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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H60 Cd2 Cl4 N4 O8'
_chemical_formula_sum            'C80 H60 Cd2 Cl4 N4 O8'
_chemical_formula_weight         1571.94

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                   10.584(2)
_cell_length_b                   11.362(2)
_cell_length_c                   15.896(3)
_cell_angle_alpha                107.23(3)
_cell_angle_beta                 92.05(3)
_cell_angle_gamma                109.70(3)
_cell_volume                     1699.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7573
_cell_measurement_theta_min      3.1547
_cell_measurement_theta_max      27.5554

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13708
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5970
_reflns_number_gt                4979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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^)+(0.0451P)^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         5970
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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 0.56430(2) 0.378355(19) 0.414495(15) 0.03210(10) Uani 1 1 d . . .
Cl1 Cl 0.67439(10) -0.35882(8) 0.13264(7) 0.0592(3) Uani 1 1 d . . .
Cl2 Cl 0.94698(10) 1.20197(8) 0.42998(8) 0.0636(3) Uani 1 1 d . . .
N1 N 0.7135(2) 0.4026(2) 0.53461(17) 0.0333(6) Uani 1 1 d . . .
N2 N 0.3988(3) 0.3521(2) 0.30227(17) 0.0368(6) Uani 1 1 d . . .
O1 O 0.6679(2) 0.2528(2) 0.30895(15) 0.0440(6) Uani 1 1 d . . .
O2 O 0.5177(2) 0.1469(2) 0.37921(15) 0.0404(5) Uani 1 1 d . . .
O3 O 0.6019(2) 0.6259(2) 0.49122(15) 0.0419(5) Uani 1 1 d . . .
O4 O 0.7154(2) 0.5600(2) 0.38604(15) 0.0419(5) Uani 1 1 d . . .
C1 C 0.6749(3) 0.3416(3) 0.5946(2) 0.0421(8) Uani 1 1 d . . .
H1 H 0.5852 0.2815 0.5854 0.048(9) Uiso 1 1 calc R . .
C2 C 0.7601(3) 0.3623(3) 0.6692(2) 0.0417(8) Uani 1 1 d . . .
H2 H 0.7277 0.3176 0.7098 0.050 Uiso 1 1 calc R . .
C3 C 0.8943(3) 0.4495(3) 0.6848(2) 0.0352(7) Uani 1 1 d . . .
C4 C 0.9349(3) 0.5092(3) 0.6209(2) 0.0363(8) Uani 1 1 d . . .
H4 H 1.0251 0.5669 0.6272 0.045(9) Uiso 1 1 calc R . .
C5 C 0.8433(3) 0.4843(3) 0.5483(2) 0.0360(7) Uani 1 1 d . . .
H5 H 0.8733 0.5267 0.5062 0.044(10) Uiso 1 1 calc R . .
C6 C 0.9819(3) 0.4802(3) 0.7677(2) 0.0407(8) Uani 1 1 d . . .
H6 H 0.9447 0.4365 0.8079 0.070(13) Uiso 1 1 calc R . .
C7 C 1.1096(3) 0.5648(3) 0.7910(2) 0.0380(8) Uani 1 1 d . . .
H7 H 1.1493 0.6008 0.7480 0.058(11) Uiso 1 1 calc R . .
C8 C 1.1952(3) 0.6077(3) 0.8777(2) 0.0356(7) Uani 1 1 d . . .
C9 C 1.1527(4) 0.5582(4) 0.9458(2) 0.0464(9) Uani 1 1 d . . .
H9 H 1.0664 0.4919 0.9364 0.047(10) Uiso 1 1 calc R . .
C10 C 1.2338(4) 0.6038(4) 1.0271(2) 0.0516(10) Uani 1 1 d . . .
H10 H 1.2032 0.5699 1.0729 0.060(12) Uiso 1 1 calc R . .
C11 C 1.3618(4) 0.7008(5) 1.0401(3) 0.0644(12) Uani 1 1 d . . .
H11 H 1.4179 0.7331 1.0953 0.088(14) Uiso 1 1 calc R . .
C12 C 1.4070(4) 0.7496(4) 0.9735(3) 0.0679(12) Uani 1 1 d . . .
H12 H 1.4942 0.8145 0.9828 0.086(14) Uiso 1 1 calc R . .
C13 C 1.3243(3) 0.7035(4) 0.8924(2) 0.0492(9) Uani 1 1 d . . .
H13 H 1.3557 0.7374 0.8467 0.050(11) Uiso 1 1 calc R . .
C14 C 0.4388(4) 0.3950(3) 0.2344(2) 0.0432(8) Uani 1 1 d . . .
H14 H 0.5310 0.4459 0.2384 0.049(10) Uiso 1 1 calc R . .
C15 C 0.3518(4) 0.3684(3) 0.1587(3) 0.0507(9) Uani 1 1 d . . .
H15 H 0.3850 0.4012 0.1129 0.056(11) Uiso 1 1 calc R . .
C16 C 0.2154(4) 0.2932(3) 0.1504(2) 0.0448(9) Uani 1 1 d . . .
C17 C 0.1732(3) 0.2521(3) 0.2222(2) 0.0479(9) Uani 1 1 d . . .
H17 H 0.0811 0.2032 0.2206 0.042(9) Uiso 1 1 calc R . .
C18 C 0.2668(3) 0.2834(3) 0.2960(2) 0.0432(8) Uani 1 1 d . . .
H18 H 0.2359 0.2549 0.3439 0.046(10) Uiso 1 1 calc R . .
C19 C 0.1271(4) 0.2579(4) 0.0653(3) 0.0515(9) Uani 1 1 d . . .
H19 H 0.1652 0.3001 0.0246 0.082(15) Uiso 1 1 calc R . .
