#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/55/2205535.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_2205535
loop_
_publ_author_name
'Xuan-Wen Liu'
_publ_section_title
catena-Poly[di-μ₃-benzoato-tetra-μ₂-benzoato-dipyrroletricadmium(II)]
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m662
_journal_page_last               m663
_journal_paper_doi               10.1107/S160053680500677X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd3 (C7 H5 O2)6 (C4 H4 N)2]'
_chemical_formula_moiety         'C50 H38 Cd3 N2 O12'
_chemical_formula_sum            'C50 H38 Cd3 N2 O12'
_chemical_formula_weight         1196.02
_chemical_name_systematic
;
catena-Poly[di-μ₃-benzoato-tetra-μ₂-benzoato-dipyrroletricadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.974(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.937(9)
_cell_length_b                   8.828(3)
_cell_length_c                   19.072(6)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.42
_cell_volume                     4692(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13090
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.857
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                3118
_reflns_number_total             4801
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6367.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2205535
_cod_database_fobs_code          2205535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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_type_symbol
Cd1 0.5000 0.08102(6) 0.2500 0.02893(17) Uani d S 1 Cd
Cd2 0.472933(15) -0.06082(4) 0.08080(2) 0.02888(14) Uani d . 1 Cd
O1 0.54341(14) 0.0532(4) 0.15118(19) 0.0343(9) Uani d . 1 O
O2 0.54618(14) 0.0309(4) 0.03773(18) 0.0354(10) Uani d . 1 O
O3 0.45326(14) -0.1120(4) 0.20208(19) 0.0334(9) Uani d . 1 O
O4 0.39604(16) -0.0930(5) 0.1184(2) 0.0502(12) Uani d . 1 O
O5 0.45105(16) 0.1884(4) 0.08617(19) 0.0407(10) Uani d . 1 O
O6 0.44646(16) 0.2425(4) 0.19963(19) 0.0422(11) Uani d . 1 O
N1 0.50331(18) -0.2989(5) 0.0794(2) 0.0393(13) Uani d . 1 N
C1 0.56446(19) 0.0749(6) 0.0965(3) 0.0258(12) Uani d . 1 C
C2 0.6121(2) 0.1525(6) 0.1006(3) 0.0319(13) Uani d . 1 C
C3 0.6301(2) 0.2155(7) 0.1630(3) 0.0450(16) Uani d . 1 C
H3 0.6127 0.2093 0.2028 0.054 Uiso calc R 1 H
C4 0.6735(3) 0.2874(10) 0.1665(4) 0.071(2) Uani d . 1 C
H4 0.6855 0.3290 0.2089 0.085 Uiso calc R 1 H
C5 0.6999(3) 0.2994(9) 0.1083(4) 0.071(2) Uani d . 1 C
H5 0.7289 0.3518 0.1109 0.085 Uiso calc R 1 H
C6 0.6829(3) 0.2331(9) 0.0469(4) 0.063(2) Uani d . 1 C
H6 0.7008 0.2373 0.0076 0.075 Uiso calc R 1 H
