# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_CdAlaNDI

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Cd N4 O10'
_chemical_formula_sum            'C26 H26 Cd N4 O10'
_chemical_formula_weight         666.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.724(2)
_cell_length_b                   23.732(3)
_cell_length_c                   14.189(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5631.5(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    97142
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      28.71

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97142
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.71
_reflns_number_total             13503
_reflns_number_gt                13406
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.487 299 37 ' '
2 0.500 0.500 0.512 299 36 ' '
_platon_squeeze_details          
;
Each pore corresponds to approximately two water molecules (from e- count).
TGA and microanalysis supports the presence of some solvent.
;

_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^)+(0.0418P)^2^+7.1000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(15)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         13503
_refine_ls_number_parameters     799
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.012
_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 0.588024(14) 0.274219(9) 0.243268(16) 0.02957(6) Uani 1 1 d . . .
Cd2 Cd 0.655164(13) 0.357504(9) 0.007998(19) 0.03211(6) Uani 1 1 d . . .
O1 O 0.57810(17) 0.28349(10) 0.41627(18) 0.0389(6) Uani 1 1 d . . .
O2 O 0.55268(15) 0.20229(10) 0.34477(16) 0.0308(5) Uani 1 1 d . . .
O3 O 0.64584(13) 0.14322(10) 0.5047(2) 0.0374(5) Uani 1 1 d . . .
O4 O 0.37634(14) 0.15315(9) 0.4790(2) 0.0366(5) Uani 1 1 d . . .
O5 O 0.58861(19) 0.20805(11) 0.13163(18) 0.0413(6) Uani 1 1 d . A .
O6 O 0.57795(14) 0.28237(9) 0.03851(19) 0.0362(6) Uani 1 1 d . A .
O7 O 0.46104(13) 0.17476(8) -0.01623(19) 0.0305(5) Uani 1 1 d . . .
O8 O 0.70897(14) 0.09769(10) -0.0321(3) 0.0464(7) Uani 1 1 d . . .
O9 O 0.63166(17) 0.36030(12) 0.2082(2) 0.0472(7) Uani 1 1 d . A .
O10 O 0.72884(16) 0.39792(13) 0.12607(19) 0.0402(6) Uani 1 1 d . A .
O11 O 0.90496(14) 0.33667(8) 0.26614(18) 0.0330(5) Uani 1 1 d . . .
O12 O 0.74898(14) 0.49380(10) 0.2711(2) 0.0369(6) Uani 1 1 d . . .
O13 O 0.6449(2) 0.36254(14) -0.1656(2) 0.0572(8) Uani 1 1 d . A .
O14 O 0.72173(16) 0.42021(10) -0.08360(18) 0.0358(5) Uani 1 1 d . A .
O15 O 0.83837(18) 0.36496(12) -0.2307(2) 0.0475(6) Uani 1 1 d . A .
O16 O 0.7589(2) 0.54703(15) -0.2332(3) 0.0706(12) Uani 1 1 d . A .
O17 O 0.72042(17) 0.24991(12) 0.2667(3) 0.0656(11) Uani 1 1 d . . .
O18 O 0.45817(16) 0.30394(10) 0.2485(2) 0.0422(6) Uani 1 1 d . . .
O19 O 0.75462(13) 0.29105(10) -0.0025(2) 0.0386(5) Uani 1 1 d . A .
O20A O 0.5371(7) 0.4142(3) 0.0440(8) 0.026(2) Uani 0.310(11) 1 d P A 2
O20B O 0.5406(2) 0.40493(16) -0.0045(4) 0.0303(11) Uani 0.690(11) 1 d P A 1
N1 N 0.51076(15) 0.14824(10) 0.50327(19) 0.0263(5) Uani 1 1 d . . .
N2 N 0.58488(14) 0.13630(9) -0.02266(17) 0.0216(4) Uani 1 1 d . . .
N3 N 0.82691(15) 0.41499(10) 0.27722(19) 0.0267(5) Uani 1 1 d . . .
N4 N 0.7987(2) 0.45627(14) -0.2424(3) 0.0424(7) Uani 1 1 d . A .
N5 N 0.7900(3) 0.19173(19) 0.3566(4) 0.0655(12) Uani 1 1 d . . .
N6 N 0.3310(2) 0.28794(16) 0.2986(3) 0.0552(10) Uani 1 1 d . . .
N7 N 0.84838(17) 0.22924(11) 0.0475(2) 0.0319(5) Uani 1 1 d . A .
N8A N 0.4203(6) 0.4464(4) -0.0090(13) 0.029(2) Uani 0.310(11) 1 d P A 2
N8B N 0.4250(3) 0.44454(18) 0.0454(6) 0.0319(12) Uani 0.690(11) 1 d P A 1
C1 C 0.55405(19) 0.23328(14) 0.4175(2) 0.0280(6) Uani 1 1 d . . .
C2 C 0.5149(2) 0.21000(12) 0.5068(2) 0.0297(6) Uani 1 1 d . . .
H2 H 0.4582 0.2232 0.5046 0.036 Uiso 1 1 calc R . .
C3 C 0.5490(3) 0.23337(16) 0.5995(3) 0.0419(9) Uani 1 1 d . . .
H3A H 0.5130 0.2238 0.6516 0.063 Uiso 1 1 calc R . .
H3B H 0.5541 0.2744 0.5949 0.063 Uiso 1 1 calc R . .