C20 C 0.0014(4) 0.1740(4) 0.0409(3) 0.0541(10) Uani 1 1 d . . .
H20 H -0.0384 0.1353 0.0828 0.072(14) Uiso 1 1 calc R . .
C21 C -0.0841(3) 0.1338(3) -0.0456(2) 0.0470(9) Uani 1 1 d . . .
C22 C -0.0395(4) 0.1803(3) -0.1149(3) 0.0491(9) Uani 1 1 d . . .
H22 H 0.0495 0.2413 -0.1075 0.053(10) Uiso 1 1 calc R . .
C23 C -0.1241(4) 0.1382(4) -0.1947(3) 0.0534(10) Uani 1 1 d . . .
H23 H -0.0924 0.1716 -0.2406 0.063(13) Uiso 1 1 calc R . .
C24 C -0.2538(4) 0.0482(4) -0.2076(3) 0.0566(11) Uani 1 1 d . . .
H24 H -0.3107 0.0189 -0.2622 0.068 Uiso 1 1 calc R . .
C25 C -0.2993(4) 0.0015(4) -0.1398(3) 0.0614(11) Uani 1 1 d . . .
H25 H -0.3881 -0.0603 -0.1484 0.074 Uiso 1 1 calc R . .
C26 C -0.2171(4) 0.0435(4) -0.0589(3) 0.0574(10) Uani 1 1 d . . .
H26 H -0.2506 0.0114 -0.0129 0.069 Uiso 1 1 calc R . .
C27 C 0.6017(3) 0.1498(3) 0.3254(2) 0.0312(7) Uani 1 1 d . . .
C28 C 0.6224(3) 0.0236(3) 0.2781(2) 0.0313(7) Uani 1 1 d . . .
C29 C 0.7050(3) 0.0186(3) 0.2116(2) 0.0399(8) Uani 1 1 d . . .
H29 H 0.7497 0.0954 0.1974 0.048 Uiso 1 1 calc R . .
C30 C 0.7218(3) -0.0990(3) 0.1662(2) 0.0427(8) Uani 1 1 d . . .
H30 H 0.7766 -0.1029 0.1209 0.051 Uiso 1 1 calc R . .
C31 C 0.6560(3) -0.2096(3) 0.1892(2) 0.0376(8) Uani 1 1 d . . .
C32 C 0.5759(3) -0.2075(3) 0.2553(2) 0.0336(7) Uani 1 1 d . . .
H32 H 0.5337 -0.2843 0.2701 0.040 Uiso 1 1 calc R . .
C33 C 0.5583(3) -0.0915(3) 0.29944(19) 0.0290(7) Uani 1 1 d . . .
H33 H 0.5028 -0.0893 0.3443 0.035 Uiso 1 1 calc R . .
C34 C 0.6876(3) 0.6499(3) 0.4396(2) 0.0319(7) Uani 1 1 d . . .
C35 C 0.7564(3) 0.7902(3) 0.4412(2) 0.0302(7) Uani 1 1 d . . .
C36 C 0.7246(3) 0.8922(3) 0.4964(2) 0.0380(8) Uani 1 1 d . . .
H36 H 0.6621 0.8748 0.5358 0.046 Uiso 1 1 calc R . .
C37 C 0.7833(3) 1.0189(3) 0.4942(2) 0.0429(8) Uani 1 1 d . . .
H37 H 0.7616 1.0882 0.5318 0.051 Uiso 1 1 calc R . .
C38 C 0.8748(3) 1.0425(3) 0.4358(2) 0.0412(8) Uani 1 1 d . . .
C39 C 0.9104(3) 0.9446(3) 0.3815(2) 0.0415(8) Uani 1 1 d . . .
H39 H 0.9748 0.9634 0.3434 0.050 Uiso 1 1 calc R . .
C40 C 0.8494(3) 0.8159(3) 0.3835(2) 0.0356(7) Uani 1 1 d . . .
H40 H 0.8713 0.7468 0.3458 0.043 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 0.03155(14) 0.02822(14) 0.03449(16) 0.00992(11) 0.00550(10) 0.00862(10)
Cl1 0.0653(6) 0.0382(5) 0.0790(7) 0.0142(5) 0.0330(5) 0.0271(5)
Cl2 0.0554(6) 0.0332(5) 0.0952(8) 0.0322(5) -0.0072(6) -0.0003(4)
N1 0.0319(14) 0.0274(13) 0.0383(16) 0.0099(12) 0.0071(12) 0.0086(11)
N2 0.0375(15) 0.0347(14) 0.0353(16) 0.0083(12) 0.0027(12) 0.0125(12)
O1 0.0544(14) 0.0321(12) 0.0503(15) 0.0179(11) 0.0213(12) 0.0164(11)
O2 0.0378(12) 0.0333(12) 0.0466(14) 0.0091(10) 0.0150(11) 0.0112(10)
O3 0.0380(13) 0.0376(12) 0.0518(15) 0.0216(11) 0.0156(11) 0.0089(10)
O4 0.0487(14) 0.0279(11) 0.0459(14) 0.0114(11) 0.0138(11) 0.0097(11)
C1 0.0315(18) 0.0420(18) 0.051(2) 0.0225(17) 0.0075(16) 0.0052(15)
C2 0.0349(18) 0.0477(19) 0.044(2) 0.0264(17) 0.0081(16) 0.0063(16)
C3 0.0327(17) 0.0369(17) 0.0386(19) 0.0137(15) 0.0092(15) 0.0144(14)
C4 0.0297(17) 0.0322(16) 0.042(2) 0.0134(15) 0.0064(15) 0.0041(14)
C5 0.0357(18) 0.0303(16) 0.039(2) 0.0117(15) 0.0075(15) 0.0074(14)
C6 0.0385(19) 0.0481(19) 0.039(2) 0.0179(17) 0.0094(16) 0.0172(16)
C7 0.0368(19) 0.0452(19) 0.0361(19) 0.0164(16) 0.0094(16) 0.0170(16)
C8 0.0360(18) 0.0432(18) 0.0316(18) 0.0091(15) 0.0060(15) 0.0222(16)
C9 0.044(2) 0.059(2) 0.041(2) 0.0146(18) 0.0099(17) 0.0256(19)
C10 0.062(3) 0.071(3) 0.034(2) 0.0193(19) 0.0087(19) 0.036(2)
