# 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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data_f:\paper-~1\anionc~1\r1045\ygz
#TrackingRef 'Cd-1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H20 Cd Cl4 N2 O5'
_chemical_formula_weight         802.73

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   P21/c

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

_cell_length_a                   9.090(3)
_cell_length_b                   26.329(8)
_cell_length_c                   14.854(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.493(4)
_cell_angle_gamma                90.00
_cell_volume                     3538.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8039
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21813
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8039
_reflns_number_gt                5962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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^)+(0.0714P)^2^+1.9866P] 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         8039
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.30772(3) 0.483270(10) 0.858492(16) 0.04364(10) Uani 1 1 d . . .
Cl1 Cl 0.43445(14) 0.35276(5) 0.62730(9) 0.0799(3) Uani 1 1 d . . .
O1 O 0.4241(3) 0.55465(10) 0.91161(16) 0.0515(6) Uani 1 1 d . . .
N1 N 0.3826(3) 0.52969(11) 0.73176(18) 0.0378(6) Uani 1 1 d . . .
C1 C 0.4565(4) 0.58803(14) 0.8518(3) 0.0471(8) Uani 1 1 d . . .
Cl2 Cl -0.02665(12) 0.44324(6) 0.42870(8) 0.0797(4) Uani 1 1 d . . .
O2 O 0.1897(3) 0.41364(10) 0.80004(19) 0.0539(6) Uani 1 1 d . . .
N2 N 0.0532(3) 0.50605(11) 0.80787(18) 0.0408(6) Uani 1 1 d . . .
C2 C 0.5164(5) 0.63546(16) 0.8758(3) 0.0662(11) Uani 1 1 d . . .
H2A H 0.5326 0.6443 0.9366 0.079 Uiso 1 1 calc R . .
Cl3 Cl 0.1373(3) 0.72748(7) 0.75749(14) 0.1379(7) Uani 1 1 d . . .
O3 O 0.2512(5) 0.46709(19) 1.0075(3) 0.1072(13) Uani 1 1 d . . .
C3 C 0.5524(6) 0.66978(17) 0.8102(4) 0.0795(14) Uani 1 1 d . . .
H3B H 0.5905 0.7013 0.8288 0.095 Uiso 1 1 calc R . .
Cl4 Cl 0.11510(19) 0.62317(8) 1.07020(10) 0.1165(6) Uani 1 1 d . . .
O4 O 0.5176(4) 0.43014(14) 0.8827(3) 0.0892(10) Uani 1 1 d . . .
C4 C 0.5345(6) 0.65944(16) 0.7205(4) 0.0745(13) Uani 1 1 d . . .
H4B H 0.5614 0.6832 0.6786 0.089 Uiso 1 1 calc R . .
O5 O 0.3243(7) 0.3347(3) 0.8793(5) 0.166(2) Uiso 1 1 d . . .
C5 C 0.4743(4) 0.61215(15) 0.6915(3) 0.0541(9) Uani 1 1 d . . .
C6 C 0.4359(3) 0.57641(13) 0.7565(2) 0.0411(7) Uani 1 1 d . . .
C7 C 0.4536(4) 0.59727(17) 0.6001(3) 0.0598(10) Uani 1 1 d . . .
H7A H 0.4753 0.6199 0.5552 0.072 Uiso 1 1 calc R . .
C8 C 0.4024(4) 0.55050(16) 0.5770(3) 0.0538(9) Uani 1 1 d . . .
H8A H 0.3912 0.5408 0.5165 0.065 Uiso 1 1 calc R . .
C9 C 0.3659(3) 0.51624(13) 0.6450(2) 0.0428(8) Uani 1 1 d . . .
C10 C 0.3108(4) 0.46518(15) 0.6244(2) 0.0461(8) Uani 1 1 d . . .
H10A H 0.3110 0.4429 0.6731 0.055 Uiso 1 1 calc R . .
C11 C 0.2603(4) 0.44682(15) 0.5441(2) 0.0488(8) Uani 1 1 d . . .
H11A H 0.2641 0.4682 0.4946 0.059 Uiso 1 1 calc R . .
C12 C 0.1996(4) 0.39625(16) 0.5265(2) 0.0511(9) Uani 1 1 d . . .
C13 C 0.2641(5) 0.35143(18) 0.5610(3) 0.0636(11) Uani 1 1 d . . .
C14 C 0.2004(7) 0.3043(2) 0.5433(4) 0.0950(17) Uani 1 1 d . . .
H14A H 0.2471 0.2752 0.5670 0.114 Uiso 1 1 calc R . .
C15 C 0.0710(8) 0.3007(3) 0.4919(5) 0.104(2) Uani 1 1 d . . .
H15A H 0.0272 0.2690 0.4812 0.125 Uiso 1 1 calc R . .
C16 C 0.0031(6) 0.3434(3) 0.4550(4) 0.0951(19) Uani 1 1 d . . .
H16A H -0.0852 0.3405 0.4182 0.114 Uiso 1 1 calc R . .
C17 C 0.0649(4) 0.38987(19) 0.4720(3) 0.0643(11) Uani 1 1 d . . .
C18 C 0.0556(4) 0.41957(14) 0.7590(2) 0.0472(8) Uani 1 1 d . . .
C19 C -0.0186(5) 0.38062(16) 0.7110(3) 0.0620(10) Uani 1 1 d . . .
H19A H 0.0280 0.3494 0.7063 0.074 Uiso 1 1 calc R . .
C20 C -0.1627(5) 0.3873(2) 0.6694(3) 0.0715(13) Uani 1 1 d . . .
H20A H -0.2092 0.3603 0.6378 0.086 Uiso 1 1 calc R . .
C21 C -0.2357(5) 0.4320(2) 0.6741(3) 0.0665(12) Uani 1 1 d . . .
H21A H -0.3317 0.4353 0.6468 0.080 Uiso 1 1 calc R . .
C22 C -0.1662(4) 0.47315(16) 0.7201(2) 0.0512(9) Uani 1 1 d . . .
C23 C -0.0194(4) 0.46702(14) 0.7629(2) 0.0428(8) Uani 1 1 d . . .
C24 C -0.2320(4) 0.52084(17) 0.7264(3) 0.0598(11) Uani 1 1 d . . .
H24A H -0.3276 0.5261 0.6998 0.072 Uiso 1 1 calc R . .
C25 C -0.1581(4) 0.55931(17) 0.7707(3) 0.0588(10) Uani 1 1 d . . .
H25A H -0.2026 0.5910 0.7743 0.071 Uiso 1 1 calc R . .
C26 C -0.0122(4) 0.55123(14) 0.8116(2) 0.0455(8) Uani 1 1 d . . .
C27 C 0.0723(4) 0.59120(15) 0.8602(3) 0.0504(9) Uani 1 1 d . . .
H27A H 0.1608 0.5813 0.8919 0.060 Uiso 1 1 calc R . .
C28 C 0.0390(5) 0.63948(16) 0.8647(3) 0.0600(10) Uani 1 1 d . . .
H28A H -0.0492 0.6508 0.8344 0.072 Uiso 1 1 calc R . .
C29 C 0.1351(5) 0.67677(16) 0.9158(3) 0.0596(10) Uani 1 1 d . . .
C30 C 0.1818(5) 0.6718(2) 1.0066(4) 0.0787(14) Uani 1 1 d . . .
C31 C 0.2787(8) 0.7060(3) 1.0506(5) 0.117(3) Uani 1 1 d . . .
H31A H 0.3070 0.7021 1.1121 0.141 Uiso 1 1 calc R . .
C32 C 0.3337(9) 0.7459(3) 1.0040(8) 0.139(4) Uani 1 1 d . . .
H32A H 0.4012 0.7683 1.0335 0.167 Uiso 1 1 calc R . .
C33 C 0.2892(8) 0.7523(2) 0.9155(7) 0.120(3) Uani 1 1 d . . .
H33A H 0.3245 0.7797 0.8843 0.144 Uiso 1 1 calc R . .
C34 C 0.1910(6) 0.71823(19) 0.8704(4) 0.0844(15) Uani 1 1 d . . .
