 . -0.3(14)
C3 C2 C7 C6 . -1.7(12)
C1 C2 C7 C6 . 178.0(8)
C4 C5 C8 O3 . -7.4(19)
C6 C5 C8 O3 . 172.6(13)
Cd1 O4 C9 O5 . -0.4(7)
Cd1 O4 C9 C10 . -178.2(6)
Cd1 O5 C9 O4 . 0.4(7)
Cd1 O5 C9 C10 . 178.2(5)
N1 Cd1 C9 O4 . 87.0(5)
O7 Cd1 C9 O4 . -3.6(5)
N2 Cd1 C9 O4 1_545 -89.3(5)
O1 Cd1 C9 O4 . 176.3(4)
O5 Cd1 C9 O4 . -179.6(7)
O2 Cd1 C9 O4 . -159.0(7)
C1 Cd1 C9 O4 . -177.7(4)
N1 Cd1 C9 O5 . -93.4(4)
O7 Cd1 C9 O5 . 176.0(4)
N2 Cd1 C9 O5 1_545 90.3(4)
O1 Cd1 C9 O5 . -4.0(5)
O4 Cd1 C9 O5 . 179.6(7)
O2 Cd1 C9 O5 . 20.6(9)
C1 Cd1 C9 O5 . 2.0(6)
O4 C9 C10 C15A . 14.6(15)
O5 C9 C10 C15A . -163.3(13)
O4 C9 C10 C11B . 167.6(15)
O5 C9 C10 C11B . -10.3(16)
O4 C9 C10 C11A . -167.9(13)
O5 C9 C10 C11A . 14.2(15)
O4 C9 C10 C15B . -11.1(16)
O5 C9 C10 C15B . 171.0(13)
C15A C10 C11A C12A . -7(2)
C11B C10 C11A C12A . -97(8)
C15B C10 C11A C12A . 17(3)
C9 C10 C11A C12A . 175.2(14)
C14B C13 C12A C11A . -29(2)
C14A C13 C12A C11A . -1(3)
C12B C13 C12A C11A . 79(5)
C16 C13 C12A C11A . 178.4(16)
C10 C11A C12A C13 . 7(3)
C12A C13 C14A C15A . -4(2)
C14B C13 C14A C15A . 83(5)
C12B C13 C14A C15A . -30(2)
C16 C13 C14A C15A . 176.7(15)
C11B C10 C15A C14A . 26(3)
C11A C10 C15A C14A . 2(2)
C15B C10 C15A C14A . -81(6)
C9 C10 C15A C14A . 179.9(14)
C13 C14A C15A C10 . 3(3)
C15A C10 C11B C12B . -26(3)
C11A C10 C11B C12B . 75(7)
C15B C10 C11B C12B . -1(3)
C9 C10 C11B C12B . 180.0(16)
C10 C11B C12B C13 . -2(3)
C12A C13 C12B C11B . -83(5)
C14B C13 C12B C11B . 2(3)
C14A C13 C12B C11B . 29(3)
C16 C13 C12B C11B . -176.9(17)
C12A C13 C14B C15B . 28(3)
C14A C13 C14B C15B . -78(5)
C12B C13 C14B C15B . 1(3)
C16 C13 C14B C15B . -180.0(17)
C13 C14B C15B C10 . -4(3)
C15A C10 C15B C14B . 90(7)
C11B C10 C15B C14B . 5(3)
C11A C10 C15B C14B . -18(3)
C9 C10 C15B C14B . -176.8(16)
C12A C13 C16 O6B . -8(5)
C14B C13 C16 O6B . -159(5)
C14A C13 C16 O6B . 171(5)
C12B C13 C16 O6B . 21(5)
C12A C13 C16 O6A . 160.9(19)
C14B C13 C16 O6A . 10(3)
C14A C13 C16 O6A . -20(3)
C12B C13 C16 O6A . -171(2)
C20 N1 C17 C18 . -1.0(10)
Cd1 N1 C17 C18 . 178.8(6)
C19 N2 C18 C17 . 0.5(11)
Cd1 N2 C18 C17 1_565 179.5(6)
N1 C17 C18 N2 . 0.2(13)
C18 N2 C19 C20 . -0.3(11)
Cd1 N2 C19 C20 1_565 -179.4(6)
C17 N1 C20 C19 . 1.2(10)
Cd1 N1 C20 C19 . -178.6(6)
N2 C19 C20 N1 . -0.6(13)
