# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
#TrackingRef '- Combo.cif'

_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Pingyun Feng'
_publ_contact_author_email       pingyun.feng@ucr.edu

_publ_section_title              
;
A Twelve-Connected Porous Framework Built from Rare Linear Cadmium Tricarboxylate Pentamers
;
loop_
_publ_author_name
'Pingyun Feng'
'Xianhui Bu'
'Qipu Lin'
'Tao Wu'

data_1
#TrackingRef '- Combo.cif'

_database_code_depnum_ccdc_archive 'CCDC 858707'
#TrackingRef 'Linear-Cd-SBUs-based MOFs.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H68 Cd5 O28'
_chemical_formula_sum            'C108 H60 Cd5 O28'
_chemical_formula_weight         2367.61

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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'

_cell_length_a                   35.859(7)
_cell_length_b                   17.020(3)
_cell_length_c                   27.824(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.73(3)
_cell_angle_gamma                90.00
_cell_volume                     14285(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    540
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      24.83

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4688.0
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            40888
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         25.15
_reflns_number_total             12800
_reflns_number_gt                9907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+43.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12710
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.2056
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0311(3) 0.0486(3) 0.0192(2) -0.00443(17) 0.0117(2) -0.0118(2)
Cd2 0.0392(3) 0.0462(3) 0.0280(3) 0.0045(2) -0.0041(2) 0.0099(2)
Cd3 0.0356(4) 0.0371(3) 0.0277(3) 0.0088(2) 0.0208(3) 0.0128(3)
O1 0.065(4) 0.044(3) 0.064(3) 0.015(2) 0.044(3) 0.016(2)
O1W 0.100(5) 0.076(4) 0.033(3) 0.018(3) 0.023(3) 0.021(4)
O2 0.074(4) 0.059(3) 0.055(4) 0.019(3) -0.005(3) 0.015(3)
O2W 0.060(4) 0.091(5) 0.077(5) -0.016(4) -0.022(4) -0.019(4)
O3 0.059(4) 0.063(3) 0.046(3) 0.000(2) 0.038(3) 0.011(3)
O4 0.068(3) 0.033(2) 0.041(3) 0.006(2) 0.033(3) 0.007(2)
O5 0.033(3) 0.059(3) 0.018(2) 0.0015(19) 0.010(2) -0.013(2)
O6 0.045(3) 0.047(2) 0.028(2) -0.0070(19) 0.022(2) -0.013(2)
O7 0.040(3) 0.066(3) 0.057(3) 0.031(3) 0.021(3) 0.028(3)
O8 0.028(2) 0.031(2) 0.029(2) 0.0062(17) 0.0067(19) -0.0035(17)
O9 0.040(4) 0.122(6) 0.069(4) 0.017(4) 0.004(3) -0.033(4)
O10 0.052(4) 0.083(4) 0.062(4) -0.006(3) 0.006(3) -0.021(3)
O11 0.050(3) 0.094(4) 0.038(3) 0.026(3) 0.024(3) 0.009(3)
O12 0.045(3) 0.062(3) 0.032(2) 0.021(2) 0.026(2) 0.031(2)
C1 0.062(5) 0.034(3) 0.024(3) 0.004(2) 0.018(3) 0.014(3)
C2 0.075(5) 0.041(3) 0.025(3) 0.005(3) 0.028(4) 0.024(3)
C3 0.067(5) 0.043(4) 0.026(3) 0.003(3) 0.024(4) 0.017(3)