C35 C 0.2780(13) 0.2888(5) 0.8530(8) 0.188(4) Uiso 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 0.04168(15) 0.04584(17) 0.04166(15) 0.00306(11) -0.00507(10) -0.00251(11)
Cl1 0.0736(7) 0.0781(8) 0.0854(8) 0.0049(6) -0.0067(6) 0.0150(6)
O1 0.0563(14) 0.0517(15) 0.0444(13) -0.0014(11) -0.0055(11) -0.0074(12)
N1 0.0278(12) 0.0449(16) 0.0396(14) 0.0033(11) -0.0021(10) 0.0015(11)
C1 0.0429(18) 0.045(2) 0.053(2) -0.0050(16) 0.0004(15) 0.0010(15)
Cl2 0.0499(6) 0.1163(10) 0.0699(7) -0.0079(7) -0.0093(5) 0.0055(6)
O2 0.0507(14) 0.0429(14) 0.0660(17) 0.0029(12) -0.0052(12) -0.0028(11)
N2 0.0345(13) 0.0480(17) 0.0389(14) 0.0051(12) -0.0012(11) -0.0024(12)
C2 0.073(3) 0.052(3) 0.073(3) -0.016(2) 0.004(2) -0.007(2)
Cl3 0.190(2) 0.0945(12) 0.1256(15) 0.0452(11) -0.0045(13) -0.0089(12)
O3 0.095(3) 0.156(4) 0.069(2) 0.020(2) 0.002(2) -0.015(3)
C3 0.092(4) 0.042(3) 0.105(4) -0.007(2) 0.011(3) -0.016(2)
Cl4 0.1079(11) 0.1784(18) 0.0654(8) 0.0165(10) 0.0199(8) 0.0088(11)
O4 0.073(2) 0.091(3) 0.101(3) 0.006(2) -0.0068(19) 0.0180(18)
C4 0.084(3) 0.044(2) 0.095(4) 0.014(2) 0.007(3) -0.009(2)
C5 0.049(2) 0.048(2) 0.066(2) 0.0129(18) 0.0056(17) 0.0039(17)
C6 0.0338(15) 0.0399(18) 0.0488(18) 0.0022(14) -0.0003(13) 0.0024(13)
C7 0.057(2) 0.064(3) 0.059(2) 0.022(2) 0.0040(18) -0.0011(19)
C8 0.0477(19) 0.070(3) 0.0423(19) 0.0094(18) -0.0017(15) -0.0035(18)
C9 0.0302(14) 0.055(2) 0.0417(17) 0.0040(15) -0.0024(13) 0.0009(14)
C10 0.0410(17) 0.055(2) 0.0414(18) 0.0005(15) -0.0002(14) -0.0037(15)
C11 0.0403(17) 0.064(2) 0.0418(18) -0.0050(16) 0.0040(14) -0.0038(16)
C12 0.0421(18) 0.068(3) 0.0438(19) -0.0119(17) 0.0068(15) -0.0043(17)
C13 0.058(2) 0.064(3) 0.069(3) -0.012(2) 0.007(2) -0.003(2)
C14 0.101(4) 0.070(4) 0.114(5) -0.007(3) 0.012(4) -0.005(3)
C15 0.098(4) 0.081(4) 0.134(6) -0.032(4) 0.011(4) -0.026(3)
C16 0.070(3) 0.109(5) 0.106(4) -0.044(4) 0.004(3) -0.024(3)
C17 0.050(2) 0.088(3) 0.056(2) -0.023(2) 0.0059(18) -0.009(2)
C18 0.0485(19) 0.047(2) 0.0460(19) 0.0039(15) 0.0035(15) -0.0118(16)
C19 0.063(2) 0.055(2) 0.068(3) -0.007(2) 0.005(2) -0.017(2)
C20 0.065(3) 0.081(3) 0.067(3) -0.017(2) 0.000(2) -0.031(2)
C21 0.048(2) 0.089(3) 0.060(2) -0.001(2) -0.0060(18) -0.022(2)
C22 0.0368(17) 0.074(3) 0.0421(19) 0.0044(17) 0.0025(14) -0.0090(17)
C23 0.0369(16) 0.054(2) 0.0376(17) 0.0055(14) 0.0025(13) -0.0093(15)
C24 0.0333(17) 0.085(3) 0.060(2) 0.001(2) -0.0025(16) 0.0012(18)
C25 0.0397(18) 0.072(3) 0.064(2) 0.000(2) 0.0011(17) 0.0098(18)
C26 0.0374(16) 0.053(2) 0.0464(19) 0.0041(16) 0.0049(14) 0.0052(15)
C27 0.0429(18) 0.054(2) 0.054(2) 0.0001(17) 0.0046(15) 0.0066(16)
C28 0.057(2) 0.054(2) 0.068(3) 0.0021(19) -0.0014(19) 0.0090(19)
C29 0.058(2) 0.046(2) 0.074(3) -0.0094(19) 0.005(2) 0.0117(18)
C30 0.069(3) 0.087(4) 0.079(3) -0.024(3) 0.006(2) 0.021(3)
C31 0.108(5) 0.124(6) 0.111(5) -0.061(5) -0.033(4) 0.032(4)
C32 0.118(6) 0.076(5) 0.212(10) -0.062(6) -0.040(6) 0.001(4)
C33 0.096(5) 0.054(3) 0.205(9) -0.016(4) -0.008(5) -0.005(3)
C34 0.092(4) 0.048(3) 0.111(4) -0.003(3) -0.007(3) 0.007(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 O2 2.256(3) . ?
Cd1 O1 2.261(3) . ?
Cd1 O3 2.359(4) . ?
Cd1 O4 2.365(3) . ?
Cd1 N1 2.397(3) . ?
Cd1 N2 2.438(3) . ?
Cl1 C13 1.754(5) . ?
O1 C1 1.303(4) . ?
N1 C9 1.331(4) . ?
N1 C6 1.360(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.444(5) . ?
Cl2 C17 1.726(5) . ?
O2 C18 1.318(4) . ?
N2 C26 1.334(4) . ?
N2 C23 1.362(5) . ?
C2 C3 1.390(7) . ?
C2 H2A 0.9300 . ?
Cl3 C34 1.719(6) . ?
C3 C4 1.355(7) . ?
C3 H3B 0.9300 . ?
Cl4 C30 1.735(6) . ?
C4 C5 1.411(6) . ?
C4 H4B 0.9300 . ?
O5 C35 1.327(13) . ?
C5 C7 1.408(6) . ?
C5 C6 1.416(5) . ?
C7 C8 1.349(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.417(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.457(5) . ?
C10 C11 1.328(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.455(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.393(6) . ?
C12 C17 1.411(5) . ?
C13 C14 1.384(7) . ?
C14 C15 1.343(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.361(7) . ?
C16 H16A 0.9300 . ?
C18 C19 1.387(5) . ?
C18 C23 1.427(5) . ?
C19 C20 1.404(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.356(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.400(6) . ?
C21 H21A 0.9300 . ?
C22 C24 1.398(6) . ?
C22 C23 1.431(5) . ?
C24 C25 1.351(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.422(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.453(5) . ?
C27 C28 1.310(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.474(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.382(7) . ?
C29 C34 1.403(7) . ?
C30 C31 1.379(9) . ?
C31 C32 1.378(12) . ?
C31 H31A 0.9300 . ?
C32 C33 1.349(12) . ?
C32 H32A 0.9300 . ?
C33 C34 1.391(9) . ?
C33 H33A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 177.68(9) . . ?
O2 Cd1 O3 94.36(14) . . ?
O1 Cd1 O3 87.67(13) . . ?
O2 Cd1 O4 85.70(12) . . ?
O1 Cd1 O4 95.44(12) . . ?
O3 Cd1 O4 89.72(15) . . ?
O2 Cd1 N1 105.81(10) . . ?
O1 Cd1 N1 72.05(9) . . ?
O3 Cd1 N1 158.88(14) . . ?
O4 Cd1 N1 97.80(12) . . ?
O2 Cd1 N2 71.26(10) . . ?
O1 Cd1 N2 107.55(10) . . ?
O3 Cd1 N2 92.78(13) . . ?
O4 Cd1 N2 156.95(12) . . ?
N1 Cd1 N2 87.98(9) . . ?
C1 O1 Cd1 116.8(2) . . ?
C9 N1 C6 120.4(3) . . ?
C9 N1 Cd1 127.6(2) . . ?
C6 N1 Cd1 111.7(2) . . ?
O1 C1 C2 122.6(4) . . ?
O1 C1 C6 120.6(3) . . ?
C2 C1 C6 116.8(4) . . ?
C18 O2 Cd1 117.8(2) . . ?
C26 N2 C23 119.8(3) . . ?
C26 N2 Cd1 128.3(2) . . ?
C23 N2 Cd1 111.5(2) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C4 C3 C2 123.0(4) . . ?
C4 C3 H3B 118.5 . . ?
C2 C3 H3B 118.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4B 120.5 . . ?
C5 C4 H4B 120.5 . . ?
C7 C5 C4 123.5(4) . . ?
C7 C5 C6 117.0(4) . . ?
C4 C5 C6 119.5(4) . . ?
N1 C6 C5 121.5(3) . . ?
N1 C6 C1 117.8(3) . . ?
C5 C6 C1 120.7(3) . . ?
C8 C7 C5 120.7(4) . . ?
C8 C7 H7A 119.6 . . ?
C5 C7 H7A 119.6 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
N1 C9 C8 120.5(3) . . ?
N1 C9 C10 116.9(3) . . ?
C8 C9 C10 122.5(3) . . ?
C11 C10 C9 127.3(4) . . ?
C11 C10 H10A 116.3 . . ?
C9 C10 H10A 116.3 . . ?
C10 C11 C12 126.0(4) . . ?
C10 C11 H11A 117.0 . . ?
C12 C11 H11A 117.0 . . ?
C13 C12 C17 114.9(4) . . ?
C13 C12 C11 124.7(3) . . ?
C17 C12 C11 120.4(4) . . ?
C14 C13 C12 122.4(5) . . ?
C14 C13 Cl1 117.1(4) . . ?
C12 C13 Cl1 120.5(3) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C12 122.3(5) . . ?
C16 C17 Cl2 119.2(4) . . ?
C12 C17 Cl2 118.5(3) . . ?
O2 C18 C19 122.2(4) . . ?
O2 C18 C23 120.6(3) . . ?
C19 C18 C23 117.2(4) . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C24 123.5(4) . . ?
C21 C22 C23 119.2(4) . . ?
C24 C22 C23 117.3(3) . . ?
N2 C23 C18 118.0(3) . . ?
N2 C23 C22 121.4(3) . . ?
C18 C23 C22 120.7(3) . . ?
C25 C24 C22 120.7(4) . . ?
C25 C24 H24A 119.7 . . ?
C22 C24 H24A 119.7 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N2 C26 C25 121.1(3) . . ?
N2 C26 C27 116.8(3) . . ?
C25 C26 C27 122.1(3) . . ?
C28 C27 C26 127.9(4) . . ?
C28 C27 H27A 116.0 . . ?
C26 C27 H27A 116.0 . . ?
C27 C28 C29 123.0(4) . . ?
C27 C28 H28A 118.5 . . ?
C29 C28 H28A 118.5 . . ?
C30 C29 C34 116.8(5) . . ?
C30 C29 C28 123.5(4) . . ?
C34 C29 C28 119.7(4) . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 Cl4 117.7(5) . . ?
C29 C30 Cl4 120.7(4) . . ?
C30 C31 C32 120.4(7) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C34 120.4(7) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C33 C34 C29 121.1(6) . . ?
C33 C34 Cl3 119.1(6) . . ?
C29 C34 Cl3 119.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 923976'
#######################################################################
#
#                 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_p21n
#TrackingRef 'Cd-2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H37 Cd2 Cl6 N3 O6'
_chemical_formula_weight         1261.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.7666(10)
_cell_length_b                   24.2437(17)
_cell_length_c                   14.9700(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0250(10)
_cell_angle_gamma                90.00
_cell_volume                     4968.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11286
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30702
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11286
_reflns_number_gt                6798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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^)+(0.0692P)^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         11286
_refine_ls_number_parameters     671
_refine_ls_number_restraints     710
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_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 -0.00558(2) 0.971172(13) 0.88215(2) 0.05162(12) Uani 1 1 d U . .
Cd2 Cd 0.18765(2) 0.934313(14) 1.09886(3) 0.05644(13) Uani 1 1 d DU . .
Cl1 Cl -0.25990(19) 0.91780(9) 0.55247(19) 0.1426(8) Uani 1 1 d U . .
Cl2 Cl -0.27674(19) 1.13800(9) 0.49171(18) 0.1400(8) Uani 1 1 d U . .
Cl3 Cl 0.20357(18) 0.90031(8) 0.71897(18) 0.1324(8) Uani 1 1 d U . .
Cl4 Cl 0.1711(2) 0.68538(8) 0.80091(18) 0.1456(9) Uani 1 1 d U . .
