#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/47/4324771.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_4324771
loop_
_publ_author_name
'Susan M. Vickers'
'Peter D. Frischmann'
'Mark J. MacLachlan'
_publ_section_title
;
 Family of Cadmium Acetate Coordination Networks With Structurally Diverse
 [Cd4(OAc)9(μ3-OH)]2- Secondary Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2957
_journal_page_last               2965
_journal_paper_doi               10.1021/ic1023828
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C9 H16.5 Cd2.5 O11'
_chemical_formula_weight         581.72
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.271(11)
_cell_angle_beta                 95.918(11)
_cell_angle_gamma                118.105(8)
_cell_formula_units_Z            4
_cell_length_a                   10.989(3)
_cell_length_b                   11.088(3)
_cell_length_c                   16.011(5)
_cell_measurement_reflns_used    16349
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      2.31
_cell_volume                     1683.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Bruker X8 Apex II'
_diffrn_measurement_method       'area detector'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22163
_diffrn_reflns_theta_full        31.27
_diffrn_reflns_theta_max         31.27
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_description       rod
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.745
_refine_diff_density_min         -4.752
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+8.1268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                8227
_reflns_number_total             8914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1023828_si_002_3.cif
_cod_data_source_block           Complex3
_cod_original_cell_volume        1683.7(8)
_cod_original_formula_sum        'C9 H16.50 Cd2.50 O11'
_cod_database_code               4324771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1877(4) 0.7837(4) 0.4877(2) 0.0223(8) Uani 1 1 d .
H1A H 0.2336 0.7305 0.4747 0.033 Uiso 1 1 calc R
H1B H 0.1066 0.7293 0.5117 0.033 Uiso 1 1 calc R
H1C H 0.2510 0.8667 0.5280 0.033 Uiso 1 1 calc R
C2 C 0.1429(4) 0.8229(3) 0.4060(2) 0.0135(6) Uani 1 1 d .
C3 C -0.4019(4) 0.8278(5) 0.4661(3) 0.0280(9) Uani 1 1 d .
H3A H -0.5013 0.7883 0.4489 0.042 Uiso 1 1 calc R
H3B H -0.3672 0.9098 0.5086 0.042 Uiso 1 1 calc R
H3C H -0.3822 0.7613 0.4893 0.042 Uiso 1 1 calc R
C4 C -0.3309(4) 0.8654(3) 0.3894(2) 0.0166(7) Uani 1 1 d .
C5 C -0.2010(4) 0.6081(4) 0.4674(2) 0.0236(8) Uani 1 1 d .
H5A H -0.1378 0.6667 0.4338 0.035 Uiso 1 1 calc R
H5B H -0.2957 0.5686 0.4378 0.035 Uiso 1 1 calc R
H5C H -0.1805 0.5349 0.4764 0.035 Uiso 1 1 calc R
C6 C -0.1838(4) 0.6935(4) 0.5527(2) 0.0164(6) Uani 1 1 d .
C7 C 0.4173(4) 1.1513(4) 0.2870(2) 0.0174(7) Uani 1 1 d .
C8 C 0.4770(4) 1.0520(4) 0.2862(3) 0.0294(9) Uani 1 1 d .
H8A H 0.4023 0.9582 0.2678 0.044 Uiso 1 1 calc R
H8B H 0.5235 1.0616 0.3427 0.044 Uiso 1 1 calc R
H8C H 0.5429 1.0738 0.2478 0.044 Uiso 1 1 calc R
C9 C -0.2653(4) 0.6221(4) 0.1884(2) 0.0156(6) Uani 1 1 d .
C10 C -0.3528(4) 0.4661(4) 0.1561(3) 0.0221(7) Uani 1 1 d .
H10A H -0.4504 0.4399 0.1469 0.033 Uiso 1 1 calc R
H10B H -0.3350 0.4175 0.1977 0.033 Uiso 1 1 calc R
H10C H -0.3279 0.4425 0.1034 0.033 Uiso 1 1 calc R
C11 C -0.0888(4) 1.2854(4) 0.2772(2) 0.0164(6) Uani 1 1 d .
C12 C -0.1158(4) 1.4019(4) 0.3132(3) 0.0269(9) Uani 1 1 d .
