#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018733.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_7018733
loop_
_publ_author_name
'Lin, Qipu'
'Wu, Tao'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 A twelve-connected porous framework built from rare linear cadmium
 tricarboxylate pentamer.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3620
_journal_page_last               3622
_journal_paper_doi               10.1039/c2dt12392d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C108 H68 Cd5 O28'
_chemical_formula_sum            'C108 H60 Cd5 O28'
_chemical_formula_weight         2367.61
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.859(7)
_cell_length_b                   17.020(3)
_cell_length_c                   27.824(6)
_cell_measurement_reflns_used    540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.74
_cell_volume                     14285(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40888
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             4688.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0682
_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)+(0.1400P)²+43.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                9907
_reflns_number_total             12800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12392d.txt
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7018733
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_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
Cd1 Cd 0.362567(15) 0.20083(3) 0.547927(17) 0.03395(16) Uani 1 1 d .
Cd2 Cd 0.482140(18) 0.17746(3) 0.62953(2) 0.04910(19) Uani 1 1 d .
Cd3 Cd 0.2500 0.7500 0.0000 0.03158(18) Uani 1 2 d S
O1 O 0.08179(19) 0.6140(3) -0.0580(2) 0.0532(13) Uani 1 1 d .
O1W O 0.4586(2) 0.1752(4) 0.6926(2) 0.0764(19) Uani 1 1 d .
O2 O 0.0482(2) 0.5217(3) -0.1197(3) 0.083(2) Uani 1 1 d .
O2W O 0.5254(2) 0.2830(5) 0.6849(3) 0.106(3) Uani 1 1 d .
O3 O 0.34484(19) -0.0961(3) 0.0772(2) 0.0515(13) Uani 1 1 d .
O4 O 0.27452(18) -0.1260(3) 0.0094(2) 0.0455(12) Uani 1 1 d .
O5 O 0.32779(15) 0.2103(3) 0.45511(17) 0.0386(10) Uani 1 1 d .
O6 O 0.26471(15) 0.2722(3) 0.43252(18) 0.0385(10) Uani 1 1 d .
O7 O 0.47269(17) 0.2591(3) 0.5513(2) 0.0571(14) Uani 1 1 d .
O8 O 0.42465(14) 0.2746(2) 0.57774(17) 0.0338(9) Uani 1 1 d .
O9 O 0.0446(2) 0.3986(5) 0.2129(3) 0.090(2) Uani 1 1 d .
O10 O 0.0389(2) 0.3806(4) 0.1294(3) 0.0784(19) Uani 1 1 d .
O11 O 0.38270(19) 0.7487(4) 0.1413(2) 0.0607(15) Uani 1 1 d .
O12 O 0.32151(16) 0.7089(3) 0.06429(19) 0.0437(12) Uani 1 1 d .
C1 C 0.2010(3) 0.3128(4) 0.0893(3) 0.0430(17) Uani 1 1 d .
C2 C 0.2160(3) 0.2523(4) 0.0712(3) 0.0467(19) Uani 1 1 d .
H2A H 0.2063 0.2489 0.0328 0.056 Uiso 1 1 calc R
C3 C 0.2459(3) 0.1949(4) 0.1098(3) 0.0458(18) Uani 1 1 d .
C4 C 0.2594(3) 0.2008(4) 0.1671(3) 0.0466(18) Uani 1 1 d .
H4A H 0.2790 0.1638 0.1932 0.056 Uiso 1 1 calc R
C5 C 0.2442(3) 0.2605(4) 0.1861(3) 0.0415(16) Uani 1 1 d .
C6 C 0.2149(2) 0.3173(4) 0.1467(3) 0.0420(16) Uani 1 1 d .
H6A H 0.2048 0.3580 0.1591 0.050 Uiso 1 1 calc R
C7 C 0.1703(3) 0.3725(4) 0.0476(3) 0.0423(16) Uani 1 1 d .
C8 C 0.1365(3) 0.3500(4) -0.0073(3) 0.0480(18) Uani 1 1 d .