C11 0.057(3) 0.099(3) 0.040(2) 0.018(2) -0.003(2) 0.037(3)
C12 0.044(2) 0.086(3) 0.054(3) 0.011(2) -0.008(2) 0.010(2)
C13 0.040(2) 0.060(2) 0.044(2) 0.0169(19) 0.0020(17) 0.0141(18)
C14 0.041(2) 0.0464(19) 0.038(2) 0.0124(17) 0.0024(17) 0.0123(17)
C15 0.053(2) 0.056(2) 0.045(2) 0.0215(19) 0.0058(19) 0.0184(19)
C16 0.051(2) 0.0461(19) 0.039(2) 0.0073(17) 0.0009(17) 0.0252(18)
C17 0.0346(19) 0.049(2) 0.055(2) 0.0102(18) 0.0059(18) 0.0152(17)
C18 0.0387(19) 0.049(2) 0.039(2) 0.0128(17) 0.0072(17) 0.0129(17)
C19 0.050(2) 0.058(2) 0.046(2) 0.013(2) 0.0000(19) 0.023(2)
C20 0.050(2) 0.055(2) 0.055(3) 0.014(2) 0.003(2) 0.021(2)
C21 0.042(2) 0.046(2) 0.049(2) 0.0052(18) -0.0060(18) 0.0220(17)
C22 0.036(2) 0.048(2) 0.059(3) 0.0089(19) 0.0022(18) 0.0173(17)
C23 0.052(2) 0.063(2) 0.052(2) 0.017(2) 0.010(2) 0.031(2)
C24 0.052(2) 0.055(2) 0.055(3) 0.002(2) -0.010(2) 0.026(2)
C25 0.045(2) 0.058(2) 0.069(3) 0.014(2) -0.009(2) 0.0121(19)
C26 0.052(2) 0.053(2) 0.063(3) 0.017(2) 0.001(2) 0.0156(19)
C27 0.0281(16) 0.0303(16) 0.0306(18) 0.0081(14) -0.0013(14) 0.0072(14)
C28 0.0278(16) 0.0326(16) 0.0342(18) 0.0114(14) 0.0055(14) 0.0115(14)
C29 0.0384(18) 0.0355(17) 0.049(2) 0.0173(16) 0.0122(16) 0.0141(15)
C30 0.045(2) 0.0414(19) 0.046(2) 0.0141(16) 0.0221(17) 0.0203(17)
C31 0.0353(17) 0.0295(16) 0.048(2) 0.0088(15) 0.0070(15) 0.0157(14)
C32 0.0325(17) 0.0295(16) 0.0392(19) 0.0137(14) 0.0045(15) 0.0099(14)
C33 0.0255(15) 0.0333(16) 0.0269(17) 0.0077(13) 0.0045(13) 0.0109(13)
C34 0.0267(16) 0.0364(17) 0.0322(18) 0.0149(15) 0.0003(14) 0.0082(14)
C35 0.0264(15) 0.0277(16) 0.0323(17) 0.0099(14) -0.0008(14) 0.0052(13)
C36 0.0351(17) 0.0384(18) 0.0387(19) 0.0133(15) 0.0054(15) 0.0107(15)
C37 0.0433(19) 0.0317(17) 0.051(2) 0.0078(16) 0.0057(17) 0.0157(16)
C38 0.0331(18) 0.0312(17) 0.055(2) 0.0202(17) -0.0085(17) 0.0029(15)
C39 0.0309(17) 0.0426(19) 0.052(2) 0.0257(17) 0.0101(16) 0.0054(15)
C40 0.0331(17) 0.0335(17) 0.0395(19) 0.0133(15) 0.0084(15) 0.0098(14)

_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 N1 2.322(3) . ?
Cd1 O4 2.324(2) . ?
Cd1 N2 2.335(3) . ?
Cd1 O3 2.349(2) 2_666 ?
Cd1 O2 2.389(2) . ?
Cd1 O1 2.412(2) . ?
Cd1 O3 2.595(2) . ?
Cd1 C27 2.731(3) . ?
Cd1 C34 2.810(3) . ?
Cl1 C31 1.747(3) . ?
Cl2 C38 1.745(3) . ?
N1 C1 1.337(4) . ?
N1 C5 1.340(4) . ?
N2 C18 1.334(4) . ?
N2 C14 1.337(4) . ?
O1 C27 1.254(4) . ?
O2 C27 1.254(4) . ?
O3 C34 1.260(4) . ?
O3 Cd1 2.349(2) 2_666 ?
O4 C34 1.249(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9400 . ?
C2 C3 1.393(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.386(4) . ?
C3 C6 1.462(4) . ?
C4 C5 1.376(4) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.328(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.474(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.384(5) . ?
C8 C13 1.390(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.390(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.364(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.389(5) . ?
C16 C19 1.484(5) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.311(5) . ?
C19 H19 0.9400 . ?
C20 C21 1.476(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.390(5) . ?
C21 C26 1.397(5) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.502(4) . ?
C28 C29 1.395(4) . ?
C28 C33 1.403(4) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.373(4) . ?
C32 C33 1.376(4) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C35 1.505(4) . ?
C35 C36 1.382(4) . ?
C35 C40 1.388(4) . ?