H12A H -0.0373 1.4900 0.3108 0.040 Uiso 1 1 calc R
H12B H -0.1283 1.3967 0.3714 0.040 Uiso 1 1 calc R
H12C H -0.1988 1.3923 0.2800 0.040 Uiso 1 1 calc R
C13 C 0.1097(4) 0.7859(4) 0.0684(2) 0.0159(6) Uani 1 1 d .
C14 C 0.1091(5) 0.7215(4) -0.0202(2) 0.0250(8) Uani 1 1 d .
H14A H 0.0656 0.7516 -0.0620 0.037 Uiso 1 1 calc R
H14B H 0.0575 0.6221 -0.0268 0.037 Uiso 1 1 calc R
H14C H 0.2037 0.7500 -0.0280 0.037 Uiso 1 1 calc R
C15 C -0.3107(4) 0.9293(4) 0.0548(2) 0.0171(7) Uani 1 1 d .
C16 C -0.3823(4) 0.9109(4) -0.0359(3) 0.0236(8) Uani 1 1 d .
H16A H -0.4774 0.8906 -0.0356 0.035 Uiso 1 1 calc R
H16B H -0.3815 0.8357 -0.0712 0.035 Uiso 1 1 calc R
H16C H -0.3332 0.9950 -0.0579 0.035 Uiso 1 1 calc R
C17 C 0.2369(4) 0.3104(3) 0.1088(2) 0.0137(6) Uani 1 1 d .
C18 C 0.2745(4) 0.3684(4) 0.0280(2) 0.0212(7) Uani 1 1 d .
H18A H 0.3491 0.4629 0.0427 0.032 Uiso 1 1 calc R
H18B H 0.1940 0.3654 -0.0041 0.032 Uiso 1 1 calc R
H18C H 0.3043 0.3136 -0.0059 0.032 Uiso 1 1 calc R
O1 O 0.0797(3) 0.8937(3) 0.40620(16) 0.0172(5) Uani 1 1 d .
O2 O 0.1724(3) 0.7831(3) 0.33683(16) 0.0179(5) Uani 1 1 d .
O3 O -0.1987(3) 0.9197(3) 0.39634(16) 0.0178(5) Uani 1 1 d .
O4 O -0.4068(3) 0.8440(3) 0.31669(18) 0.0214(6) Uani 1 1 d .
O5 O -0.0922(3) 0.8218(3) 0.57107(16) 0.0200(5) Uani 1 1 d .
O6 O 0.2589(3) 1.3656(3) 0.39369(18) 0.0268(6) Uani 1 1 d .
O7 O 0.4979(3) 0.2788(3) 0.3093(2) 0.0273(6) Uani 1 1 d .
O8 O 0.2826(3) 1.0954(3) 0.26274(19) 0.0206(5) Uani 1 1 d .
O9 O -0.1350(3) 0.6736(3) 0.2038(2) 0.0234(6) Uani 1 1 d .
O10 O -0.3322(3) 0.6910(3) 0.1966(2) 0.0226(6) Uani 1 1 d .
O11 O -0.1824(3) 1.1624(3) 0.2757(2) 0.0299(7) Uani 1 1 d .
O12 O 0.0286(3) 1.3222(3) 0.25248(18) 0.0205(5) Uani 1 1 d .
O13 O 0.1633(3) 0.7583(3) 0.13288(17) 0.0198(5) Uani 1 1 d .
O14 O 0.0544(3) 0.8642(3) 0.07860(16) 0.0157(5) Uani 1 1 d .
O15 O -0.3834(3) 0.9154(3) 0.11391(19) 0.0269(6) Uani 1 1 d .
O16 O -0.1835(3) 0.9572(3) 0.07088(16) 0.0179(5) Uani 1 1 d .
O17 O 0.3032(3) 0.3869(2) 0.18139(16) 0.0160(5) Uani 1 1 d .
O18 O -0.1400(3) 0.8143(2) -0.10562(15) 0.0145(5) Uani 1 1 d .
O19 O -0.0076(3) 1.0008(3) 0.2532(2) 0.0280(7) Uani 1 1 d .
O20 O 0.3748(3) 0.6940(3) 0.12552(18) 0.0190(5) Uani 1 1 d .