C4 0.066(5) 0.042(4) 0.024(3) 0.009(3) 0.019(3) 0.020(3)
C5 0.056(4) 0.041(3) 0.021(3) 0.000(2) 0.018(3) 0.006(3)
C6 0.052(4) 0.040(3) 0.029(3) -0.002(3) 0.019(3) 0.022(3)
C7 0.060(5) 0.044(3) 0.026(3) 0.011(3) 0.026(3) 0.023(3)
C8 0.062(5) 0.034(3) 0.029(3) 0.002(3) 0.012(3) 0.008(3)
C9 0.060(5) 0.043(4) 0.031(4) -0.003(3) 0.012(4) 0.006(3)
C10 0.057(5) 0.047(4) 0.032(4) 0.004(3) 0.019(4) 0.007(3)
C11 0.065(5) 0.030(3) 0.032(3) 0.006(3) 0.024(4) 0.002(3)
C12 0.042(4) 0.060(4) 0.023(3) -0.005(3) 0.010(3) 0.001(3)
C13 0.041(4) 0.037(3) 0.027(3) 0.009(2) 0.016(3) 0.015(3)
C14 0.053(4) 0.041(4) 0.029(3) -0.005(3) 0.019(3) 0.005(3)
C15 0.049(4) 0.043(4) 0.047(4) 0.003(3) 0.025(4) 0.011(3)
C16 0.051(4) 0.032(3) 0.038(3) 0.010(3) 0.033(3) 0.012(3)
C17 0.060(5) 0.040(3) 0.042(4) -0.010(3) 0.032(4) -0.005(3)
C18 0.044(4) 0.053(4) 0.037(4) -0.010(3) 0.023(3) -0.002(3)
C19 0.033(3) 0.034(3) 0.025(3) -0.003(2) 0.013(3) -0.001(3)
C20 0.041(4) 0.062(4) 0.023(3) -0.004(3) 0.019(3) 0.003(3)
C21 0.036(4) 0.059(4) 0.029(3) 0.006(3) 0.021(3) 0.006(3)
C22 0.037(4) 0.041(3) 0.015(3) -0.008(2) 0.009(3) -0.021(3)
C23 0.032(3) 0.038(3) 0.031(3) -0.009(3) 0.016(3) -0.009(3)
C24 0.030(3) 0.027(3) 0.026(3) -0.004(2) 0.011(3) -0.009(2)
C25 0.048(5) 0.049(4) 0.052(5) 0.015(4) 0.009(4) 0.000(4)
C26 0.074(6) 0.032(3) 0.036(4) 0.004(3) 0.038(4) 0.003(3)
C27 0.040(4) 0.042(3) 0.022(3) -0.011(2) 0.020(3) -0.018(3)
C28 0.035(4) 0.039(3) 0.030(3) 0.006(2) 0.019(3) 0.008(3)
C29 0.039(4) 0.031(3) 0.038(3) 0.008(2) 0.021(3) 0.006(3)
C30 0.043(4) 0.033(3) 0.036(3) 0.000(3) 0.018(3) 0.006(3)
C31 0.046(4) 0.040(3) 0.027(3) 0.013(3) 0.014(3) 0.010(3)
C32 0.033(4) 0.054(4) 0.032(3) 0.016(3) 0.020(3) 0.005(3)
C33 0.028(3) 0.057(4) 0.029(3) 0.014(3) 0.016(3) 0.006(3)
C34 0.028(3) 0.044(3) 0.029(3) 0.004(3) 0.008(3) -0.003(3)
C35 0.036(4) 0.064(4) 0.041(4) 0.024(3) 0.023(3) 0.015(3)
C36 0.032(4) 0.058(4) 0.035(4) 0.022(3) 0.016(3) 0.014(3)
C37 0.022(3) 0.034(3) 0.029(3) 0.008(2) 0.006(3) 0.003(2)
C38 0.028(3) 0.043(3) 0.031(3) 0.008(3) 0.015(3) 0.000(3)
C39 0.022(3) 0.039(3) 0.024(3) 0.009(2) 0.008(3) 0.002(2)
C40 0.027(3) 0.044(4) 0.036(3) 0.002(3) 0.011(3) 0.005(3)
C41 0.029(3) 0.057(4) 0.027(3) -0.007(3) 0.009(3) -0.003(3)
C42 0.034(4) 0.056(4) 0.043(4) -0.006(3) 0.012(3) -0.002(3)
C43 0.029(4) 0.041(4) 0.050(4) 0.004(3) 0.005(3) -0.015(3)
C44 0.029(4) 0.058(4) 0.039(4) 0.005(3) 0.005(3) -0.006(3)
C45 0.051(5) 0.043(4) 0.038(4) -0.002(3) 0.011(4) 0.006(3)
C46 0.044(4) 0.067(5) 0.039(4) 0.030(3) 0.022(4) 0.010(4)
C47 0.048(5) 0.079(5) 0.044(4) 0.030(4) 0.030(4) 0.019(4)
C48 0.026(4) 0.098(6) 0.038(4) 0.032(4) 0.016(3) 0.017(4)
C49 0.042(4) 0.066(4) 0.034(4) 0.021(3) 0.025(3) 0.016(4)
C50 0.052(5) 0.060(4) 0.034(4) 0.018(3) 0.028(4) 0.024(4)
C51 0.050(4) 0.049(4) 0.040(4) 0.007(3) 0.028(4) 0.006(3)
C52 0.037(4) 0.035(3) 0.036(4) 0.019(3) 0.014(3) 0.002(3)
C53 0.020(4) 0.052(4) 0.063(5) 0.005(4) -0.001(4) -0.012(3)
