# 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:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H72 Cd3 O20 P2'
_chemical_formula_weight         2040.76

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'
P P 0.1023 0.0942 '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   P2(1)/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                   13.4158(4)
_cell_length_b                   21.8551(6)
_cell_length_c                   14.4779(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.291(3)
_cell_angle_gamma                90.00
_cell_volume                     4241.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3298
_cell_measurement_theta_min      2.4675
_cell_measurement_theta_max      25

_exptl_crystal_description       rot
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2060
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;    

    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16486
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7459
_reflns_number_gt                5780
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+3.9696P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7459
_refine_ls_number_parameters     583
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_restrained_S_all      0.800
_refine_ls_shift/su_max          0.024
_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 0.67501(2) 0.019217(13) 0.826146(18) 0.03336(10) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.0000 1.0000 0.02923(11) Uani 1 2 d S . .
O10 O 0.6727(2) -0.01283(13) 0.98000(18) 0.0453(7) Uani 1 1 d . . .
O9 O 0.7940(2) -0.05118(13) 0.74583(18) 0.0458(7) Uani 1 1 d . . .
O8 O 0.7468(2) 0.03878(12) 0.69267(17) 0.0431(7) Uani 1 1 d . . .
C6 C 0.7596(3) 0.00878(17) 0.9998(3) 0.0344(9) Uani 1 1 d . . .
C7 C 0.5353(3) 0.11528(17) 0.8618(2) 0.0328(8) Uani 1 1 d . . .
C8 C 0.8379(3) -0.02463(17) 0.5929(2) 0.0310(8) Uani 1 1 d . . .
O7 O 0.5268(2) 0.07028(13) 1.10581(19) 0.0533(8) Uani 1 1 d . . .
O6 O 0.6209(2) 0.11893(13) 0.8338(2) 0.0504(7) Uani 1 1 d . . .
C12 C 0.4762(3) 0.17474(17) 0.8689(2) 0.0324(8) Uani 1 1 d . . .
C14 C 0.8071(3) -0.00739(16) 1.0923(2) 0.0326(8) Uani 1 1 d . . .
C15 C 0.7910(3) -0.01148(17) 0.6836(2) 0.0313(8) Uani 1 1 d . . .
O5 O 0.9508(2) -0.06461(14) 1.33719(17) 0.0502(8) Uani 1 1 d . . .
O4 O 0.4928(2) 0.06720(13) 0.8817(2) 0.0507(7) Uani 1 1 d . . .
C19 C 0.9557(3) -0.0168(2) 1.1901(3) 0.0493(11) Uani 1 1 d . . .
H19 H 1.0241 -0.0114 1.1997 0.059 Uiso 1 1 calc R . .
C20 C 0.9010(3) -0.04291(19) 1.2574(2) 0.0374(9) Uani 1 1 d . . .
C21 C 0.7531(3) -0.03408(17) 1.1612(2) 0.0334(8) Uani 1 1 d . . .
H21 H 0.6849 -0.0404 1.1514 0.040 Uiso 1 1 calc R . .
C22 C 0.8803(3) -0.08075(18) 0.5756(3) 0.0395(9) Uani 1 1 d . . .
H22 H 0.8843 -0.1101 0.6222 0.047 Uiso 1 1 calc R . .
C24 C 0.8345(3) 0.01930(18) 0.5235(3) 0.0387(9) Uani 1 1 d . . .
H24 H 0.8073 0.0576 0.5348 0.046 Uiso 1 1 calc R . .
C25 C 0.7987(3) -0.05134(18) 1.2439(2) 0.0378(9) Uani 1 1 d . . .
H25 H 0.7615 -0.0684 1.2903 0.045 Uiso 1 1 calc R . .
O2 O 0.8057(2) 0.03859(16) 0.94255(19) 0.0571(8) Uani 1 1 d . . .
C28 C 0.5981(3) 0.09663(16) 1.2511(3) 0.0343(8) Uani 1 1 d . . .
C31 C 0.3742(4) 0.2821(2) 0.8943(3) 0.0562(12) Uani 1 1 d . . .
C32 C 0.5138(3) 0.22996(18) 0.8396(3) 0.0398(9) Uani 1 1 d . . .