H3C H 0.6018 0.2168 0.6112 0.063 Uiso 1 1 calc R . .
C4 C 0.58289(19) 0.11859(12) 0.4998(2) 0.0287(5) Uani 1 1 d . . .
C5 C 0.57792(18) 0.05583(12) 0.4913(2) 0.0274(5) Uani 1 1 d . . .
C6 C 0.50277(17) 0.02975(11) 0.4889(2) 0.0230(5) Uani 1 1 d . . .
C7 C 0.43139(17) 0.06152(11) 0.4878(2) 0.0245(5) Uani 1 1 d . . .
C8 C 0.43612(19) 0.12410(12) 0.4886(2) 0.0281(6) Uani 1 1 d . . .
C9 C 0.64642(19) 0.02427(13) 0.4894(2) 0.0301(6) Uani 1 1 d . . .
H9 H 0.6971 0.0423 0.4907 0.036 Uiso 1 1 calc R . .
C10 C 0.35818(18) 0.03464(13) 0.4856(2) 0.0293(6) Uani 1 1 d . . .
H10 H 0.3105 0.0563 0.4814 0.035 Uiso 1 1 calc R . .
C11 C 0.59107(17) 0.23079(12) 0.0526(2) 0.0264(6) Uani 1 1 d . . .
C12 C 0.61947(18) 0.19373(11) -0.0294(2) 0.0250(6) Uani 1 1 d . A .
H12 H 0.6784 0.1891 -0.0206 0.030 Uiso 1 1 calc R . .
C13 C 0.6086(3) 0.21841(15) -0.1272(3) 0.0391(8) Uani 1 1 d . . .
H13A H 0.6345 0.1939 -0.1737 0.059 Uiso 1 1 calc R A .
H13B H 0.6329 0.2560 -0.1297 0.059 Uiso 1 1 calc R . .
H13C H 0.5514 0.2213 -0.1415 0.059 Uiso 1 1 calc R . .
C14 C 0.50094(16) 0.13234(11) -0.0176(2) 0.0201(5) Uani 1 1 d . . .
C15 C 0.46576(15) 0.07478(10) -0.01730(19) 0.0186(5) Uani 1 1 d . . .
C16 C 0.51726(14) 0.02710(10) -0.01804(19) 0.0169(5) Uani 1 1 d . . .
C17 C 0.60099(15) 0.03339(11) -0.0197(2) 0.0199(5) Uani 1 1 d . . .
C18 C 0.63692(16) 0.09044(12) -0.0251(2) 0.0232(5) Uani 1 1 d . . .
C19 C 0.38423(16) 0.06791(11) -0.0164(2) 0.0223(5) Uani 1 1 d . . .
H19 H 0.3503 0.1000 -0.0144 0.027 Uiso 1 1 calc R . .
C20 C 0.64912(17) -0.01357(11) -0.0185(2) 0.0255(6) Uani 1 1 d . . .
H20 H 0.7056 -0.0092 -0.0190 0.031 Uiso 1 1 calc R . .
C21 C 0.7011(2) 0.38043(12) 0.2023(2) 0.0291(6) Uani 1 1 d . . .
C22 C 0.75480(18) 0.37883(13) 0.2880(2) 0.0269(6) Uani 1 1 d . A .
H22 H 0.7758 0.3394 0.2904 0.032 Uiso 1 1 calc R . .
C23 C 0.7132(2) 0.38768(16) 0.3826(3) 0.0357(7) Uani 1 1 d . . .
H23A H 0.7494 0.3768 0.4337 0.054 Uiso 1 1 calc R A .
H23B H 0.6648 0.3645 0.3853 0.054 Uiso 1 1 calc R . .
H23C H 0.6987 0.4275 0.3895 0.054 Uiso 1 1 calc R . .
C24 C 0.90039(18) 0.38809(12) 0.2690(2) 0.0244(5) Uani 1 1 d . . .
C25 C 0.97297(16) 0.42394(10) 0.26583(19) 0.0191(5) Uani 1 1 d . . .
C26 C 0.96490(16) 0.48322(11) 0.26560(19) 0.0198(5) Uani 1 1 d . . .
C27 C 0.88829(17) 0.50830(12) 0.2667(2) 0.0251(6) Uani 1 1 d . . .
C29 C 1.04730(17) 0.39986(11) 0.2648(2) 0.0237(5) Uani 1 1 d . . .
H29 H 1.0522 0.3600 0.2634 0.028 Uiso 1 1 calc R . .
C30 C 0.88327(18) 0.56633(12) 0.2659(2) 0.0262(6) Uani 1 1 d . . .
H30 H 0.8322 0.5838 0.2660 0.031 Uiso 1 1 calc R . .
C31 C 0.6923(2) 0.40240(17) -0.1599(3) 0.0408(8) Uani 1 1 d . A .
C32 C 0.7138(2) 0.43672(19) -0.2489(3) 0.0482(9) Uani 1 1 d . . .
H32 H 0.6797 0.4713 -0.2475 0.058 Uiso 1 1 calc R A .
C33 C 0.6958(3) 0.4071(3) -0.3418(4) 0.0716(17) Uani 1 1 d . A .
H33A H 0.6967 0.4347 -0.3932 0.107 Uiso 1 1 calc R . .
H33B H 0.6428 0.3896 -0.3385 0.107 Uiso 1 1 calc R . .