C54 0.047(5) 0.063(5) 0.033(4) 0.018(3) 0.021(4) 0.021(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.15
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.123

#==========================================================================
data_2
#TrackingRef '- Combo.cif'

_database_code_depnum_ccdc_archive 'CCDC 858708'
#TrackingRef 'Linear-Cd-SBUs-based MOFs.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H58 Cd3 N4 O16'
_chemical_formula_sum            'C66 H58 Cd3 N4 O16'
_chemical_formula_weight         1496.36

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0514(6)
_cell_length_b                   14.6745(8)
_cell_length_c                   14.8435(8)
_cell_angle_alpha                69.202(3)
_cell_angle_beta                 83.200(4)
_cell_angle_gamma                88.432(4)
_cell_volume                     2032.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2510
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.65

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      1.223
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750.0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13183
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         30.32
_reflns_number_total             12201
_reflns_number_gt                4864
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9168
_refine_ls_number_parameters     403
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 -0.5000 0.5000 0.03712(17) Uani 1 2 d S . .
Cd2 Cd 0.39858(5) -0.61563(3) 0.31979(3) 0.04953(17) Uani 1 1 d . . .
O1 O 0.3630(5) -0.4590(3) 0.2588(3) 0.0671(14) Uani 1 1 d . . .
O2 O 0.3710(5) -0.4136(3) 0.3863(3) 0.0640(13) Uani 1 1 d . . .
O3 O -0.4067(5) 0.3914(4) 0.2135(4) 0.0858(17) Uani 1 1 d . . .
O4 O -0.4700(5) 0.2492(4) 0.3201(3) 0.0777(15) Uani 1 1 d . . .
O5 O 0.4339(4) 0.3566(3) -0.5153(2) 0.0404(9) Uani 1 1 d . . .
O6 O 0.2417(4) 0.3142(3) -0.5448(3) 0.0593(12) Uani 1 1 d . . .
C1 C 0.1783(5) -0.0124(4) 0.0774(4) 0.0355(13) Uani 1 1 d . . .
C2 C 0.0819(6) 0.0314(4) 0.1213(4) 0.0399(14) Uani 1 1 d . . .
H2A H 0.0542 0.0012 0.1872 0.048 Uiso 1 1 calc R . .
C3 C 0.0242(6) 0.1195(4) 0.0704(4) 0.0389(14) Uani 1 1 d . . .
C4 C 0.0686(5) 0.1637(4) -0.0286(4) 0.0382(13) Uani 1 1 d . . .
H4A H 0.0314 0.2225 -0.0637 0.046 Uiso 1 1 calc R . .
C5 C 0.1653(5) 0.1229(4) -0.0754(3) 0.0349(13) Uani 1 1 d . . .
C6 C 0.2196(6) 0.0350(4) -0.0223(4) 0.0402(14) Uani 1 1 d . . .
H6A H 0.2849 0.0066 -0.0533 0.048 Uiso 1 1 calc R . .
C7 C 0.2279(5) -0.1102(4) 0.1327(4) 0.0351(13) Uani 1 1 d . . .
C8 C 0.2561(6) -0.1803(4) 0.0928(4) 0.0441(15) Uani 1 1 d . . .
H8A H 0.2504 -0.1645 0.0269 0.053 Uiso 1 1 calc R . .
C9 C 0.2927(6) -0.2735(4) 0.1458(4) 0.0469(15) Uani 1 1 d . . .
H9A H 0.3081 -0.3194 0.1160 0.056 Uiso 1 1 calc R . .
C10 C 0.3066(6) -0.2986(4) 0.2427(4) 0.0388(13) Uani 1 1 d . . .
C11 C 0.2810(6) -0.2282(4) 0.2839(4) 0.0441(15) Uani 1 1 d . . .