C36 C37 1.373(4) . ?
C36 H36 0.9400 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.365(5) . ?
C39 C40 1.395(4) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?

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
N1 Cd1 O4 92.45(9) . . ?
N1 Cd1 N2 174.68(9) . . ?
O4 Cd1 N2 91.12(9) . . ?
N1 Cd1 O3 87.90(8) . 2_666 ?
O4 Cd1 O3 128.22(8) . 2_666 ?
N2 Cd1 O3 86.79(9) . 2_666 ?
N1 Cd1 O2 85.15(9) . . ?
O4 Cd1 O2 138.96(8) . . ?
N2 Cd1 O2 94.73(9) . . ?
O3 Cd1 O2 92.69(8) 2_666 . ?
N1 Cd1 O1 92.51(8) . . ?
O4 Cd1 O1 84.65(8) . . ?
N2 Cd1 O1 91.75(9) . . ?
O3 Cd1 O1 147.10(7) 2_666 . ?
O2 Cd1 O1 54.64(8) . . ?
N1 Cd1 O3 86.07(8) . . ?
O4 Cd1 O3 52.57(8) . . ?
N2 Cd1 O3 92.99(8) . . ?
O3 Cd1 O3 75.85(8) 2_666 . ?
O2 Cd1 O3 165.80(7) . . ?
O1 Cd1 O3 137.02(7) . . ?
N1 Cd1 C27 88.30(9) . . ?
O4 Cd1 C27 111.81(9) . . ?
N2 Cd1 C27 94.03(9) . . ?
O3 Cd1 C27 119.96(9) 2_666 . ?
O2 Cd1 C27 27.32(8) . . ?
O1 Cd1 C27 27.33(8) . . ?
O3 Cd1 C27 163.03(8) . . ?
N1 Cd1 C34 89.81(9) . . ?
O4 Cd1 C34 26.00(8) . . ?
N2 Cd1 C34 91.68(9) . . ?
O3 Cd1 C34 102.28(9) 2_666 . ?
O2 Cd1 C34 164.02(8) . . ?
O1 Cd1 C34 110.61(9) . . ?
O3 Cd1 C34 26.59(8) . . ?
C27 Cd1 C34 137.60(10) . . ?
C1 N1 C5 116.8(3) . . ?
C1 N1 Cd1 122.8(2) . . ?
C5 N1 Cd1 120.3(2) . . ?
C18 N2 C14 117.1(3) . . ?
C18 N2 Cd1 124.0(2) . . ?
C14 N2 Cd1 118.5(2) . . ?
C27 O1 Cd1 90.65(18) . . ?
C27 O2 Cd1 91.72(18) . . ?
C34 O3 Cd1 167.9(2) . 2_666 ?
C34 O3 Cd1 86.28(18) . . ?
Cd1 O3 Cd1 104.15(8) 2_666 . ?
C34 O4 Cd1 99.31(19) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 C6 123.3(3) . . ?
C2 C3 C6 120.3(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 125.5(3) . . ?
C7 C6 H6 117.2 . . ?
C3 C6 H6 117.2 . . ?
C6 C7 C8 126.5(3) . . ?
C6 C7 H7 116.8 . . ?
C8 C7 H7 116.8 . . ?
C9 C8 C13 118.2(3) . . ?
C9 C8 C7 123.2(3) . . ?
C13 C8 C7 118.6(3) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N2 C14 C15 123.4(3) . . ?
N2 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 116.7(3) . . ?
C15 C16 C19 118.2(3) . . ?
C17 C16 C19 125.0(3) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N2 C18 C17 123.0(3) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C16 126.8(4) . . ?
C20 C19 H19 116.6 . . ?
C16 C19 H19 116.6 . . ?
C19 C20 C21 126.8(4) . . ?
C19 C20 H20 116.6 . . ?
C21 C20 H20 116.6 . . ?
C22 C21 C26 118.1(3) . . ?
C22 C21 C20 123.6(3) . . ?
C26 C21 C20 118.4(4) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O1 C27 O2 123.0(3) . . ?
O1 C27 C28 118.7(3) . . ?
O2 C27 C28 118.3(3) . . ?
O1 C27 Cd1 62.03(16) . . ?
O2 C27 Cd1 60.96(15) . . ?
C28 C27 Cd1 178.9(2) . . ?
C29 C28 C33 118.9(3) . . ?
C29 C28 C27 120.6(3) . . ?
C33 C28 C27 120.5(3) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C32 C31 C30 122.5(3) . . ?
C32 C31 Cl1 118.3(2) . . ?
C30 C31 Cl1 119.2(3) . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
O4 C34 O3 121.8(3) . . ?
O4 C34 C35 119.0(3) . . ?
O3 C34 C35 119.2(3) . . ?
O4 C34 Cd1 54.69(16) . . ?
O3 C34 Cd1 67.13(16) . . ?
C35 C34 Cd1 172.9(2) . . ?
C36 C35 C40 119.8(3) . . ?
C36 C35 C34 121.2(3) . . ?
C40 C35 C34 119.0(3) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 118.9(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 122.1(3) . . ?
C39 C38 Cl2 118.5(3) . . ?
C37 C38 Cl2 119.5(3) . . ?
C38 C39 C40 118.7(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C35 C40 C39 119.9(3) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 860515'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
#TrackingRef 'Cdcif.cif'


#==========================================================================

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cd2 N4 O28, 2(C13 H12 N)'
_chemical_formula_sum            'C58 H46 Cd2 N6 O28'
_chemical_formula_weight         1499.83

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'
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                   8.7925(18)
_cell_length_b                   11.978(2)
_cell_length_c                   14.391(3)
_cell_angle_alpha                89.67(3)
_cell_angle_beta                 74.91(3)
_cell_angle_gamma                81.01(3)
_cell_volume                     1444.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6856
_cell_measurement_theta_min      3.1521
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11913
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5087
_reflns_number_gt                4595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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^)+(0.0380P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5087
_refine_ls_number_parameters     429
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_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 0.11918(2) 0.384191(14) 0.554574(12) 0.02313(7) Uani 1 1 d . . .
