# 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_3-rcx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Cd Cl2 N2 O5'
_chemical_formula_sum            'C18 H20 Cd Cl2 N2 O5'
_chemical_formula_weight         527.66

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'
Cl Cl 0.1484 0.1585 '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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   15.971(4)
_cell_length_b                   16.246(3)
_cell_length_c                   16.318(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.582(14)
_cell_angle_gamma                90.00
_cell_volume                     4115.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2055
_cell_measurement_theta_min      2.0363
_cell_measurement_theta_max      27.4025

_exptl_crystal_description       Bulk
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_T_max  1.0000
_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  'Mercury2 '
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15672
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.44
_reflns_number_total             4675
_reflns_number_gt                4000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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. 
;

_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^)+(0.0684P)^2^+7.3133P] 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         4675
_refine_ls_number_parameters     254
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.892042(17) 0.014934(16) 0.284873(16) 0.04608(12) Uani 1 1 d . . .
Cl1 Cl 0.72676(7) 0.01905(8) 0.22432(7) 0.0661(3) Uani 1 1 d . . .
Cl2 Cl 1.06540(7) 0.00240(8) 0.35351(6) 0.0640(3) Uani 1 1 d . . .
O1 O 0.8935(2) 0.15779(18) 0.31126(19) 0.0699(9) Uani 1 1 d . . .
O2 O 0.88244(18) 0.07656(15) 0.41626(17) 0.0529(6) Uani 1 1 d . . .
O1WA O 0.9136(5) 0.7571(5) 0.6697(5) 0.093(2) Uiso 0.50 1 d P A 2
O1WB O 0.9705(11) 0.7412(11) 0.7142(10) 0.096(5) Uiso 0.25 1 d P . 1
O1WC O 1.0000 0.2268(12) 0.7500 0.153(6) Uiso 0.50 2 d SP . .
O2WA O 0.9015(17) 0.5960(11) 0.7138(13) 0.159(8) Uiso 0.49(3) 1 d P B 2
O2WB O 0.9509(14) 0.5820(9) 0.7475(12) 0.142(7) Uiso 0.51(3) 1 d P . 1
O3WA O 1.0375(13) 0.455(2) 0.6982(15) 0.140(10) Uiso 0.31(2) 1 d P C 2
O3WB O 1.0387(5) 0.3974(7) 0.6783(5) 0.123(4) Uiso 0.69(2) 1 d P C 1
N1 N 0.8760(2) 0.88814(18) 0.3462(2) 0.0510(7) Uani 1 1 d . . .
N2 N 0.8315(2) 0.51136(17) 0.54204(19) 0.0455(7) Uani 1 1 d D . .
C1 C 0.9168(2) 0.8742(2) 0.4257(3) 0.0513(8) Uani 1 1 d . . .
H1 H 0.9529 0.9147 0.4550 0.062 Uiso 1 1 calc R . .
C2 C 0.9071(2) 0.8012(2) 0.4666(2) 0.0492(8) Uani 1 1 d . . .
H2 H 0.9365 0.7932 0.5224 0.059 Uiso 1 1 calc R . .
C3 C 0.8534(2) 0.7401(2) 0.4239(3) 0.0471(8) Uani 1 1 d . . .
C4 C 0.8093(3) 0.7555(3) 0.3412(3) 0.0634(11) Uani 1 1 d . . .
H3 H 0.7715 0.7169 0.3108 0.076 Uiso 1 1 calc R . .
C5 C 0.8234(3) 0.8302(3) 0.3054(3) 0.0626(10) Uani 1 1 d . . .
H4 H 0.7946 0.8403 0.2498 0.075 Uiso 1 1 calc R . .
C6 C 0.8442(2) 0.6602(2) 0.4653(2) 0.0457(8) Uani 1 1 d D . .
C7 C 0.9165(2) 0.6215(2) 0.5131(2) 0.0595(10) Uani 1 1 d D . .
H5 H 0.9703 0.6461 0.5196 0.071 Uiso 1 1 calc R . .
C8 C 0.9097(2) 0.5472(2) 0.5508(2) 0.0564(9) Uani 1 1 d D . .
H6 H 0.9588 0.5215 0.5825 0.068 Uiso 1 1 calc R . .
C9 C 0.7604(2) 0.5471(2) 0.4965(2) 0.0479(8) Uani 1 1 d D . .
H7 H 0.7072 0.5216 0.4912 0.057 Uiso 1 1 calc R . .
C10 C 0.7654(2) 0.6213(2) 0.4574(2) 0.0509(8) Uani 1 1 d D . .
H8 H 0.7156 0.6455 0.4255 0.061 Uiso 1 1 calc R . .
C11 C 0.8259(3) 0.4298(2) 0.5824(3) 0.0526(9) Uani 1 1 d . . .
H10 H 0.7688 0.4234 0.5925 0.063 Uiso 1 1 calc R . .
H9 H 0.8671 0.4281 0.6365 0.063 Uiso 1 1 calc R . .
C12 C 0.8435(2) 0.3587(2) 0.5288(2) 0.0396(7) Uani 1 1 d . . .
C13 C 0.8589(2) 0.2817(2) 0.5662(2) 0.0455(7) Uani 1 1 d . . .
H11 H 0.8611 0.2763 0.6234 0.055 Uiso 1 1 calc R . .
C14 C 0.8710(2) 0.2132(2) 0.5207(2) 0.0451(7) Uani 1 1 d . . .
H12 H 0.8797 0.1620 0.5468 0.054 Uiso 1 1 calc R . .
C15 C 0.8703(2) 0.2209(2) 0.4359(2) 0.0398(7) Uani 1 1 d . . .
C16 C 0.8572(2) 0.2982(2) 0.3982(2) 0.0423(7) Uani 1 1 d . . .
H13 H 0.8584 0.3041 0.3418 0.051 Uiso 1 1 calc R . .
C17 C 0.8426(2) 0.3665(2) 0.4435(2) 0.0435(7) Uani 1 1 d . . .
H14 H 0.8322 0.4175 0.4172 0.052 Uiso 1 1 calc R . .
C18 C 0.8831(2) 0.1469(2) 0.3854(2) 0.0469(8) 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 0.05625(19) 0.03735(17) 0.04701(19) -0.00425(10) 0.01687(13) 0.00238(10)
Cl1 0.0581(6) 0.0825(8) 0.0572(6) -0.0079(5) 0.0126(5) 0.0147(5)
Cl2 0.0476(5) 0.1023(8) 0.0410(5) 0.0123(5) 0.0084(4) -0.0083(5)
O1 0.117(3) 0.0426(15) 0.0595(17) -0.0044(13) 0.0409(17) 0.0068(15)
O2 0.0664(16) 0.0362(12) 0.0567(15) -0.0029(11) 0.0155(12) 0.0034(11)
N1 0.0528(17) 0.0388(15) 0.0595(19) -0.0031(14) 0.0096(14) -0.0020(13)
N2 0.0494(16) 0.0356(14) 0.0545(18) -0.0091(12) 0.0184(14) -0.0035(12)
C1 0.0496(19) 0.0409(18) 0.062(2) -0.0042(16) 0.0109(17) -0.0091(15)
C2 0.0444(18) 0.0436(18) 0.057(2) -0.0008(16) 0.0080(15) -0.0053(15)
C3 0.0426(17) 0.0342(16) 0.065(2) -0.0038(15) 0.0129(16) 0.0009(13)
C4 0.068(3) 0.043(2) 0.071(3) -0.0076(19) 0.001(2) -0.0111(18)
C5 0.069(3) 0.047(2) 0.061(2) -0.0041(19) -0.0050(19) -0.0065(19)
C6 0.0410(17) 0.0353(16) 0.061(2) -0.0072(15) 0.0122(15) -0.0016(13)
C7 0.0386(18) 0.047(2) 0.091(3) 0.003(2) 0.0099(18) -0.0049(15)
C8 0.0446(19) 0.0459(19) 0.075(3) 0.0021(19) 0.0071(17) 0.0010(16)
C9 0.0423(17) 0.0432(18) 0.060(2) -0.0134(16) 0.0164(15) -0.0091(14)
C10 0.0374(17) 0.0463(19) 0.068(2) -0.0073(17) 0.0096(16) -0.0007(14)
C11 0.068(2) 0.0414(18) 0.056(2) -0.0037(16) 0.0289(18) -0.0022(17)
C12 0.0389(16) 0.0362(15) 0.0452(18) -0.0054(13) 0.0127(13) -0.0025(12)
C13 0.0517(19) 0.0451(18) 0.0409(17) 0.0017(14) 0.0134(14) -0.0014(15)
C14 0.0487(18) 0.0388(17) 0.0476(19) 0.0034(14) 0.0109(15) 0.0036(14)
C15 0.0377(15) 0.0338(15) 0.0465(18) -0.0026(13) 0.0070(13) 0.0002(12)
C16 0.0467(17) 0.0415(17) 0.0393(16) -0.0013(14) 0.0111(13) 0.0009(14)
C17 0.0524(19) 0.0331(15) 0.0467(18) 0.0003(14) 0.0148(15) 0.0011(13)
C18 0.0473(18) 0.0393(17) 0.054(2) -0.0075(15) 0.0120(15) 0.0002(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 2.330(3) 1_545 ?
Cd1 O1 2.360(3) . ?
Cd1 O2 2.404(3) . ?
Cd1 Cl2 2.5147(12) 2_755 ?
Cd1 Cl1 2.5931(13) . ?
Cd1 C18 2.724(3) . ?
Cd1 Cl2 2.7396(13) . ?
Cl2 Cd1 2.5147(12) 2_755 ?
O1 C18 1.272(5) . ?
O2 C18 1.250(5) . ?
O1WB O1WB 1.32(3) 2_756 ?
O2WB O2WB 1.55(4) 2_756 ?
N1 C1 1.328(5) . ?
N1 C5 1.331(5) . ?
N1 Cd1 2.330(3) 1_565 ?
N2 C9 1.335(5) . ?
N2 C8 1.355(5) . ?
N2 C11 1.493(5) . ?
C1 C2 1.387(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.390(6) . ?
C3 C6 1.486(5) . ?
C4 C5 1.388(6) . ?
C6 C7 1.384(5) . ?
C6 C10 1.387(5) . ?
C7 C8 1.370(6) . ?
C9 C10 1.375(6) . ?
C11 C12 1.514(5) . ?
C12 C13 1.388(5) . ?
C12 C17 1.394(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.393(5) . ?
C15 C18 1.498(5) . ?
C16 C17 1.383(5) . ?