H11A H 0.2898 -0.2437 0.3494 0.053 Uiso 1 1 calc R . .
C12 C 0.2430(6) -0.1359(4) 0.2308(4) 0.0411(14) Uani 1 1 d . . .
H12A H 0.2272 -0.0900 0.2606 0.049 Uiso 1 1 calc R . .
C13 C -0.0824(6) 0.1665(4) 0.1203(4) 0.0414(14) Uani 1 1 d . . .
C14 C -0.0836(7) 0.2666(5) 0.0980(5) 0.0614(19) Uani 1 1 d . . .
H14A H -0.0163 0.3052 0.0534 0.074 Uiso 1 1 calc R . .
C15 C -0.1806(8) 0.3089(5) 0.1396(5) 0.070(2) Uani 1 1 d . . .
H15A H -0.1788 0.3761 0.1240 0.084 Uiso 1 1 calc R . .
C16 C -0.2821(7) 0.2542(5) 0.2048(4) 0.0556(17) Uani 1 1 d . . .
C17 C -0.2769(7) 0.1533(5) 0.2318(4) 0.0544(17) Uani 1 1 d . . .
H17A H -0.3415 0.1142 0.2787 0.065 Uiso 1 1 calc R . .
C18 C -0.1773(6) 0.1113(4) 0.1897(4) 0.0507(16) Uani 1 1 d . . .
H18A H -0.1744 0.0437 0.2088 0.061 Uiso 1 1 calc R . .
C19 C 0.2073(6) 0.1711(4) -0.1800(4) 0.0376(13) Uani 1 1 d . . .
C20 C 0.1115(6) 0.2092(5) -0.2432(4) 0.0479(15) Uani 1 1 d . . .
H20A H 0.0216 0.2047 -0.2182 0.057 Uiso 1 1 calc R . .
C21 C 0.1456(6) 0.2534(4) -0.3422(4) 0.0469(15) Uani 1 1 d . . .
H21A H 0.0787 0.2750 -0.3829 0.056 Uiso 1 1 calc R . .
C22 C 0.2805(6) 0.2658(4) -0.3814(4) 0.0393(13) Uani 1 1 d . . .
C23 C 0.3765(6) 0.2315(5) -0.3185(4) 0.0500(16) Uani 1 1 d . . .
H23A H 0.4668 0.2397 -0.3428 0.060 Uiso 1 1 calc R . .
C24 C 0.3404(6) 0.1846(5) -0.2189(4) 0.0518(17) Uani 1 1 d . . .
H24A H 0.4070 0.1621 -0.1781 0.062 Uiso 1 1 calc R . .
C25 C 0.3512(6) -0.3996(4) 0.2999(4) 0.0459(15) Uani 1 1 d . . .
C26 C -0.3912(7) 0.3034(6) 0.2485(5) 0.0585(18) Uani 1 1 d . . .
C27 C 0.3205(6) 0.3165(4) -0.4870(4) 0.0393(14) Uani 1 1 d . . .
O7 O 0.6833(6) -0.5025(4) 0.3908(4) 0.0995(19) Uani 1 1 d U . .
O8 O 0.2553(6) -0.6503(5) 0.2273(4) 0.0969(16) Uani 1 1 d U . .
C28 C 0.2967(11) -0.6815(8) 0.1635(7) 0.1129(18) Uani 1 1 d DU . .
N1 N 0.3142(9) -0.7709(7) 0.1720(6) 0.1255(19) Uani 1 1 d DU . .
N2 N 0.3214(10) -0.6187(7) 0.0758(6) 0.141(2) Uani 1 1 d DU . .
C29 C 0.3781(12) -0.8086(8) 0.1022(8) 0.143(2) Uani 1 1 d DU . .
H29A H 0.4601 -0.8406 0.1244 0.171 Uiso 1 1 calc R . .
H29B H 0.3197 -0.8570 0.0957 0.171 Uiso 1 1 calc R . .
C32 C 0.2658(14) -0.8419(9) 0.2639(8) 0.165(4) Uani 1 1 d DU . .
H32A H 0.2258 -0.8095 0.3061 0.248 Uiso 1 1 calc R . .
H32B H 0.3391 -0.8806 0.2922 0.248 Uiso 1 1 calc R . .