O21 O 0.2570(3) 0.5932(3) 0.2934(2) 0.0242(6) Uani 1 1 d .
O22 O 0.5036(3) 0.5264(3) 0.34609(19) 0.0200(5) Uani 1 1 d .
Cd1 Cd 0.0000 1.0000 0.5000 0.01393(7) Uani 1 2 d S
Cd2 Cd -0.22807(3) 0.93948(3) 0.23279(2) 0.02524(7) Uani 1 1 d .
Cd3 Cd 0.08861(3) 0.86660(2) 0.235473(16) 0.01400(6) Uani 1 1 d .
Cd6 Cd 0.44905(2) 0.62002(2) 0.237248(15) 0.01249(6) Uani 1 1 d .
Cd5 Cd 0.0000 1.0000 0.0000 0.01234(7) Uani 1 2 d S
Cd4 Cd 0.16491(3) 1.21801(2) 0.264935(17) 0.01553(6) Uani 1 1 d .
H20A H 0.311(5) 0.705(5) 0.130(3) 0.020(12) Uiso 1 1 d .
H20B H 0.438(7) 0.761(7) 0.116(4) 0.053(19) Uiso 1 1 d .
H21A H 0.236(5) 0.657(6) 0.305(3) 0.026(13) Uiso 1 1 d .
H21B H 0.192(9) 0.526(9) 0.278(5) 0.09(3) Uiso 1 1 d .
H22A H 0.440(6) 0.504(6) 0.369(3) 0.026(14) Uiso 1 1 d .
H22B H 0.503(7) 0.445(7) 0.332(4) 0.058(19) Uiso 1 1 d .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 O2 120.6(3) . .
O1 C2 C1 121.8(3) . .
O2 C2 C1 117.7(3) . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O3 C4 O4 120.1(3) . .
O3 C4 C3 121.1(3) . .
O4 C4 C3 118.8(3) . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O6 C6 O5 120.6(3) 2_576 .
O6 C6 C5 119.0(3) 2_576 .
O5 C6 C5 120.3(3) . .
O7 C7 O8 124.0(3) 1_565 .
O7 C7 C8 119.5(3) 1_565 .
O8 C7 C8 116.5(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O9 C9 O10 125.2(3) . .
O9 C9 C10 117.7(3) . .
O10 C9 C10 117.1(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O11 C11 O12 125.9(3) . .
O11 C11 C12 117.5(3) . .
O12 C11 C12 116.6(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O13 C13 O14 120.3(3) . .
O13 C13 C14 119.0(3) . .
O14 C13 C14 120.7(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O16 C15 O15 121.4(4) . .
O16 C15 C16 121.2(3) . .
O15 C15 C16 117.4(3) . .
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 . .
O17 C17 O18 119.2(3) . 2_565
O17 C17 C18 119.6(3) . .
O18 C17 C18 121.1(3) 2_565 .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C2 O1 Cd1 139.8(2) . .
C2 O2 Cd3 104.8(2) . .
C4 O3 Cd1 140.2(2) . .
C4 O4 Cd6 121.8(2) . 1_455
C4 O4 Cd2 100.0(2) . .
Cd6 O4 Cd2 101.61(11) 1_455 .
C6 O5 Cd1 136.5(2) . .
C6 O6 Cd4 107.6(2) 2_576 .
C7 O8 Cd4 123.7(2) . .
C7 O8 Cd3 135.9(2) . .
Cd4 O8 Cd3 99.18(10) . .
C9 O9 Cd3 150.5(2) . .
C9 O10 Cd6 128.5(2) . 1_455
C9 O10 Cd2 125.9(2) . .
Cd6 O10 Cd2 101.06(10) 1_455 .
C11 O11 Cd2 139.9(3) . .
C11 O12 Cd4 127.3(2) . .
C13 O13 Cd3 95.8(2) . .
C13 O14 Cd5 137.2(2) . .
C13 O14 Cd3 89.5(2) . .
Cd5 O14 Cd3 131.45(11) . .
C15 O15 Cd2 102.0(3) . .
C15 O16 Cd5 139.0(2) . .
C17 O17 Cd6 138.2(2) . .