H33C H 0.7363 0.3781 -0.3534 0.107 Uiso 1 1 calc R . .
C34 C 0.8574(2) 0.41458(15) -0.2342(2) 0.0377(7) Uani 1 1 d . . .
C35 C 0.9419(2) 0.43327(15) -0.2312(2) 0.0369(7) Uani 1 1 d . A .
C36 C 0.9601(2) 0.49122(15) -0.2331(2) 0.0348(7) Uani 1 1 d . . .
C37 C 0.8974(2) 0.53163(17) -0.2311(3) 0.0403(8) Uani 1 1 d . A .
C38 C 0.8133(3) 0.51336(18) -0.2346(3) 0.0488(10) Uani 1 1 d . . .
C39 C 1.0030(3) 0.39496(17) -0.2277(3) 0.0458(9) Uani 1 1 d . . .
H39 H 0.9907 0.3559 -0.2253 0.055 Uiso 1 1 calc R A .
C40 C 0.9175(3) 0.58820(17) -0.2278(4) 0.0536(11) Uani 1 1 d . . .
H40 H 0.8765 0.6158 -0.2255 0.064 Uiso 1 1 calc R A .
C41 C 0.7423(3) 0.2035(2) 0.2832(6) 0.091(3) Uani 1 1 d . . .
H41 H 0.7255 0.1736 0.2432 0.109 Uiso 1 1 calc R . .
C42 C 0.8195(4) 0.1371(3) 0.3707(7) 0.113(3) Uani 1 1 d . . .
H42A H 0.8231 0.1294 0.4384 0.170 Uiso 1 1 calc R . .
H42B H 0.8728 0.1338 0.3423 0.170 Uiso 1 1 calc R . .
H42C H 0.7834 0.1098 0.3412 0.170 Uiso 1 1 calc R . .
C43 C 0.8072(9) 0.2372(4) 0.4155(6) 0.158(6) Uani 1 1 d . . .
H43A H 0.8556 0.2563 0.3932 0.237 Uiso 1 1 calc R . .
H43B H 0.8158 0.2235 0.4799 0.237 Uiso 1 1 calc R . .
H43C H 0.7623 0.2637 0.4149 0.237 Uiso 1 1 calc R . .
C44 C 0.4050(2) 0.27213(16) 0.2768(3) 0.0417(8) Uani 1 1 d . . .
H44 H 0.4179 0.2334 0.2836 0.050 Uiso 1 1 calc R . .
C45 C 0.3084(4) 0.3479(3) 0.2874(7) 0.107(3) Uani 1 1 d . . .
H45A H 0.3566 0.3713 0.2875 0.161 Uiso 1 1 calc R . .
H45B H 0.2736 0.3592 0.3397 0.161 Uiso 1 1 calc R . .
H45C H 0.2799 0.3529 0.2276 0.161 Uiso 1 1 calc R . .
C46 C 0.2698(3) 0.2465(3) 0.3246(5) 0.0755(18) Uani 1 1 d . . .
H46A H 0.2310 0.2429 0.2733 0.113 Uiso 1 1 calc R . .
H46B H 0.2424 0.2589 0.3820 0.113 Uiso 1 1 calc R . .
H46C H 0.2953 0.2099 0.3361 0.113 Uiso 1 1 calc R . .
C47 C 0.80064(19) 0.27315(14) 0.0587(3) 0.0332(7) Uani 1 1 d . . .
H47 H 0.8018 0.2922 0.1176 0.040 Uiso 1 1 calc R A .
C48 C 0.9027(3) 0.21056(17) 0.1223(3) 0.0484(9) Uani 1 1 d . . .
H48A H 0.8968 0.2352 0.1773 0.073 Uiso 1 1 calc R A .
H48B H 0.9580 0.2122 0.0995 0.073 Uiso 1 1 calc R . .
H48C H 0.8897 0.1717 0.1401 0.073 Uiso 1 1 calc R . .
C49 C 0.8574(2) 0.2023(2) -0.0441(3) 0.0483(10) Uani 1 1 d . . .
H49A H 0.8246 0.2222 -0.0908 0.072 Uiso 1 1 calc R A .
H49B H 0.8399 0.1629 -0.0399 0.072 Uiso 1 1 calc R . .
H49C H 0.9136 0.2036 -0.0633 0.072 Uiso 1 1 calc R . .