H8A H 0.1333 0.2974 -0.0178 0.058 Uiso 1 1 calc R
C9 C 0.1073(3) 0.4061(4) -0.0467(3) 0.0511(19) Uani 1 1 d .
H9A H 0.0856 0.3910 -0.0837 0.061 Uiso 1 1 calc R
C10 C 0.1112(3) 0.4853(4) -0.0300(3) 0.0482(17) Uani 1 1 d .
C11 C 0.1444(3) 0.5066(4) 0.0241(3) 0.0430(16) Uani 1 1 d .
H11A H 0.1478 0.5591 0.0350 0.052 Uiso 1 1 calc R
C12 C 0.1729(2) 0.4514(4) 0.0623(3) 0.0454(17) Uani 1 1 d .
H12A H 0.1946 0.4672 0.0991 0.054 Uiso 1 1 calc R
C13 C 0.2605(2) 0.1288(4) 0.0905(3) 0.0368(14) Uani 1 1 d .
C14 C 0.3058(2) 0.1109(4) 0.1183(3) 0.0425(16) Uani 1 1 d .
H14A H 0.3267 0.1433 0.1474 0.051 Uiso 1 1 calc R
C15 C 0.3197(3) 0.0453(4) 0.1026(3) 0.0467(17) Uani 1 1 d .
H15A H 0.3498 0.0357 0.1199 0.056 Uiso 1 1 calc R
C16 C 0.2895(2) -0.0055(3) 0.0620(3) 0.0359(14) Uani 1 1 d .
C17 C 0.2451(3) 0.0117(4) 0.0336(3) 0.0450(17) Uani 1 1 d .
H17A H 0.2248 -0.0218 0.0048 0.054 Uiso 1 1 calc R
C18 C 0.2296(2) 0.0782(4) 0.0469(3) 0.0445(16) Uani 1 1 d .
H18A H 0.1994 0.0890 0.0273 0.053 Uiso 1 1 calc R
C19 C 0.2567(2) 0.2615(3) 0.2467(2) 0.0324(13) Uani 1 1 d .
C20 C 0.2995(2) 0.2376(4) 0.2910(3) 0.0409(15) Uani 1 1 d .
H20A H 0.3209 0.2256 0.2829 0.049 Uiso 1 1 calc R
C21 C 0.3096(2) 0.2322(4) 0.3465(3) 0.0398(15) Uani 1 1 d .
H21A H 0.3377 0.2153 0.3751 0.048 Uiso 1 1 calc R
C22 C 0.2795(2) 0.2509(3) 0.3604(2) 0.0335(14) Uani 1 1 d .
C23 C 0.2377(2) 0.2773(4) 0.3176(3) 0.0344(14) Uani 1 1 d .
H23A H 0.2171 0.2920 0.3265 0.041 Uiso 1 1 calc R
C24 C 0.2267(2) 0.2816(3) 0.2612(2) 0.0301(13) Uani 1 1 d .
H24A H 0.1985 0.2983 0.2328 0.036 Uiso 1 1 calc R
C25 C 0.0786(3) 0.5430(5) -0.0723(4) 0.059(2) Uani 1 1 d .
C26 C 0.3034(3) -0.0816(4) 0.0482(3) 0.0430(17) Uani 1 1 d .
C27 C 0.2917(2) 0.2437(4) 0.4219(3) 0.0332(14) Uani 1 1 d .
C28 C 0.3193(2) 0.4723(4) 0.3438(3) 0.0342(14) Uani 1 1 d .
C29 C 0.2749(2) 0.4661(3) 0.3235(3) 0.0353(14) Uani 1 1 d .
H29A H 0.2665 0.4394 0.3454 0.042 Uiso 1 1 calc R
C30 C 0.2418(2) 0.4983(4) 0.2713(3) 0.0391(15) Uani 1 1 d .
C31 C 0.2552(2) 0.5406(4) 0.2404(3) 0.0407(15) Uani 1 1 d .