C17 O17 Cd4 95.6(2) . 1_545
Cd6 O17 Cd4 123.42(11) . 1_545
C17 O18 Cd5 135.5(2) 2_565 .
C17 O18 Cd4 91.94(19) 2_565 2_575
Cd5 O18 Cd4 132.53(11) . 2_575
Cd2 O19 Cd3 127.85(13) . .
Cd2 O19 Cd4 124.46(13) . .
Cd3 O19 Cd4 106.14(12) . .
Cd6 O20 H20A 115(3) . .
Cd6 O20 H20B 110(5) . .
H20A O20 H20B 111(6) . .
Cd6 O21 H21A 125(3) . .
Cd6 O21 H21B 116(7) . .
H21A O21 H21B 110(7) . .
Cd6 O22 H22A 103(4) . .
Cd6 O22 H22B 117(4) . .
H22A O22 H22B 102(6) . .
O5 Cd1 O5 180.000(1) 2_576 .
O5 Cd1 O1 84.98(10) 2_576 .
O5 Cd1 O1 95.02(10) . .
O5 Cd1 O1 95.02(10) 2_576 2_576
O5 Cd1 O1 84.98(10) . 2_576
O1 Cd1 O1 180.00(10) . 2_576
O5 Cd1 O3 84.09(10) 2_576 .
O5 Cd1 O3 95.91(10) . .
O1 Cd1 O3 87.46(9) . .
O1 Cd1 O3 92.54(9) 2_576 .
O5 Cd1 O3 95.91(10) 2_576 2_576
O5 Cd1 O3 84.09(10) . 2_576
O1 Cd1 O3 92.54(9) . 2_576
O1 Cd1 O3 87.46(9) 2_576 2_576
O3 Cd1 O3 180.000(1) . 2_576
O19 Cd2 O11 92.21(10) . .
O19 Cd2 O15 132.66(12) . .
O11 Cd2 O15 90.22(11) . .
O19 Cd2 O4 133.29(11) . .
O11 Cd2 O4 93.73(10) . .
O15 Cd2 O4 93.63(10) . .
O19 Cd2 O10 101.08(9) . .
O11 Cd2 O10 165.69(10) . .
O15 Cd2 O10 84.70(10) . .
O4 Cd2 O10 73.31(9) . .
O19 Cd3 O2 127.96(11) . .
O19 Cd3 O9 88.98(10) . .
O2 Cd3 O9 95.01(10) . .
O19 Cd3 O13 143.54(11) . .
O2 Cd3 O13 88.44(9) . .
O9 Cd3 O13 89.99(10) . .
O19 Cd3 O8 76.20(10) . .
O2 Cd3 O8 96.93(10) . .
O9 Cd3 O8 164.75(9) . .
O13 Cd3 O8 99.77(10) . .
O19 Cd3 O14 89.58(11) . .
O2 Cd3 O14 142.46(9) . .
O9 Cd3 O14 84.06(10) . .
O13 Cd3 O14 54.09(8) . .
O8 Cd3 O14 92.16(9) . .
O20 Cd6 O21 88.70(11) . .
O20 Cd6 O22 174.52(10) . .
O21 Cd6 O22 88.41(12) . .
O20 Cd6 O17 94.18(10) . .
O21 Cd6 O17 82.05(10) . .
O22 Cd6 O17 80.82(10) . .
O20 Cd6 O10 91.90(11) . 1_655
O21 Cd6 O10 168.67(11) . 1_655
O22 Cd6 O10 91.85(11) . 1_655
O17 Cd6 O10 109.18(9) . 1_655
O20 Cd6 O4 94.49(10) . 1_655
O21 Cd6 O4 93.41(11) . 1_655
O22 Cd6 O4 90.32(10) . 1_655
O17 Cd6 O4 170.12(9) . 1_655
O10 Cd6 O4 75.26(10) 1_655 1_655
O18 Cd5 O18 180.00(10) . 2_575
O18 Cd5 O16 88.43(9) . 2_575
O18 Cd5 O16 91.57(9) 2_575 2_575
O18 Cd5 O16 91.57(9) . .
O18 Cd5 O16 88.43(9) 2_575 .
O16 Cd5 O16 180.0 2_575 .