Cl5 Cl 0.41971(14) 0.88019(7) 0.98695(18) 0.1161(7) Uani 1 1 d U A .
Cl6 Cl 0.41278(12) 0.65729(6) 1.03606(12) 0.0888(4) Uani 1 1 d U A .
O1 O -0.1634(2) 0.98369(12) 0.8438(2) 0.0627(8) Uani 1 1 d U . .
O2 O 0.1568(2) 0.96365(13) 0.9484(2) 0.0623(8) Uani 1 1 d U A .
O3 O 0.0199(2) 0.94134(11) 1.0444(2) 0.0504(7) Uani 1 1 d U . .
N1 N -0.0843(3) 0.88692(15) 0.8124(3) 0.0550(9) Uani 1 1 d U . .
N2 N 0.0537(3) 1.00485(15) 0.7693(3) 0.0584(9) Uani 1 1 d U . .
N3 N 0.1200(3) 0.84626(14) 1.0422(3) 0.0505(8) Uani 1 1 d U A .
C1 C 0.2053(4) 0.98978(19) 0.9026(4) 0.0594(11) Uani 1 1 d U . .
C2 C 0.3053(4) 0.9978(2) 0.9435(5) 0.0759(14) Uani 1 1 d U A .
H2A H 0.3402 0.9854 1.0059 0.091 Uiso 1 1 calc R . .
C3 C 0.3546(5) 1.0244(3) 0.8917(6) 0.098(2) Uani 1 1 d U . .
H3A H 0.4218 1.0293 0.9205 0.118 Uiso 1 1 calc R A .
C4 C 0.3062(5) 1.0434(3) 0.8000(6) 0.099(2) Uani 1 1 d U A .
H4A H 0.3406 1.0607 0.7671 0.119 Uiso 1 1 calc R . .
C5 C 0.2057(5) 1.0369(2) 0.7560(5) 0.0805(15) Uani 1 1 d U . .
C6 C 0.1527(4) 1.01115(19) 0.8073(4) 0.0618(12) Uani 1 1 d U A .
C7 C 0.0039(4) 1.0223(2) 0.6800(4) 0.0738(14) Uani 1 1 d U A .
C8 C 0.0526(5) 1.0471(3) 0.6249(5) 0.0909(18) Uani 1 1 d U . .
H8A H 0.0172 1.0584 0.5620 0.109 Uiso 1 1 calc R A .
C9 C 0.1494(5) 1.0542(3) 0.6631(5) 0.098(2) Uani 1 1 d U A .
H9A H 0.1801 1.0713 0.6263 0.117 Uiso 1 1 calc R . .
C10 C -0.1018(5) 1.0135(2) 0.6414(4) 0.0810(15) Uani 1 1 d U . .
H10A H -0.1271 0.9914 0.6773 0.097 Uiso 1 1 calc R A .
C11 C -0.1647(5) 1.0342(3) 0.5601(5) 0.0925(18) Uani 1 1 d U A .
H11A H -0.1371 1.0562 0.5261 0.111 Uiso 1 1 calc R . .
C12 C -0.2712(5) 1.0280(3) 0.5151(4) 0.0910(17) Uani 1 1 d U . .
C13 C -0.3179(6) 0.9778(4) 0.5003(6) 0.116(2) Uani 1 1 d U A .
C14 C -0.4143(8) 0.9733(5) 0.4452(7) 0.166(4) Uani 1 1 d U . .
H14A H -0.4442 0.9389 0.4361 0.199 Uiso 1 1 calc R A .
C15 C -0.4698(8) 1.0201(6) 0.4016(8) 0.182(5) Uani 1 1 d U A .
H15A H -0.5355 1.0166 0.3626 0.218 Uiso 1 1 calc R . .
C16 C -0.4255(7) 1.0712(5) 0.4176(7) 0.145(3) Uani 1 1 d U . .
H16A H -0.4613 1.1030 0.3925 0.174 Uiso 1 1 calc R A .
C17 C -0.3279(6) 1.0738(3) 0.4710(5) 0.108(2) Uani 1 1 d U A .
C18 C -0.2195(4) 0.93879(19) 0.8240(3) 0.0575(11) Uani 1 1 d U . .
C19 C -0.3128(4) 0.9391(2) 0.8207(4) 0.0716(14) Uani 1 1 d U . .
H19A H -0.3400 0.9719 0.8310 0.086 Uiso 1 1 calc R . .
C20 C -0.3690(4) 0.8902(3) 0.8018(4) 0.0860(17) Uani 1 1 d U . .
H20A H -0.4320 0.8912 0.8016 0.103 Uiso 1 1 calc R . .
C21 C -0.3324(5) 0.8418(3) 0.7840(5) 0.0885(17) Uani 1 1 d U . .
H21A H -0.3708 0.8101 0.7711 0.106 Uiso 1 1 calc R . .
C22 C -0.2371(4) 0.8395(2) 0.7851(4) 0.0697(13) Uani 1 1 d U . .
C23 C -0.1779(4) 0.88750(19) 0.8066(3) 0.0568(11) Uani 1 1 d U . .
C24 C -0.0458(4) 0.8401(2) 0.7929(3) 0.0636(12) Uani 1 1 d U . .
C25 C -0.1018(5) 0.7916(2) 0.7688(4) 0.0824(16) Uani 1 1 d U . .
H25A H -0.0753 0.7597 0.7541 0.099 Uiso 1 1 calc R . .
C26 C -0.1932(5) 0.7912(2) 0.7669(4) 0.0847(16) Uani 1 1 d U . .
H26A H -0.2286 0.7584 0.7533 0.102 Uiso 1 1 calc R . .
C27 C 0.0545(4) 0.8416(2) 0.7972(4) 0.0665(13) Uani 1 1 d U . .
H27A H 0.0919 0.8729 0.8217 0.080 Uiso 1 1 calc R . .
C28 C 0.0945(5) 0.7999(2) 0.7673(4) 0.0763(14) Uani 1 1 d U . .
H28A H 0.0538 0.7697 0.7439 0.092 Uiso 1 1 calc R . .
C29 C 0.1937(5) 0.7941(3) 0.7656(4) 0.0824(15) Uani 1 1 d U . .
C30 C 0.2359(6) 0.7400(3) 0.7781(4) 0.1012(19) Uani 1 1 d U . .
C31 C 0.3266(7) 0.7302(4) 0.7756(6) 0.124(2) Uani 1 1 d U . .
H31A H 0.3513 0.6945 0.7833 0.149 Uiso 1 1 calc R . .
C32 C 0.3797(7) 0.7720(5) 0.7622(6) 0.137(3) Uani 1 1 d U . .
H32A H 0.4422 0.7656 0.7633 0.164 Uiso 1 1 calc R . .
C33 C 0.3413(6) 0.8234(4) 0.7470(6) 0.119(2) Uani 1 1 d U . .
H33A H 0.3780 0.8520 0.7362 0.143 Uiso 1 1 calc R . .
C34 C 0.2496(5) 0.8352(3) 0.7471(5) 0.0959(18) Uani 1 1 d U . .
C35 C -0.0222(3) 0.89181(17) 1.0456(3) 0.0484(10) Uani 1 1 d U . .
C36 C -0.1138(3) 0.88750(19) 1.0470(3) 0.0566(11) Uani 1 1 d U A .
H36A H -0.1480 0.9195 1.0484 0.068 Uiso 1 1 calc R . .
C37 C -0.1573(4) 0.8366(2) 1.0465(4) 0.0748(15) Uani 1 1 d U . .
H37A H -0.2187 0.8353 1.0504 0.090 Uiso 1 1 calc R A .
C38 C -0.1114(4) 0.7884(2) 1.0404(4) 0.0765(15) Uani 1 1 d U A .
H38A H -0.1422 0.7546 1.0377 0.092 Uiso 1 1 calc R . .
C39 C -0.0178(4) 0.79086(19) 1.0383(4) 0.0603(12) Uani 1 1 d U . .
C40 C 0.0289(3) 0.84255(18) 1.0420(3) 0.0497(10) Uani 1 1 d U A .
C41 C 0.1693(4) 0.80086(18) 1.0355(3) 0.0567(11) Uani 1 1 d U . .
C42 C 0.1257(4) 0.7484(2) 1.0288(4) 0.0727(14) Uani 1 1 d U A .
H42A H 0.1590 0.7171 1.0222 0.087 Uiso 1 1 calc R . .
C43 C 0.0355(4) 0.7435(2) 1.0319(4) 0.0759(15) Uani 1 1 d U A .
H43A H 0.0084 0.7086 1.0297 0.091 Uiso 1 1 calc R . .
C44 C 0.2662(4) 0.8086(2) 1.0329(4) 0.0630(12) Uani 1 1 d U A .
H44A H 0.2905 0.8443 1.0389 0.076 Uiso 1 1 calc R . .
C45 C 0.3215(4) 0.7688(2) 1.0227(4) 0.0717(14) Uani 1 1 d U . .
H45A H 0.2937 0.7340 1.0173 0.086 Uiso 1 1 calc R A .
C46 C 0.4189(4) 0.7688(2) 1.0182(4) 0.0673(13) Uani 1 1 d U A .
C47 C 0.4671(4) 0.7182(2) 1.0229(4) 0.0710(13) Uani 1 1 d U . .
C48 C 0.5580(5) 0.7145(3) 1.0159(5) 0.0910(17) Uani 1 1 d U A .
H48A H 0.5870 0.6801 1.0191 0.109 Uiso 1 1 calc R . .
C49 C 0.6038(5) 0.7593(3) 1.0047(5) 0.102(2) Uani 1 1 d U . .
H49A H 0.6647 0.7561 1.0000 0.122 Uiso 1 1 calc R A .
C50 C 0.5626(5) 0.8107(3) 0.9998(5) 0.0992(19) Uani 1 1 d U A .
H50A H 0.5960 0.8422 0.9936 0.119 Uiso 1 1 calc R . .
C51 C 0.4704(4) 0.8151(2) 1.0043(5) 0.0812(15) Uani 1 1 d U . .