H31A H 0.2339 0.5638 0.2061 0.049 Uiso 1 1 calc R
C32 C 0.2999(2) 0.5487(4) 0.2599(3) 0.0387(15) Uani 1 1 d .
C33 C 0.3309(2) 0.5125(4) 0.3100(3) 0.0378(15) Uani 1 1 d .
H33A H 0.3606 0.5147 0.3218 0.045 Uiso 1 1 calc R
C34 C 0.3529(2) 0.4320(4) 0.3982(3) 0.0371(14) Uani 1 1 d .
C35 C 0.3894(2) 0.3953(4) 0.4028(3) 0.0455(17) Uani 1 1 d .
H35A H 0.3944 0.3999 0.3735 0.055 Uiso 1 1 calc R
C36 C 0.4182(2) 0.3519(4) 0.4514(3) 0.0426(16) Uani 1 1 d .
H36A H 0.4428 0.3277 0.4549 0.051 Uiso 1 1 calc R
C37 C 0.41009(19) 0.3447(3) 0.4950(2) 0.0319(13) Uani 1 1 d .
C38 C 0.3743(2) 0.3830(4) 0.4904(3) 0.0342(14) Uani 1 1 d .
H38A H 0.3695 0.3800 0.5201 0.041 Uiso 1 1 calc R
C39 C 0.34561(19) 0.4257(3) 0.4418(2) 0.0308(13) Uani 1 1 d .
H39A H 0.3212 0.4504 0.4385 0.037 Uiso 1 1 calc R
C40 C 0.1938(2) 0.4833(4) 0.2491(3) 0.0383(15) Uani 1 1 d .
C41 C 0.1799(2) 0.4623(4) 0.2841(3) 0.0407(15) Uani 1 1 d .
H41A H 0.2001 0.4645 0.3234 0.049 Uiso 1 1 calc R
C42 C 0.1368(2) 0.4376(4) 0.2638(3) 0.0488(17) Uani 1 1 d .
H42A H 0.1283 0.4235 0.2888 0.059 Uiso 1 1 calc R
C43 C 0.1063(2) 0.4345(4) 0.2041(3) 0.0480(18) Uani 1 1 d .
C44 C 0.1193(2) 0.4555(4) 0.1683(3) 0.0491(18) Uani 1 1 d .
H44A H 0.0988 0.4534 0.1290 0.059 Uiso 1 1 calc R
C45 C 0.1618(3) 0.4799(4) 0.1883(3) 0.0508(18) Uani 1 1 d .
H45A H 0.1699 0.4940 0.1628 0.061 Uiso 1 1 calc R
C46 C 0.3132(3) 0.5895(5) 0.2240(3) 0.0501(19) Uani 1 1 d .
C47 C 0.3500(3) 0.6342(5) 0.2472(3) 0.055(2) Uani 1 1 d .
H47A H 0.3682 0.6379 0.2868 0.065 Uiso 1 1 calc R
C48 C 0.3616(2) 0.6748(5) 0.2141(3) 0.055(2) Uani 1 1 d .
H48A H 0.3866 0.7070 0.2313 0.066 Uiso 1 1 calc R
C49 C 0.3357(2) 0.6673(5) 0.1544(3) 0.0449(17) Uani 1 1 d .
C50 C 0.2990(3) 0.6201(4) 0.1307(3) 0.0465(18) Uani 1 1 d .
H50A H 0.2819 0.6141 0.0913 0.056 Uiso 1 1 calc R
C51 C 0.2867(3) 0.5813(4) 0.1632(3) 0.0443(16) Uani 1 1 d .
H51A H 0.2614 0.5500 0.1460 0.053 Uiso 1 1 calc R
C52 C 0.4383(2) 0.2893(4) 0.5438(3) 0.0389(15) Uani 1 1 d .
C53 C 0.0598(2) 0.4020(5) 0.1805(4) 0.057(2) Uani 1 1 d .
C54 C 0.3473(3) 0.7110(5) 0.1189(3) 0.0479(18) Uani 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Cd1 O3 113.90(18) . 6_556
O5 Cd1 O8 102.11(15) . .