O18 Cd5 O14 88.36(9) . 2_575
O18 Cd5 O14 91.64(9) 2_575 2_575
O16 Cd5 O14 89.08(9) 2_575 2_575
O16 Cd5 O14 90.92(9) . 2_575
O18 Cd5 O14 91.64(9) . .
O18 Cd5 O14 88.36(9) 2_575 .
O16 Cd5 O14 90.92(9) 2_575 .
O16 Cd5 O14 89.08(9) . .
O14 Cd5 O14 180.00(10) 2_575 .
O19 Cd4 O8 77.88(10) . .
O19 Cd4 O6 121.44(11) . .
O8 Cd4 O6 103.98(11) . .
O19 Cd4 O12 97.56(10) . .
O8 Cd4 O12 172.95(10) . .
O6 Cd4 O12 82.96(11) . .
O19 Cd4 O17 142.54(11) . 1_565
O8 Cd4 O17 97.35(9) . 1_565
O6 Cd4 O17 95.89(10) . 1_565
O12 Cd4 O17 82.96(9) . 1_565
O19 Cd4 O18 89.51(11) . 2_575
O8 Cd4 O18 87.74(10) . 2_575
O6 Cd4 O18 148.37(9) . 2_575
O12 Cd4 O18 86.85(9) . 2_575
O17 Cd4 O18 53.05(8) 1_565 2_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.528(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.269(4) .
C2 O2 1.276(4) .
C3 C4 1.514(6) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 O3 1.271(4) .
C4 O4 1.289(5) .
C5 C6 1.514(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 O6 1.268(4) 2_576
C6 O5 1.274(4) .
C7 O7 1.248(4) 1_565
C7 O8 1.300(4) .
C7 C8 1.523(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 O9 1.250(4) .
C9 O10 1.292(4) .
C9 C10 1.523(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O11 1.259(4) .
C11 O12 1.278(4) .
C11 C12 1.523(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O13 1.273(4) .
C13 O14 1.279(4) .
C13 C14 1.514(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 O16 1.271(5) .
C15 O15 1.276(4) .
C15 C16 1.523(5) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 O17 1.276(4) .
C17 O18 1.278(4) 2_565
C17 C18 1.518(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O1 Cd1 2.296(2) .
O2 Cd3 2.272(3) .
O3 Cd1 2.326(3) .
O4 Cd6 2.341(3) 1_455
O4 Cd2 2.383(3) .
O5 Cd1 2.251(3) .
O6 C6 1.268(5) 2_576
O6 Cd4 2.286(3) .
O7 C7 1.248(4) 1_545
O8 Cd4 2.276(3) .
O8 Cd3 2.376(3) .
O9 Cd3 2.329(3) .
O10 Cd6 2.339(3) 1_455
O10 Cd2 2.404(3) .
O11 Cd2 2.286(3) .
O12 Cd4 2.288(3) .
O13 Cd3 2.364(3) .
O14 Cd5 2.306(2) .
O14 Cd3 2.496(3) .
O15 Cd2 2.323(3) .
O16 Cd5 2.295(3) .
O17 Cd6 2.312(2) .
O17 Cd4 2.427(3) 1_545
O18 C17 1.278(4) 2_565
O18 Cd5 2.277(2) .
O18 Cd4 2.505(3) 2_575
O19 Cd2 2.163(3) .
O19 Cd3 2.205(3) .
O19 Cd4 2.226(3) .
O20 Cd6 2.278(3) .
O20 H20A 0.78(5) .
O20 H20B 0.79(7) .
O21 Cd6 2.282(3) .
O21 H21A 0.85(6) .
O21 H21B 0.74(9) .
O22 Cd6 2.289(3) .
O22 H22A 0.77(6) .
O22 H22B 0.91(7) .
Cd1 O5 2.251(3) 2_576
Cd1 O1 2.296(2) 2_576
Cd1 O3 2.326(3) 2_576
Cd6 O10 2.339(3) 1_655
Cd6 O4 2.341(3) 1_655
Cd5 O18 2.277(2) 2_575
Cd5 O16 2.295(3) 2_575
Cd5 O14 2.306(2) 2_575
Cd4 O17 2.427(3) 1_565
Cd4 O18 2.505(3) 2_575
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C2 O1 Cd1 -178.4(2) . .