H32C H 0.2001 -0.8833 0.2550 0.248 Uiso 1 1 calc R . .
C30 C 0.4078(13) -0.7358(9) 0.0129(8) 0.156(2) Uani 1 1 d DU . .
H30A H 0.3705 -0.7573 -0.0336 0.187 Uiso 1 1 calc R . .
H30B H 0.5044 -0.7355 -0.0022 0.187 Uiso 1 1 calc R . .
C31 C 0.3702(14) -0.6341(8) -0.0096(7) 0.164(2) Uani 1 1 d DU . .
H31A H 0.4476 -0.5921 -0.0413 0.196 Uiso 1 1 calc R . .
H31B H 0.3019 -0.6183 -0.0535 0.196 Uiso 1 1 calc R . .
C33 C 0.3172(16) -0.5171(9) 0.0519(9) 0.195(4) Uani 1 1 d DU . .
H33A H 0.2846 -0.5025 0.1087 0.292 Uiso 1 1 calc R . .
H33B H 0.2584 -0.4897 0.0028 0.292 Uiso 1 1 calc R . .
H33C H 0.4056 -0.4897 0.0279 0.292 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0462(4) 0.0335(3) 0.0258(3) -0.0028(2) -0.0084(3) 0.0117(3)
Cd2 0.0720(4) 0.0410(3) 0.0258(2) -0.00488(19) 0.0048(2) 0.0234(2)
O1 0.109(4) 0.044(3) 0.043(3) -0.010(2) -0.014(3) 0.041(3)
O2 0.086(3) 0.046(3) 0.052(3) -0.002(2) -0.033(3) 0.026(2)
O3 0.102(4) 0.048(3) 0.082(4) -0.009(3) 0.032(3) 0.033(3)
O4 0.094(4) 0.065(3) 0.062(3) -0.020(3) 0.024(3) 0.028(3)
O5 0.050(3) 0.037(2) 0.028(2) -0.0050(17) 0.0027(18) -0.0013(19)
O6 0.061(3) 0.076(3) 0.030(2) -0.004(2) -0.007(2) -0.009(2)
C1 0.039(3) 0.034(3) 0.029(3) -0.008(2) 0.001(2) 0.009(2)
C2 0.056(4) 0.028(3) 0.028(3) -0.002(2) -0.001(3) 0.008(3)
C3 0.051(4) 0.032(3) 0.033(3) -0.010(3) -0.010(3) 0.015(3)
C4 0.046(4) 0.031(3) 0.029(3) 0.000(2) -0.008(3) 0.009(3)
C5 0.043(3) 0.035(3) 0.022(3) -0.007(2) -0.001(2) 0.006(3)
C6 0.054(4) 0.034(3) 0.030(3) -0.008(3) -0.005(3) 0.016(3)
C7 0.040(3) 0.036(3) 0.026(3) -0.006(2) -0.004(2) 0.009(3)
C8 0.061(4) 0.042(4) 0.024(3) -0.006(3) -0.008(3) 0.018(3)
C9 0.069(4) 0.037(3) 0.030(3) -0.006(3) -0.007(3) 0.025(3)
C10 0.045(4) 0.040(3) 0.026(3) -0.006(3) -0.008(3) 0.015(3)
C11 0.048(4) 0.049(4) 0.031(3) -0.008(3) -0.011(3) 0.010(3)
C12 0.049(4) 0.034(3) 0.038(3) -0.012(3) -0.002(3) 0.010(3)
C13 0.049(4) 0.036(3) 0.033(3) -0.006(3) -0.002(3) 0.011(3)
C14 0.069(5) 0.037(4) 0.060(4) -0.005(3) 0.022(4) 0.013(3)
C15 0.092(6) 0.033(4) 0.069(5) -0.010(3) 0.021(4) 0.014(4)
C16 0.072(5) 0.054(4) 0.035(3) -0.012(3) -0.003(3) 0.026(4)
C17 0.066(5) 0.043(4) 0.040(4) -0.006(3) 0.016(3) 0.012(3)
C18 0.068(4) 0.037(4) 0.035(3) -0.006(3) 0.014(3) 0.016(3)
C19 0.043(4) 0.037(3) 0.025(3) -0.003(2) -0.004(3) 0.012(3)
C20 0.038(3) 0.064(4) 0.031(3) -0.005(3) 0.002(3) 0.006(3)
C21 0.039(4) 0.055(4) 0.037(3) -0.002(3) -0.008(3) 0.003(3)
C22 0.045(4) 0.034(3) 0.035(3) -0.008(3) -0.002(3) -0.002(3)
C23 0.038(4) 0.058(4) 0.044(4) -0.008(3) 0.000(3) 0.002(3)