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 O1 142.06(11) 1_545 . ?
N1 Cd1 O2 87.08(10) 1_545 . ?
O1 Cd1 O2 55.08(9) . . ?
N1 Cd1 Cl2 113.20(9) 1_545 2_755 ?
O1 Cd1 Cl2 104.49(8) . 2_755 ?
O2 Cd1 Cl2 157.23(7) . 2_755 ?
N1 Cd1 Cl1 88.95(8) 1_545 . ?
O1 Cd1 Cl1 90.57(9) . . ?
O2 Cd1 Cl1 93.25(7) . . ?
Cl2 Cd1 Cl1 97.21(4) 2_755 . ?
N1 Cd1 C18 114.26(12) 1_545 . ?
O1 Cd1 C18 27.82(11) . . ?
O2 Cd1 C18 27.31(10) . . ?
Cl2 Cd1 C18 131.92(9) 2_755 . ?
Cl1 Cd1 C18 90.95(8) . . ?
N1 Cd1 Cl2 87.78(8) 1_545 . ?
O1 Cd1 Cl2 91.86(9) . . ?
O2 Cd1 Cl2 86.35(7) . . ?
Cl2 Cd1 Cl2 84.30(4) 2_755 . ?
Cl1 Cd1 Cl2 176.72(4) . . ?
C18 Cd1 Cl2 90.18(8) . . ?
Cd1 Cl2 Cd1 95.00(4) 2_755 . ?
C18 O1 Cd1 92.2(2) . . ?
C18 O2 Cd1 90.8(2) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Cd1 119.5(2) . 1_565 ?
C5 N1 Cd1 122.1(3) . 1_565 ?
C9 N2 C8 121.0(3) . . ?
C9 N2 C11 120.0(3) . . ?
C8 N2 C11 119.0(3) . . ?
N1 C1 C2 122.1(3) . . ?
C3 C2 C1 119.7(4) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C6 120.8(3) . . ?
C4 C3 C6 121.1(3) . . ?
C5 C4 C3 118.1(4) . . ?
N1 C5 C4 123.6(4) . . ?
C7 C6 C10 117.7(3) . . ?
C7 C6 C3 119.6(3) . . ?
C10 C6 C3 122.7(3) . . ?
C8 C7 C6 120.6(3) . . ?
N2 C8 C7 119.9(4) . . ?
N2 C9 C10 120.3(3) . . ?
C9 C10 C6 120.5(3) . . ?
N2 C11 C12 112.6(3) . . ?
C13 C12 C17 118.7(3) . . ?
C13 C12 C11 118.1(3) . . ?
C17 C12 C11 123.2(3) . . ?
C14 C13 C12 121.7(3) . . ?
C13 C14 C15 119.7(3) . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 C18 120.4(3) . . ?
C16 C15 C18 120.5(3) . . ?
C17 C16 C15 121.0(3) . . ?
C16 C17 C12 119.8(3) . . ?
O2 C18 O1 121.7(3) . . ?
O2 C18 C15 119.8(3) . . ?
O1 C18 C15 118.5(3) . . ?
O2 C18 Cd1 61.93(19) . . ?
O1 C18 Cd1 59.95(19) . . ?
C15 C18 Cd1 174.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 968305'
#######################################################################
#
#                 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_1-rcx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cd N2 O9'
_chemical_formula_sum            'C26 H24 Cd N2 O9'
_chemical_formula_weight         620.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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

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

_cell_length_a                   9.1906(7)
_cell_length_b                   11.3629(6)
_cell_length_c                   13.6819(11)
_cell_angle_alpha                113.600(6)
_cell_angle_beta                 105.419(7)
_cell_angle_gamma                91.254(6)
_cell_volume                     1248.81(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4444
_cell_measurement_theta_min      3.6924
_cell_measurement_theta_max      74.8715

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    7.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w 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            7690
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         68.22
_reflns_number_total             4560
_reflns_number_gt                4005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)'
_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. 
;