C7 0.6393(2) 0.1603(8) 0.0427(3) 0.0454(17) Uani d . 1 C
H7 0.6279 0.1159 0.0005 0.054 Uiso calc R 1 H
C8 0.4094(2) -0.1110(6) 0.1814(3) 0.0320(14) Uani d . 1 C
C9 0.3720(2) -0.1354(7) 0.2332(3) 0.0357(14) Uani d . 1 C
C10 0.3832(2) -0.2155(8) 0.2942(3) 0.0484(17) Uani d . 1 C
H10 0.4144 -0.2503 0.3041 0.058 Uiso calc R 1 H
C11 0.3486(3) -0.2444(9) 0.3404(4) 0.070(2) Uani d . 1 C
H11 0.3561 -0.3019 0.3805 0.084 Uiso calc R 1 H
C12 0.3036(3) -0.1894(11) 0.3279(5) 0.086(3) Uani d . 1 C
H12 0.2803 -0.2075 0.3595 0.103 Uiso calc R 1 H
C13 0.2925(3) -0.1060(11) 0.2675(4) 0.078(3) Uani d . 1 C
H13 0.2618 -0.0665 0.2592 0.094 Uiso calc R 1 H
C14 0.3262(2) -0.0804(8) 0.2197(4) 0.0561(19) Uani d . 1 C
H14 0.3182 -0.0265 0.1787 0.067 Uiso calc R 1 H
C15 0.4311(2) 0.2482(6) 0.1359(3) 0.0345(14) Uani d . 1 C
C16 0.3854(2) 0.3339(6) 0.1197(3) 0.0360(14) Uani d . 1 C
C17 0.3693(3) 0.4405(7) 0.1644(4) 0.0504(17) Uani d . 1 C
H17 0.3872 0.4630 0.2060 0.060 Uiso calc R 1 H
C18 0.3268(3) 0.5144(9) 0.1480(5) 0.071(2) Uani d . 1 C
H18 0.3168 0.5895 0.1779 0.086 Uiso calc R 1 H
C19 0.2989(3) 0.4800(11) 0.0888(5) 0.083(3) Uani d . 1 C
H19 0.2699 0.5296 0.0785 0.100 Uiso calc R 1 H
C20 0.3145(3) 0.3704(11) 0.0446(4) 0.080(3) Uani d . 1 C
H20 0.2957 0.3451 0.0041 0.096 Uiso calc R 1 H
C21 0.3569(3) 0.2985(9) 0.0592(4) 0.059(2) Uani d . 1 C
H21 0.3670 0.2250 0.0286 0.071 Uiso calc R 1 H
C22 0.5361(2) -0.3480(5) 0.0385(3) 0.0251(12) Uani d . 1 C
H22 0.5454 -0.2965 -0.0009 0.030 Uiso calc R 1 H
C23 0.5541(3) -0.4801(8) 0.0604(4) 0.0532(18) Uani d . 1 C
H23 0.5775 -0.5356 0.0393 0.064 Uiso calc R 1 H
C24 0.5325(3) -0.5191(7) 0.1184(4) 0.0539(19) Uani d . 1 C
H24 0.5378 -0.6057 0.1456 0.065 Uiso calc R 1 H
C25 0.5010(3) -0.4036(7) 0.1289(3) 0.0461(17) Uani d . 1 C
H25 0.4808 -0.3992 0.1656 0.055 Uiso calc R 1 H
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
O6 Cd1 O6 2_655 . 100.7(2)
O6 Cd1 O3 2_655 2_655 87.55(15)
O6 Cd1 O3 . 2_655 171.57(15)
O6 Cd1 O3 2_655 . 171.58(14)
O6 Cd1 O3 . . 87.55(15)
O3 Cd1 O3 2_655 . 84.2(2)
O6 Cd1 O1 2_655 . 92.56(14)
O6 Cd1 O1 . . 95.17(14)
O3 Cd1 O1 2_655 . 86.00(13)
O3 Cd1 O1 . . 85.02(13)
O6 Cd1 O1 2_655 2_655 95.17(14)
O6 Cd1 O1 . 2_655 92.55(14)
O3 Cd1 O1 2_655 2_655 85.03(13)
O3 Cd1 O1 . 2_655 86.00(13)
O1 Cd1 O1 . 2_655 167.89(18)
N1 Cd2 O5 . . 173.40(17)
N1 Cd2 O2 . 5_655 98.99(15)
O5 Cd2 O2 . 5_655 83.63(14)
N1 Cd2 O4 . . 104.16(17)
O5 Cd2 O4 . . 81.28(16)
O2 Cd2 O4 5_655 . 99.20(14)
N1 Cd2 O2 . . 88.84(16)
O5 Cd2 O2 . . 85.86(15)
O2 Cd2 O2 5_655 . 76.72(14)
O4 Cd2 O2 . . 166.89(15)
N1 Cd2 O3 . . 87.08(15)
O5 Cd2 O3 . . 93.27(13)