O3 Cd1 O8 137.15(18) 6_556 .
O5 Cd1 O12 99.48(17) . 6_566
O3 Cd1 O12 97.00(18) 6_556 6_566
O8 Cd1 O12 99.26(15) . 6_566
O5 Cd1 O1 95.28(18) . 4_545
O3 Cd1 O1 81.04(19) 6_556 4_545
O8 Cd1 O1 73.00(16) . 4_545
O12 Cd1 O1 164.55(17) 6_566 4_545
O5 Cd1 O11 151.9(2) . 6_566
O3 Cd1 O11 82.5(2) 6_556 6_566
O8 Cd1 O11 75.61(18) . 6_566
O12 Cd1 O11 54.35(19) 6_566 6_566
O1 Cd1 O11 110.3(2) 4_545 6_566
O5 Cd1 C54 126.7(2) . 6_566
O3 Cd1 C54 88.1(2) 6_556 6_566
O8 Cd1 C54 88.46(19) . 6_566
O12 Cd1 C54 27.6(2) 6_566 6_566
O1 Cd1 C54 137.1(2) 4_545 6_566
O11 Cd1 C54 26.9(2) 6_566 6_566
O5 Cd1 Cd3 74.67(13) . 4_545
O3 Cd1 Cd3 80.45(15) 6_556 4_545
O8 Cd1 Cd3 133.15(11) . 4_545
O12 Cd1 Cd3 38.79(11) 6_566 4_545
O1 Cd1 Cd3 153.00(12) 4_545 4_545
O11 Cd1 Cd3 86.54(15) 6_566 4_545
C54 Cd1 Cd3 61.42(17) 6_566 4_545
O5 Cd1 Cd2 118.30(13) . .
O3 Cd1 Cd2 99.23(15) 6_556 .
O8 Cd1 Cd2 40.86(10) . .
O12 Cd1 Cd2 127.30(11) 6_566 .
O1 Cd1 Cd2 39.18(12) 4_545 .
O11 Cd1 Cd2 78.68(14) 6_566 .
C54 Cd1 Cd2 103.69(17) 6_566 .
Cd3 Cd1 Cd2 165.100(17) 4_545 .
O10 Cd2 O1W 133.5(2) 8_556 .
O10 Cd2 O2W 93.4(3) 8_556 .
O1W Cd2 O2W 84.2(3) . .
O10 Cd2 O1 105.4(2) 8_556 4_545
O1W Cd2 O1 92.6(2) . 4_545
O2W Cd2 O1 156.5(2) . 4_545
O10 Cd2 O8 140.8(2) 8_556 .
O1W Cd2 O8 85.45(18) . .
O2W Cd2 O8 85.2(2) . .
O1 Cd2 O8 71.37(17) 4_545 .
O10 Cd2 O7 86.5(2) 8_556 .
O1W Cd2 O7 138.53(19) . .
O2W Cd2 O7 82.7(3) . .
O1 Cd2 O7 84.54(19) 4_545 .
O8 Cd2 O7 54.41(16) . .
O10 Cd2 O9 55.3(2) 8_556 8_556
O1W Cd2 O9 78.6(2) . 8_556
O2W Cd2 O9 81.1(3) . 8_556
O1 Cd2 O9 121.1(2) 4_545 8_556
O8 Cd2 O9 159.89(19) . 8_556
O7 Cd2 O9 137.0(2) . 8_556
O10 Cd2 C53 27.4(3) 8_556 8_556
O1W Cd2 C53 106.7(3) . 8_556
O2W Cd2 C53 84.8(3) . 8_556
O1 Cd2 C53 118.3(2) 4_545 8_556
O8 Cd2 C53 163.4(2) . 8_556
O7 Cd2 C53 111.0(3) . 8_556
O9 Cd2 C53 28.0(2) 8_556 8_556
O10 Cd2 C52 112.9(2) 8_556 .