N1 N 0.5459(3) -0.1095(2) 0.76460(17) 0.0403(6) Uani 1 1 d U . .
N2 N 0.1873(3) 0.79381(19) 0.90564(16) 0.0364(6) Uani 1 1 d . . .
N3 N 0.4718(3) 0.33087(19) 0.74456(15) 0.0314(5) Uani 1 1 d D . .
H3 H 0.423(3) 0.296(2) 0.7120(17) 0.037(8) Uiso 1 1 d D . .
O1 O 0.2937(2) 0.25330(14) 0.63733(12) 0.0313(4) Uani 1 1 d . . .
O2 O 0.1964(2) 0.19349(14) 0.52413(13) 0.0335(4) Uani 1 1 d . . .
O3 O 0.2641(2) -0.21252(14) 0.43789(13) 0.0347(4) Uani 1 1 d . . .
O4 O 0.3802(2) -0.33933(13) 0.52053(13) 0.0314(4) Uani 1 1 d . . .
O5 O 0.5708(3) -0.03258(18) 0.81028(15) 0.0522(6) Uani 1 1 d U . .
O6 O 0.5884(3) -0.20928(18) 0.77705(18) 0.0709(8) Uani 1 1 d U . .
O7 O -0.0037(2) 0.60172(15) 0.57199(13) 0.0351(4) Uani 1 1 d . . .
O8 O 0.1192(2) 0.51041(14) 0.67148(12) 0.0312(4) Uani 1 1 d . . .
O9 O 0.1929(3) 0.88124(18) 0.94622(17) 0.0651(8) Uani 1 1 d . . .
O10 O 0.2440(3) 0.70080(17) 0.92705(15) 0.0533(6) Uani 1 1 d . . .
O11 O -0.1517(3) 1.02197(16) 0.62525(16) 0.0597(7) Uani 1 1 d . . .
H11 H -0.1724 1.0902 0.6098 0.074(12) Uiso 1 1 d R . .
O12 O -0.0795(3) 1.11183(15) 0.73611(14) 0.0410(5) Uani 1 1 d . . .
O13 O -0.1138(2) 0.34113(19) 0.64844(14) 0.0497(5) Uani 1 1 d . . .
H1W H -0.1771 0.3206 0.6186 0.074 Uiso 1 1 d R . .
H2W H -0.0908 0.2842 0.6806 0.074 Uiso 1 1 d R . .
O14 O 0.3358(2) 0.45050(14) 0.46059(12) 0.0294(4) Uani 1 1 d . . .
H3W H 0.4291 0.4173 0.4594 0.044 Uiso 1 1 d R . .
H4W H 0.3421 0.5174 0.4767 0.044 Uiso 1 1 d R . .
C1 C 0.3281(3) 0.05413(19) 0.60569(16) 0.0225(5) Uani 1 1 d . . .
C2 C 0.4067(3) 0.0290(2) 0.67699(17) 0.0259(5) Uani 1 1 d . . .
H2 H 0.4221 0.0866 0.7160 0.031 Uiso 1 1 calc R . .
C3 C 0.4619(3) -0.0832(2) 0.68915(17) 0.0256(6) Uani 1 1 d . . .
C4 C 0.4412(3) -0.1705(2) 0.63387(17) 0.0261(6) Uani 1 1 d . . .
H4 H 0.4811 -0.2458 0.6438 0.031 Uiso 1 1 calc R . .
C5 C 0.3607(3) -0.1453(2) 0.56346(17) 0.0229(5) Uani 1 1 d . . .
C6 C 0.3041(3) -0.0321(2) 0.55080(16) 0.0231(5) Uani 1 1 d . . .
H6 H 0.2483 -0.0143 0.5037 0.028 Uiso 1 1 calc R . .
C7 C 0.2684(3) 0.1750(2) 0.58828(17) 0.0237(5) Uani 1 1 d . . .
C8 C 0.3334(3) -0.2393(2) 0.50297(17) 0.0246(5) Uani 1 1 d . . .
C9 C 0.0411(3) 0.7077(2) 0.70032(16) 0.0227(5) Uani 1 1 d . . .
C10 C -0.0259(3) 0.81240(19) 0.67411(16) 0.0232(5) Uani 1 1 d . . .
H10 H -0.0725 0.8168 0.6221 0.028 Uiso 1 1 calc R . .
C11 C -0.0241(3) 0.9105(2) 0.72485(17) 0.0251(5) Uani 1 1 d . . .
C12 C 0.0438(3) 0.9052(2) 0.80237(17) 0.0262(6) Uani 1 1 d . . .
H12 H 0.0450 0.9710 0.8373 0.031 Uiso 1 1 calc R . .
C13 C 0.1092(3) 0.8001(2) 0.82631(16) 0.0263(6) Uani 1 1 d . . .
C14 C 0.1087(3) 0.7023(2) 0.77776(17) 0.0252(5) Uani 1 1 d . . .
H14 H 0.1536 0.6323 0.7966 0.030 Uiso 1 1 calc R . .
C15 C 0.0514(3) 0.5997(2) 0.64442(17) 0.0249(5) Uani 1 1 d . . .
C16 C -0.0883(3) 1.0256(2) 0.69697(18) 0.0283(6) Uani 1 1 d . . .
C17 C 0.5498(3) 0.2726(2) 0.80224(19) 0.0381(7) Uani 1 1 d . . .
H17 H 0.5549 0.1937 0.8045 0.046 Uiso 1 1 calc R . .