O2 Cd2 O3 5_655 . 153.40(14)
O4 Cd2 O3 . . 54.30(13)
O2 Cd2 O3 . . 129.54(12)
N1 Cd2 O1 . . 95.60(15)
O5 Cd2 O1 . . 78.05(13)
O2 Cd2 O1 5_655 . 126.72(13)
O4 Cd2 O1 . . 126.12(13)
O2 Cd2 O1 . . 52.60(12)
O3 Cd2 O1 . . 77.82(13)
N1 Cd2 C8 . . 96.88(17)
O5 Cd2 C8 . . 86.33(16)
O2 Cd2 C8 5_655 . 126.11(16)
O4 Cd2 C8 . . 26.92(15)
O2 Cd2 C8 . . 154.74(15)
O3 Cd2 C8 . . 27.40(14)
O1 Cd2 C8 . . 102.24(15)
C1 O1 Cd1 . . 164.8(4)
C1 O1 Cd2 . . 90.7(3)
Cd1 O1 Cd2 . . 92.40(13)
C1 O2 Cd2 . 5_655 152.9(4)
C1 O2 Cd2 . . 95.9(3)
Cd2 O2 Cd2 5_655 . 103.28(14)
C8 O3 Cd1 . . 129.2(4)
C8 O3 Cd2 . . 88.9(3)
Cd1 O3 Cd2 . . 94.58(14)
C8 O4 Cd2 . . 95.2(4)
C15 O5 Cd2 . . 125.1(3)
C15 O6 Cd1 . . 127.8(4)
C22 N1 C25 . . 105.3(5)
C22 N1 Cd2 . . 126.1(4)
C25 N1 Cd2 . . 126.9(4)
O1 C1 O2 . . 120.7(5)
O1 C1 C2 . . 119.7(5)
O2 C1 C2 . . 119.5(5)
C3 C2 C7 . . 118.9(6)
C3 C2 C1 . . 120.0(5)
C7 C2 C1 . . 121.1(5)
C4 C3 C2 . . 119.9(6)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C3 C4 C5 . . 121.4(7)
C3 C4 H4 . . 119.3
C5 C4 H4 . . 119.3
C6 C5 C4 . . 118.9(7)
C6 C5 H5 . . 120.6
C4 C5 H5 . . 120.6
C5 C6 C7 . . 120.4(7)
C5 C6 H6 . . 119.8
C7 C6 H6 . . 119.8
C6 C7 C2 . . 120.6(6)
C6 C7 H7 . . 119.7
C2 C7 H7 . . 119.7
O4 C8 O3 . . 121.5(6)
O4 C8 C9 . . 118.5(6)
O3 C8 C9 . . 120.0(5)
O4 C8 Cd2 . . 57.8(3)
O3 C8 Cd2 . . 63.7(3)
C9 C8 Cd2 . . 176.2(4)
C14 C9 C10 . . 119.6(6)
C14 C9 C8 . . 120.4(6)
C10 C9 C8 . . 119.9(6)
C9 C10 C11 . . 120.3(7)
C9 C10 H10 . . 119.9
C11 C10 H10 . . 119.9
C12 C11 C10 . . 120.4(8)
C12 C11 H11 . . 119.8
C10 C11 H11 . . 119.8
C11 C12 C13 . . 119.3(8)
C11 C12 H12 . . 120.4
C13 C12 H12 . . 120.4
C14 C13 C12 . . 121.0(8)
C14 C13 H13 . . 119.5
C12 C13 H13 . . 119.5
C9 C14 C13 . . 119.3(7)
C9 C14 H14 . . 120.4
C13 C14 H14 . . 120.4
O5 C15 O6 . . 125.0(6)
O5 C15 C16 . . 118.4(5)
O6 C15 C16 . . 116.6(5)
C17 C16 C21 . . 118.5(6)
C17 C16 C15 . . 122.1(6)
C21 C16 C15 . . 119.3(6)
C16 C17 C18 . . 120.1(7)
C16 C17 H17 . . 119.9
C18 C17 H17 . . 119.9
C19 C18 C17 . . 121.3(8)
C19 C18 H18 . . 119.3
C17 C18 H18 . . 119.3
C18 C19 C20 . . 118.6(8)
C18 C19 H19 . . 120.7
C20 C19 H19 . . 120.7
C21 C20 C19 . . 120.9(8)
C21 C20 H20 . . 119.6
C19 C20 H20 . . 119.6
C20 C21 C16 . . 120.5(8)
C20 C21 H21 . . 119.7
C16 C21 H21 . . 119.7
N1 C22 C23 . . 111.6(5)
N1 C22 H22 . . 124.2
C23 C22 H22 . . 124.2
C22 C23 C24 . . 107.6(6)
C22 C23 H23 . . 126.2
C24 C23 H23 . . 126.2
C23 C24 C25 . . 105.1(6)
C23 C24 H24 . . 127.5
C25 C24 H24 . . 127.5
N1 C25 C24 . . 110.5(6)
N1 C25 H25 . . 124.8
C24 C25 H25 . . 124.8
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 O6 2_655 2.235(4) ?