C1 C2 O1 Cd1 1.0(6) . .
O1 C2 O2 Cd3 0.0(4) . .
C1 C2 O2 Cd3 -179.4(3) . .
O4 C4 O3 Cd1 175.0(2) . .
C3 C4 O3 Cd1 -3.5(6) . .
O3 C4 O4 Cd6 108.1(3) . 1_455
C3 C4 O4 Cd6 -73.3(4) . 1_455
O3 C4 O4 Cd2 -2.3(4) . .
C3 C4 O4 Cd2 176.3(3) . .
O6 C6 O5 Cd1 -147.5(3) 2_576 .
C5 C6 O5 Cd1 34.5(5) . .
O7 C7 O8 Cd4 -4.5(5) 1_565 .
C8 C7 O8 Cd4 176.4(3) . .
O7 C7 O8 Cd3 -169.0(3) 1_565 .
C8 C7 O8 Cd3 11.9(6) . .
O10 C9 O9 Cd3 -9.8(8) . .
C10 C9 O9 Cd3 169.2(4) . .
O9 C9 O10 Cd6 -146.4(3) . 1_455
C10 C9 O10 Cd6 34.6(5) . 1_455
O9 C9 O10 Cd2 5.2(5) . .
C10 C9 O10 Cd2 -173.8(2) . .
O12 C11 O11 Cd2 -2.9(7) . .
C12 C11 O11 Cd2 178.2(3) . .
O11 C11 O12 Cd4 -35.6(5) . .
C12 C11 O12 Cd4 143.3(3) . .
O14 C13 O13 Cd3 6.6(4) . .
C14 C13 O13 Cd3 -171.7(3) . .
O13 C13 O14 Cd5 158.6(2) . .
C14 C13 O14 Cd5 -23.1(5) . .
O13 C13 O14 Cd3 -6.2(3) . .
C14 C13 O14 Cd3 172.1(3) . .
O16 C15 O15 Cd2 -3.4(4) . .
C16 C15 O15 Cd2 176.4(3) . .
O15 C15 O16 Cd5 -177.8(2) . .
C16 C15 O16 Cd5 2.3(6) . .
O18 C17 O17 Cd6 -164.2(2) 2_565 .
C18 C17 O17 Cd6 16.1(5) . .
O18 C17 O17 Cd4 -3.9(3) 2_565 1_545
C18 C17 O17 Cd4 176.4(3) . 1_545
C6 O5 Cd1 O5 77(100) . 2_576
C6 O5 Cd1 O1 -58.3(4) . .
C6 O5 Cd1 O1 121.7(4) . 2_576
C6 O5 Cd1 O3 29.6(4) . .
C6 O5 Cd1 O3 -150.4(4) . 2_576
C2 O1 Cd1 O5 136.0(4) . 2_576
C2 O1 Cd1 O5 -44.0(4) . .
C2 O1 Cd1 O1 177(100) . 2_576
C2 O1 Cd1 O3 -139.8(4) . .
C2 O1 Cd1 O3 40.2(4) . 2_576
C4 O3 Cd1 O5 -137.0(4) . 2_576
C4 O3 Cd1 O5 43.0(4) . .
C4 O3 Cd1 O1 137.8(4) . .
C4 O3 Cd1 O1 -42.2(4) . 2_576
C4 O3 Cd1 O3 -23(100) . 2_576
Cd3 O19 Cd2 O11 178.4(2) . .
Cd4 O19 Cd2 O11 -17.8(2) . .
Cd3 O19 Cd2 O15 -89.2(2) . .
Cd4 O19 Cd2 O15 74.6(2) . .
Cd3 O19 Cd2 O4 81.2(2) . .
Cd4 O19 Cd2 O4 -114.98(17) . .
Cd3 O19 Cd2 O10 3.8(2) . .
Cd4 O19 Cd2 O10 167.58(17) . .
C11 O11 Cd2 O19 29.2(5) . .
C11 O11 Cd2 O15 -103.5(4) . .
C11 O11 Cd2 O4 162.8(4) . .
C11 O11 Cd2 O10 -172.5(4) . .
C15 O15 Cd2 O19 8.9(3) . .