_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^)+(0.0791P)^2^+4.8449P] 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         4560
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_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 0.65690(5) 0.77975(4) 0.27176(4) 0.04669(18) Uani 1 1 d . . .
O1 O 0.5451(7) 0.9070(6) 0.1651(6) 0.0793(17) Uani 1 1 d . D .
O2 O 0.4159(6) 0.8427(6) 0.2527(6) 0.0801(18) Uani 1 1 d . D .
O3 O 0.8854(6) 0.7515(5) 0.2236(4) 0.0645(14) Uani 1 1 d . D .
O4 O 0.6781(6) 0.6201(6) 0.1042(5) 0.0698(15) Uani 1 1 d . D .
O5 O 0.5820(13) 0.6013(8) 0.2975(7) 0.131(4) Uani 1 1 d . D .
O6 O 0.6743(11) 0.7583(9) 0.4535(8) 0.128(3) Uani 1 1 d . D .
O1WA O 0.708(2) 1.1419(19) 0.2138(15) 0.114(6) Uiso 0.61(4) 1 d P A 2
O1WB O 0.6611(19) 1.1811(16) 0.1881(13) 0.060(6) Uiso 0.39(4) 1 d P A 1
O2W O 0.427(2) 0.7621(18) -0.0682(15) 0.241(7) Uiso 1 1 d . B 1
O3WA O 0.4218(19) 0.4254(17) 0.1162(13) 0.113(7) Uiso 0.57(2) 1 d P C 1
O3WB O 0.482(2) 0.3460(19) 0.1065(15) 0.093(7) Uiso 0.43(2) 1 d P C 2
N1 N 0.2320(7) 2.0132(5) 0.5915(5) 0.0513(13) Uani 1 1 d . . 2
N2 N 0.0161(6) 1.3599(5) 0.2036(5) 0.0486(12) Uani 1 1 d . D 2
C1 C 0.2994(11) 1.9563(8) 0.5139(9) 0.085(3) Uani 1 1 d . D 2
H1 H 0.3807 2.0064 0.5108 0.102 Uiso 1 1 calc R D 2
C2 C 0.2583(10) 1.8288(8) 0.4375(8) 0.076(3) Uani 1 1 d . D 2
H2 H 0.3095 1.7933 0.3825 0.092 Uiso 1 1 calc R D 2
C3 C 0.1436(7) 1.7531(6) 0.4408(6) 0.0459(14) Uani 1 1 d . D 2
C4 C 0.0685(10) 1.8136(8) 0.5181(7) 0.069(2) Uani 1 1 d . D 2
H3 H -0.0149 1.7664 0.5218 0.083 Uiso 1 1 calc R D 2
C5 C 0.1146(10) 1.9425(7) 0.5901(7) 0.065(2) Uani 1 1 d . D 2
H4 H 0.0593 1.9828 0.6413 0.078 Uiso 1 1 calc R D 2
C6 C 0.0998(7) 1.6151(6) 0.3602(6) 0.0465(14) Uani 1 1 d . D 2
C7 C 0.1883(8) 1.5539(7) 0.2921(6) 0.0537(16) Uani 1 1 d . D 2
H5 H 0.2806 1.6004 0.2994 0.064 Uiso 1 1 calc R D 2
C8 C 0.1450(8) 1.4281(7) 0.2148(6) 0.0557(17) Uani 1 1 d . D 2
H6 H 0.2068 1.3884 0.1685 0.067 Uiso 1 1 calc R D 2
C9 C -0.0709(9) 1.4148(8) 0.2689(8) 0.069(2) Uani 1 1 d . D 2
H7 H -0.1616 1.3654 0.2609 0.083 Uiso 1 1 calc R D 2
C10 C -0.0319(9) 1.5414(7) 0.3475(8) 0.071(2) Uani 1 1 d . D 2
H8 H -0.0953 1.5785 0.3933 0.085 Uiso 1 1 calc R D 2
C11 C -0.0287(8) 1.2234(7) 0.1149(7) 0.0591(18) Uani 1 1 d . D 2
H10 H -0.1272 1.1866 0.1153 0.071 Uiso 1 1 calc R D 2
H9 H -0.0431 1.2240 0.0408 0.071 Uiso 1 1 calc R D 2
C12 C 0.0885(8) 1.1395(6) 0.1327(6) 0.0502(15) Uani 1 1 d . D 2
C13 C 0.1977(9) 1.1126(7) 0.0774(7) 0.0604(18) Uani 1 1 d . D 2
H11 H 0.1978 1.1474 0.0248 0.072 Uiso 1 1 calc R D 2
C14 C 0.3055(8) 1.0371(7) 0.0963(7) 0.0567(17) Uani 1 1 d . D 2
H12 H 0.3790 1.0202 0.0567 0.068 Uiso 1 1 calc R D 2
C15 C 0.3091(8) 0.9853(6) 0.1718(7) 0.0543(17) Uani 1 1 d . D 2
C16 C 0.1989(9) 1.0094(7) 0.2283(7) 0.0632(19) Uani 1 1 d . D 2
H13 H 0.1982 0.9731 0.2798 0.076 Uiso 1 1 calc R D 2
C17 C 0.0905(9) 1.0868(7) 0.2084(7) 0.0636(19) Uani 1 1 d . D 2
H14 H 0.0164 1.1039 0.2474 0.076 Uiso 1 1 calc R D 2
C18 C 0.4321(9) 0.9068(7) 0.1968(7) 0.0590(18) Uani 1 1 d . D 2
C19 C 0.8180(9) 0.6548(7) 0.1338(6) 0.0524(16) Uani 1 1 d . D 2
C20 C 0.9125(8) 0.5759(6) 0.0634(5) 0.0471(14) Uani 1 1 d . D 2
C21 C 1.0603(8) 0.6239(6) 0.0793(6) 0.0501(15) Uani 1 1 d . . 2
H15 H 1.1028 0.7092 0.1344 0.060 Uiso 1 1 calc R . 2
C22 C 0.8524(8) 0.4506(6) -0.0160(6) 0.0514(15) Uani 1 1 d . . 2
H16 H 0.7514 0.4157 -0.0271 0.062 Uiso 1 1 calc R . 2
C23 C 0.6077(9) 0.6464(9) 0.3970(9) 0.068(2) Uani 1 1 d . D 2
C24 C 0.5555(8) 0.5712(7) 0.4516(7) 0.0546(16) Uani 1 1 d . D 2
C25 C 0.5159(11) 0.4378(8) 0.3954(7) 0.067(2) Uani 1 1 d . . 2
H17 H 0.5271 0.3941 0.3229 0.080 Uiso 1 1 calc R . 2
C26 C 0.5400(10) 0.6330(8) 0.5566(7) 0.068(2) Uani 1 1 d . . 2
H18 H 0.5676 0.7244 0.5965 0.082 Uiso 1 1 calc R . 2