C24 0.048(4) 0.071(5) 0.024(3) -0.001(3) -0.007(3) 0.010(3)
C25 0.054(4) 0.037(4) 0.037(3) -0.001(3) -0.008(3) 0.014(3)
C26 0.066(5) 0.063(5) 0.041(4) -0.016(4) 0.002(3) 0.027(4)
C27 0.051(4) 0.039(3) 0.024(3) -0.008(3) -0.005(3) 0.010(3)
O7 0.130(5) 0.088(4) 0.061(3) -0.014(3) 0.024(3) -0.005(4)
O8 0.116(4) 0.121(4) 0.073(3) -0.057(3) -0.015(3) 0.001(3)
C28 0.150(4) 0.132(4) 0.087(3) -0.074(3) -0.018(3) -0.010(4)
N1 0.159(4) 0.134(4) 0.115(4) -0.082(3) -0.015(4) -0.017(4)
N2 0.205(5) 0.150(4) 0.092(3) -0.074(4) -0.007(4) -0.006(4)
C29 0.176(5) 0.144(5) 0.140(4) -0.091(4) -0.013(4) -0.011(5)
C32 0.201(9) 0.154(6) 0.137(6) -0.047(5) -0.021(6) -0.013(7)
C30 0.199(5) 0.166(5) 0.128(4) -0.090(4) 0.004(5) -0.004(5)
C31 0.217(5) 0.175(5) 0.108(4) -0.068(4) 0.004(4) 0.000(5)
C33 0.291(10) 0.149(5) 0.136(7) -0.047(5) -0.002(8) 0.011(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.246(4) 2_646 ?
Cd1 O2 2.246(4) . ?
Cd1 O7 2.314(5) . ?
Cd1 O7 2.314(5) 2_646 ?
Cd1 O5 2.318(4) 1_546 ?
Cd1 O5 2.318(4) 2_655 ?
Cd1 Cd2 3.8778(5) . ?
Cd1 Cd2 3.8778(5) 2_646 ?
Cd2 O1 2.188(4) . ?
Cd2 O8 2.286(5) . ?
Cd2 O6 2.336(4) 1_546 ?
Cd2 O3 2.344(5) 1_645 ?
Cd2 O4 2.352(4) 1_645 ?
Cd2 O5 2.402(3) 1_546 ?
Cd2 C26 2.687(6) 1_645 ?
Cd2 C27 2.705(5) 1_546 ?
O1 C25 1.226(7) . ?
O2 C25 1.263(6) . ?
O3 C26 1.221(8) . ?
O3 Cd2 2.344(5) 1_465 ?
O4 C26 1.274(8) . ?
O4 Cd2 2.352(4) 1_465 ?
O5 C27 1.253(6) . ?
O5 Cd1 2.318(4) 1_564 ?
O5 Cd2 2.402(3) 1_564 ?
O6 C27 1.243(6) . ?
O6 Cd2 2.336(4) 1_564 ?
C1 C2 1.375(7) . ?
C1 C6 1.409(7) . ?
C1 C7 1.484(7) . ?
C2 C3 1.396(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(7) . ?
C3 C13 1.519(7) . ?
C4 C5 1.375(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(7) . ?
C5 C19 1.473(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.367(7) . ?
C7 C12 1.395(7) . ?
C8 C9 1.379(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.375(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(7) . ?
C10 C25 1.509(8) . ?
C11 C12 1.373(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.359(7) . ?
C13 C14 1.385(8) . ?
C14 C15 1.348(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(8) . ?
C16 C26 1.506(8) . ?
C17 C18 1.365(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.383(7) . ?
C19 C20 1.390(7) . ?
C20 C21 1.384(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.401(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.382(8) . ?
C22 C27 1.486(7) . ?
C23 C24 1.398(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C26 Cd2 2.687(6) 1_465 ?
C27 Cd2 2.705(5) 1_564 ?
O8 C28 1.218(9) . ?
C28 N1 1.282(11) . ?