O1W Cd2 C52 113.0(2) . .
O2W Cd2 C52 84.5(2) . .
O1 Cd2 C52 75.30(19) 4_545 .
O8 Cd2 C52 27.86(18) . .
O7 Cd2 C52 26.61(18) . .
O9 Cd2 C52 160.5(2) 8_556 .
C53 Cd2 C52 137.5(3) 8_556 .
O10 Cd2 O2 83.7(2) 8_556 4_545
O1W Cd2 O2 77.2(2) . 4_545
O2W Cd2 O2 150.8(2) . 4_545
O1 Cd2 O2 48.20(18) 4_545 4_545
O8 Cd2 O2 115.14(17) . 4_545
O7 Cd2 O2 125.9(2) . 4_545
O9 Cd2 O2 73.3(2) 8_556 4_545
C53 Cd2 O2 79.3(2) 8_556 4_545
C52 Cd2 O2 123.41(19) . 4_545
O10 Cd2 Cd1 143.69(16) 8_556 .
O1W Cd2 Cd1 71.66(17) . .
O2W Cd2 Cd1 118.0(2) . .
O1 Cd2 Cd1 39.98(13) 4_545 .
O8 Cd2 Cd1 38.20(10) . .
O7 Cd2 Cd1 80.37(13) . .
O9 Cd2 Cd1 141.9(2) 8_556 .
C53 Cd2 Cd1 156.27(17) 8_556 .
C52 Cd2 Cd1 57.26(14) . .
O2 Cd2 Cd1 77.25(14) 4_545 .
O6 Cd3 O6 180.0(2) 6_565 4
O6 Cd3 O4 89.93(17) 6_565 7
O6 Cd3 O4 90.07(17) 4 7
O6 Cd3 O4 90.07(17) 6_565 1_565
O6 Cd3 O4 89.93(17) 4 1_565
O4 Cd3 O4 180.00(8) 7 1_565
O6 Cd3 O12 86.11(15) 6_565 .
O6 Cd3 O12 93.89(15) 4 .
O4 Cd3 O12 90.38(19) 7 .
O4 Cd3 O12 89.62(19) 1_565 .
O6 Cd3 O12 93.89(15) 6_565 7_565
O6 Cd3 O12 86.11(15) 4 7_565
O4 Cd3 O12 89.62(19) 7 7_565
O4 Cd3 O12 90.38(19) 1_565 7_565
O12 Cd3 O12 180.0(2) . 7_565
O6 Cd3 Cd1 67.94(13) 6_565 6_565
O6 Cd3 Cd1 112.06(13) 4 6_565
O4 Cd3 Cd1 123.47(13) 7 6_565
O4 Cd3 Cd1 56.53(13) 1_565 6_565
O12 Cd3 Cd1 39.47(12) . 6_565
O12 Cd3 Cd1 140.53(12) 7_565 6_565
O6 Cd3 Cd1 112.06(13) 6_565 4
O6 Cd3 Cd1 67.94(13) 4 4
O4 Cd3 Cd1 56.53(13) 7 4
O4 Cd3 Cd1 123.47(13) 1_565 4
O12 Cd3 Cd1 140.53(12) . 4
O12 Cd3 Cd1 39.47(12) 7_565 4
Cd1 Cd3 Cd1 180.000(13) 6_565 4
C25 O1 Cd2 107.3(5) . 4
C25 O1 Cd1 124.2(5) . 4
Cd2 O1 Cd1 100.84(18) 4 4
C25 O2 Cd2 84.2(5) . 4
C26 O3 Cd1 113.3(4) . 6
C26 O4 Cd3 138.5(4) . 1_545
C27 O5 Cd1 127.6(4) . .
C27 O6 Cd3 134.0(4) . 4_545
C52 O7 Cd2 91.8(4) . .
C52 O8 Cd1 121.1(4) . .
C52 O8 Cd2 91.8(4) . .
Cd1 O8 Cd2 100.94(15) . .