C50A C 0.4918(6) 0.4229(4) -0.0202(8) 0.027(3) Uani 0.310(11) 1 d P A 2
H50A H 0.5079 0.4125 -0.0820 0.032 Uiso 0.310(11) 1 calc PR A 2
C50B C 0.4939(4) 0.4190(2) 0.0604(4) 0.0301(13) Uani 0.690(11) 1 d P A 1
H50B H 0.5088 0.4109 0.1236 0.036 Uiso 0.690(11) 1 calc PR A 1
C51A C 0.3695(10) 0.4555(6) -0.0909(12) 0.043(4) Uani 0.310(11) 1 d P A 2
H51A H 0.3980 0.4436 -0.1479 0.065 Uiso 0.310(11) 1 calc PR A 2
H51B H 0.3559 0.4955 -0.0958 0.065 Uiso 0.310(11) 1 calc PR A 2
H51C H 0.3203 0.4333 -0.0843 0.065 Uiso 0.310(11) 1 calc PR A 2
C51B C 0.3974(4) 0.4570(2) -0.0458(7) 0.0369(14) Uani 0.690(11) 1 d P A 1
H51D H 0.4409 0.4519 -0.0911 0.055 Uiso 0.690(11) 1 calc PR A 1
H51E H 0.3787 0.4962 -0.0479 0.055 Uiso 0.690(11) 1 calc PR A 1
H51F H 0.3531 0.4317 -0.0618 0.055 Uiso 0.690(11) 1 calc PR A 1
C52A C 0.3862(10) 0.4642(6) 0.0774(13) 0.040(3) Uani 0.310(11) 1 d PU A 2
H52A H 0.4052 0.4398 0.1284 0.061 Uiso 0.310(11) 1 calc PR A 2
H52B H 0.3278 0.4619 0.0733 0.061 Uiso 0.310(11) 1 calc PR A 2
H52C H 0.4021 0.5032 0.0902 0.061 Uiso 0.310(11) 1 calc PR A 2
C52B C 0.3745(3) 0.4623(3) 0.1222(6) 0.0452(16) Uani 0.690(11) 1 d P A 1
H52D H 0.3956 0.4473 0.1816 0.068 Uiso 0.690(11) 1 calc PR A 1
H52E H 0.3202 0.4480 0.1122 0.068 Uiso 0.690(11) 1 calc PR A 1
H52F H 0.3734 0.5035 0.1251 0.068 Uiso 0.690(11) 1 calc PR A 1
C28 C 0.81553(18) 0.47340(12) 0.2708(2) 0.0270(6) 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 0.03878(11) 0.02134(9) 0.02859(11) -0.00436(8) 0.01144(9) -0.01187(8)
Cd2 0.02542(10) 0.02130(10) 0.04962(15) 0.01223(9) -0.01089(9) -0.00703(7)
O1 0.0523(15) 0.0270(11) 0.0373(13) -0.0004(9) 0.0080(11) -0.0098(11)
O2 0.0387(12) 0.0276(11) 0.0260(12) 0.0006(8) 0.0034(9) -0.0039(9)
O3 0.0309(10) 0.0341(11) 0.0471(15) 0.0023(12) -0.0078(11) -0.0038(9)
O4 0.0349(11) 0.0243(10) 0.0505(16) -0.0028(10) -0.0019(10) 0.0059(9)
O5 0.0582(16) 0.0354(13) 0.0302(13) -0.0082(9) -0.0027(11) 0.0086(12)
O6 0.0307(11) 0.0171(9) 0.0608(16) -0.0075(9) 0.0159(10) -0.0057(9)
O7 0.0265(10) 0.0177(9) 0.0473(14) 0.0032(9) -0.0053(9) 0.0020(7)
O8 0.0198(10) 0.0253(11) 0.094(2) -0.0065(13) 0.0119(12) -0.0054(9)
O9 0.0515(15) 0.0438(14) 0.0461(16) 0.0171(12) -0.0197(12) -0.0319(13)
O10 0.0336(12) 0.0549(16) 0.0322(13) 0.0052(11) 0.0063(10) 0.0042(12)
O11 0.0355(11) 0.0178(9) 0.0456(14) -0.0038(9) 0.0007(10) -0.0050(8)
O12 0.0252(10) 0.0268(11) 0.0589(17) -0.0051(11) 0.0098(10) 0.0004(8)
O13 0.073(2) 0.0487(17) 0.0497(18) 0.0119(13) -0.0224(15) -0.0256(17)
O14 0.0429(13) 0.0286(11) 0.0358(14) 0.0045(9) -0.0046(10) -0.0030(10)
O15 0.0554(16) 0.0415(14) 0.0457(16) -0.0029(12) -0.0048(13) 0.0007(12)
O16 0.0488(17) 0.0551(19) 0.108(3) 0.035(2) -0.007(2) 0.0110(14)
O17 0.0341(14) 0.0369(14) 0.126(3) -0.0235(18) 0.0224(18) -0.0086(11)
O18 0.0463(14) 0.0351(12) 0.0453(15) 0.0080(12) 0.0062(12) 0.0032(10)
O19 0.0287(10) 0.0352(11) 0.0520(15) 0.0068(12) -0.0078(11) -0.0034(9)
O20A 0.031(5) 0.019(3) 0.029(5) -0.002(3) 0.008(4) 0.004(3)
O20B 0.026(2) 0.0287(17) 0.036(3) 0.0001(17) 0.0058(17) 0.0073(14)
N1 0.0361(12) 0.0172(10) 0.0257(13) -0.0015(9) 0.0026(10) -0.0034(9)