Cd1 O6 . 2.235(4) y
Cd1 O3 2_655 2.298(4) ?
Cd1 O3 . 2.298(4) y
Cd1 O1 . 2.324(4) y
Cd1 O1 2_655 2.324(4) ?
Cd2 N1 . 2.267(5) y
Cd2 O5 . 2.288(4) y
Cd2 O2 5_655 2.302(4) y
Cd2 O4 . 2.328(4) y
Cd2 O2 . 2.398(4) y
Cd2 O3 . 2.456(4) y
Cd2 O1 . 2.515(4) y
Cd2 C8 . 2.739(6) ?
O1 C1 . 1.247(6) ?
O2 C1 . 1.260(6) ?
O2 Cd2 5_655 2.302(4) ?
O3 C8 . 1.261(7) ?
O4 C8 . 1.245(7) ?
O5 C15 . 1.250(7) ?
O6 C15 . 1.262(6) ?
N1 C22 . 1.316(7) ?
N1 C25 . 1.326(7) ?
C1 C2 . 1.495(8) ?
C2 C3 . 1.377(7) ?
C2 C7 . 1.385(8) ?
C3 C4 . 1.367(9) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.378(10) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.366(9) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.373(9) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.503(8) ?
C9 C14 . 1.374(9) ?
C9 C10 . 1.378(8) ?
C10 C11 . 1.379(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.353(11) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.383(11) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.374(10) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.496(8) ?
C16 C17 . 1.368(8) ?
C16 C21 . 1.391(8) ?
C17 C18 . 1.374(10) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.360(12) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.374(12) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.356(10) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.326(8) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.341(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.371(9) ?
C24 H24 . 0.9300 ?
C25 H25 . 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
C3 H3 O6 2_655 0.93 2.59 3.503(7) 167
C7 H7 O4 5_655 0.93 2.33 3.217(7) 159
C22 H22 O5 5_655 0.93 1.89 2.808(7) 167
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
O6 Cd1 O1 C1 2_655 . -62.3(13)
O6 Cd1 O1 C1 . . 38.7(14)
O3 Cd1 O1 C1 2_655 . -149.7(13)
O3 Cd1 O1 C1 . . 125.7(14)
O1 Cd1 O1 C1 2_655 . 168.0(13)
O6 Cd1 O1 Cd2 2_655 . -163.88(13)
O6 Cd1 O1 Cd2 . . -62.87(14)
O3 Cd1 O1 Cd2 2_655 . 108.76(13)
O3 Cd1 O1 Cd2 . . 24.20(13)
N1 Cd2 O1 C1 . . 86.1(3)