C53 O9 Cd2 83.2(5) . 8_455
C53 O10 Cd2 96.3(6) . 8_455
C54 O11 Cd1 90.8(4) . 6_565
C54 O12 Cd3 134.3(4) . .
C54 O12 Cd1 95.0(5) . 6_565
Cd3 O12 Cd1 101.73(16) . 6_565
C2 C1 C6 119.4(6) . .
C2 C1 C7 119.9(6) . .
C6 C1 C7 120.7(6) . .
C1 C2 C3 121.6(6) . .
C1 C2 H2A 119.2 . .
C3 C2 H2A 119.2 . .
C4 C3 C2 117.8(6) . .
C4 C3 C13 120.3(6) . .
C2 C3 C13 121.8(6) . .
C5 C4 C3 121.6(6) . .
C5 C4 H4A 119.2 . .
C3 C4 H4A 119.2 . .
C4 C5 C6 119.1(6) . .
C4 C5 C19 119.9(6) . .
C6 C5 C19 120.9(6) . .
C1 C6 C5 120.5(6) . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C12 C7 C8 117.8(6) . .
C12 C7 C1 121.7(6) . .
C8 C7 C1 120.4(6) . .
C7 C8 C9 120.6(6) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
C8 C9 C10 119.6(6) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C11 C10 C9 119.2(6) . .
C11 C10 C25 122.5(7) . .
C9 C10 C25 118.3(7) . .
C10 C11 C12 120.8(6) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C11 C12 C7 121.9(6) . .
C11 C12 H12A 119.0 . .
C7 C12 H12A 119.0 . .
C14 C13 C18 118.5(6) . .
C14 C13 C3 120.1(6) . .
C18 C13 C3 121.2(6) . .
C15 C14 C13 120.5(6) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
C16 C15 C14 120.7(7) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C17 119.6(6) . .
C15 C16 C26 122.0(6) . .
C17 C16 C26 118.4(6) . .
C16 C17 C18 121.5(7) . .
C16 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C17 C18 C13 119.0(7) . .
C17 C18 H18A 120.5 . .
C13 C18 H18A 120.5 . .
C24 C19 C20 118.0(5) . .
C24 C19 C5 121.8(6) . .
C20 C19 C5 120.2(6) . .
C21 C20 C19 119.7(6) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C22 C21 C20 122.1(6) . .
C22 C21 H21A 119.0 . .
C20 C21 H21A 119.0 . .
C21 C22 C23 118.8(5) . .
C21 C22 C27 120.6(6) . .
C23 C22 C27 120.6(6) . .
C22 C23 C24 119.8(6) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C19 C24 C23 121.6(6) . .
C19 C24 H24A 119.2 . .
C23 C24 H24A 119.2 . .
O2 C25 O1 119.9(7) . .
O2 C25 C10 121.0(7) . .
O1 C25 C10 119.0(7) . .
O4 C26 O3 124.1(6) . .
O4 C26 C16 119.9(7) . .
O3 C26 C16 115.9(6) . .
O5 C27 O6 128.7(5) . .
O5 C27 C22 114.9(6) . .
O6 C27 C22 116.4(6) . .
C29 C28 C33 117.5(6) . .
C29 C28 C34 119.9(6) . .
C33 C28 C34 122.5(6) . .
C28 C29 C30 122.6(6) . .
C28 C29 H29A 118.7 . .
C30 C29 H29A 118.7 . .
C31 C30 C29 117.6(6) . .
C31 C30 C40 122.3(6) . .
C29 C30 C40 120.0(6) . .
C30 C31 C32 121.3(6) . .
C30 C31 H31A 119.3 . .
C32 C31 H31A 119.3 . .
C33 C32 C31 118.6(6) . .
C33 C32 C46 120.9(6) . .
C31 C32 C46 120.2(6) . .
C32 C33 C28 122.1(6) . .
C32 C33 H33A 118.9 . .
C28 C33 H33A 118.9 . .
C39 C34 C35 120.1(6) . .
C39 C34 C28 119.7(6) . .
C35 C34 C28 120.0(6) . .