O4A O 0.3497(8) 0.9232(13) 1.165(2) 0.069(4) Uani 0.268(13) 1 d PDU A 1
O5A O 0.2811(14) 0.8902(17) 1.236(2) 0.136(7) Uani 0.268(13) 1 d PDU A 1
C52A C 0.478(2) 0.8748(11) 1.2646(19) 0.115(10) Uani 0.268(13) 1 d PU A 1
H52A H 0.4878 0.8706 1.2050 0.172 Uiso 0.268(13) 1 calc PR A 1
H52B H 0.4895 0.8402 1.2980 0.172 Uiso 0.268(13) 1 calc PR A 1
H52C H 0.5229 0.9019 1.3039 0.172 Uiso 0.268(13) 1 calc PR A 1
C53A C 0.3716(15) 0.8939(16) 1.243(3) 0.107(8) Uani 0.268(13) 1 d PDU A 1
O4B O 0.3468(5) 0.9169(7) 1.1889(10) 0.105(4) Uani 0.732(13) 1 d PDU A 2
O5B O 0.2355(8) 0.8867(5) 1.2474(6) 0.135(3) Uani 0.732(13) 1 d PDU A 2
C52B C 0.4021(12) 0.8651(5) 1.3240(9) 0.155(6) Uani 0.732(13) 1 d PU A 2
H52D H 0.4620 0.8749 1.3169 0.233 Uiso 0.732(13) 1 calc PR A 2
H52E H 0.3926 0.8260 1.3168 0.233 Uiso 0.732(13) 1 calc PR A 2
H52F H 0.4052 0.8760 1.3868 0.233 Uiso 0.732(13) 1 calc PR A 2
C53B C 0.3259(8) 0.8915(7) 1.2552(10) 0.131(5) Uani 0.732(13) 1 d PDU A 2
O6 O 0.3620(9) 0.3083(4) 0.2132(10) 0.257(5) Uiso 1 1 d U . .
H6 H 0.3136 0.3275 0.2043 0.385 Uiso 1 1 calc R . .
C54 C 0.4312(10) 0.3381(6) 0.2151(10) 0.214(6) Uiso 1 1 d U . .
H54A H 0.4148 0.3760 0.2194 0.320 Uiso 1 1 calc R . .
H54B H 0.4438 0.3325 0.1573 0.320 Uiso 1 1 calc R . .
H54C H 0.4884 0.3287 0.2701 0.320 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 0.0467(2) 0.0508(2) 0.0560(2) 0.00173(15) 0.01775(17) -0.00172(15)
Cd2 0.0455(2) 0.0522(2) 0.0647(2) 0.00201(16) 0.01273(17) 0.00210(15)
Cl1 0.142(2) 0.1003(14) 0.166(2) 0.0081(13) 0.0349(17) 0.0056(13)
Cl2 0.148(2) 0.1100(14) 0.1498(18) 0.0384(13) 0.0414(16) 0.0435(14)
Cl3 0.162(2) 0.0871(12) 0.193(2) -0.0232(12) 0.1172(18) -0.0073(12)
Cl4 0.189(2) 0.0849(13) 0.164(2) -0.0014(12) 0.0665(18) 0.0434(14)
Cl5 0.1027(14) 0.0752(10) 0.193(2) -0.0001(11) 0.0817(15) 0.0006(9)
Cl6 0.0899(11) 0.0689(8) 0.1073(11) -0.0156(8) 0.0366(10) 0.0081(8)
O1 0.0473(18) 0.0528(18) 0.082(2) -0.0091(16) 0.0176(17) -0.0028(15)
O2 0.0487(18) 0.070(2) 0.0672(19) 0.0095(16) 0.0207(16) -0.0012(16)
O3 0.0440(16) 0.0442(16) 0.0619(17) 0.0021(13) 0.0186(15) -0.0041(13)
N1 0.053(2) 0.051(2) 0.055(2) -0.0037(16) 0.0133(19) -0.0048(17)
N2 0.066(3) 0.048(2) 0.063(2) 0.0075(18) 0.027(2) 0.0037(19)
N3 0.051(2) 0.0455(19) 0.054(2) 0.0021(15) 0.0183(18) 0.0031(16)
C1 0.056(3) 0.051(2) 0.081(3) 0.001(2) 0.036(3) 0.001(2)
C2 0.059(3) 0.068(3) 0.103(4) 0.004(3) 0.033(3) -0.005(3)
C3 0.063(4) 0.087(4) 0.143(5) 0.028(4) 0.036(4) -0.011(3)
C4 0.079(4) 0.085(4) 0.151(5) 0.034(4) 0.063(4) -0.004(3)
C5 0.082(4) 0.062(3) 0.110(4) 0.029(3) 0.051(3) 0.003(3)
C6 0.063(3) 0.047(2) 0.084(3) 0.006(2) 0.037(3) 0.003(2)
C7 0.078(3) 0.074(3) 0.075(3) 0.015(3) 0.034(3) 0.012(3)
C8 0.100(4) 0.095(4) 0.086(4) 0.034(3) 0.044(4) 0.008(4)
C9 0.102(4) 0.097(4) 0.118(5) 0.040(4) 0.067(4) 0.009(4)
C10 0.082(4) 0.087(4) 0.074(3) 0.018(3) 0.030(3) 0.012(3)
C11 0.096(4) 0.094(4) 0.085(4) 0.026(3) 0.032(3) 0.024(4)
C12 0.093(4) 0.108(4) 0.069(4) 0.015(3) 0.028(3) 0.021(3)
C13 0.103(5) 0.129(5) 0.104(5) 0.019(4) 0.024(4) 0.010(4)
C14 0.129(7) 0.177(8) 0.137(7) 0.014(6) -0.013(6) -0.018(6)
C15 0.108(7) 0.214(10) 0.168(9) 0.023(9) -0.013(7) 0.005(6)
C16 0.095(5) 0.196(8) 0.126(7) 0.031(7) 0.020(5) 0.039(5)
C17 0.090(4) 0.135(5) 0.086(4) 0.019(4) 0.019(4) 0.026(4)
C18 0.050(3) 0.059(3) 0.057(3) 0.002(2) 0.011(2) -0.005(2)
C19 0.048(3) 0.073(3) 0.084(4) -0.003(3) 0.015(3) -0.009(2)
C20 0.052(3) 0.093(4) 0.102(4) 0.000(3) 0.016(3) -0.016(3)
C21 0.070(4) 0.080(4) 0.100(4) -0.007(3) 0.015(3) -0.033(3)
C22 0.065(3) 0.063(3) 0.070(3) -0.007(2) 0.014(3) -0.024(2)
C23 0.055(3) 0.057(2) 0.049(2) 0.000(2) 0.008(2) -0.012(2)
C24 0.078(3) 0.052(3) 0.061(3) -0.003(2) 0.027(3) -0.003(2)
C25 0.098(4) 0.056(3) 0.095(4) -0.020(3) 0.038(4) -0.014(3)
C26 0.098(4) 0.056(3) 0.093(4) -0.016(3) 0.028(4) -0.028(3)
C27 0.072(3) 0.059(3) 0.066(3) -0.009(2) 0.024(3) 0.002(2)
C28 0.088(4) 0.059(3) 0.076(3) -0.012(3) 0.024(3) 0.007(3)
C29 0.083(4) 0.090(3) 0.067(3) -0.022(3) 0.019(3) 0.021(3)
C30 0.122(5) 0.102(4) 0.072(4) -0.007(3) 0.029(4) 0.043(4)
C31 0.128(6) 0.146(6) 0.088(5) -0.006(5) 0.029(5) 0.078(5)
C32 0.111(6) 0.197(9) 0.101(6) -0.018(7) 0.038(5) 0.053(5)
C33 0.107(5) 0.151(6) 0.108(5) -0.030(5) 0.052(5) 0.000(4)
C34 0.100(5) 0.101(4) 0.098(4) -0.026(4) 0.050(4) 0.003(4)
C35 0.048(2) 0.047(2) 0.044(2) -0.0011(18) 0.011(2) -0.0043(19)
C36 0.048(3) 0.052(3) 0.068(3) 0.000(2) 0.020(2) -0.001(2)
C37 0.057(3) 0.069(3) 0.104(4) -0.002(3) 0.038(3) -0.013(2)
C38 0.073(4) 0.054(3) 0.109(4) 0.002(3) 0.041(4) -0.014(3)
C39 0.064(3) 0.048(2) 0.072(3) 0.004(2) 0.030(3) -0.002(2)
C40 0.049(3) 0.049(2) 0.051(2) 0.0014(19) 0.019(2) -0.0020(19)
C41 0.057(3) 0.049(2) 0.064(3) -0.003(2) 0.022(3) -0.001(2)
C42 0.071(3) 0.050(3) 0.103(4) -0.006(3) 0.039(3) 0.001(2)
C43 0.085(4) 0.049(3) 0.103(4) 0.002(3) 0.046(4) -0.009(3)
C44 0.057(3) 0.054(3) 0.076(3) -0.010(2) 0.024(3) 0.001(2)
C45 0.064(3) 0.062(3) 0.089(4) -0.007(3) 0.029(3) 0.001(2)
C46 0.060(3) 0.068(3) 0.071(3) -0.014(3) 0.021(3) 0.005(2)
C47 0.064(3) 0.074(3) 0.070(3) -0.011(3) 0.020(3) 0.005(3)
C48 0.075(4) 0.090(4) 0.107(5) -0.011(4) 0.034(4) 0.019(3)
C49 0.060(4) 0.112(5) 0.137(6) -0.015(5) 0.042(4) 0.004(3)
C50 0.072(4) 0.097(4) 0.134(5) -0.002(4) 0.045(4) -0.006(3)
C51 0.064(4) 0.078(3) 0.106(4) -0.008(3) 0.037(3) 0.001(3)
O4A 0.048(5) 0.057(10) 0.082(9) -0.020(7) 0.002(6) 0.021(6)
O5A 0.100(10) 0.144(14) 0.104(11) 0.045(9) -0.030(9) -0.042(13)
C52A 0.121(13) 0.089(16) 0.080(16) 0.015(13) -0.025(14) 0.039(14)
C53A 0.086(9) 0.058(12) 0.105(13) -0.001(10) -0.047(11) 0.000(12)
O4B 0.060(4) 0.100(7) 0.125(8) -0.010(5) 0.003(4) 0.007(4)
O5B 0.167(7) 0.127(6) 0.072(4) 0.020(3) 0.001(5) -0.040(7)
C52B 0.195(11) 0.095(7) 0.125(8) -0.007(6) 0.002(9) 0.034(8)
C53B 0.126(8) 0.102(8) 0.087(7) -0.002(6) -0.050(7) -0.026(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.203(3) . ?
Cd1 O2 2.232(3) . ?
Cd1 N2 2.322(4) . ?
Cd1 N1 2.388(4) . ?
Cd1 O3 2.425(3) . ?
Cd1 O3 2.435(3) 3_577 ?
Cd2 O4A 2.237(9) . ?
Cd2 O2 2.240(3) . ?
Cd2 O1 2.246(3) 3_577 ?
Cd2 O5A 2.262(9) . ?