N2 0.0225(10) 0.0153(9) 0.0269(12) -0.0026(8) 0.0028(9) -0.0031(8)
N3 0.0241(12) 0.0209(11) 0.0350(15) -0.0011(9) 0.0040(9) -0.0064(9)
N4 0.0462(17) 0.0468(17) 0.0344(17) 0.0135(14) -0.0030(13) 0.0018(13)
N5 0.054(2) 0.057(2) 0.086(3) -0.014(2) 0.013(2) -0.026(2)
N6 0.0378(17) 0.052(2) 0.076(3) 0.0043(18) 0.0042(16) 0.0221(15)
N7 0.0304(12) 0.0204(11) 0.0448(16) -0.0012(10) 0.0075(11) 0.0017(11)
N8A 0.023(5) 0.026(4) 0.039(8) 0.005(5) -0.018(5) 0.003(3)
N8B 0.024(2) 0.026(2) 0.045(4) -0.003(2) -0.003(2) -0.0040(16)
C1 0.0316(15) 0.0263(15) 0.0262(15) 0.0016(11) 0.0018(11) -0.0010(12)
C2 0.0407(15) 0.0252(13) 0.0231(15) -0.0015(11) 0.0018(12) -0.0031(11)
C3 0.072(3) 0.0319(18) 0.0223(17) -0.0028(12) -0.0008(15) -0.0096(17)
C4 0.0347(14) 0.0282(13) 0.0232(14) -0.0009(11) -0.0023(12) -0.0040(11)
C5 0.0329(14) 0.0262(12) 0.0231(14) 0.0012(10) -0.0024(12) 0.0016(11)
C6 0.0294(13) 0.0215(13) 0.0182(14) 0.0005(10) -0.0018(10) 0.0017(10)
C7 0.0327(14) 0.0225(12) 0.0183(13) -0.0002(10) -0.0003(10) 0.0015(10)
C8 0.0377(15) 0.0224(12) 0.0241(15) 0.0005(10) 0.0015(12) 0.0014(10)
C9 0.0302(14) 0.0268(13) 0.0335(17) 0.0042(12) -0.0011(13) 0.0005(11)
C10 0.0302(14) 0.0281(14) 0.0296(16) -0.0027(12) 0.0011(12) 0.0038(11)
C11 0.0204(12) 0.0225(13) 0.0361(16) -0.0101(11) -0.0008(11) -0.0025(11)
C12 0.0308(13) 0.0168(12) 0.0274(15) -0.0034(10) 0.0051(11) -0.0065(10)
C13 0.057(2) 0.0245(15) 0.0358(18) -0.0023(12) 0.0069(15) -0.0139(14)
C14 0.0202(11) 0.0178(11) 0.0223(14) 0.0005(9) -0.0012(9) -0.0026(9)
C15 0.0206(11) 0.0154(11) 0.0200(13) 0.0007(9) -0.0030(9) -0.0023(9)
C16 0.0185(11) 0.0159(11) 0.0162(13) -0.0012(8) -0.0002(8) 0.0004(9)
C17 0.0181(11) 0.0190(11) 0.0227(13) -0.0030(9) 0.0026(9) -0.0048(9)
C18 0.0197(12) 0.0231(12) 0.0267(14) -0.0040(10) 0.0034(9) -0.0030(9)
C19 0.0219(12) 0.0179(11) 0.0272(15) 0.0044(10) 0.0004(10) 0.0007(9)
C20 0.0192(11) 0.0207(12) 0.0366(16) -0.0064(10) 0.0026(11) -0.0004(10)
C21 0.0391(17) 0.0171(12) 0.0311(17) -0.0031(10) 0.0029(12) -0.0004(11)
C22 0.0257(13) 0.0241(13) 0.0309(16) -0.0010(11) 0.0042(11) -0.0110(11)
C23 0.0325(16) 0.0419(19) 0.0329(18) -0.0071(14) 0.0067(13) -0.0150(14)
C24 0.0301(14) 0.0217(12) 0.0214(14) -0.0005(9) 0.0017(10) -0.0017(10)
C25 0.0260(12) 0.0154(11) 0.0158(13) -0.0017(8) 0.0018(9) -0.0011(9)
C26 0.0256(12) 0.0193(11) 0.0146(13) 0.0007(9) 0.0028(9) -0.0013(10)
C27 0.0253(13) 0.0205(12) 0.0295(16) 0.0014(10) 0.0040(10) 0.0005(10)
C29 0.0305(13) 0.0169(11) 0.0236(15) 0.0018(10) -0.0012(10) 0.0000(10)
C30 0.0263(13) 0.0213(12) 0.0311(17) -0.0064(11) 0.0044(11) 0.0036(10)
C31 0.044(2) 0.0356(18) 0.043(2) 0.0116(15) -0.0104(15) -0.0017(15)
C32 0.048(2) 0.055(2) 0.041(2) 0.0140(19) -0.0124(18) -0.0010(17)
C33 0.062(3) 0.114(5) 0.040(3) 0.016(3) -0.015(2) -0.015(3)
C34 0.0454(19) 0.0425(18) 0.0252(17) 0.0028(13) -0.0005(13) 0.0034(14)
C35 0.0494(19) 0.0389(17) 0.0224(17) -0.0017(12) 0.0012(13) 0.0070(15)
C36 0.0481(19) 0.0382(17) 0.0182(17) 0.0005(12) -0.0004(13) 0.0075(14)
C37 0.0441(19) 0.0428(18) 0.034(2) 0.0156(14) -0.0014(14) 0.0078(15)