C36 C35 C34 119.6(6) . .
C36 C35 H35A 120.2 . .
C34 C35 H35A 120.2 . .
C35 C36 C37 119.8(6) . .
C35 C36 H36A 120.1 . .
C37 C36 H36A 120.1 . .
C38 C37 C36 119.8(5) . .
C38 C37 C52 120.9(6) . .
C36 C37 C52 119.0(6) . .
C37 C38 C39 120.0(6) . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C34 C39 C38 120.6(6) . .
C34 C39 H39A 119.7 . .
C38 C39 H39A 119.7 . .
C41 C40 C45 117.4(6) . .
C41 C40 C30 122.2(6) . .
C45 C40 C30 119.9(6) . .
C40 C41 C42 123.1(6) . .
C40 C41 H41A 118.5 . .
C42 C41 H41A 118.5 . .
C41 C42 C43 118.2(7) . .
C41 C42 H42A 120.9 . .
C43 C42 H42A 120.9 . .
C44 C43 C42 120.0(7) . .
C44 C43 C53 120.5(7) . .
C42 C43 C53 119.3(7) . .
C43 C44 C45 121.9(7) . .
C43 C44 H44A 119.1 . .
C45 C44 H44A 119.1 . .
C44 C45 C40 119.5(7) . .
C44 C45 H45A 120.2 . .
C40 C45 H45A 120.2 . .
C47 C46 C51 118.5(6) . .
C47 C46 C32 121.7(7) . .
C51 C46 C32 119.8(7) . .
C46 C47 C48 122.1(7) . .
C46 C47 H47A 119.0 . .
C48 C47 H47A 119.0 . .
C47 C48 C49 119.8(8) . .
C47 C48 H48A 120.1 . .
C49 C48 H48A 120.1 . .
C50 C49 C48 118.2(6) . .
C50 C49 C54 121.4(7) . .
C48 C49 C54 120.3(7) . .
C49 C50 C51 122.3(7) . .
C49 C50 H50A 118.9 . .
C51 C50 H50A 118.9 . .
C50 C51 C46 119.0(7) . .
C50 C51 H51A 120.5 . .
C46 C51 H51A 120.5 . .
O7 C52 O8 121.7(5) . .
O7 C52 C37 122.0(6) . .
O8 C52 C37 116.3(6) . .
O7 C52 Cd2 61.5(3) . .
O8 C52 Cd2 60.4(3) . .
C37 C52 Cd2 173.9(4) . .
O10 C53 O9 124.5(7) . .
O10 C53 C43 115.8(9) . .
O9 C53 C43 119.7(7) . .
O10 C53 Cd2 56.3(4) . 8_455
O9 C53 Cd2 68.8(4) . 8_455
C43 C53 Cd2 168.8(6) . 8_455
O11 C54 O12 119.5(7) . .
O11 C54 C49 120.4(7) . .
O12 C54 C49 120.1(7) . .
O11 C54 Cd1 62.3(4) . 6_565
O12 C54 Cd1 57.5(4) . 6_565
C49 C54 Cd1 175.5(5) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.184(4) .
Cd1 O3 2.192(5) 6_556
Cd1 O8 2.286(4) .
Cd1 O12 2.337(5) 6_566
Cd1 O1 2.374(5) 4_545
Cd1 O11 2.446(5) 6_566
Cd1 C54 2.761(7) 6_566
Cd1 Cd3 3.5988(11) 4_545
Cd1 Cd2 3.6292(15) .
Cd2 O10 2.266(7) 8_556
Cd2 O1W 2.325(7) .
Cd2 O2W 2.328(7) .
Cd2 O1 2.334(5) 4_545
Cd2 O8 2.418(4) .
Cd2 O7 2.446(5) .
Cd2 O9 2.541(6) 8_556
Cd2 C53 2.706(7) 8_556
Cd2 C52 2.780(6) .