O5 Cd2 O1 C1 . . -92.1(3)
O2 Cd2 O1 C1 5_655 . -19.5(3)
O4 Cd2 O1 C1 . . -161.8(3)
O2 Cd2 O1 C1 . . 1.9(3)
O3 Cd2 O1 C1 . . 171.9(3)
C8 Cd2 O1 C1 . . -175.6(3)
N1 Cd2 O1 Cd1 . . -108.79(15)
O5 Cd2 O1 Cd1 . . 73.03(14)
O2 Cd2 O1 Cd1 5_655 . 145.61(14)
O4 Cd2 O1 Cd1 . . 3.3(2)
O2 Cd2 O1 Cd1 . . 167.0(2)
O3 Cd2 O1 Cd1 . . -23.01(12)
C8 Cd2 O1 Cd1 . . -10.49(16)
N1 Cd2 O2 C1 . . -99.8(3)
O5 Cd2 O2 C1 . . 76.3(3)
O2 Cd2 O2 C1 5_655 . 160.7(4)
O4 Cd2 O2 C1 . . 87.5(6)
O3 Cd2 O2 C1 . . -14.6(4)
O1 Cd2 O2 C1 . . -1.8(3)
C8 Cd2 O2 C1 . . 4.0(5)
N1 Cd2 O2 Cd2 . 5_655 99.52(16)
O5 Cd2 O2 Cd2 . 5_655 -84.42(16)
O2 Cd2 O2 Cd2 5_655 5_655 0.0
O4 Cd2 O2 Cd2 . 5_655 -73.2(6)
O3 Cd2 O2 Cd2 . 5_655 -175.24(12)
O1 Cd2 O2 Cd2 . 5_655 -162.5(2)
C8 Cd2 O2 Cd2 . 5_655 -156.7(3)
O6 Cd1 O3 C8 . . -21.8(5)
O3 Cd1 O3 C8 2_655 . 156.3(5)
O1 Cd1 O3 C8 . . -117.2(5)
O1 Cd1 O3 C8 2_655 . 70.9(5)
O6 Cd1 O3 Cd2 . . 70.52(14)
O3 Cd1 O3 Cd2 2_655 . -111.35(17)
O1 Cd1 O3 Cd2 . . -24.89(13)
O1 Cd1 O3 Cd2 2_655 . 163.25(14)
N1 Cd2 O3 C8 . . -111.0(3)
O5 Cd2 O3 C8 . . 75.6(3)
O2 Cd2 O3 C8 5_655 . -6.7(5)
O4 Cd2 O3 C8 . . -1.3(3)
O2 Cd2 O3 C8 . . 162.9(3)
O1 Cd2 O3 C8 . . 152.6(3)
N1 Cd2 O3 Cd1 . . 119.72(17)
O5 Cd2 O3 Cd1 . . -53.68(16)
O2 Cd2 O3 Cd1 5_655 . -136.0(2)
O4 Cd2 O3 Cd1 . . -130.5(2)
O2 Cd2 O3 Cd1 . . 33.6(2)
O1 Cd2 O3 Cd1 . . 23.34(12)
C8 Cd2 O3 Cd1 . . -129.2(4)
N1 Cd2 O4 C8 . . 77.0(4)
O5 Cd2 O4 C8 . . -99.1(3)
O2 Cd2 O4 C8 5_655 . 178.8(3)
O2 Cd2 O4 C8 . . -110.5(6)
O3 Cd2 O4 C8 . . 1.3(3)
O1 Cd2 O4 C8 . . -30.9(4)
O2 Cd2 O5 C15 5_655 . 146.1(5)
O4 Cd2 O5 C15 . . 45.8(5)
O2 Cd2 O5 C15 . . -136.8(5)
O3 Cd2 O5 C15 . . -7.4(5)
O1 Cd2 O5 C15 . . -84.2(5)
C8 Cd2 O5 C15 . . 19.1(5)
O6 Cd1 O6 C15 2_655 . 125.2(5)
O3 Cd1 O6 C15 . . -53.2(5)
O1 Cd1 O6 C15 . . 31.6(5)
O1 Cd1 O6 C15 2_655 . -139.0(5)
O2 Cd2 N1 C22 5_655 . 50.1(5)
O4 Cd2 N1 C22 . . 152.0(4)
O2 Cd2 N1 C22 . . -26.3(5)
O3 Cd2 N1 C22 . . -156.0(5)
O1 Cd2 N1 C22 . . -78.5(5)
C8 Cd2 N1 C22 . . 178.4(4)
O2 Cd2 N1 C25 5_655 . -147.5(5)
O4 Cd2 N1 C25 . . -45.6(5)
O2 Cd2 N1 C25 . . 136.1(5)