C18 C 0.6213(3) 0.3261(2) 0.85734(19) 0.0362(7) Uani 1 1 d . . .
H18 H 0.6750 0.2840 0.8979 0.043 Uiso 1 1 calc R . .
C19 C 0.6166(3) 0.4418(2) 0.85482(17) 0.0315(6) Uani 1 1 d . . .
C20 C 0.5354(3) 0.5000(2) 0.79262(19) 0.0373(7) Uani 1 1 d . . .
H20 H 0.5304 0.5787 0.7880 0.045 Uiso 1 1 calc R . .
C21 C 0.4635(3) 0.4427(2) 0.73867(19) 0.0357(6) Uani 1 1 d . . .
H21 H 0.4083 0.4821 0.6975 0.043 Uiso 1 1 calc R . .
C22 C 0.6928(3) 0.4955(2) 0.91825(19) 0.0381(7) Uani 1 1 d . . .
H22 H 0.7451 0.4477 0.9563 0.046 Uiso 1 1 calc R . .
C23 C 0.6944(4) 0.6030(3) 0.9263(2) 0.0416(7) Uani 1 1 d . . .
H23 H 0.6466 0.6502 0.8859 0.050 Uiso 1 1 calc R . .
C24 C 0.7645(3) 0.6585(2) 0.99323(18) 0.0337(6) Uani 1 1 d . . .
C25 C 0.8386(3) 0.6005(2) 1.05828(19) 0.0365(7) Uani 1 1 d . . .
H25 H 0.8492 0.5212 1.0592 0.044 Uiso 1 1 calc R . .
C26 C 0.8963(3) 0.6579(3) 1.12113(19) 0.0406(7) Uani 1 1 d . . .
H26 H 0.9448 0.6178 1.1650 0.049 Uiso 1 1 calc R . .
C27 C 0.8828(4) 0.7745(3) 1.1195(2) 0.0460(8) Uani 1 1 d . . .
H27 H 0.9228 0.8139 1.1617 0.055 Uiso 1 1 calc R . .
C28 C 0.8104(4) 0.8322(3) 1.0558(2) 0.0498(8) Uani 1 1 d . . .
H28 H 0.8009 0.9114 1.0546 0.060 Uiso 1 1 calc R . .
C29 C 0.7519(4) 0.7751(3) 0.9937(2) 0.0457(8) Uani 1 1 d . . .
H29 H 0.7023 0.8160 0.9508 0.055 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 0.02838(12) 0.01397(10) 0.03041(11) -0.00006(7) -0.01438(8) -0.00212(7)
N1 0.0526(16) 0.0308(13) 0.0471(14) 0.0092(12) -0.0305(12) -0.0062(12)
N2 0.0573(16) 0.0245(13) 0.0365(12) 0.0012(10) -0.0281(11) -0.0071(11)
N3 0.0302(13) 0.0360(14) 0.0308(12) -0.0088(10) -0.0105(10) -0.0091(10)
O1 0.0451(12) 0.0159(9) 0.0388(10) -0.0018(8) -0.0225(9) -0.0032(8)
O2 0.0486(12) 0.0191(9) 0.0402(10) -0.0004(8) -0.0287(9) 0.0011(8)
O3 0.0484(12) 0.0193(9) 0.0441(11) -0.0020(8) -0.0272(9) -0.0033(8)
O4 0.0326(11) 0.0128(8) 0.0519(11) 0.0004(8) -0.0177(8) -0.0018(7)
O5 0.0787(17) 0.0382(12) 0.0572(13) 0.0023(11) -0.0484(12) -0.0100(11)
O6 0.123(2) 0.0278(12) 0.0898(17) 0.0198(12) -0.0794(17) -0.0083(13)
O7 0.0491(12) 0.0242(10) 0.0400(10) -0.0050(8) -0.0276(9) -0.0030(8)
O8 0.0451(12) 0.0154(9) 0.0378(10) 0.0007(8) -0.0212(8) -0.0016(8)
O9 0.120(2) 0.0302(12) 0.0731(15) -0.0015(11) -0.0720(16) -0.0147(13)
O10 0.0920(18) 0.0294(11) 0.0546(13) 0.0044(10) -0.0521(13) -0.0021(11)
O11 0.117(2) 0.0164(10) 0.0682(14) -0.0027(10) -0.0712(15) 0.0012(11)
O12 0.0632(14) 0.0181(10) 0.0518(12) -0.0051(9) -0.0362(10) -0.0009(9)
O13 0.0436(13) 0.0636(15) 0.0434(11) -0.0147(10) -0.0037(9) -0.0257(11)
O14 0.0274(10) 0.0217(9) 0.0417(10) 0.0024(8) -0.0129(8) -0.0054(7)
C1 0.0236(13) 0.0159(12) 0.0281(12) 0.0009(10) -0.0077(10) -0.0021(10)
C2 0.0312(15) 0.0199(13) 0.0303(13) 0.0007(10) -0.0126(11) -0.0071(11)
C3 0.0295(14) 0.0217(13) 0.0296(13) 0.0058(11) -0.0149(11) -0.0036(11)
C4 0.0284(14) 0.0156(12) 0.0342(13) 0.0040(11) -0.0090(11) -0.0024(10)
C5 0.0224(13) 0.0175(12) 0.0290(12) 0.0002(10) -0.0065(10) -0.0040(10)
C6 0.0253(13) 0.0182(12) 0.0272(12) -0.0007(10) -0.0102(10) -0.0015(10)
C7 0.0266(14) 0.0147(12) 0.0296(13) -0.0003(10) -0.0083(10) -0.0008(10)
C8 0.0203(13) 0.0176(12) 0.0342(13) -0.0014(11) -0.0047(10) -0.0017(10)
C9 0.0254(13) 0.0170(12) 0.0272(12) 0.0013(10) -0.0082(10) -0.0051(10)
C10 0.0268(14) 0.0194(12) 0.0260(12) -0.0014(10) -0.0116(10) -0.0039(10)
C11 0.0285(14) 0.0190(13) 0.0289(13) 0.0004(10) -0.0098(10) -0.0034(10)