Cd2 O2 2.822(6) 4_545
Cd3 O6 2.240(4) 6_565
Cd3 O6 2.240(4) 4
Cd3 O4 2.247(5) 7
Cd3 O4 2.247(5) 1_565
Cd3 O12 2.303(5) .
Cd3 O12 2.303(5) 7_565
Cd3 Cd1 3.5988(11) 6_565
Cd3 Cd1 3.5988(11) 4
O1 C25 1.258(9) .
O1 Cd2 2.334(5) 4
O1 Cd1 2.374(5) 4
O2 C25 1.228(10) .
O2 Cd2 2.822(6) 4
O3 C26 1.275(9) .
O3 Cd1 2.192(5) 6
O4 C26 1.264(9) .
O4 Cd3 2.247(5) 1_545
O5 C27 1.249(8) .
O6 C27 1.251(8) .
O6 Cd3 2.240(4) 4_545
O7 C52 1.246(8) .
O8 C52 1.300(8) .
O9 C53 1.282(11) .
O9 Cd2 2.541(6) 8_455
O10 C53 1.252(10) .
O10 Cd2 2.266(7) 8_455
O11 C54 1.249(10) .
O11 Cd1 2.446(5) 6_565
O12 C54 1.282(9) .
O12 Cd1 2.337(5) 6_565
C1 C2 1.378(9) .
C1 C6 1.394(9) .
C1 C7 1.485(9) .
C2 C3 1.418(9) .
C2 H2A 0.9300 .
C3 C4 1.399(9) .
C3 C13 1.458(9) .
C4 C5 1.385(9) .
C4 H4A 0.9300 .
C5 C6 1.414(9) .
C5 C19 1.493(8) .
C6 H6A 0.9300 .
C7 C12 1.392(10) .
C7 C8 1.395(10) .
C8 C9 1.403(10) .
C8 H8A 0.9300 .
C9 C10 1.409(10) .
C9 H9A 0.9300 .
C10 C11 1.370(10) .
C10 C25 1.491(10) .
C11 C12 1.372(9) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.406(10) .
C13 C18 1.409(9) .
C14 C15 1.384(9) .
C14 H14A 0.9300 .
C15 C16 1.369(10) .
C15 H15A 0.9300 .
C16 C17 1.373(10) .
C16 C26 1.511(9) .
C17 C18 1.395(9) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C24 1.380(9) .
C19 C20 1.412(9) .
C20 C21 1.386(9) .
C20 H20A 0.9300 .
C21 C22 1.368(9) .
C21 H21A 0.9300 .
C22 C23 1.393(9) .
C22 C27 1.523(8) .
C23 C24 1.398(8) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C28 C29 1.377(9) .
C28 C33 1.395(8) .
C28 C34 1.498(8) .
C29 C30 1.397(9) .
C29 H29A 0.9300 .
C30 C31 1.391(9) .
C30 C40 1.502(9) .
C31 C32 1.394(9) .
C31 H31A 0.9300 .
C32 C33 1.372(9) .
C32 C46 1.492(9) .
C33 H33A 0.9300 .
C34 C39 1.374(9) .
C34 C35 1.393(9) .
C35 C36 1.390(9) .
C35 H35A 0.9300 .
C36 C37 1.398(9) .
C36 H36A 0.9300 .
C37 C38 1.382(9) .
C37 C52 1.507(8) .
C38 C39 1.384(8) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C41 1.360(9) .
C40 C45 1.445(9) .
C41 C42 1.394(10) .
C41 H41A 0.9300 .
C42 C43 1.411(10) .
C42 H42A 0.9300 .
C43 C44 1.357(11) .
C43 C53 1.528(10) .
C44 C45 1.373(11) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C47 1.347(11) .
C46 C51 1.429(10) .
C47 C48 1.385(10) .
C47 H47A 0.9300 .
C48 C49 1.402(10) .
C48 H48A 0.9300 .
C49 C50 1.369(11) .
C49 C54 1.465(10) .
C50 C51 1.372(9) .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C53 Cd2 2.706(7) 8_455
C54 Cd1 2.761(7) 6_565