C38 0.046(2) 0.046(2) 0.054(3) 0.0220(19) -0.0067(18) 0.0020(16)
C39 0.053(2) 0.0339(17) 0.050(2) -0.0144(16) 0.0032(17) 0.0065(16)
C40 0.049(2) 0.0374(19) 0.074(3) 0.0225(19) -0.001(2) 0.0104(17)
C41 0.038(2) 0.056(3) 0.177(8) -0.043(4) -0.032(3) 0.000(2)
C42 0.070(4) 0.100(5) 0.170(8) -0.057(6) -0.049(5) 0.028(4)
C43 0.305(16) 0.104(6) 0.064(5) 0.015(4) -0.052(7) -0.097(9)
C44 0.0369(17) 0.0340(16) 0.054(2) 0.0016(15) 0.0037(15) 0.0135(14)
C45 0.076(4) 0.062(4) 0.184(9) -0.006(4) -0.008(5) 0.043(3)
C46 0.032(2) 0.085(4) 0.110(5) 0.025(3) 0.010(3) 0.011(2)
C47 0.0305(15) 0.0200(13) 0.049(2) -0.0027(13) -0.0015(13) -0.0018(12)
C48 0.054(2) 0.0338(18) 0.057(3) 0.0071(16) -0.0029(19) 0.0141(17)
C49 0.0381(19) 0.057(2) 0.050(2) -0.0191(18) 0.0020(16) 0.0095(17)
C50A 0.027(6) 0.029(5) 0.025(6) 0.001(4) 0.003(4) -0.009(4)
C50B 0.027(3) 0.027(2) 0.036(3) 0.0005(18) -0.001(2) -0.005(2)
C51A 0.051(9) 0.038(7) 0.041(9) 0.010(5) -0.002(7) 0.022(6)
C51B 0.034(4) 0.027(3) 0.050(4) 0.000(3) -0.013(3) 0.007(2)
C52A 0.040(3) 0.040(3) 0.041(3) -0.0003(10) 0.0006(10) -0.0005(10)
C52B 0.030(3) 0.051(4) 0.054(5) -0.009(3) 0.008(3) -0.006(2)
C28 0.0274(13) 0.0223(13) 0.0312(17) -0.0029(11) 0.0064(11) -0.0017(10)

_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 O9 2.225(3) . ?
Cd1 O5 2.230(2) . ?
Cd1 O18 2.285(3) . ?
Cd1 O2 2.310(2) . ?
Cd1 O17 2.312(3) . ?
Cd1 O1 2.470(3) . ?
Cd1 C1 2.716(3) . ?
Cd2 O20B 2.229(4) . ?
Cd2 O6 2.244(2) . ?
Cd2 O14 2.268(3) . ?
Cd2 O10 2.290(3) . ?
Cd2 O19 2.297(2) . ?
Cd2 O20A 2.443(10) . ?
Cd2 O13 2.472(3) . ?
Cd2 C31 2.683(4) . ?
O1 C1 1.258(4) . ?
O2 C1 1.267(4) . ?
O3 C4 1.206(4) . ?
O4 C8 1.222(4) . ?
O5 C11 1.245(4) . ?
O6 C11 1.260(4) . ?
O7 C14 1.208(3) . ?
O8 C18 1.221(4) . ?
O9 C21 1.259(4) . ?
O10 C21 1.247(4) . ?
O11 C24 1.223(3) . ?
O12 C28 1.214(4) . ?
O13 C31 1.237(5) . ?
O14 C31 1.262(5) . ?
O15 C34 1.221(5) . ?
O16 C38 1.212(5) . ?
O17 C41 1.184(7) . ?
O18 C44 1.234(5) . ?
O19 C47 1.236(4) . ?
O20A C50A 1.203(16) . ?
O20B C50B 1.254(9) . ?
N1 C8 1.389(4) . ?
N1 C4 1.397(4) . ?
N1 C2 1.468(4) . ?
N2 C18 1.394(3) . ?
N2 C14 1.409(3) . ?
N2 C12 1.484(3) . ?
N3 C24 1.390(4) . ?
N3 C28 1.402(4) . ?
N3 C22 1.488(3) . ?
N4 C38 1.381(5) . ?
N4 C34 1.398(5) . ?
N4 C32 1.497(5) . ?
N5 C41 1.342(9) . ?
N5 C43 1.395(9) . ?
N5 C42 1.403(9) . ?
N6 C44 1.330(5) . ?
N6 C46 1.466(7) . ?
N6 C45 1.481(7) . ?
N7 C47 1.322(4) . ?
N7 C49 1.457(5) . ?
N7 C48 1.466(5) . ?
N8A C50A 1.329(15) . ?
N8A C52A 1.42(2) . ?
N8A C51A 1.46(2) . ?
N8B C50B 1.318(9) . ?
N8B C51B 1.405(10) . ?
N8B C52B 1.442(8) . ?
C1 C2 1.530(4) . ?
C2 C3 1.537(5) . ?
C4 C5 1.497(4) . ?
C5 C9 1.369(4) . ?
C5 C6 1.401(4) . ?
C6 C7 1.412(4) . ?
C6 C6 1.415(5) 2_655 ?
C7 C10 1.381(4) . ?
C7 C8 1.487(4) . ?
C9 C10 1.401(4) 2_655 ?
C10 C9 1.401(4) 2_655 ?
C11 C12 1.533(4) . ?
C12 C13 1.518(5) . ?
C14 C15 1.487(3) . ?
C15 C19 1.373(4) . ?
C15 C16 1.422(3) . ?
C16 C17 1.409(3) . ?
C16 C16 1.410(5) 2_655 ?
C17 C20 1.375(4) . ?
C17 C18 1.483(4) . ?
C19 C20 1.405(4) 2_655 ?
C20 C19 1.405(4) 2_655 ?
C21 C22 1.512(5) . ?
C22 C23 1.526(5) . ?
C24 C25 1.483(4) . ?