C12 0.0339(15) 0.0170(12) 0.0297(13) -0.0034(10) -0.0117(11) -0.0046(11)
C13 0.0347(15) 0.0240(13) 0.0245(12) 0.0024(11) -0.0142(11) -0.0071(11)
C14 0.0311(14) 0.0178(12) 0.0285(12) 0.0034(10) -0.0111(10) -0.0042(10)
C15 0.0267(14) 0.0216(13) 0.0275(12) -0.0015(10) -0.0086(10) -0.0049(11)
C16 0.0340(15) 0.0210(14) 0.0330(13) -0.0010(11) -0.0167(11) -0.0003(11)
C17 0.0463(18) 0.0303(15) 0.0397(15) -0.0032(13) -0.0151(13) -0.0057(13)
C18 0.0416(17) 0.0371(16) 0.0323(14) -0.0007(12) -0.0147(12) -0.0048(13)
C19 0.0270(14) 0.0422(17) 0.0249(13) -0.0067(12) -0.0049(11) -0.0071(12)
C20 0.0435(17) 0.0296(15) 0.0409(15) -0.0019(12) -0.0120(13) -0.0104(13)
C21 0.0391(17) 0.0362(16) 0.0346(14) 0.0006(12) -0.0156(12) -0.0041(13)
C22 0.0407(17) 0.0353(16) 0.0391(15) 0.0016(13) -0.0126(13) -0.0047(13)
C23 0.0500(19) 0.0374(17) 0.0401(16) 0.0076(13) -0.0158(14) -0.0082(14)
C24 0.0352(16) 0.0385(16) 0.0293(13) -0.0025(12) -0.0070(11) -0.0141(13)
C25 0.0349(16) 0.0315(15) 0.0404(15) -0.0041(12) -0.0025(12) -0.0093(12)
C26 0.0388(17) 0.0502(19) 0.0341(15) -0.0009(14) -0.0110(13) -0.0093(14)
C27 0.053(2) 0.052(2) 0.0396(16) -0.0100(15) -0.0143(14) -0.0241(16)
C28 0.070(2) 0.0326(17) 0.0524(18) -0.0013(15) -0.0172(17) -0.0228(16)
C29 0.061(2) 0.0386(18) 0.0456(17) 0.0056(14) -0.0220(15) -0.0170(15)

_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 O8 2.2683(18) . ?
Cd1 O13 2.274(2) . ?
Cd1 O14 2.2820(19) . ?
Cd1 O2 2.2897(18) . ?
Cd1 O7 2.2983(17) 2_566 ?
Cd1 O1 2.5316(18) . ?
Cd1 O7 2.6469(18) . ?
Cd1 C7 2.743(2) . ?
Cd1 C15 2.801(3) . ?
Cd1 Cd1 3.7951(12) 2_566 ?
N1 O5 1.215(3) . ?
N1 O6 1.221(3) . ?
N1 C3 1.471(3) . ?
N2 O9 1.216(3) . ?
N2 O10 1.219(3) . ?
N2 C13 1.474(3) . ?
N3 C21 1.334(4) . ?
N3 C17 1.336(3) . ?
N3 H3 0.863(10) . ?
O1 C7 1.257(3) . ?
O2 C7 1.249(3) . ?
O3 C8 1.259(3) . ?
O4 C8 1.251(3) . ?
O7 C15 1.257(3) . ?
O7 Cd1 2.2983(17) 2_566 ?
O8 C15 1.252(3) . ?
O11 C16 1.298(3) . ?
O11 H11 0.8500 . ?
O12 C16 1.202(3) . ?
O13 H1W 0.8500 . ?
O13 H2W 0.8500 . ?
O14 H3W 0.8499 . ?
O14 H4W 0.8500 . ?
C1 C6 1.378(3) . ?
C1 C2 1.386(3) . ?
C1 C7 1.504(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.380(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.398(3) . ?
C5 C8 1.512(3) . ?
C6 H6 0.9400 . ?
C9 C14 1.390(3) . ?
C9 C10 1.393(3) . ?
C9 C15 1.505(3) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.392(3) . ?
C11 C16 1.500(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.369(3) . ?
C14 H14 0.9400 . ?
C17 C18 1.351(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.402(4) . ?
C19 C22 1.469(4) . ?
C20 C21 1.368(4) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.297(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.481(4) . ?
C23 H23 0.9400 . ?
C24 C29 1.384(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.371(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.373(4) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?

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
O8 Cd1 O13 88.68(7) . . ?
O8 Cd1 O14 87.73(7) . . ?
O13 Cd1 O14 172.63(7) . . ?
O8 Cd1 O2 136.36(6) . . ?
O13 Cd1 O2 86.40(8) . . ?
O14 Cd1 O2 100.63(7) . . ?
O8 Cd1 O7 132.29(6) . 2_566 ?
O13 Cd1 O7 88.01(8) . 2_566 ?
O14 Cd1 O7 89.65(7) . 2_566 ?
O2 Cd1 O7 90.87(7) . 2_566 ?
O8 Cd1 O1 83.37(6) . . ?
O13 Cd1 O1 94.58(8) . . ?
O14 Cd1 O1 91.40(6) . . ?
O2 Cd1 O1 53.95(6) . . ?
O7 Cd1 O1 144.33(6) 2_566 . ?
O8 Cd1 O7 52.44(6) . . ?
O13 Cd1 O7 90.31(8) . . ?