Cd2 O4B 2.268(6) . ?
Cd2 O3 2.306(3) . ?
Cd2 O5B 2.366(6) . ?
Cd2 N3 2.375(4) . ?
Cl1 C13 1.719(8) . ?
Cl2 C17 1.707(8) . ?
Cl3 C34 1.709(8) . ?
Cl4 C30 1.741(8) . ?
Cl5 C51 1.725(6) . ?
Cl6 C47 1.726(6) . ?
O1 C18 1.332(5) . ?
O1 Cd2 2.246(3) 3_577 ?
O2 C1 1.325(5) . ?
O3 C35 1.355(5) . ?
O3 Cd1 2.435(3) 3_577 ?
N1 C24 1.351(6) . ?
N1 C23 1.352(6) . ?
N2 C7 1.331(6) . ?
N2 C6 1.365(6) . ?
N3 C41 1.344(5) . ?
N3 C40 1.347(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.441(7) . ?
C2 C3 1.405(8) . ?
C3 C4 1.367(9) . ?
C4 C5 1.388(9) . ?
C5 C9 1.391(9) . ?
C5 C6 1.429(7) . ?
C7 C8 1.415(8) . ?
C7 C10 1.463(8) . ?
C8 C9 1.337(9) . ?
C10 C11 1.323(8) . ?
C11 C12 1.468(9) . ?
C12 C13 1.377(10) . ?
C12 C17 1.396(9) . ?
C13 C14 1.355(12) . ?
C14 C15 1.409(14) . ?
C15 C16 1.378(13) . ?
C16 C17 1.364(11) . ?
C18 C19 1.359(7) . ?
C18 C23 1.453(7) . ?
C19 C20 1.412(7) . ?
C20 C21 1.360(8) . ?
C21 C22 1.403(8) . ?
C22 C26 1.414(8) . ?
C22 C23 1.418(6) . ?
C24 C25 1.405(7) . ?
C24 C27 1.458(7) . ?
C25 C26 1.339(8) . ?
C27 C28 1.329(7) . ?
C28 C29 1.483(8) . ?
C29 C34 1.385(9) . ?
C29 C30 1.434(8) . ?
C30 C31 1.374(10) . ?
C31 C32 1.341(12) . ?
C32 C33 1.354(12) . ?
C33 C34 1.385(10) . ?
C35 C36 1.365(6) . ?
C35 C40 1.425(6) . ?
C36 C37 1.389(6) . ?
C37 C38 1.372(7) . ?
C38 C39 1.395(7) . ?
C39 C43 1.417(7) . ?
C39 C40 1.422(6) . ?
C41 C42 1.411(7) . ?
C41 C44 1.458(7) . ?
C42 C43 1.355(7) . ?
C44 C45 1.308(7) . ?
C45 C46 1.465(7) . ?
C46 C47 1.406(7) . ?
C46 C51 1.414(7) . ?
C47 C48 1.388(8) . ?
C48 C49 1.325(9) . ?
C49 C50 1.377(9) . ?
C50 C51 1.392(8) . ?
O4A C53A 1.3001(10) . ?
O5A C53A 1.3001(11) . ?
C52A C53A 1.55(4) . ?
O4B C53B 1.3007(10) . ?
O5B C53B 1.3009(10) . ?
C52B C53B 1.367(15) . ?
O6 C54 1.242(14) . ?

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
O1 Cd1 O2 169.25(12) . . ?
O1 Cd1 N2 114.37(14) . . ?
O2 Cd1 N2 73.58(13) . . ?
O1 Cd1 N1 73.13(12) . . ?
O2 Cd1 N1 112.97(13) . . ?
N2 Cd1 N1 103.73(13) . . ?
O1 Cd1 O3 93.06(11) . . ?
O2 Cd1 O3 78.06(11) . . ?
N2 Cd1 O3 150.96(13) . . ?
N1 Cd1 O3 92.86(11) . . ?
O1 Cd1 O3 74.63(10) . 3_577 ?
O2 Cd1 O3 97.53(11) . 3_577 ?
N2 Cd1 O3 98.19(11) . 3_577 ?
N1 Cd1 O3 146.31(12) . 3_577 ?
O3 Cd1 O3 79.31(10) . 3_577 ?
O4A Cd2 O2 105.4(7) . . ?
O4A Cd2 O1 103.5(9) . 3_577 ?
O2 Cd2 O1 95.82(12) . 3_577 ?
O4A Cd2 O5A 49.7(8) . . ?
O2 Cd2 O5A 152.2(9) . . ?
O1 Cd2 O5A 101.7(13) 3_577 . ?
O4A Cd2 O4B 10.2(9) . . ?
O2 Cd2 O4B 115.6(4) . . ?
O1 Cd2 O4B 102.5(5) 3_577 . ?
O5A Cd2 O4B 39.6(7) . . ?
O4A Cd2 O3 174.1(7) . . ?
O2 Cd2 O3 80.46(11) . . ?
O1 Cd2 O3 76.46(11) 3_577 . ?
O5A Cd2 O3 124.4(6) . . ?
O4B Cd2 O3 163.9(4) . . ?
O4A Cd2 O5B 68.3(8) . . ?
O2 Cd2 O5B 167.6(4) . . ?
O1 Cd2 O5B 96.1(4) 3_577 . ?
O5A Cd2 O5B 18.8(7) . . ?
O4B Cd2 O5B 58.2(3) . . ?
O3 Cd2 O5B 105.7(3) . . ?
O4A Cd2 N3 106.7(8) . . ?
O2 Cd2 N3 91.51(12) . . ?
O1 Cd2 N3 145.71(12) 3_577 . ?
O5A Cd2 N3 86.0(11) . . ?
O4B Cd2 N3 104.4(4) . . ?
O3 Cd2 N3 71.81(11) . . ?
O5B Cd2 N3 80.5(3) . . ?
C18 O1 Cd1 117.0(3) . . ?
C18 O1 Cd2 129.3(3) . 3_577 ?
Cd1 O1 Cd2 109.08(13) . 3_577 ?
C1 O2 Cd1 115.5(3) . . ?
C1 O2 Cd2 136.7(3) . . ?
Cd1 O2 Cd2 104.64(13) . . ?
C35 O3 Cd2 111.5(2) . . ?
C35 O3 Cd1 112.2(2) . . ?
Cd2 O3 Cd1 96.82(10) . . ?
C35 O3 Cd1 130.4(3) . 3_577 ?
Cd2 O3 Cd1 99.69(10) . 3_577 ?
Cd1 O3 Cd1 100.69(10) . 3_577 ?
C24 N1 C23 119.9(4) . . ?
C24 N1 Cd1 129.6(3) . . ?
C23 N1 Cd1 109.8(3) . . ?
C7 N2 C6 119.0(5) . . ?
C7 N2 Cd1 128.8(4) . . ?
C6 N2 Cd1 111.9(3) . . ?
C41 N3 C40 120.9(4) . . ?
C41 N3 Cd2 126.6(3) . . ?
C40 N3 Cd2 110.3(3) . . ?
O2 C1 C2 122.1(5) . . ?
O2 C1 C6 119.3(4) . . ?
C2 C1 C6 118.5(5) . . ?
C1 C2 C3 120.5(6) . . ?
C4 C3 C2 121.7(6) . . ?
C3 C4 C5 120.2(6) . . ?
C4 C5 C9 124.9(6) . . ?
C4 C5 C6 119.8(6) . . ?
C9 C5 C6 115.3(6) . . ?
N2 C6 C5 122.8(5) . . ?
N2 C6 C1 117.9(4) . . ?
C5 C6 C1 119.3(5) . . ?
N2 C7 C8 120.7(6) . . ?
N2 C7 C10 117.1(5) . . ?
C8 C7 C10 122.2(5) . . ?
C9 C8 C7 120.1(6) . . ?
C8 C9 C5 122.0(6) . . ?
C11 C10 C7 125.8(6) . . ?
C10 C11 C12 130.2(6) . . ?
C13 C12 C17 116.9(7) . . ?
C13 C12 C11 123.4(6) . . ?
C17 C12 C11 119.0(7) . . ?
C14 C13 C12 121.1(8) . . ?
C14 C13 Cl1 116.1(8) . . ?
C12 C13 Cl1 122.8(7) . . ?
C13 C14 C15 120.9(10) . . ?
C16 C15 C14 119.2(11) . . ?
C17 C16 C15 118.2(10) . . ?
C16 C17 C12 123.7(9) . . ?
C16 C17 Cl2 116.5(7) . . ?
C12 C17 Cl2 119.5(6) . . ?
O1 C18 C19 122.7(5) . . ?
O1 C18 C23 118.0(4) . . ?
C19 C18 C23 119.2(5) . . ?
C18 C19 C20 121.0(5) . . ?
C21 C20 C19 121.1(6) . . ?
C20 C21 C22 120.1(5) . . ?
C21 C22 C26 124.1(5) . . ?
C21 C22 C23 120.0(5) . . ?
C26 C22 C23 115.8(5) . . ?
N1 C23 C22 122.3(5) . . ?
N1 C23 C18 119.2(4) . . ?
C22 C23 C18 118.5(5) . . ?
N1 C24 C25 120.2(5) . . ?
N1 C24 C27 118.2(4) . . ?
C25 C24 C27 121.5(5) . . ?
C26 C25 C24 120.3(5) . . ?
C25 C26 C22 121.4(5) . . ?
C28 C27 C24 122.5(5) . . ?
C27 C28 C29 130.2(6) . . ?
C34 C29 C30 114.9(6) . . ?
C34 C29 C28 127.0(6) . . ?
C30 C29 C28 117.9(7) . . ?
C31 C30 C29 122.3(8) . . ?
C31 C30 Cl4 119.2(6) . . ?
C29 C30 Cl4 118.6(6) . . ?
C32 C31 C30 120.3(8) . . ?
C31 C32 C33 119.3(9) . . ?
C32 C33 C34 122.5(9) . . ?
C29 C34 C33 120.6(7) . . ?
C29 C34 Cl3 120.1(5) . . ?
C33 C34 Cl3 119.2(7) . . ?
O3 C35 C36 122.0(4) . . ?
O3 C35 C40 119.3(4) . . ?
C36 C35 C40 118.6(4) . . ?
C35 C36 C37 121.8(5) . . ?
C38 C37 C36 121.2(5) . . ?
C37 C38 C39 118.9(5) . . ?
C38 C39 C43 123.2(5) . . ?
C38 C39 C40 120.5(4) . . ?
C43 C39 C40 116.3(4) . . ?
N3 C40 C39 121.9(4) . . ?