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 0.0519(3) 0.0412(3) 0.0529(3) 0.0178(2) 0.0281(2) 0.00824(18)
O1 0.062(3) 0.094(4) 0.091(4) 0.037(4) 0.038(3) 0.036(3)
O2 0.051(3) 0.059(3) 0.127(6) 0.035(4) 0.027(3) 0.012(2)
O3 0.062(3) 0.062(3) 0.050(3) 0.002(2) 0.022(2) 0.016(2)
O4 0.058(3) 0.075(3) 0.063(3) 0.007(3) 0.032(3) 0.007(3)
O5 0.251(12) 0.095(5) 0.118(6) 0.075(5) 0.118(7) 0.044(6)
O6 0.151(8) 0.117(6) 0.134(7) 0.079(6) 0.033(6) -0.040(6)
N1 0.059(3) 0.043(3) 0.053(3) 0.015(2) 0.028(3) 0.002(2)
N2 0.047(3) 0.037(3) 0.056(3) 0.016(2) 0.012(3) 0.002(2)
C1 0.092(6) 0.048(4) 0.107(7) 0.001(4) 0.068(6) -0.014(4)
C2 0.082(6) 0.055(4) 0.090(6) 0.006(4) 0.061(5) -0.002(4)
C3 0.046(3) 0.039(3) 0.048(3) 0.015(3) 0.013(3) -0.001(3)
C4 0.071(5) 0.060(4) 0.072(5) 0.012(4) 0.043(4) -0.008(4)
C5 0.072(5) 0.055(4) 0.067(5) 0.013(4) 0.041(4) -0.001(4)
C6 0.043(3) 0.045(3) 0.049(4) 0.019(3) 0.011(3) 0.005(3)
C7 0.044(3) 0.048(4) 0.059(4) 0.013(3) 0.016(3) -0.002(3)
C8 0.050(4) 0.052(4) 0.061(4) 0.016(3) 0.022(3) 0.003(3)
C9 0.051(4) 0.057(4) 0.102(7) 0.025(4) 0.039(4) 0.005(3)
C10 0.063(5) 0.043(4) 0.097(6) 0.007(4) 0.047(5) 0.001(3)
C11 0.049(4) 0.047(4) 0.069(5) 0.018(3) 0.010(3) 0.001(3)
C12 0.055(4) 0.035(3) 0.057(4) 0.014(3) 0.019(3) -0.001(3)
C13 0.067(5) 0.048(4) 0.069(5) 0.022(4) 0.028(4) 0.006(3)
C14 0.055(4) 0.051(4) 0.068(5) 0.023(3) 0.028(4) 0.005(3)
C15 0.044(3) 0.035(3) 0.070(5) 0.008(3) 0.018(3) 0.006(3)
C16 0.063(4) 0.057(4) 0.077(5) 0.029(4) 0.030(4) 0.012(3)
C17 0.067(5) 0.058(4) 0.077(5) 0.028(4) 0.039(4) 0.023(4)
C18 0.057(4) 0.038(3) 0.068(5) 0.013(3) 0.010(4) 0.005(3)
C19 0.072(5) 0.046(3) 0.050(4) 0.020(3) 0.034(4) 0.021(3)
C20 0.055(4) 0.041(3) 0.046(3) 0.014(3) 0.023(3) 0.011(3)
C21 0.064(4) 0.041(3) 0.044(3) 0.013(3) 0.023(3) 0.008(3)
C22 0.057(4) 0.046(3) 0.050(4) 0.014(3) 0.024(3) 0.005(3)
C23 0.054(4) 0.071(5) 0.111(7) 0.061(5) 0.039(5) 0.018(4)
C24 0.048(4) 0.064(4) 0.067(4) 0.038(4) 0.024(3) 0.007(3)
C25 0.098(6) 0.055(4) 0.064(5) 0.032(4) 0.040(5) 0.016(4)
C26 0.090(6) 0.050(4) 0.067(5) 0.027(4) 0.024(4) 0.001(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 2.313(7) . ?
Cd1 O2 2.323(5) . ?
Cd1 N1 2.331(5) 2_686 ?
Cd1 O4 2.347(5) . ?
Cd1 O3 2.354(5) . ?
Cd1 O1 2.496(7) . ?
Cd1 O6 2.558(8) . ?
Cd1 C19 2.684(6) . ?
Cd1 C18 2.756(8) . ?
O1 C18 1.227(10) . ?
O2 C18 1.281(10) . ?
O3 C19 1.259(9) . ?
O4 C19 1.243(9) . ?
O5 C23 1.199(12) . ?
O6 C23 1.231(12) . ?
N1 C1 1.321(9) . ?
N1 C5 1.322(9) . ?
N1 Cd1 2.331(5) 2_686 ?
N2 C9 1.336(9) . ?
N2 C8 1.339(9) . ?
N2 C11 1.499(8) . ?
C1 C2 1.375(11) . ?
C2 C3 1.368(10) . ?
C3 C4 1.376(10) . ?
C3 C6 1.480(9) . ?
C4 C5 1.375(10) . ?
C6 C7 1.386(9) . ?
C6 C10 1.387(10) . ?
C7 C8 1.364(10) . ?
C9 C10 1.374(10) . ?
C11 C12 1.489(10) . ?
C12 C13 1.380(10) . ?
C12 C17 1.386(11) . ?
C13 C14 1.365(11) . ?
C14 C15 1.373(11) . ?
C15 C16 1.399(10) . ?
C15 C18 1.507(10) . ?
C16 C17 1.387(11) . ?
C19 C20 1.508(8) . ?
C20 C21 1.380(10) . ?
C20 C22 1.386(9) . ?
C21 C22 1.387(9) 2_765 ?
C22 C21 1.387(9) 2_765 ?
C23 C24 1.485(10) . ?
C24 C26 1.371(11) . ?
C24 C25 1.383(11) . ?
C25 C26 1.388(11) 2_666 ?
C26 C25 1.388(11) 2_666 ?

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 O2 92.7(3) . . ?
O5 Cd1 N1 127.8(3) . 2_686 ?
O2 Cd1 N1 90.9(2) . 2_686 ?
O5 Cd1 O4 82.8(2) . . ?
O2 Cd1 O4 112.6(2) . . ?
N1 Cd1 O4 141.55(19) 2_686 . ?
O5 Cd1 O3 108.7(3) . . ?
O2 Cd1 O3 152.4(2) . . ?
N1 Cd1 O3 89.47(18) 2_686 . ?
O4 Cd1 O3 55.52(18) . . ?
O5 Cd1 O1 138.5(3) . . ?
O2 Cd1 O1 53.9(2) . . ?
N1 Cd1 O1 81.7(2) 2_686 . ?
O4 Cd1 O1 88.1(2) . . ?
O3 Cd1 O1 98.87(19) . . ?
O5 Cd1 O6 50.6(3) . . ?
O2 Cd1 O6 94.4(3) . . ?
N1 Cd1 O6 77.2(2) 2_686 . ?
O4 Cd1 O6 127.7(3) . . ?
O3 Cd1 O6 112.6(3) . . ?
O1 Cd1 O6 141.5(3) . . ?
O5 Cd1 C19 95.3(3) . . ?
O2 Cd1 C19 136.4(3) . . ?
N1 Cd1 C19 116.4(2) 2_686 . ?
O4 Cd1 C19 27.6(2) . . ?
O3 Cd1 C19 28.0(2) . . ?
O1 Cd1 C19 94.9(2) . . ?
O6 Cd1 C19 123.3(3) . . ?
O5 Cd1 C18 117.8(3) . . ?
O2 Cd1 C18 27.6(2) . . ?
N1 Cd1 C18 84.3(2) 2_686 . ?
O4 Cd1 C18 102.4(2) . . ?
O3 Cd1 C18 125.3(2) . . ?
O1 Cd1 C18 26.4(2) . . ?
O6 Cd1 C18 118.6(3) . . ?
C19 Cd1 C18 117.4(2) . . ?
C18 O1 Cd1 88.7(5) . . ?
C18 O2 Cd1 95.4(5) . . ?
C19 O3 Cd1 90.7(4) . . ?
C19 O4 Cd1 91.5(4) . . ?
C23 O5 Cd1 101.5(6) . . ?
C23 O6 Cd1 88.5(7) . . ?
C1 N1 C5 116.5(6) . . ?
C1 N1 Cd1 117.6(5) . 2_686 ?
C5 N1 Cd1 125.6(5) . 2_686 ?
C9 N2 C8 120.0(6) . . ?
C9 N2 C11 121.5(6) . . ?
C8 N2 C11 118.5(6) . . ?
N1 C1 C2 123.7(7) . . ?
C3 C2 C1 119.8(7) . . ?
C2 C3 C4 116.6(6) . . ?
C2 C3 C6 120.4(6) . . ?
C4 C3 C6 122.9(6) . . ?
C5 C4 C3 119.8(7) . . ?
N1 C5 C4 123.3(7) . . ?
C7 C6 C10 116.8(6) . . ?
C7 C6 C3 121.1(6) . . ?
C10 C6 C3 122.1(6) . . ?
C8 C7 C6 121.1(6) . . ?
N2 C8 C7 120.7(6) . . ?
N2 C9 C10 121.3(7) . . ?
C9 C10 C6 120.1(7) . . ?
C12 C11 N2 111.8(6) . . ?
C13 C12 C17 117.9(7) . . ?
C13 C12 C11 122.7(7) . . ?
C17 C12 C11 119.4(7) . . ?
C14 C13 C12 121.7(8) . . ?
C13 C14 C15 120.8(7) . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 C18 121.0(7) . . ?
C16 C15 C18 120.0(8) . . ?
C17 C16 C15 119.5(8) . . ?
C12 C17 C16 121.2(7) . . ?
O1 C18 O2 121.7(7) . . ?
O1 C18 C15 120.1(8) . . ?
O2 C18 C15 118.2(7) . . ?
O1 C18 Cd1 64.9(4) . . ?
O2 C18 Cd1 57.1(4) . . ?
C15 C18 Cd1 172.3(6) . . ?
O4 C19 O3 122.1(6) . . ?
O4 C19 C20 119.5(6) . . ?
O3 C19 C20 118.3(7) . . ?
O4 C19 Cd1 60.9(3) . . ?
O3 C19 Cd1 61.3(3) . . ?
C20 C19 Cd1 173.8(5) . . ?
C21 C20 C22 119.1(6) . . ?
C21 C20 C19 121.4(6) . . ?
C22 C20 C19 119.5(6) . . ?
C20 C21 C22 121.0(6) . 2_765 ?
C20 C22 C21 119.9(7) . 2_765 ?
O5 C23 O6 118.9(8) . . ?
O5 C23 C24 120.9(9) . . ?
O6 C23 C24 120.1(9) . . ?
C26 C24 C25 119.0(7) . . ?
C26 C24 C23 120.6(7) . . ?
C25 C24 C23 120.3(7) . . ?
C24 C25 C26 120.9(7) . 2_666 ?
C24 C26 C25 120.1(7) . 2_666 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 968306'
#######################################################################
#
#                 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-rcx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H100 Cd3 Cl2 N8 O34'
_chemical_formula_sum            'C88 H100 Cd3 Cl2 N8 O34'
_chemical_formula_weight         2221.86