C15 O15 Cd2 O11 102.1(2) . .
C15 O15 Cd2 O4 -164.2(2) . .
C15 O15 Cd2 O10 -91.3(2) . .
C4 O4 Cd2 O19 13.7(3) . .
Cd6 O4 Cd2 O19 -111.90(13) 1_455 .
C4 O4 Cd2 O11 -82.9(2) . .
Cd6 O4 Cd2 O11 151.53(11) 1_455 .
C4 O4 Cd2 O15 -173.3(2) . .
Cd6 O4 Cd2 O15 61.07(11) 1_455 .
C4 O4 Cd2 O10 103.3(2) . .
Cd6 O4 Cd2 O10 -22.29(10) 1_455 .
C9 O10 Cd2 O19 -3.4(3) . .
Cd6 O10 Cd2 O19 154.39(12) 1_455 .
C9 O10 Cd2 O11 -161.2(4) . .
Cd6 O10 Cd2 O11 -3.5(5) 1_455 .
C9 O10 Cd2 O15 129.1(3) . .
Cd6 O10 Cd2 O15 -73.13(11) 1_455 .
C9 O10 Cd2 O4 -135.5(3) . .
Cd6 O10 Cd2 O4 22.27(10) 1_455 .
Cd2 O19 Cd3 O2 -99.7(2) . .
Cd4 O19 Cd3 O2 94.13(16) . .
Cd2 O19 Cd3 O9 -4.2(2) . .
Cd4 O19 Cd3 O9 -170.31(14) . .
Cd2 O19 Cd3 O13 84.4(2) . .
Cd4 O19 Cd3 O13 -81.7(2) . .
Cd2 O19 Cd3 O8 172.2(2) . .
Cd4 O19 Cd3 O8 6.09(12) . .
Cd2 O19 Cd3 O14 79.90(19) . .
Cd4 O19 Cd3 O14 -86.24(13) . .
C2 O2 Cd3 O19 4.4(3) . .
C2 O2 Cd3 O9 -88.3(2) . .
C2 O2 Cd3 O13 -178.1(2) . .
C2 O2 Cd3 O8 82.2(2) . .
C2 O2 Cd3 O14 -175.03(19) . .
C9 O9 Cd3 O19 8.5(5) . .
C9 O9 Cd3 O2 136.5(5) . .
C9 O9 Cd3 O13 -135.1(5) . .
C9 O9 Cd3 O8 -5.0(8) . .
C9 O9 Cd3 O14 -81.2(5) . .
C13 O13 Cd3 O19 -9.2(3) . .
C13 O13 Cd3 O2 174.1(2) . .
C13 O13 Cd3 O9 79.1(2) . .
C13 O13 Cd3 O8 -89.2(2) . .
C13 O13 Cd3 O14 -3.6(2) . .
C7 O8 Cd3 O19 161.2(4) . .
Cd4 O8 Cd3 O19 -5.79(11) . .
C7 O8 Cd3 O2 33.7(4) . .
Cd4 O8 Cd3 O2 -133.25(10) . .
C7 O8 Cd3 O9 175.0(4) . .
Cd4 O8 Cd3 O9 8.0(5) . .
C7 O8 Cd3 O13 -55.9(4) . .
Cd4 O8 Cd3 O13 137.15(10) . .
C7 O8 Cd3 O14 -109.8(4) . .
Cd4 O8 Cd3 O14 83.24(10) . .
C13 O14 Cd3 O19 -179.8(2) . .
Cd5 O14 Cd3 O19 14.01(15) . .
C13 O14 Cd3 O2 -0.2(3) . .
Cd5 O14 Cd3 O2 -166.47(13) . .
C13 O14 Cd3 O9 -90.7(2) . .
Cd5 O14 Cd3 O9 103.02(16) . .
C13 O14 Cd3 O13 3.57(19) . .
Cd5 O14 Cd3 O13 -162.7(2) . .
C13 O14 Cd3 O8 104.1(2) . .
Cd5 O14 Cd3 O8 -62.16(15) . .
C17 O17 Cd6 O20 21.3(3) . .
Cd4 O17 Cd6 O20 -134.98(14) 1_545 .
C17 O17 Cd6 O21 109.4(3) . .