N3 C40 C35 119.1(4) . . ?
C39 C40 C35 118.9(4) . . ?
N3 C41 C42 119.8(4) . . ?
N3 C41 C44 117.5(4) . . ?
C42 C41 C44 122.7(4) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C39 120.6(5) . . ?
C45 C44 C41 124.8(5) . . ?
C44 C45 C46 132.3(5) . . ?
C47 C46 C51 114.2(5) . . ?
C47 C46 C45 119.0(5) . . ?
C51 C46 C45 126.7(5) . . ?
C48 C47 C46 122.5(6) . . ?
C48 C47 Cl6 117.2(5) . . ?
C46 C47 Cl6 120.3(4) . . ?
C49 C48 C47 120.7(6) . . ?
C48 C49 C50 120.9(6) . . ?
C49 C50 C51 119.1(6) . . ?
C50 C51 C46 122.5(6) . . ?
C50 C51 Cl5 116.0(5) . . ?
C46 C51 Cl5 121.5(4) . . ?
C53A O4A Cd2 109.2(14) . . ?
C53A O5A Cd2 107.9(13) . . ?
O4A C53A O5A 93.2(18) . . ?
O4A C53A C52A 103.8(19) . . ?
O5A C53A C52A 158(3) . . ?
C53B O4B Cd2 93.0(7) . . ?
C53B O5B Cd2 88.6(7) . . ?
O5B C53B O4B 120.2(10) . . ?
O5B C53B C52B 123.6(13) . . ?
O4B C53B C52B 115.7(11) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 923977'
#######################################################################
#
#                 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_f:\paper-~1\anionc~1\r2025b\ygz
#TrackingRef 'Cd-3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H30 Cd2 Cl6 I N3 O3'
_chemical_formula_weight         1297.18

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'
I I -0.4742 1.8119 '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                   15.880(2)
_cell_length_b                   24.478(3)
_cell_length_c                   26.637(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.257(3)
_cell_angle_gamma                90.00
_cell_volume                     9940(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    58(2)
_cell_measurement_reflns_used    11258
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      27.55

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5056
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      58(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22554
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.55
_reflns_number_total             11258
_reflns_number_gt                6624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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^)+(0.1000P)^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         11258
_refine_ls_number_parameters     603
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.088
_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
I1 I 0.35050(4) 0.45759(3) 0.30370(3) 0.0811(2) Uani 1 1 d U . .
Cd1 Cd 0.17867(3) 0.48597(2) 0.281669(19) 0.04656(17) Uani 1 1 d U . .
Cd2 Cd -0.00232(3) 0.423366(19) 0.177853(19) 0.04272(16) Uani 1 1 d U . .
Cl1 Cl 0.2486(3) 0.66860(18) 0.48691(14) 0.1402(14) Uani 1 1 d U . .
Cl2 Cl 0.4823(2) 0.57898(16) 0.39621(13) 0.1177(11) Uani 1 1 d U . .
Cl3 Cl 0.2956(2) 0.50622(16) 0.15876(12) 0.1177(11) Uani 1 1 d U . .
Cl4 Cl 0.2007(2) 0.29301(12) 0.12166(15) 0.1143(11) Uani 1 1 d U . .
Cl5 Cl -0.28400(16) 0.33423(11) 0.04621(10) 0.0806(7) Uani 1 1 d U . .
Cl6 Cl -0.0238(2) 0.27446(13) -0.03910(11) 0.0994(9) Uani 1 1 d U . .
O1 O 0.0749(4) 0.5017(2) 0.2074(2) 0.0650(16) Uani 1 1 d U . .
O2 O -0.1326(3) 0.4617(2) 0.14862(17) 0.0501(12) Uani 1 1 d U . .
O3 O 0.0968(3) 0.40634(18) 0.25441(19) 0.0518(12) Uani 1 1 d U . .
N1 N 0.1667(4) 0.5823(2) 0.2727(2) 0.0457(13) Uani 1 1 d U . .
N2 N -0.0283(4) 0.4384(2) 0.0862(2) 0.0466(12) Uani 1 1 d U . .
N3 N 0.0233(4) 0.3287(2) 0.1801(2) 0.0422(12) Uani 1 1 d U . .
C1 C 0.0547(4) 0.5541(3) 0.1943(3) 0.0424(14) Uani 1 1 d U . .
C2 C -0.0071(5) 0.5694(3) 0.1505(3) 0.058(2) Uani 1 1 d U . .
H2A H -0.0374 0.5418 0.1273 0.069 Uiso 1 1 calc R . .
C3 C -0.0287(5) 0.6246(3) 0.1376(3) 0.063(2) Uani 1 1 d U . .
H3A H -0.0750 0.6337 0.1075 0.075 Uiso 1 1 calc R . .
C4 C 0.0166(5) 0.6639(3) 0.1683(3) 0.061(2) Uani 1 1 d U . .
H4A H 0.0040 0.7011 0.1588 0.073 Uiso 1 1 calc R . .
C5 C 0.0825(5) 0.6514(3) 0.2144(3) 0.0479(15) Uani 1 1 d U . .
C6 C 0.1011(4) 0.5976(3) 0.2281(3) 0.0413(14) Uani 1 1 d U . .
C7 C 0.1301(6) 0.6917(3) 0.2483(3) 0.065(2) Uani 1 1 d U . .
H7A H 0.1169 0.7292 0.2410 0.078 Uiso 1 1 calc R . .
C8 C 0.1951(5) 0.6772(3) 0.2914(3) 0.061(2) Uani 1 1 d U . .
H8A H 0.2300 0.7043 0.3131 0.073 Uiso 1 1 calc R . .
C9 C 0.2102(5) 0.6201(3) 0.3037(3) 0.0560(18) Uani 1 1 d U . .
C10 C 0.2770(5) 0.6047(3) 0.3515(3) 0.0591(19) Uani 1 1 d U . .
H10A H 0.3029 0.5697 0.3521 0.071 Uiso 1 1 calc R . .
C11 C 0.3048(6) 0.6351(4) 0.3942(3) 0.067(2) Uani 1 1 d U . .
H11A H 0.2805 0.6708 0.3916 0.080 Uiso 1 1 calc R . .
C12 C 0.3654(6) 0.6224(4) 0.4432(3) 0.074(2) Uani 1 1 d U . .
C13 C 0.3472(8) 0.6383(4) 0.4897(4) 0.092(3) Uani 1 1 d U . .
C14 C 0.4052(10) 0.6255(6) 0.5394(5) 0.123(4) Uani 1 1 d U . .
H14A H 0.3907 0.6354 0.5705 0.148 Uiso 1 1 calc R . .
C15 C 0.4801(9) 0.5996(7) 0.5422(5) 0.123(4) Uani 1 1 d U . .
H15A H 0.5182 0.5906 0.5755 0.147 Uiso 1 1 calc R . .
C16 C 0.5036(7) 0.5856(6) 0.4982(5) 0.114(4) Uani 1 1 d U . .
H16A H 0.5585 0.5688 0.5007 0.137 Uiso 1 1 calc R . .
C17 C 0.4462(7) 0.5965(5) 0.4508(4) 0.093(3) Uani 1 1 d U . .
C18 C -0.1641(4) 0.4693(3) 0.0974(3) 0.0429(14) Uani 1 1 d U . .
C19 C -0.2479(4) 0.4897(3) 0.0742(3) 0.0544(18) Uani 1 1 d U . .
H19A H -0.2838 0.4998 0.0959 0.065 Uiso 1 1 calc R . .
C20 C -0.2811(6) 0.4960(4) 0.0198(3) 0.070(2) Uani 1 1 d U . .
H20A H -0.3400 0.5075 0.0050 0.084 Uiso 1 1 calc R . .
C21 C -0.2295(6) 0.4856(3) -0.0112(3) 0.064(2) Uani 1 1 d U . .
H21A H -0.2503 0.4939 -0.0474 0.077 Uiso 1 1 calc R . .
C22 C -0.1452(5) 0.4628(3) 0.0087(3) 0.0493(15) Uani 1 1 d U . .
C23 C -0.1109(4) 0.4573(3) 0.0634(3) 0.0436(14) Uani 1 1 d U . .
C24 C -0.0915(6) 0.4468(3) -0.0236(3) 0.0597(18) Uani 1 1 d U . .
H24A H -0.1120 0.4504 -0.0605 0.072 Uiso 1 1 calc R . .
C25 C -0.0111(6) 0.4264(3) -0.0006(3) 0.0608(19) Uani 1 1 d U . .
H25A H 0.0242 0.4136 -0.0217 0.073 Uiso 1 1 calc R . .
C26 C 0.0217(5) 0.4239(3) 0.0556(3) 0.0521(16) Uani 1 1 d U . .
C27 C 0.1085(5) 0.4049(3) 0.0771(4) 0.0615(19) Uani 1 1 d U . .
H27A H 0.1301 0.3793 0.0569 0.074 Uiso 1 1 calc R . .
C28 C 0.1615(5) 0.4191(4) 0.1219(4) 0.065(2) Uani 1 1 d U . .
H28A H 0.1404 0.4437 0.1431 0.079 Uiso 1 1 calc R . .
C29 C 0.2548(5) 0.3986(5) 0.1420(4) 0.079(2) Uani 1 1 d U . .
C30 C 0.2784(6) 0.3437(5) 0.1428(4) 0.091(3) Uani 1 1 d U . .
C31 C 0.3631(7) 0.3260(7) 0.1624(5) 0.116(4) Uani 1 1 d U . .
H31 H 0.3769 0.2882 0.1641 0.139 Uiso 1 1 calc R . .
C32 C 0.4286(7) 0.3652(8) 0.1799(5) 0.125(4) Uani 1 1 d U . .
H32A H 0.4878 0.3535 0.1925 0.150 Uiso 1 1 calc R . .
C33 C 0.4104(7) 0.4199(7) 0.1795(4) 0.116(4) Uani 1 1 d U . .
H33A H 0.4558 0.4459 0.1923 0.140 Uiso 1 1 calc R . .
C34 C 0.3233(6) 0.4366(6) 0.1597(4) 0.095(3) Uani 1 1 d U . .
C35 C 0.1259(4) 0.3548(3) 0.2622(3) 0.0413(14) Uani 1 1 d U . .
C36 C 0.1907(5) 0.3386(3) 0.3069(3) 0.0553(18) Uani 1 1 d U . .
H36A H 0.2183 0.3651 0.3322 0.066 Uiso 1 1 calc R . .
C37 C 0.2154(5) 0.2835(3) 0.3150(3) 0.063(2) Uani 1 1 d U . .