C28 N2 1.300(11) . ?
N1 C29 1.423(10) . ?
N1 C32 1.430(11) . ?
N2 C31 1.396(10) . ?
N2 C33 1.405(12) . ?
C29 C30 1.380(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 C31 1.458(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
_geom_angle_publ_flag
O2 Cd1 O2 180.00(18) 2_646 . ?
O2 Cd1 O7 84.90(19) 2_646 . ?
O2 Cd1 O7 95.10(19) . . ?
O2 Cd1 O7 95.10(19) 2_646 2_646 ?
O2 Cd1 O7 84.90(19) . 2_646 ?
O7 Cd1 O7 180.0(2) . 2_646 ?
O2 Cd1 O5 89.52(15) 2_646 1_546 ?
O2 Cd1 O5 90.48(15) . 1_546 ?
O7 Cd1 O5 85.61(16) . 1_546 ?
O7 Cd1 O5 94.39(16) 2_646 1_546 ?
O2 Cd1 O5 90.48(15) 2_646 2_655 ?
O2 Cd1 O5 89.52(15) . 2_655 ?
O7 Cd1 O5 94.39(16) . 2_655 ?
O7 Cd1 O5 85.61(16) 2_646 2_655 ?
O5 Cd1 O5 180.00(16) 1_546 2_655 ?
O2 Cd1 Cd2 118.37(11) 2_646 . ?
O2 Cd1 Cd2 61.63(11) . . ?
O7 Cd1 Cd2 70.05(14) . . ?
O7 Cd1 Cd2 109.95(14) 2_646 . ?
O5 Cd1 Cd2 35.48(8) 1_546 . ?
O5 Cd1 Cd2 144.52(8) 2_655 . ?
O2 Cd1 Cd2 61.63(11) 2_646 2_646 ?
O2 Cd1 Cd2 118.37(11) . 2_646 ?
O7 Cd1 Cd2 109.95(14) . 2_646 ?
O7 Cd1 Cd2 70.05(14) 2_646 2_646 ?
O5 Cd1 Cd2 144.52(8) 1_546 2_646 ?
O5 Cd1 Cd2 35.48(8) 2_655 2_646 ?
Cd2 Cd1 Cd2 180.000(6) . 2_646 ?
O1 Cd2 O8 92.8(2) . . ?
O1 Cd2 O6 108.91(17) . 1_546 ?
O8 Cd2 O6 88.41(17) . 1_546 ?
O1 Cd2 O3 94.22(17) . 1_645 ?
O8 Cd2 O3 95.9(2) . 1_645 ?
O6 Cd2 O3 156.27(18) 1_546 1_645 ?
O1 Cd2 O4 149.52(17) . 1_645 ?
O8 Cd2 O4 91.0(2) . 1_645 ?
O6 Cd2 O4 101.42(17) 1_546 1_645 ?
O3 Cd2 O4 55.30(16) 1_645 1_645 ?
O1 Cd2 O5 103.94(14) . 1_546 ?
O8 Cd2 O5 142.78(17) . 1_546 ?
O6 Cd2 O5 54.86(13) 1_546 1_546 ?
O3 Cd2 O5 115.36(17) 1_645 1_546 ?
O4 Cd2 O5 90.88(15) 1_645 1_546 ?
O1 Cd2 C26 121.2(2) . 1_645 ?
O8 Cd2 C26 93.4(2) . 1_645 ?
O6 Cd2 C26 129.6(2) 1_546 1_645 ?
O3 Cd2 C26 27.01(18) 1_645 1_645 ?
O4 Cd2 C26 28.30(18) 1_645 1_645 ?
O5 Cd2 C26 105.28(17) 1_546 1_645 ?
O1 Cd2 C27 109.97(16) . 1_546 ?
O8 Cd2 C27 115.33(19) . 1_546 ?
O6 Cd2 C27 27.32(15) 1_546 1_546 ?
O3 Cd2 C27 138.5(2) 1_645 1_546 ?
O4 Cd2 C27 95.57(17) 1_645 1_546 ?
O5 Cd2 C27 27.61(14) 1_546 1_546 ?
C26 Cd2 C27 119.35(19) 1_645 1_546 ?
O1 Cd2 Cd1 72.32(11) . . ?
O8 Cd2 Cd1 154.79(14) . . ?