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'
Cl Cl 0.1484 0.1585 '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   pbcn

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

_cell_length_a                   18.433(3)
_cell_length_b                   17.712(3)
_cell_length_c                   30.096(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9826(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20561
_cell_measurement_theta_min      2.3970
_cell_measurement_theta_max      27.4680

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4536
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9004
_exptl_absorpt_correction_T_max  1.0000
_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  'Saturn70 '
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69750
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.45
_reflns_number_total             11127
_reflns_number_gt                9731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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. 
;

_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^)+(0.1335P)^2^+10.4581P] 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         11127
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.0000 0.32486(2) 0.2500 0.04561(15) Uani 1 2 d S . .
Cd2 Cd -0.01247(2) 0.817375(17) 0.504038(11) 0.04961(14) Uani 1 1 d . . .
Cl1 Cl -0.13637(12) 0.86090(17) 0.51521(9) 0.1413(10) Uani 1 1 d . . .
O1 O 0.0083(4) -0.1930(3) 0.2858(2) 0.131(3) Uani 1 1 d . . .
O2 O 0.0431(2) 0.2018(2) 0.27441(13) 0.0768(10) Uani 1 1 d . . .
O3 O 0.0834(2) 0.5689(3) 0.72150(11) 0.0811(11) Uani 1 1 d . . .
O4 O 0.1088(3) 0.6841(2) 0.69984(13) 0.0857(12) Uani 1 1 d . . .
O5 O -0.0514(3) 0.6954(2) 0.4763(2) 0.1005(15) Uani 1 1 d . . .
O6 O 0.0313(3) 0.6994(2) 0.52662(14) 0.0861(12) Uani 1 1 d . . .
O7 O 0.0747(4) 1.0795(3) 0.97367(17) 0.1183(19) Uani 1 1 d . . .
O8 O 0.0410(4) 1.1787(3) 0.93740(17) 0.124(2) Uani 1 1 d . . .
O1W O 0.1844(5) 0.2809(6) 0.0098(3) 0.185(3) Uani 1 1 d . . .
O2W O 0.3095(7) 0.2176(5) 0.0724(4) 0.245(6) Uani 1 1 d . . .
O3WA O 0.3364(9) 0.2174(10) 0.1657(6) 0.173(6) Uiso 0.50 1 d P . .
O3WB O -0.2464(9) 0.8110(6) 0.5855(6) 0.158(6) Uani 0.50 1 d P . .
O4W O 0.2382(6) 0.2719(4) 0.2435(3) 0.184(4) Uani 1 1 d . . .
O5W O 0.0599(4) 0.8360(3) 0.13575(19) 0.1176(17) Uani 1 1 d . . .
O6W O 0.1023(8) 0.5814(6) 0.2449(3) 0.239(6) Uani 1 1 d . . .
O7W O 0.0809(9) 0.6590(4) 0.4018(4) 0.299(9) Uani 1 1 d . . .
O8WA O 0.0000 0.6833(10) 0.2500 0.114(6) Uiso 0.50 2 d SP . .
O8WB O 0.0182(14) 0.6579(14) 0.3117(8) 0.111(6) Uiso 0.25 1 d P . .
O8WC O 0.0751(8) 0.6748(7) 0.3098(5) 0.133(4) Uiso 0.50 1 d P . .
O9WA O 0.2744(9) 0.8272(8) 0.8307(5) 0.156(5) Uiso 0.50 1 d P . .
O9WB O 0.1938(12) 0.7996(12) 0.8105(7) 0.204(7) Uiso 0.50 1 d P . .
N1 N 0.0538(2) 0.3625(2) 0.31828(11) 0.0555(8) Uani 1 1 d . . .
N2 N 0.2425(2) 0.4701(3) 0.51129(11) 0.0592(9) Uani 1 1 d . . .
N3 N 0.0350(2) 0.8625(2) 0.57027(11) 0.0535(8) Uani 1 1 d . . .
N4 N 0.2235(2) 1.0078(3) 0.75465(11) 0.0613(11) Uani 1 1 d . . .
C1 C 0.0000 -0.1603(5) 0.2500 0.078(2) Uani 1 2 d S . .
C2 C 0.0000 -0.0762(4) 0.2500 0.0496(13) Uani 1 2 d S . .
C3 C 0.0324(2) -0.0360(2) 0.28448(13) 0.0488(8) Uani 1 1 d . . .
H3 H 0.0538 -0.0625 0.3086 0.059 Uiso 1 1 calc R . .
C4 C 0.0336(2) 0.0424(2) 0.28410(12) 0.0462(8) Uani 1 1 d . . .
H4 H 0.0576 0.0691 0.3072 0.055 Uiso 1 1 calc R . .
C5 C 0.0000 0.0819(3) 0.2500 0.0444(12) Uani 1 2 d S . .
C6 C 0.0000 0.1673(4) 0.2500 0.0551(15) Uani 1 2 d S . .
C7 C 0.0770(4) 0.3113(3) 0.34791(19) 0.089(2) Uani 1 1 d . . .
H7 H 0.0690 0.2592 0.3420 0.107 Uiso 1 1 calc R . .
C8 C 0.1123(4) 0.3314(3) 0.38697(19) 0.091(2) Uani 1 1 d . . .
H8 H 0.1296 0.2935 0.4066 0.109 Uiso 1 1 calc R . .
C9 C 0.1221(2) 0.4065(3) 0.39708(12) 0.0509(9) Uani 1 1 d . . .
C10 C 0.0943(2) 0.4590(3) 0.36790(13) 0.0571(10) Uani 1 1 d . . .
H10 H 0.0981 0.5114 0.3742 0.068 Uiso 1 1 calc R . .
C11 C 0.0608(2) 0.4346(3) 0.32930(13) 0.0562(9) Uani 1 1 d . . .
H11 H 0.0417 0.4715 0.3096 0.067 Uiso 1 1 calc R . .
C12 C 0.1636(2) 0.4290(3) 0.43736(12) 0.0512(9) Uani 1 1 d . . .
C13 C 0.2033(3) 0.3774(3) 0.46095(17) 0.0772(15) Uani 1 1 d . . .
H13 H 0.2033 0.3260 0.4520 0.093 Uiso 1 1 calc R . .
C14 C 0.2433(4) 0.3990(4) 0.49763(16) 0.0775(16) Uani 1 1 d . . .
H14 H 0.2715 0.3627 0.5131 0.093 Uiso 1 1 calc R . .
C15 C 0.2043(3) 0.5230(3) 0.48910(15) 0.0610(11) Uani 1 1 d . . .
H15 H 0.2043 0.5738 0.4993 0.073 Uiso 1 1 calc R . .
C16 C 0.1655(2) 0.5037(3) 0.45190(13) 0.0572(10) Uani 1 1 d . . .
H16 H 0.1397 0.5415 0.4360 0.069 Uiso 1 1 calc R . .
C17 C 0.2867(3) 0.4915(4) 0.55124(15) 0.0753(15) Uani 1 1 d . . .
H17A H 0.3237 0.5290 0.5424 0.090 Uiso 1 1 calc R . .
H17B H 0.3123 0.4462 0.5625 0.090 Uiso 1 1 calc R . .
C18 C 0.2406(2) 0.5239(3) 0.58769(13) 0.0583(10) Uani 1 1 d . . .
C19 C 0.1956(3) 0.4782(3) 0.61240(16) 0.0671(12) Uani 1 1 d . . .
H19 H 0.1924 0.4260 0.6053 0.081 Uiso 1 1 calc R . .
C20 C 0.1551(3) 0.5063(3) 0.64735(16) 0.0672(12) Uani 1 1 d . . .
H20 H 0.1252 0.4733 0.6642 0.081 Uiso 1 1 calc R . .
C21 C 0.1581(2) 0.5823(3) 0.65791(13) 0.0548(9) Uani 1 1 d . . .
C22 C 0.2026(3) 0.6285(3) 0.63286(15) 0.0657(11) Uani 1 1 d . . .
H22 H 0.2052 0.6808 0.6396 0.079 Uiso 1 1 calc R . .
C23 C 0.2439(3) 0.6000(3) 0.59787(14) 0.0654(11) Uani 1 1 d . . .
H23 H 0.2743 0.6326 0.5811 0.079 Uiso 1 1 calc R . .
C24 C 0.1139(3) 0.6138(3) 0.69614(14) 0.0655(12) Uani 1 1 d . . .
C25 C -0.0089(3) 0.6632(3) 0.50101(18) 0.0563(11) Uani 1 1 d . . .
C26 C -0.0038(2) 0.5780(3) 0.50032(15) 0.0490(10) Uani 1 1 d . . .
C27 C 0.0310(3) 0.5411(2) 0.53409(14) 0.0523(9) Uani 1 1 d . . .
H27 H 0.0529 0.5690 0.5574 0.063 Uiso 1 1 calc R . .
C28 C 0.0344(3) 0.4616(2) 0.53427(14) 0.0541(9) Uani 1 1 d . . .
H28 H 0.0575 0.4357 0.5580 0.065 Uiso 1 1 calc R . .
C29 C 0.0681(4) 0.8177(3) 0.59928(17) 0.0785(17) Uani 1 1 d . . .
H29 H 0.0675 0.7647 0.5942 0.094 Uiso 1 1 calc R . .
C30 C 0.1034(4) 0.8451(3) 0.63662(16) 0.0766(16) Uani 1 1 d . . .
H30 H 0.1268 0.8112 0.6565 0.092 Uiso 1 1 calc R . .