C25 C29 1.368(4) . ?
C25 C26 1.413(3) . ?
C26 C27 1.413(4) . ?
C26 C26 1.419(5) 2_765 ?
C27 C30 1.380(4) . ?
C27 C28 1.473(4) . ?
C29 C30 1.412(4) 2_765 ?
C30 C29 1.412(4) 2_765 ?
C31 C32 1.545(6) . ?
C32 C33 1.523(7) . ?
C34 C35 1.482(5) . ?
C35 C39 1.368(5) . ?
C35 C36 1.409(5) . ?
C36 C36 1.397(8) 2_765 ?
C36 C37 1.422(5) . ?
C37 C40 1.385(6) . ?
C37 C38 1.472(6) . ?
C39 C40 1.389(6) 2_765 ?
C40 C39 1.389(6) 2_765 ?

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
O9 Cd1 O5 119.09(11) . . ?
O9 Cd1 O18 92.03(10) . . ?
O5 Cd1 O18 104.14(11) . . ?
O9 Cd1 O2 154.34(10) . . ?
O5 Cd1 O2 85.62(9) . . ?
O18 Cd1 O2 87.98(9) . . ?
O9 Cd1 O17 86.97(11) . . ?
O5 Cd1 O17 85.55(12) . . ?
O18 Cd1 O17 169.33(14) . . ?
O2 Cd1 O17 88.33(12) . . ?
O9 Cd1 O1 99.34(9) . . ?
O5 Cd1 O1 140.24(9) . . ?
O18 Cd1 O1 82.91(11) . . ?
O2 Cd1 O1 55.19(8) . . ?
O17 Cd1 O1 86.76(14) . . ?
O9 Cd1 C1 126.89(10) . . ?
O5 Cd1 C1 113.29(10) . . ?
O18 Cd1 C1 83.24(10) . . ?
O2 Cd1 C1 27.72(9) . . ?
O17 Cd1 C1 88.86(13) . . ?
O1 Cd1 C1 27.55(9) . . ?
O20B Cd2 O6 85.53(11) . . ?
O20B Cd2 O14 92.58(12) . . ?
O6 Cd2 O14 156.15(10) . . ?
O20B Cd2 O10 108.01(15) . . ?
O6 Cd2 O10 120.08(10) . . ?
O14 Cd2 O10 83.13(10) . . ?
O20B Cd2 O19 164.56(14) . . ?
O6 Cd2 O19 83.32(8) . . ?
O14 Cd2 O19 93.32(9) . . ?
O10 Cd2 O19 86.87(10) . . ?
O20B Cd2 O20A 17.1(2) . . ?
O6 Cd2 O20A 86.1(2) . . ?
O14 Cd2 O20A 98.9(2) . . ?
O10 Cd2 O20A 92.9(3) . . ?
O19 Cd2 O20A 167.7(2) . . ?
O20B Cd2 O13 80.59(17) . . ?
O6 Cd2 O13 100.99(10) . . ?
O14 Cd2 O13 55.35(9) . . ?
O10 Cd2 O13 138.25(10) . . ?
O19 Cd2 O13 91.08(12) . . ?
O20A Cd2 O13 97.2(3) . . ?
O20B Cd2 C31 85.87(16) . . ?
O6 Cd2 C31 128.34(11) . . ?
O14 Cd2 C31 27.96(11) . . ?
O10 Cd2 C31 111.02(11) . . ?
O19 Cd2 C31 92.70(12) . . ?
O20A Cd2 C31 98.9(2) . . ?
O13 Cd2 C31 27.39(11) . . ?
C1 O1 Cd1 87.16(19) . . ?
C1 O2 Cd1 94.25(19) . . ?
C11 O5 Cd1 109.6(2) . . ?
C11 O6 Cd2 134.6(2) . . ?
C21 O9 Cd1 131.8(2) . . ?
C21 O10 Cd2 107.1(2) . . ?
C31 O13 Cd2 85.9(2) . . ?
C31 O14 Cd2 94.6(2) . . ?
C41 O17 Cd1 123.8(3) . . ?
C44 O18 Cd1 120.5(2) . . ?
C47 O19 Cd2 129.9(3) . . ?
C50A O20A Cd2 116.5(9) . . ?
C50B O20B Cd2 127.7(4) . . ?
C8 N1 C4 124.3(2) . . ?
C8 N1 C2 117.4(2) . . ?
C4 N1 C2 117.6(2) . . ?
C18 N2 C14 124.8(2) . . ?
C18 N2 C12 118.2(2) . . ?
C14 N2 C12 116.9(2) . . ?
C24 N3 C28 124.7(2) . . ?
C24 N3 C22 117.4(2) . . ?
C28 N3 C22 117.8(3) . . ?
C38 N4 C34 124.3(3) . . ?
C38 N4 C32 118.5(3) . . ?
C34 N4 C32 116.8(3) . . ?
C41 N5 C43 115.3(6) . . ?
C41 N5 C42 120.8(5) . . ?
C43 N5 C42 123.9(7) . . ?
C44 N6 C46 121.2(4) . . ?
C44 N6 C45 119.0(5) . . ?
C46 N6 C45 119.6(4) . . ?
C47 N7 C49 121.0(3) . . ?
C47 N7 C48 121.7(3) . . ?
C49 N7 C48 116.7(3) . . ?
C50A N8A C52A 126.2(15) . . ?