Cd4 O17 Cd6 O21 -46.88(14) 1_545 .
C17 O17 Cd6 O22 -160.9(4) . .
Cd4 O17 Cd6 O22 42.78(14) 1_545 .
C17 O17 Cd6 O10 -72.1(3) . 1_655
Cd4 O17 Cd6 O10 131.54(13) 1_545 1_655
C17 O17 Cd6 O4 172.6(5) . 1_655
Cd4 O17 Cd6 O4 16.3(6) 1_545 1_655
C17 O18 Cd5 O18 -38(100) 2_565 2_575
Cd4 O18 Cd5 O18 140(100) 2_575 2_575
C17 O18 Cd5 O16 138.2(3) 2_565 2_575
Cd4 O18 Cd5 O16 -43.84(15) 2_575 2_575
C17 O18 Cd5 O16 -41.8(3) 2_565 .
Cd4 O18 Cd5 O16 136.16(15) 2_575 .
C17 O18 Cd5 O14 -132.7(3) 2_565 2_575
Cd4 O18 Cd5 O14 45.29(15) 2_575 2_575
C17 O18 Cd5 O14 47.3(3) 2_565 .
Cd4 O18 Cd5 O14 -134.71(15) 2_575 .
C15 O16 Cd5 O18 -46.7(4) . .
C15 O16 Cd5 O18 133.3(4) . 2_575
C15 O16 Cd5 O16 -88(100) . 2_575
C15 O16 Cd5 O14 41.7(4) . 2_575
C15 O16 Cd5 O14 -138.3(4) . .
C13 O14 Cd5 O18 58.5(3) . .
Cd3 O14 Cd5 O18 -141.99(15) . .
C13 O14 Cd5 O18 -121.5(3) . 2_575
Cd3 O14 Cd5 O18 38.01(15) . 2_575
C13 O14 Cd5 O16 -30.0(3) . 2_575
Cd3 O14 Cd5 O16 129.55(15) . 2_575
C13 O14 Cd5 O16 150.0(3) . .
Cd3 O14 Cd5 O16 -50.45(15) . .
C13 O14 Cd5 O14 163(100) . 2_575
Cd3 O14 Cd5 O14 -37(100) . 2_575
Cd2 O19 Cd4 O8 -173.1(2) . .
Cd3 O19 Cd4 O8 -6.31(12) . .
Cd2 O19 Cd4 O6 87.8(2) . .
Cd3 O19 Cd4 O6 -105.43(15) . .
Cd2 O19 Cd4 O12 1.5(2) . .
Cd3 O19 Cd4 O12 168.23(13) . .
Cd2 O19 Cd4 O17 -86.8(2) . 1_565
Cd3 O19 Cd4 O17 79.96(19) . 1_565
Cd2 O19 Cd4 O18 -85.26(18) . 2_575
Cd3 O19 Cd4 O18 81.48(13) . 2_575
C7 O8 Cd4 O19 -163.4(3) . .
Cd3 O8 Cd4 O19 5.70(11) . .
C7 O8 Cd4 O6 -43.7(3) . .
Cd3 O8 Cd4 O6 125.45(11) . .
C7 O8 Cd4 O12 146.4(7) . .
Cd3 O8 Cd4 O12 -44.5(8) . .
C7 O8 Cd4 O17 54.3(3) . 1_565
Cd3 O8 Cd4 O17 -136.57(10) . 1_565
C7 O8 Cd4 O18 106.6(3) . 2_575
Cd3 O8 Cd4 O18 -84.28(10) . 2_575
C6 O6 Cd4 O19 -8.3(3) 2_576 .
C6 O6 Cd4 O8 -92.5(3) 2_576 .
C6 O6 Cd4 O12 86.3(3) 2_576 .
C6 O6 Cd4 O17 168.4(2) 2_576 1_565
C6 O6 Cd4 O18 158.4(2) 2_576 2_575
C11 O12 Cd4 O19 32.1(3) . .
C11 O12 Cd4 O8 81.4(9) . .
C11 O12 Cd4 O6 -88.8(3) . .
C11 O12 Cd4 O17 174.3(3) . 1_565
C11 O12 Cd4 O18 121.2(3) . 2_575