C31 C 0.1046(2) 0.9213(2) 0.64490(11) 0.0462(8) Uani 1 1 d . . .
C32 C 0.0675(2) 0.9674(2) 0.61528(12) 0.0498(8) Uani 1 1 d . . .
H32 H 0.0653 1.0203 0.6202 0.060 Uiso 1 1 calc R . .
C33 C 0.0338(2) 0.9364(2) 0.57885(13) 0.0523(9) Uani 1 1 d . . .
H33 H 0.0087 0.9689 0.5590 0.063 Uiso 1 1 calc R . .
C34 C 0.1453(2) 0.9525(2) 0.68333(11) 0.0476(8) Uani 1 1 d . . .
C35 C 0.1783(3) 0.9049(3) 0.71421(16) 0.0709(13) Uani 1 1 d . . .
H35 H 0.1740 0.8517 0.7110 0.085 Uiso 1 1 calc R . .
C36 C 0.2163(3) 0.9336(4) 0.74863(15) 0.0738(14) Uani 1 1 d . . .
H36 H 0.2385 0.9001 0.7691 0.089 Uiso 1 1 calc R . .
C37 C 0.1923(2) 1.0562(3) 0.72651(14) 0.0613(11) Uani 1 1 d . . .
H37 H 0.1973 1.1090 0.7311 0.074 Uiso 1 1 calc R . .
C38 C 0.1523(2) 1.0295(3) 0.69032(14) 0.0558(10) Uani 1 1 d . . .
H38 H 0.1300 1.0642 0.6705 0.067 Uiso 1 1 calc R . .
C39 C 0.2654(3) 1.0371(4) 0.79367(16) 0.0777(16) Uani 1 1 d . . .
H39A H 0.2933 1.0823 0.7846 0.093 Uiso 1 1 calc R . .
H39B H 0.3004 0.9982 0.8036 0.093 Uiso 1 1 calc R . .
C40 C 0.2154(2) 1.0576(3) 0.83212(13) 0.0600(11) Uani 1 1 d . . .
C41 C 0.1948(3) 1.0043(3) 0.86244(15) 0.0639(11) Uani 1 1 d . . .
H41 H 0.2109 0.9537 0.8592 0.077 Uiso 1 1 calc R . .
C42 C 0.1506(3) 1.0236(3) 0.89796(15) 0.0608(10) Uani 1 1 d . . .
H42 H 0.1371 0.9863 0.9191 0.073 Uiso 1 1 calc R . .
C43 C 0.1258(2) 1.0975(2) 0.90277(13) 0.0539(9) Uani 1 1 d . . .
C44 C 0.1454(3) 1.1508(3) 0.87148(16) 0.0707(13) Uani 1 1 d . . .
H44 H 0.1274 1.2009 0.8737 0.085 Uiso 1 1 calc R . .
C45 C 0.1918(3) 1.1311(3) 0.83663(16) 0.0716(13) Uani 1 1 d . . .
H45 H 0.2070 1.1684 0.8160 0.086 Uiso 1 1 calc R . .
C46 C 0.0788(3) 1.1197(3) 0.94087(14) 0.0643(11) 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 0.0533(3) 0.0497(3) 0.0338(2) 0.000 -0.00691(14) 0.000
Cd2 0.0646(2) 0.0408(2) 0.0434(2) -0.00185(10) -0.00113(12) -0.00264(12)
Cl1 0.0932(13) 0.178(2) 0.1523(19) -0.0637(18) -0.0199(13) 0.0580(15)
O1 0.260(9) 0.054(2) 0.079(3) 0.011(2) -0.026(4) 0.009(3)
O2 0.100(3) 0.0551(18) 0.075(2) -0.0110(17) -0.001(2) -0.0113(19)
O3 0.073(2) 0.123(3) 0.0480(17) 0.0038(19) 0.0047(15) 0.005(2)
O4 0.094(3) 0.092(3) 0.071(2) -0.0192(19) 0.007(2) 0.024(2)
O5 0.104(3) 0.0470(19) 0.151(4) 0.000(2) -0.036(3) 0.005(2)
O6 0.134(4) 0.0451(17) 0.079(3) -0.0104(17) -0.022(3) -0.009(2)
O7 0.169(5) 0.098(3) 0.088(3) -0.004(3) 0.054(3) -0.006(3)
O8 0.172(6) 0.125(4) 0.075(3) -0.011(3) 0.040(3) 0.052(4)
O1W 0.138(6) 0.227(9) 0.189(8) -0.044(7) -0.010(5) -0.018(7)
O2W 0.326(13) 0.112(5) 0.298(12) -0.007(7) 0.182(11) -0.013(7)
O3WB 0.160(12) 0.083(7) 0.231(16) 0.037(8) 0.018(12) 0.001(7)
O4W 0.248(10) 0.082(4) 0.223(9) -0.002(4) -0.106(7) -0.020(5)
O5W 0.132(5) 0.107(4) 0.114(4) -0.020(3) -0.020(4) -0.004(3)
O6W 0.314(16) 0.161(9) 0.243(12) -0.063(7) 0.059(10) 0.017(9)
O7W 0.54(2) 0.104(5) 0.248(11) 0.079(6) 0.191(14) 0.100(10)
N1 0.062(2) 0.064(2) 0.0410(16) -0.0016(14) -0.0120(14) -0.0092(17)
N2 0.0477(18) 0.089(3) 0.0407(16) -0.0164(17) -0.0058(14) 0.0054(18)
N3 0.070(2) 0.0468(17) 0.0432(16) -0.0031(13) -0.0045(15) -0.0056(16)
N4 0.0446(17) 0.096(3) 0.0432(18) -0.0139(18) 0.0002(13) 0.0006(18)
C1 0.120(7) 0.050(4) 0.065(5) 0.000 -0.010(4) 0.000
C2 0.046(3) 0.051(3) 0.052(3) 0.000 0.003(2) 0.000
C3 0.0474(19) 0.054(2) 0.0452(19) 0.0062(15) 0.0036(16) 0.0068(16)
C4 0.0446(19) 0.053(2) 0.0407(18) -0.0048(15) 0.0004(14) -0.0046(16)
C5 0.046(3) 0.044(3) 0.043(3) 0.000 0.009(2) 0.000
C6 0.069(4) 0.050(3) 0.047(3) 0.000 0.017(3) 0.000
C7 0.139(6) 0.059(3) 0.069(3) 0.003(2) -0.052(4) -0.018(3)
C8 0.146(6) 0.065(3) 0.061(3) 0.009(2) -0.054(4) -0.021(3)
C9 0.050(2) 0.068(2) 0.0342(16) -0.0024(16) -0.0020(14) -0.0100(18)
C10 0.062(2) 0.065(3) 0.045(2) -0.0080(17) -0.0061(17) -0.001(2)
C11 0.060(2) 0.065(2) 0.0432(19) -0.0048(17) -0.0098(17) -0.002(2)
C12 0.0453(19) 0.075(3) 0.0337(16) -0.0061(16) 0.0018(14) -0.0059(18)
C13 0.102(4) 0.070(3) 0.059(3) -0.018(2) -0.030(3) 0.014(3)
C14 0.091(4) 0.083(4) 0.058(3) -0.011(2) -0.026(2) 0.021(3)
C15 0.057(2) 0.077(3) 0.050(2) -0.011(2) -0.0046(18) -0.005(2)
C16 0.058(2) 0.068(3) 0.046(2) -0.0048(18) -0.0069(17) -0.007(2)
C17 0.056(2) 0.120(4) 0.050(2) -0.033(3) -0.0157(19) 0.012(3)
C18 0.055(2) 0.080(3) 0.0402(18) -0.0116(18) -0.0111(16) 0.005(2)
C19 0.072(3) 0.067(3) 0.062(3) -0.017(2) -0.009(2) -0.002(2)
C20 0.066(3) 0.078(3) 0.058(3) -0.006(2) 0.000(2) -0.013(2)
C21 0.052(2) 0.074(3) 0.0390(18) -0.0049(17) -0.0073(15) 0.0080(19)
C22 0.081(3) 0.065(3) 0.051(2) -0.0035(19) 0.001(2) 0.005(2)
C23 0.074(3) 0.075(3) 0.048(2) 0.000(2) 0.004(2) 0.001(2)
C24 0.055(2) 0.099(4) 0.042(2) -0.006(2) -0.0075(18) 0.012(2)
C25 0.068(3) 0.040(2) 0.060(3) -0.0040(18) 0.016(2) -0.007(2)
C26 0.057(2) 0.041(2) 0.049(2) -0.0054(16) 0.0126(15) -0.0055(17)
C27 0.064(2) 0.0394(19) 0.054(2) -0.0089(15) 0.0082(18) -0.0130(17)
C28 0.066(2) 0.044(2) 0.052(2) -0.0009(16) 0.0042(19) -0.0004(18)
C29 0.131(5) 0.046(2) 0.058(3) 0.0005(18) -0.032(3) -0.005(3)
C30 0.124(5) 0.050(2) 0.056(3) 0.0017(19) -0.030(3) -0.001(3)
C31 0.0527(19) 0.0499(19) 0.0359(16) -0.0016(14) 0.0061(14) -0.0001(16)
C32 0.059(2) 0.048(2) 0.0428(18) -0.0079(15) 0.0006(16) 0.0058(16)
C33 0.059(2) 0.053(2) 0.0454(19) -0.0028(16) -0.0033(17) 0.0079(18)
C34 0.0490(19) 0.060(2) 0.0339(16) -0.0038(14) 0.0063(14) -0.0003(17)
C35 0.084(3) 0.072(3) 0.056(2) -0.007(2) -0.013(2) 0.019(3)
C36 0.082(3) 0.084(4) 0.055(3) -0.004(2) -0.018(2) 0.016(3)
C37 0.059(2) 0.075(3) 0.050(2) -0.013(2) 0.0037(18) -0.009(2)
C38 0.056(2) 0.067(3) 0.0441(19) -0.0059(17) 0.0022(16) -0.0088(19)
C39 0.052(2) 0.131(5) 0.050(2) -0.024(3) -0.0043(19) -0.006(3)
C40 0.048(2) 0.089(3) 0.0427(19) -0.016(2) -0.0055(16) -0.007(2)
C41 0.065(2) 0.072(3) 0.055(2) -0.009(2) -0.005(2) 0.009(2)
C42 0.068(3) 0.064(3) 0.050(2) 0.0008(19) -0.0039(19) -0.001(2)
C43 0.063(2) 0.058(2) 0.0413(18) -0.0070(16) -0.0015(17) -0.0047(19)
C44 0.103(4) 0.054(2) 0.055(2) -0.0062(19) 0.013(2) -0.009(3)
C45 0.089(3) 0.072(3) 0.054(2) -0.001(2) 0.012(2) -0.020(3)
C46 0.080(3) 0.069(3) 0.044(2) -0.0145(19) 0.004(2) -0.005(2)