O14 Cd1 O7 82.40(7) . . ?
O2 Cd1 O7 170.39(6) . . ?
O7 Cd1 O7 79.99(7) 2_566 . ?
O1 Cd1 O7 135.44(6) . . ?
O8 Cd1 C7 109.79(7) . . ?
O13 Cd1 C7 88.74(8) . . ?
O14 Cd1 C7 98.53(7) . . ?
O2 Cd1 C7 26.85(7) . . ?
O7 Cd1 C7 117.70(7) 2_566 . ?
O1 Cd1 C7 27.20(6) . . ?
O7 Cd1 C7 162.23(6) . . ?
O8 Cd1 C15 25.98(6) . . ?
O13 Cd1 C15 90.22(8) . . ?
O14 Cd1 C15 83.74(7) . . ?
O2 Cd1 C15 162.23(6) . . ?
O7 Cd1 C15 106.46(7) 2_566 . ?
O1 Cd1 C15 109.09(6) . . ?
O7 Cd1 C15 26.49(6) . . ?
C7 Cd1 C15 135.76(7) . . ?
O8 Cd1 Cd1 88.99(5) . 2_566 ?
O13 Cd1 Cd1 89.01(6) . 2_566 ?
O14 Cd1 Cd1 84.49(5) . 2_566 ?
O2 Cd1 Cd1 134.17(4) . 2_566 ?
O7 Cd1 Cd1 43.38(5) 2_566 2_566 ?
O1 Cd1 Cd1 171.47(4) . 2_566 ?
O7 Cd1 Cd1 36.61(4) . 2_566 ?
C7 Cd1 Cd1 161.02(5) . 2_566 ?
C15 Cd1 Cd1 63.09(5) . 2_566 ?
O5 N1 O6 123.5(2) . . ?
O5 N1 C3 119.2(2) . . ?
O6 N1 C3 117.3(2) . . ?
O9 N2 O10 123.2(2) . . ?
O9 N2 C13 118.6(2) . . ?
O10 N2 C13 118.2(2) . . ?
C21 N3 C17 121.4(2) . . ?
C21 N3 H3 119.2(18) . . ?
C17 N3 H3 119.4(19) . . ?
C7 O1 Cd1 85.80(13) . . ?
C7 O2 Cd1 97.24(15) . . ?
C15 O7 Cd1 175.77(17) . 2_566 ?
C15 O7 Cd1 83.62(14) . . ?
Cd1 O7 Cd1 100.01(7) 2_566 . ?
C15 O8 Cd1 101.51(14) . . ?
C16 O11 H11 105.9 . . ?
Cd1 O13 H1W 115.9 . . ?
Cd1 O13 H2W 107.5 . . ?
H1W O13 H2W 104.5 . . ?
Cd1 O14 H3W 119.6 . . ?
Cd1 O14 H4W 113.2 . . ?
H3W O14 H4W 100.3 . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 C7 119.9(2) . . ?
C2 C1 C7 120.3(2) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 N1 119.1(2) . . ?
C2 C3 N1 118.1(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 C8 120.2(2) . . ?
C6 C5 C8 121.1(2) . . ?
C1 C6 C5 121.6(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O2 C7 O1 122.5(2) . . ?
O2 C7 C1 118.0(2) . . ?
O1 C7 C1 119.5(2) . . ?
O2 C7 Cd1 55.91(12) . . ?
O1 C7 Cd1 67.00(12) . . ?
C1 C7 Cd1 171.48(18) . . ?
O4 C8 O3 123.5(2) . . ?
O4 C8 C5 118.3(2) . . ?
O3 C8 C5 118.1(2) . . ?
C14 C9 C10 119.4(2) . . ?
C14 C9 C15 118.2(2) . . ?
C10 C9 C15 122.4(2) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 C16 122.2(2) . . ?
C12 C11 C16 117.2(2) . . ?
C13 C12 C11 117.8(2) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C14 C13 C12 122.8(2) . . ?
C14 C13 N2 118.8(2) . . ?
C12 C13 N2 118.3(2) . . ?
C13 C14 C9 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
O8 C15 O7 122.3(2) . . ?
O8 C15 C9 117.7(2) . . ?
O7 C15 C9 120.0(2) . . ?
O8 C15 Cd1 52.51(12) . . ?
O7 C15 Cd1 69.89(13) . . ?
C9 C15 Cd1 169.22(16) . . ?
O12 C16 O11 123.8(2) . . ?
O12 C16 C11 123.4(2) . . ?
O11 C16 C11 112.8(2) . . ?
N3 C17 C18 120.6(3) . . ?
N3 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 117.0(2) . . ?
C18 C19 C22 118.3(2) . . ?
C20 C19 C22 124.7(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N3 C21 C20 119.9(2) . . ?
N3 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C19 125.7(3) . . ?
C23 C22 H22 117.2 . . ?
C19 C22 H22 117.2 . . ?
C22 C23 C24 126.1(3) . . ?
C22 C23 H23 117.0 . . ?
C24 C23 H23 117.0 . . ?
C29 C24 C25 117.7(3) . . ?
C29 C24 C23 118.3(2) . . ?
C25 C24 C23 123.9(3) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 121.3(3) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O1 0.863(10) 1.878(12) 2.725(3) 167(3) .
O11 H11 O3 0.85 1.78 2.598(3) 160.3 2_566
O13 H1W O3 0.85 1.89 2.679(3) 154.0 2_556
O13 H2W O12 0.85 2.21 3.021(3) 160.4 1_545
O14 H3W O4 0.85 1.88 2.719(2) 170.0 2_656
O14 H4W O4 0.85 1.94 2.782(2) 172.2 1_565

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.074

#===END


_database_code_depnum_ccdc_archive 'CCDC 860516'