H37A H 0.2596 0.2736 0.3458 0.076 Uiso 1 1 calc R . .
C38 C 0.1788(5) 0.2447(3) 0.2805(3) 0.060(2) Uani 1 1 d U . .
H38A H 0.1969 0.2078 0.2872 0.072 Uiso 1 1 calc R . .
C39 C 0.1136(4) 0.2583(3) 0.2346(3) 0.0488(16) Uani 1 1 d U . .
C40 C 0.0874(4) 0.3136(3) 0.2239(3) 0.0409(14) Uani 1 1 d U . .
C41 C 0.0723(5) 0.2202(3) 0.1953(3) 0.0573(18) Uani 1 1 d U . .
H41A H 0.0882 0.1827 0.1993 0.069 Uiso 1 1 calc R . .
C42 C 0.0106(5) 0.2369(3) 0.1522(3) 0.0580(19) Uani 1 1 d U . .
H42A H -0.0168 0.2109 0.1263 0.070 Uiso 1 1 calc R . .
C43 C -0.0139(4) 0.2923(3) 0.1447(3) 0.0454(15) Uani 1 1 d U . .
C44 C -0.0783(5) 0.3108(3) 0.0971(3) 0.0547(18) Uani 1 1 d U . .
H44A H -0.1093 0.3435 0.0992 0.066 Uiso 1 1 calc R . .
C45 C -0.0973(5) 0.2858(3) 0.0513(3) 0.0584(18) Uani 1 1 d U . .
H45A H -0.0710 0.2511 0.0507 0.070 Uiso 1 1 calc R . .
C46 C -0.1548(5) 0.3058(3) 0.0009(3) 0.0580(17) Uani 1 1 d U . .
C47 C -0.2379(6) 0.3295(3) -0.0057(3) 0.0593(18) Uani 1 1 d U . .
C48 C -0.2875(7) 0.3492(4) -0.0541(4) 0.082(3) Uani 1 1 d U . .
H48A H -0.3429 0.3658 -0.0575 0.098 Uiso 1 1 calc R . .
C49 C -0.2566(8) 0.3446(4) -0.0957(4) 0.091(3) Uani 1 1 d U . .
H49A H -0.2913 0.3570 -0.1289 0.109 Uiso 1 1 calc R . .
C50 C -0.1748(8) 0.3219(4) -0.0915(4) 0.086(3) Uani 1 1 d U . .
H50A H -0.1526 0.3194 -0.1210 0.103 Uiso 1 1 calc R . .
C51 C -0.1275(6) 0.3033(4) -0.0439(3) 0.072(2) Uani 1 1 d U . .
O4 O 0.1147(14) 0.0977(8) 0.2548(8) 0.281(9) Uiso 1 1 d U . .
C52 C 0.0365(15) 0.0917(8) 0.2733(9) 0.193(9) Uiso 1 1 d U . .

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
I1 0.0502(3) 0.1186(6) 0.0727(4) -0.0048(4) 0.0140(3) 0.0077(3)
Cd1 0.0437(3) 0.0517(3) 0.0379(3) 0.0015(2) 0.0009(2) -0.0051(2)
Cd2 0.0442(3) 0.0395(3) 0.0363(3) 0.0012(2) -0.0022(2) 0.0017(2)
Cl1 0.168(3) 0.173(4) 0.086(2) -0.016(2) 0.047(2) 0.033(3)
Cl2 0.0785(17) 0.170(3) 0.099(2) -0.031(2) 0.0147(16) -0.0023(19)
Cl3 0.124(2) 0.139(3) 0.0737(18) 0.0006(18) 0.0010(17) -0.050(2)
Cl4 0.100(2) 0.0886(18) 0.162(3) 0.050(2) 0.050(2) 0.0292(15)
Cl5 0.0740(14) 0.0856(16) 0.0776(15) -0.0083(13) 0.0138(12) 0.0000(12)
Cl6 0.119(2) 0.112(2) 0.0762(17) 0.0019(16) 0.0426(16) 0.0116(17)
O1 0.075(3) 0.045(2) 0.052(3) 0.005(2) -0.021(3) -0.010(2)
O2 0.053(3) 0.062(3) 0.031(2) -0.003(2) 0.0058(19) 0.016(2)
O3 0.057(3) 0.039(2) 0.046(3) -0.003(2) -0.007(2) 0.005(2)
N1 0.046(3) 0.047(3) 0.043(3) -0.002(2) 0.010(2) -0.011(2)
N2 0.047(3) 0.047(3) 0.040(3) 0.004(2) 0.003(2) -0.003(2)
N3 0.046(3) 0.039(3) 0.041(3) -0.001(2) 0.010(2) 0.002(2)
C1 0.053(4) 0.038(3) 0.036(3) 0.002(3) 0.012(3) -0.009(3)
C2 0.069(5) 0.046(4) 0.047(4) -0.004(3) -0.003(3) -0.001(3)
C3 0.064(5) 0.057(4) 0.061(5) 0.016(4) 0.006(4) 0.003(4)
C4 0.062(4) 0.048(4) 0.069(5) -0.002(4) 0.011(4) 0.007(3)
C5 0.061(4) 0.040(3) 0.049(4) 0.005(3) 0.025(3) -0.011(3)
C6 0.045(3) 0.047(3) 0.032(3) 0.000(3) 0.011(2) -0.012(3)
C7 0.089(6) 0.046(4) 0.061(5) -0.008(4) 0.022(4) -0.005(4)
C8 0.075(5) 0.049(4) 0.054(4) -0.011(3) 0.012(4) -0.016(4)
C9 0.066(4) 0.059(4) 0.041(4) 0.001(3) 0.012(3) -0.021(3)
C10 0.064(4) 0.056(4) 0.053(4) -0.009(3) 0.009(3) -0.014(4)
C11 0.079(5) 0.060(5) 0.055(4) -0.009(4) 0.011(4) -0.020(4)
C12 0.088(5) 0.079(6) 0.049(4) -0.015(4) 0.008(3) -0.021(4)
C13 0.134(7) 0.087(7) 0.051(4) -0.006(5) 0.020(5) 0.002(6)
C14 0.139(9) 0.164(12) 0.056(5) -0.006(7) 0.007(6) -0.016(8)
C15 0.095(7) 0.176(12) 0.069(5) 0.014(8) -0.023(6) -0.033(7)
C16 0.068(6) 0.165(11) 0.087(6) 0.010(7) -0.015(5) -0.028(6)
C17 0.074(5) 0.125(9) 0.068(5) -0.010(6) 0.002(4) -0.019(5)
C18 0.042(3) 0.047(4) 0.034(3) 0.000(3) 0.001(2) -0.005(3)
C19 0.037(3) 0.072(5) 0.048(4) -0.002(4) 0.001(3) 0.011(3)
C20 0.060(4) 0.083(6) 0.053(4) 0.001(4) -0.006(3) 0.009(4)
C21 0.072(5) 0.070(5) 0.041(4) 0.006(4) -0.003(3) 0.004(4)
C22 0.064(4) 0.042(4) 0.038(3) 0.000(3) 0.008(3) -0.015(3)
C23 0.047(3) 0.039(3) 0.039(3) -0.003(3) 0.003(3) -0.004(3)
C24 0.080(5) 0.053(4) 0.043(4) 0.003(4) 0.011(3) -0.006(4)
C25 0.076(5) 0.060(5) 0.051(4) -0.010(4) 0.026(4) -0.009(4)
C26 0.059(4) 0.043(4) 0.057(4) 0.008(3) 0.021(3) -0.009(3)
C27 0.059(4) 0.059(5) 0.070(5) 0.014(4) 0.023(3) -0.002(3)
C28 0.059(4) 0.075(5) 0.064(5) 0.011(4) 0.020(4) 0.001(4)
C29 0.049(4) 0.124(5) 0.063(5) 0.023(5) 0.015(4) 0.004(4)
C30 0.064(5) 0.127(6) 0.086(7) 0.022(6) 0.025(5) 0.026(4)
C31 0.078(5) 0.180(10) 0.088(8) 0.044(8) 0.020(6) 0.046(5)
C32 0.055(5) 0.242(11) 0.066(7) 0.016(10) 0.000(5) 0.030(6)
C33 0.058(5) 0.223(10) 0.059(6) -0.016(9) 0.000(5) -0.013(6)
C34 0.063(5) 0.158(6) 0.053(5) -0.003(6) 0.000(4) -0.011(5)
C35 0.046(3) 0.043(3) 0.037(3) 0.006(3) 0.014(3) 0.006(3)
C36 0.053(4) 0.059(4) 0.048(4) 0.005(3) 0.003(3) 0.004(3)
C37 0.069(5) 0.064(4) 0.048(4) 0.006(4) 0.002(3) 0.026(4)
C38 0.075(5) 0.052(4) 0.050(4) 0.013(3) 0.012(4) 0.018(4)
C39 0.049(4) 0.047(3) 0.050(4) 0.011(3) 0.013(3) 0.007(3)
C40 0.053(4) 0.034(3) 0.036(3) 0.007(3) 0.014(3) 0.004(3)
C41 0.079(5) 0.035(3) 0.060(4) 0.007(3) 0.024(4) 0.009(3)
C42 0.073(5) 0.037(3) 0.062(5) -0.011(3) 0.014(4) -0.003(3)
C43 0.050(4) 0.042(3) 0.043(3) 0.008(3) 0.011(3) -0.006(3)
C44 0.055(4) 0.044(4) 0.055(4) -0.006(3) 0.001(3) -0.006(3)
C45 0.072(5) 0.044(4) 0.055(4) 0.005(3) 0.010(4) -0.008(3)
C46 0.077(4) 0.042(4) 0.047(4) -0.008(3) 0.006(3) -0.014(3)
C47 0.076(4) 0.045(4) 0.050(4) -0.005(3) 0.006(3) -0.015(3)
C48 0.081(6) 0.075(6) 0.066(4) -0.019(5) -0.020(4) 0.004(5)
C49 0.112(7) 0.086(7) 0.051(4) -0.013(5) -0.018(5) -0.010(5)
C50 0.116(6) 0.083(7) 0.048(4) -0.008(4) 0.008(5) -0.017(5)
C51 0.093(5) 0.065(5) 0.053(4) 0.002(4) 0.014(4) -0.022(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
I1 Cd1 2.7159(8) . ?
Cd1 O1 2.225(5) . ?
Cd1 O2 2.257(5) 2 ?
Cd1 O3 2.343(5) . ?
Cd1 N1 2.371(6) . ?
Cd2 O2 2.206(4) . ?