_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 2.377(3) . ?
Cd1 N1 2.377(3) 4 ?
Cd1 O2 2.434(4) 4 ?
Cd1 O2 2.434(4) . ?
Cd1 O4 2.515(4) 8_565 ?
Cd1 O4 2.515(4) 5_566 ?
Cd1 O3 2.577(4) 8_565 ?
Cd1 O3 2.577(4) 5_566 ?
Cd2 O8 2.236(5) 8_575 ?
Cd2 N3 2.319(3) . ?
Cd2 O6 2.341(4) . ?
Cd2 O5 2.425(4) . ?
Cd2 Cl1 2.434(2) . ?
Cd2 O7 2.599(5) 8_575 ?
Cd2 C25 2.733(5) . ?
O1 C1 1.234(7) . ?
O2 C6 1.243(5) . ?
O3 C24 1.237(7) . ?
O3 Cd1 2.577(4) 5_566 ?
O4 C24 1.254(7) . ?
O4 Cd1 2.515(4) 5_566 ?
O5 C25 1.222(7) . ?
O6 C25 1.246(7) . ?
O7 C46 1.220(7) . ?
O7 Cd2 2.599(5) 8_576 ?
O8 C46 1.260(7) . ?
O8 Cd2 2.236(5) 8_576 ?
O8WB O8WC 1.09(2) . ?
O9WA O9WB 1.68(3) . ?
N1 C11 1.325(6) . ?
N1 C7 1.342(6) . ?
N2 C14 1.325(7) . ?
N2 C15 1.349(7) . ?
N2 C17 1.501(5) . ?
N3 C29 1.328(6) . ?
N3 C33 1.334(5) . ?
N4 C36 1.332(8) . ?
N4 C37 1.336(7) . ?
N4 C39 1.499(5) . ?
C1 O1 1.234(7) 4 ?
C1 C2 1.489(11) . ?
C2 C3 1.393(5) . ?
C2 C3 1.393(5) 4 ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C4 1.388(5) 4 ?
C5 C6 1.512(9) . ?
C6 O2 1.243(5) 4 ?
C7 C8 1.390(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(6) . ?
C9 C12 1.488(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.369(7) . ?
C12 C16 1.395(6) . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.372(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.502(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.377(7) . ?
C18 C23 1.382(7) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(7) . ?
C21 C24 1.516(6) . ?
C22 C23 1.394(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.513(7) . ?
C26 C27 1.368(7) . ?
C26 C28 1.376(6) 5_566 ?
C27 C28 1.408(6) . ?
C27 H27 0.9500 . ?
C28 C26 1.376(6) 5_566 ?
C28 H28 0.9500 . ?
C29 C30 1.387(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C34 1.485(5) . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C38 1.386(6) . ?
C34 C35 1.394(6) . ?
C35 C36 1.350(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.397(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.523(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.367(7) . ?
C40 C45 1.379(8) . ?
C41 C42 1.387(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(6) . ?
C43 C46 1.491(6) . ?
C44 C45 1.397(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