O3 Cd2 N1 C25 . . 6.5(5)
O1 Cd2 N1 C25 . . 83.9(5)
C8 Cd2 N1 C25 . . -19.2(5)
Cd1 O1 C1 O2 . . -105.0(13)
Cd2 O1 C1 O2 . . -3.3(5)
Cd1 O1 C1 C2 . . 75.6(14)
Cd2 O1 C1 C2 . . 177.3(4)
Cd2 O2 C1 O1 5_655 . 138.5(6)
Cd2 O2 C1 O1 . . 3.4(5)
Cd2 O2 C1 C2 5_655 . -42.1(11)
Cd2 O2 C1 C2 . . -177.1(4)
O1 C1 C2 C3 . . -7.6(8)
O2 C1 C2 C3 . . 173.0(5)
O1 C1 C2 C7 . . 171.4(5)
O2 C1 C2 C7 . . -8.1(8)
C7 C2 C3 C4 . . 1.5(10)
C1 C2 C3 C4 . . -179.5(6)
C2 C3 C4 C5 . . 0.5(12)
C3 C4 C5 C6 . . -2.3(13)
C4 C5 C6 C7 . . 2.2(13)
C5 C6 C7 C2 . . -0.3(12)
C3 C2 C7 C6 . . -1.6(10)
C1 C2 C7 C6 . . 179.4(6)
Cd2 O4 C8 O3 . . -2.4(6)
Cd2 O4 C8 C9 . . 179.0(4)
Cd1 O3 C8 O4 . . 97.3(6)
Cd2 O3 C8 O4 . . 2.3(5)
Cd1 O3 C8 C9 . . -84.2(6)
Cd2 O3 C8 C9 . . -179.2(5)
Cd1 O3 C8 Cd2 . . 95.0(4)
N1 Cd2 C8 O4 . . -107.9(3)
O5 Cd2 C8 O4 . . 77.9(3)
O2 Cd2 C8 O4 5_655 . -1.4(4)
O2 Cd2 C8 O4 . . 150.1(4)
O3 Cd2 C8 O4 . . -177.7(5)
O1 Cd2 C8 O4 . . 154.9(3)
N1 Cd2 C8 O3 . . 69.9(3)
O5 Cd2 C8 O3 . . -104.3(3)
O2 Cd2 C8 O3 5_655 . 176.3(3)
O4 Cd2 C8 O3 . . 177.7(5)
O2 Cd2 C8 O3 . . -32.1(5)
O1 Cd2 C8 O3 . . -27.4(3)
O4 C8 C9 C14 . . -26.1(8)
O3 C8 C9 C14 . . 155.3(6)
O4 C8 C9 C10 . . 152.9(6)
O3 C8 C9 C10 . . -25.7(8)
C14 C9 C10 C11 . . 1.9(10)
C8 C9 C10 C11 . . -177.1(6)
C9 C10 C11 C12 . . -2.6(12)
C10 C11 C12 C13 . . 1.0(14)
C11 C12 C13 C14 . . 1.1(14)
C10 C9 C14 C13 . . 0.2(10)
C8 C9 C14 C13 . . 179.2(6)
C12 C13 C14 C9 . . -1.7(12)
Cd2 O5 C15 O6 . . 53.4(8)
Cd2 O5 C15 C16 . . -126.7(4)
Cd1 O6 C15 O5 . . -18.0(9)
Cd1 O6 C15 C16 . . 162.1(4)
O5 C15 C16 C17 . . -158.8(6)
O6 C15 C16 C17 . . 21.1(8)
O5 C15 C16 C21 . . 24.9(8)
O6 C15 C16 C21 . . -155.2(6)
C21 C16 C17 C18 . . -2.5(10)
C15 C16 C17 C18 . . -178.8(6)
C16 C17 C18 C19 . . 2.5(12)
C17 C18 C19 C20 . . -1.0(13)
C18 C19 C20 C21 . . -0.5(14)
C19 C20 C21 C16 . . 0.4(13)
C17 C16 C21 C20 . . 1.1(11)
C15 C16 C21 C20 . . 177.5(7)
C25 N1 C22 C23 . . 0.4(7)
Cd2 N1 C22 C23 . . 165.9(4)
N1 C22 C23 C24 . . -0.4(8)
C22 C23 C24 C25 . . 0.2(8)
C22 N1 C25 C24 . . -0.2(7)
Cd2 N1 C25 C24 . . -165.6(4)
C23 C24 C25 N1 . . 0.0(8)