Cd2 O3 2.239(4) . ?
Cd2 O1 2.293(5) . ?
Cd2 N3 2.351(5) . ?
Cd2 N2 2.387(6) . ?
Cl1 C13 1.715(13) . ?
Cl2 C17 1.758(12) . ?
Cl3 C34 1.758(14) . ?
Cl4 C30 1.729(13) . ?
Cl5 C47 1.740(9) . ?
Cl6 C51 1.764(11) . ?
O1 C1 1.345(8) . ?
O2 C18 1.328(8) . ?
O2 Cd1 2.257(5) 2 ?
O3 C35 1.338(8) . ?
N1 C9 1.303(9) . ?
N1 C6 1.395(9) . ?
N2 C26 1.336(10) . ?
N2 C23 1.362(8) . ?
N3 C43 1.310(8) . ?
N3 C40 1.368(8) . ?
C1 C2 1.350(10) . ?
C1 C6 1.455(9) . ?
C2 C3 1.413(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.335(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.405(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(10) . ?
C5 C7 1.406(10) . ?
C7 C8 1.360(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.440(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.460(11) . ?
C10 C11 1.327(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.423(12) . ?
C11 H11A 0.9500 . ?
C12 C17 1.394(15) . ?
C12 C13 1.405(13) . ?
C13 C14 1.420(16) . ?
C14 C15 1.332(19) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(18) . ?
C15 H15A 0.9500 . ?
C16 C17 1.360(14) . ?
C16 H16A 0.9500 . ?
C18 C19 1.393(9) . ?
C18 C23 1.432(10) . ?
C19 C20 1.407(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.338(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.410(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.413(9) . ?
C22 C24 1.424(11) . ?
C24 C25 1.347(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.443(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.415(11) . ?
C27 C28 1.298(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.514(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(16) . ?
C29 C34 1.408(15) . ?
C30 C31 1.370(13) . ?
C31 C32 1.40(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(19) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(15) . ?
C33 H33A 0.9500 . ?
C35 C36 1.397(9) . ?
C35 C40 1.443(9) . ?
C36 C37 1.404(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.335(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.403(10) . ?
C38 H38A 0.9500 . ?
C39 C41 1.419(11) . ?
C39 C40 1.421(9) . ?
C41 C42 1.346(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.410(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.461(10) . ?
C44 C45 1.321(10) . ?
C44 H44A 0.9500 . ?
C45 C46 1.480(10) . ?
C45 H45A 0.9500 . ?
C46 C51 1.382(12) . ?
C46 C47 1.407(12) . ?
C47 C48 1.397(12) . ?
C48 C49 1.336(15) . ?
C48 H48A 0.9500 . ?
C49 C50 1.388(15) . ?
C49 H49A 0.9500 . ?
C50 C51 1.356(12) . ?
C50 H50A 0.9500 . ?
O4 C52 1.46(3) . ?
C52 C52 1.44(4) 2 ?

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
O1 Cd1 O2 116.5(2) . 2 ?
O1 Cd1 O3 70.11(17) . . ?
O2 Cd1 O3 75.92(17) 2 . ?
O1 Cd1 N1 73.72(18) . . ?
O2 Cd1 N1 108.01(19) 2 . ?
O3 Cd1 N1 140.69(17) . . ?
O1 Cd1 I1 133.31(18) . . ?
O2 Cd1 I1 106.98(12) 2 . ?
O3 Cd1 I1 106.92(12) . . ?
N1 Cd1 I1 108.88(14) . . ?
O2 Cd2 O3 138.72(18) . . ?
O2 Cd2 O1 97.12(19) . . ?
O3 Cd2 O1 70.78(17) . . ?
O2 Cd2 N3 124.52(19) . . ?
O3 Cd2 N3 73.80(17) . . ?
O1 Cd2 N3 138.05(19) . . ?
O2 Cd2 N2 72.35(19) . . ?
O3 Cd2 N2 146.8(2) . . ?
O1 Cd2 N2 98.36(19) . . ?
N3 Cd2 N2 99.0(2) . . ?
C1 O1 Cd1 117.4(4) . . ?
C1 O1 Cd2 130.0(4) . . ?
Cd1 O1 Cd2 110.6(2) . . ?
C18 O2 Cd2 117.9(4) . . ?
C18 O2 Cd1 133.8(4) . 2 ?
Cd2 O2 Cd1 108.02(18) . 2 ?
C35 O3 Cd2 116.1(4) . . ?
C35 O3 Cd1 126.7(4) . . ?
Cd2 O3 Cd1 108.37(19) . . ?
C9 N1 C6 119.0(6) . . ?
C9 N1 Cd1 129.0(5) . . ?
C6 N1 Cd1 112.0(4) . . ?
C26 N2 C23 118.7(6) . . ?
C26 N2 Cd2 128.4(5) . . ?
C23 N2 Cd2 112.2(5) . . ?
C43 N3 C40 120.6(6) . . ?
C43 N3 Cd2 127.7(4) . . ?
C40 N3 Cd2 111.7(4) . . ?
O1 C1 C2 123.5(6) . . ?
O1 C1 C6 119.6(6) . . ?
C2 C1 C6 116.9(6) . . ?
C1 C2 C3 122.9(7) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 C7 117.6(7) . . ?
C4 C5 C7 122.9(7) . . ?
C5 C6 N1 122.5(6) . . ?
C5 C6 C1 120.1(6) . . ?
N1 C6 C1 117.2(6) . . ?
C8 C7 C5 120.4(8) . . ?
C8 C7 H7A 119.8 . . ?
C5 C7 H7A 119.8 . . ?
C7 C8 C9 118.9(7) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N1 C9 C8 121.4(7) . . ?
N1 C9 C10 119.7(7) . . ?
C8 C9 C10 118.8(7) . . ?
C11 C10 C9 126.0(8) . . ?
C11 C10 H10A 117.0 . . ?
C9 C10 H10A 117.0 . . ?
C10 C11 C12 129.8(9) . . ?
C10 C11 H11A 115.1 . . ?
C12 C11 H11A 115.1 . . ?
C17 C12 C13 114.0(9) . . ?
C17 C12 C11 126.3(9) . . ?
C13 C12 C11 119.7(10) . . ?
C12 C13 C14 121.4(12) . . ?
C12 C13 Cl1 119.5(8) . . ?
C14 C13 Cl1 118.8(10) . . ?
C15 C14 C13 119.5(13) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 121.7(12) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C17 C16 C15 118.2(13) . . ?
C17 C16 H16A 120.9 . . ?
C15 C16 H16A 120.9 . . ?
C16 C17 C12 125.1(11) . . ?
C16 C17 Cl2 115.5(10) . . ?
C12 C17 Cl2 119.3(8) . . ?
O2 C18 C19 122.9(7) . . ?
O2 C18 C23 120.1(6) . . ?
C19 C18 C23 116.9(6) . . ?
C18 C19 C20 122.1(7) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 121.7(7) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C21 C22 C23 118.4(7) . . ?
C21 C22 C24 123.3(7) . . ?
C23 C22 C24 118.3(7) . . ?
N2 C23 C22 122.5(7) . . ?
N2 C23 C18 116.9(6) . . ?
C22 C23 C18 120.5(6) . . ?
C25 C24 C22 118.6(7) . . ?
C25 C24 H24A 120.7 . . ?
C22 C24 H24A 120.7 . . ?
C24 C25 C26 120.5(8) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
N2 C26 C27 121.2(7) . . ?
N2 C26 C25 121.2(7) . . ?
C27 C26 C25 117.6(8) . . ?
C28 C27 C26 126.2(9) . . ?
C28 C27 H27A 116.9 . . ?
C26 C27 H27A 116.9 . . ?
C27 C28 C29 123.7(9) . . ?
C27 C28 H28A 118.2 . . ?
C29 C28 H28A 118.2 . . ?
C30 C29 C34 116.9(9) . . ?
C30 C29 C28 123.8(9) . . ?
C34 C29 C28 119.2(10) . . ?
C31 C30 C29 122.8(12) . . ?
C31 C30 Cl4 115.6(11) . . ?
C29 C30 Cl4 121.6(7) . . ?
C30 C31 C32 118.0(14) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C33 C32 C31 122.3(11) . . ?
C33 C32 H32A 118.9 . . ?
C31 C32 H32A 118.9 . . ?
C32 C33 C34 118.3(13) . . ?
C32 C33 H33A 120.9 . . ?
C34 C33 H33A 120.9 . . ?
C33 C34 C29 121.6(13) . . ?
C33 C34 Cl3 120.4(10) . . ?
C29 C34 Cl3 117.9(8) . . ?
O3 C35 C36 122.7(6) . . ?
O3 C35 C40 119.4(6) . . ?
C36 C35 C40 117.9(6) . . ?
C35 C36 C37 120.8(7) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C38 C37 C36 121.9(7) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 120.2(7) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C38 C39 C41 124.4(7) . . ?
C38 C39 C40 120.3(7) . . ?
C41 C39 C40 115.3(6) . . ?
N3 C40 C39 122.4(6) . . ?
N3 C40 C35 118.7(6) . . ?
C39 C40 C35 118.8(6) . . ?
C42 C41 C39 120.4(7) . . ?
C42 C41 H41A 119.8 . . ?
C39 C41 H41A 119.8 . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
N3 C43 C42 120.0(6) . . ?
N3 C43 C44 118.7(6) . . ?
C42 C43 C44 121.2(7) . . ?
C45 C44 C43 125.6(7) . . ?
C45 C44 H44A 117.2 . . ?
C43 C44 H44A 117.2 . . ?
C44 C45 C46 127.4(8) . . ?
C44 C45 H45A 116.3 . . ?
C46 C45 H45A 116.3 . . ?
C51 C46 C47 114.8(8) . . ?
C51 C46 C45 120.5(8) . . ?
C47 C46 C45 124.7(8) . . ?
C48 C47 C46 121.7(9) . . ?
C48 C47 Cl5 117.2(8) . . ?
C46 C47 Cl5 121.1(6) . . ?
C49 C48 C47 119.6(10) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 121.2(9) . . ?
C48 C49 H49A 119.4 . . ?
C50 C49 H49A 119.4 . . ?
C51 C50 C49 118.1(10) . . ?
C51 C50 H50A 120.9 . . ?
C49 C50 H50A 120.9 . . ?
C50 C51 C46 124.5(10) . . ?
C50 C51 Cl6 117.6(8) . . ?
C46 C51 Cl6 117.8(7) . . ?
C52 C52 O4 105(3) 2 . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.202
_database_code_depnum_ccdc_archive 'CCDC 923978'