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 N1 147.42(19) . 4 ?
N1 Cd1 O2 130.42(13) . 4 ?
N1 Cd1 O2 81.61(13) 4 4 ?
N1 Cd1 O2 81.61(13) . . ?
N1 Cd1 O2 130.42(13) 4 . ?
O2 Cd1 O2 52.80(19) 4 . ?
N1 Cd1 O4 101.77(14) . 8_565 ?
N1 Cd1 O4 80.29(14) 4 8_565 ?
O2 Cd1 O4 91.29(14) 4 8_565 ?
O2 Cd1 O4 82.21(14) . 8_565 ?
N1 Cd1 O4 80.29(14) . 5_566 ?
N1 Cd1 O4 101.77(14) 4 5_566 ?
O2 Cd1 O4 82.21(14) 4 5_566 ?
O2 Cd1 O4 91.29(14) . 5_566 ?
O4 Cd1 O4 172.8(2) 8_565 5_566 ?
N1 Cd1 O3 80.44(12) . 8_565 ?
N1 Cd1 O3 75.90(13) 4 8_565 ?
O2 Cd1 O3 138.45(13) 4 8_565 ?
O2 Cd1 O3 124.05(14) . 8_565 ?
O4 Cd1 O3 51.00(13) 8_565 8_565 ?
O4 Cd1 O3 136.18(14) 5_566 8_565 ?
N1 Cd1 O3 75.90(13) . 5_566 ?
N1 Cd1 O3 80.44(12) 4 5_566 ?
O2 Cd1 O3 124.05(14) 4 5_566 ?
O2 Cd1 O3 138.45(13) . 5_566 ?
O4 Cd1 O3 136.18(14) 8_565 5_566 ?
O4 Cd1 O3 51.00(13) 5_566 5_566 ?
O3 Cd1 O3 86.18(19) 8_565 5_566 ?
O8 Cd2 N3 126.4(2) 8_575 . ?
O8 Cd2 O6 97.8(2) 8_575 . ?
N3 Cd2 O6 85.87(13) . . ?
O8 Cd2 O5 81.3(2) 8_575 . ?
N3 Cd2 O5 135.62(15) . . ?
O6 Cd2 O5 53.60(15) . . ?
O8 Cd2 Cl1 121.9(2) 8_575 . ?
N3 Cd2 Cl1 97.26(11) . . ?
O6 Cd2 Cl1 124.47(16) . . ?
O5 Cd2 Cl1 92.97(14) . . ?
O8 Cd2 O7 52.41(18) 8_575 8_575 ?
N3 Cd2 O7 80.02(16) . 8_575 ?
O6 Cd2 O7 121.11(19) . 8_575 ?
O5 Cd2 O7 133.50(19) . 8_575 ?
Cl1 Cd2 O7 113.95(15) . 8_575 ?
O8 Cd2 C25 89.46(18) 8_575 . ?
N3 Cd2 C25 111.34(15) . . ?
O6 Cd2 C25 27.05(17) . . ?
O5 Cd2 C25 26.55(16) . . ?
Cl1 Cd2 C25 110.10(13) . . ?
O7 Cd2 C25 132.52(15) 8_575 . ?
C6 O2 Cd1 93.0(4) . . ?
C24 O3 Cd1 90.4(3) . 5_566 ?
C24 O4 Cd1 92.9(3) . 5_566 ?
C25 O5 Cd2 90.9(4) . . ?
C25 O6 Cd2 94.3(4) . . ?
C46 O7 Cd2 85.0(4) . 8_576 ?
C46 O8 Cd2 101.2(4) . 8_576 ?
C11 N1 C7 117.0(4) . . ?
C11 N1 Cd1 121.8(3) . . ?
C7 N1 Cd1 121.2(3) . . ?
C14 N2 C15 120.8(4) . . ?
C14 N2 C17 118.9(4) . . ?
C15 N2 C17 120.3(5) . . ?
C29 N3 C33 117.8(4) . . ?
C29 N3 Cd2 122.1(3) . . ?
C33 N3 Cd2 119.9(3) . . ?
C36 N4 C37 120.2(4) . . ?
C36 N4 C39 120.0(5) . . ?
C37 N4 C39 119.7(5) . . ?
O1 C1 O1 124.1(9) 4 . ?
O1 C1 C2 118.0(4) 4 . ?
O1 C1 C2 118.0(4) . . ?
C3 C2 C3 118.5(6) . 4 ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C1 120.8(3) 4 . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C4 119.5(5) 4 . ?
C4 C5 C6 120.3(3) 4 . ?
C4 C5 C6 120.3(3) . . ?
O2 C6 O2 121.1(7) . 4 ?
O2 C6 C5 119.4(3) . . ?
O2 C6 C5 119.4(3) 4 . ?
N1 C7 C8 122.5(5) . . ?
N1 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.5(4) . . ?
C8 C9 C12 120.5(4) . . ?
C10 C9 C12 122.0(4) . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C10 123.6(4) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C13 C12 C16 117.3(4) . . ?
C13 C12 C9 121.2(4) . . ?
C16 C12 C9 121.5(4) . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N2 C14 C13 120.4(5) . . ?
N2 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N2 C15 C16 120.3(5) . . ?
N2 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C12 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C12 C16 H16 119.9 . . ?
N2 C17 C18 112.0(3) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C23 118.7(4) . . ?
C19 C18 C17 120.6(5) . . ?
C23 C18 C17 120.6(5) . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C24 121.0(4) . . ?
C20 C21 C24 120.7(5) . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 119.7(5) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O3 C24 O4 123.3(5) . . ?
O3 C24 C21 118.4(5) . . ?
O4 C24 C21 118.2(5) . . ?
O5 C25 O6 121.2(5) . . ?
O5 C25 C26 119.8(5) . . ?
O6 C25 C26 119.0(5) . . ?
O5 C25 Cd2 62.6(3) . . ?
O6 C25 Cd2 58.7(3) . . ?
C26 C25 Cd2 177.5(4) . . ?
C27 C26 C28 120.7(4) . 5_566 ?
C27 C26 C25 119.8(4) . . ?
C28 C26 C25 119.6(4) 5_566 . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C28 C27 119.2(4) 5_566 . ?
C26 C28 H28 120.4 5_566 . ?
C27 C28 H28 120.4 . . ?
N3 C29 C30 122.6(4) . . ?
N3 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 116.9(4) . . ?
C30 C31 C34 121.0(4) . . ?
C32 C31 C34 122.1(4) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N3 C33 C32 122.6(4) . . ?
N3 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C38 C34 C35 117.0(4) . . ?
C38 C34 C31 122.1(4) . . ?
C35 C34 C31 121.0(4) . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
N4 C36 C35 121.9(5) . . ?
N4 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
N4 C37 C38 120.3(5) . . ?
N4 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C34 C38 C37 120.0(4) . . ?
C34 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
N4 C39 C40 111.5(4) . . ?
N4 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N4 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C45 119.9(4) . . ?
C41 C40 C39 120.7(5) . . ?
C45 C40 C39 119.4(5) . . ?
C40 C41 C42 120.5(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 C46 119.7(4) . . ?
C42 C43 C46 121.2(4) . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.2(5) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
O7 C46 O8 121.1(5) . . ?
O7 C46 C43 120.3(5) . . ?
O8 C46 C43 118.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.221
_database_code_depnum_ccdc_archive 'CCDC 968307'