O6 Cd2 Cd1 77.90(10) 1_546 . ?
O3 Cd2 Cd1 105.20(15) 1_645 . ?
O4 Cd2 Cd1 112.31(13) 1_645 . ?
O5 Cd2 Cd1 34.06(9) 1_546 . ?
C26 Cd2 Cd1 111.69(15) 1_645 . ?
C27 Cd2 Cd1 55.12(13) 1_546 . ?
C25 O1 Cd2 128.9(4) . . ?
C25 O2 Cd1 141.0(4) . . ?
C26 O3 Cd2 92.3(4) . 1_465 ?
C26 O4 Cd2 90.6(4) . 1_465 ?
C27 O5 Cd1 126.0(4) . 1_564 ?
C27 O5 Cd2 89.8(3) . 1_564 ?
Cd1 O5 Cd2 110.45(14) 1_564 1_564 ?
C27 O6 Cd2 93.1(3) . 1_564 ?
C2 C1 C6 117.9(5) . . ?
C2 C1 C7 120.1(5) . . ?
C6 C1 C7 121.8(5) . . ?
C1 C2 C3 122.3(5) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C4 117.7(5) . . ?
C2 C3 C13 121.4(5) . . ?
C4 C3 C13 120.9(5) . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C19 120.2(5) . . ?
C6 C5 C19 121.3(5) . . ?
C5 C6 C1 121.6(5) . . ?
C5 C6 H6A 119.2 . . ?
C1 C6 H6A 119.2 . . ?
C8 C7 C12 116.6(5) . . ?
C8 C7 C1 122.9(5) . . ?
C12 C7 C1 120.5(5) . . ?
C7 C8 C9 122.9(5) . . ?
C7 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 117.7(5) . . ?
C9 C10 C25 120.2(5) . . ?
C11 C10 C25 122.0(5) . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C7 120.9(5) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
C18 C13 C14 118.2(5) . . ?
C18 C13 C3 120.8(5) . . ?
C14 C13 C3 121.0(5) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 120.9(6) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C26 119.9(6) . . ?
C17 C16 C26 122.0(6) . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C13 C18 C17 121.1(6) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C24 C19 C20 117.4(5) . . ?
C24 C19 C5 122.7(5) . . ?
C20 C19 C5 119.9(5) . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 117.9(5) . . ?
C23 C22 C27 120.6(5) . . ?
C21 C22 C27 121.5(5) . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C19 C24 C23 121.1(5) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
O1 C25 O2 127.1(6) . . ?
O1 C25 C10 117.2(5) . . ?
O2 C25 C10 115.7(5) . . ?
O3 C26 O4 121.7(6) . . ?
O3 C26 C16 120.9(6) . . ?
O4 C26 C16 117.3(6) . . ?
O3 C26 Cd2 60.7(3) . 1_465 ?
O4 C26 Cd2 61.1(3) . 1_465 ?
C16 C26 Cd2 174.9(5) . 1_465 ?
O6 C27 O5 122.0(5) . . ?
O6 C27 C22 118.5(5) . . ?
O5 C27 C22 119.4(5) . . ?
O6 C27 Cd2 59.6(3) . 1_564 ?
O5 C27 Cd2 62.6(3) . 1_564 ?
C22 C27 Cd2 172.2(4) . 1_564 ?
C28 O8 Cd2 121.0(6) . . ?
O8 C28 N1 127.2(10) . . ?
O8 C28 N2 117.5(10) . . ?
N1 C28 N2 115.2(9) . . ?
C28 N1 C29 128.2(10) . . ?
C28 N1 C32 116.1(9) . . ?
C29 N1 C32 115.7(10) . . ?
C28 N2 C31 129.3(10) . . ?
C28 N2 C33 124.1(9) . . ?
C31 N2 C33 106.2(10) . . ?
C30 C29 N1 111.4(9) . . ?
C30 C29 H29A 109.3 . . ?
N1 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
N1 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 C31 124.7(9) . . ?
C29 C30 H30A 106.2 . . ?
C31 C30 H30A 106.2 . . ?
C29 C30 H30B 106.2 . . ?
C31 C30 H30B 106.2 . . ?
H30A C30 H30B 106.4 . . ?
N2 C31 C30 109.7(9) . . ?
N2 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
N2 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.32
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.113