C50A N8A C51A 119.4(14) . . ?
C52A N8A C51A 114.4(11) . . ?
C50B N8B C51B 122.3(6) . . ?
C50B N8B C52B 121.5(6) . . ?
C51B N8B C52B 116.2(5) . . ?
O1 C1 O2 123.0(3) . . ?
O1 C1 C2 119.3(3) . . ?
O2 C1 C2 117.2(3) . . ?
O1 C1 Cd1 65.29(17) . . ?
O2 C1 Cd1 58.03(16) . . ?
C2 C1 Cd1 166.6(2) . . ?
N1 C2 C1 110.6(3) . . ?
N1 C2 C3 114.0(3) . . ?
C1 C2 C3 114.9(3) . . ?
O3 C4 N1 120.5(3) . . ?
O3 C4 C5 122.4(3) . . ?
N1 C4 C5 117.1(3) . . ?
C9 C5 C6 120.6(3) . . ?
C9 C5 C4 120.0(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 C6 120.0(3) . 2_655 ?
C7 C6 C6 118.5(3) . 2_655 ?
C10 C7 C6 120.2(3) . . ?
C10 C7 C8 120.6(3) . . ?
C6 C7 C8 119.2(3) . . ?
O4 C8 N1 121.3(3) . . ?
O4 C8 C7 121.3(3) . . ?
N1 C8 C7 117.4(3) . . ?
C5 C9 C10 120.0(3) . 2_655 ?
C7 C10 C9 120.6(3) . 2_655 ?
O5 C11 O6 123.9(3) . . ?
O5 C11 C12 116.4(3) . . ?
O6 C11 C12 119.4(3) . . ?
N2 C12 C13 111.5(2) . . ?
N2 C12 C11 110.9(2) . . ?
C13 C12 C11 115.8(3) . . ?
O7 C14 N2 119.7(2) . . ?
O7 C14 C15 123.2(2) . . ?
N2 C14 C15 117.1(2) . . ?
C19 C15 C16 120.5(2) . . ?
C19 C15 C14 120.1(2) . . ?
C16 C15 C14 119.4(2) . . ?
C17 C16 C16 120.3(3) . 2_655 ?
C17 C16 C15 121.2(2) . . ?
C16 C16 C15 118.5(3) 2_655 . ?
C20 C17 C16 119.7(2) . . ?
C20 C17 C18 120.2(2) . . ?
C16 C17 C18 120.0(2) . . ?
O8 C18 N2 120.5(3) . . ?
O8 C18 C17 122.2(3) . . ?
N2 C18 C17 117.3(2) . . ?
C15 C19 C20 120.2(2) . 2_655 ?
C17 C20 C19 120.8(2) . 2_655 ?
O10 C21 O9 121.8(3) . . ?
O10 C21 C22 119.0(3) . . ?
O9 C21 C22 119.0(3) . . ?
N3 C22 C21 112.6(3) . . ?
N3 C22 C23 112.4(3) . . ?
C21 C22 C23 115.7(3) . . ?
O11 C24 N3 121.1(3) . . ?
O11 C24 C25 121.3(3) . . ?
N3 C24 C25 117.6(2) . . ?
C29 C25 C26 120.2(2) . . ?
C29 C25 C24 120.3(2) . . ?
C26 C25 C24 119.5(2) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 C26 120.9(3) . 2_765 ?
C25 C26 C26 118.7(3) . 2_765 ?
C30 C27 C26 118.4(3) . . ?
C30 C27 C28 120.7(3) . . ?
C26 C27 C28 120.8(2) . . ?
C25 C29 C30 120.7(2) . 2_765 ?
C27 C30 C29 121.2(3) . 2_765 ?
O13 C31 O14 124.1(4) . . ?
O13 C31 C32 119.9(4) . . ?
O14 C31 C32 115.8(3) . . ?
O13 C31 Cd2 66.8(2) . . ?
O14 C31 Cd2 57.40(19) . . ?
C32 C31 Cd2 171.5(3) . . ?
N4 C32 C33 112.6(4) . . ?
N4 C32 C31 109.5(3) . . ?
C33 C32 C31 114.7(4) . . ?
O15 C34 N4 120.2(4) . . ?
O15 C34 C35 122.4(3) . . ?
N4 C34 C35 117.4(3) . . ?
C39 C35 C36 119.2(4) . . ?
C39 C35 C34 120.9(3) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C36 C35 119.9(4) 2_765 . ?
C36 C36 C37 120.2(4) 2_765 . ?
C35 C36 C37 119.9(4) . . ?
C40 C37 C36 118.4(4) . . ?
C40 C37 C38 121.3(4) . . ?
C36 C37 C38 120.4(4) . . ?
O16 C38 N4 121.0(4) . . ?
O16 C38 C37 121.5(4) . . ?
N4 C38 C37 117.4(4) . . ?
C35 C39 C40 121.6(4) . 2_765 ?
C37 C40 C39 120.8(4) . 2_765 ?
O17 C41 N5 122.0(5) . . ?
O18 C44 N6 125.0(4) . . ?
O19 C47 N7 124.2(3) . . ?
O20A C50A N8A 123.3(13) . . ?
O20B C50B N8B 123.2(6) . . ?
O12 C28 N3 121.2(3) . . ?
O12 C28 C27 122.2(3) . . ?
N3 C28 C27 116.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 941789'