H32 H 0.5746 0.2308 0.8110 0.048 Uiso 1 1 calc R . .
O3 O 0.5592(2) -0.04769(13) 0.76944(19) 0.0477(7) Uani 1 1 d . . .
C36 C 0.3331(3) 0.2277(2) 0.9213(3) 0.0574(13) Uani 1 1 d . . .
H36 H 0.2708 0.2271 0.9472 0.069 Uiso 1 1 calc R . .
C37 C 0.9169(3) -0.09407(19) 0.4895(3) 0.0422(10) Uani 1 1 d . . .
H37 H 0.9450 -0.1321 0.4780 0.051 Uiso 1 1 calc R . .
C39 C 0.8711(3) 0.00650(19) 0.4377(3) 0.0417(10) Uani 1 1 d . . .
H39 H 0.8688 0.0360 0.3914 0.050 Uiso 1 1 calc R . .
O1 O 0.3304(3) 0.33670(17) 0.9199(3) 0.0848(12) Uani 1 1 d U . .
C43 C 0.5143(3) 0.06864(17) 1.1916(3) 0.0398(9) Uani 1 1 d . . .
C45 C 0.7665(3) 0.1329(2) 1.2662(3) 0.0525(11) Uani 1 1 d . . .
H45 H 0.8277 0.1403 1.2404 0.063 Uiso 1 1 calc R . .
C48 C 0.4633(4) 0.28326(19) 0.8520(3) 0.0508(11) Uani 1 1 d . . .
H48 H 0.4894 0.3201 0.8317 0.061 Uiso 1 1 calc R . .
C49 C 0.6884(3) 0.10902(18) 1.2133(3) 0.0421(10) Uani 1 1 d . . .
H49 H 0.6968 0.1011 1.1510 0.051 Uiso 1 1 calc R . .
C50 C 0.9088(3) 0.0015(2) 1.1079(3) 0.0429(10) Uani 1 1 d . . .
H50 H 0.9458 0.0199 1.0626 0.051 Uiso 1 1 calc R . .
C52 C 0.9110(3) -0.05020(19) 1.4217(2) 0.0378(9) Uani 1 1 d . . .
C54 C 0.1643(4) 0.3670(2) 0.8970(3) 0.0624(13) Uani 1 1 d . . .
H54 H 0.1564 0.3594 0.9595 0.075 Uiso 1 1 calc R . .
C55 C 0.2525(3) 0.3544(2) 0.8577(3) 0.0552(12) Uani 1 1 d . . .
C56 C 0.3841(3) 0.17449(19) 0.9102(3) 0.0434(10) Uani 1 1 d . . .
H56 H 0.3574 0.1378 0.9302 0.052 Uiso 1 1 calc R . .
C74 C 0.5871(3) 0.1090(2) 1.3433(3) 0.0514(11) Uani 1 1 d . . .
H74 H 0.5264 0.1010 1.3697 0.062 Uiso 1 1 calc R . .
P3 P 0.36775(7) 0.23446(4) 0.49654(7) 0.0323(2) Uani 1 1 d . . .
C13 C 0.4218(3) 0.16267(17) 0.5322(3) 0.0349(9) Uani 1 1 d . . .
C16 C 0.2587(3) 0.24280(17) 0.5643(2) 0.0341(8) Uani 1 1 d . . .
C23 C 0.3360(3) 0.23893(18) 0.3747(3) 0.0377(9) Uani 1 1 d . . .
C26 C 0.4594(3) 0.29297(17) 0.5216(3) 0.0357(9) Uani 1 1 d . . .
C30 C 0.1759(3) 0.2753(2) 0.5306(3) 0.0445(10) Uani 1 1 d . . .
H30 H 0.1771 0.2951 0.4737 0.053 Uiso 1 1 calc R . .
C34 C 0.5144(3) 0.16102(19) 0.5779(3) 0.0409(9) Uani 1 1 d . . .
H34 H 0.5516 0.1967 0.5854 0.049 Uiso 1 1 calc R . .
C35 C 0.3327(3) 0.1874(2) 0.3191(3) 0.0497(11) Uani 1 1 d . . .
H35 H 0.3451 0.1490 0.3446 0.060 Uiso 1 1 calc R . .
C38 C 0.1707(3) 0.2175(2) 0.7000(3) 0.0542(12) Uani 1 1 d . . .
H38 H 0.1689 0.1985 0.7574 0.065 Uiso 1 1 calc R . .
C40 C 0.5259(3) 0.3103(2) 0.4558(3) 0.0494(11) Uani 1 1 d . . .
H40 H 0.5202 0.2941 0.3965 0.059 Uiso 1 1 calc R . .
C44 C 0.3664(3) 0.10862(18) 0.5229(3) 0.0467(10) Uani 1 1 d . . .
H44 H 0.3036 0.1091 0.4933 0.056 Uiso 1 1 calc R . .
C46 C 0.2560(3) 0.2142(2) 0.6498(3) 0.0486(11) Uani 1 1 d . . .
H46 H 0.3115 0.1929 0.6732 0.058 Uiso 1 1 calc R . .
C47 C 0.0891(3) 0.2485(2) 0.6656(3) 0.0537(12) Uani 1 1 d . . .
H47 H 0.0313 0.2495 0.6990 0.064 Uiso 1 1 calc R . .
C51 C 0.4054(4) 0.0549(2) 0.5579(3) 0.0548(12) Uani 1 1 d . . .
H51 H 0.3692 0.0188 0.5510 0.066 Uiso 1 1 calc R . .
C53 C 0.6003(4) 0.3516(2) 0.4783(3) 0.0566(12) Uani 1 1 d . . .
H53 H 0.6439 0.3640 0.4335 0.068 Uiso 1 1 calc R . .
C57 C 0.6105(4) 0.3748(2) 0.5660(4) 0.0584(13) Uani 1 1 d . . .
H57 H 0.6612 0.4025 0.5809 0.070 Uiso 1 1 calc R . .
C60 C 0.3185(3) 0.2966(2) 0.3366(3) 0.0476(10) Uani 1 1 d . . .
H60 H 0.3209 0.3311 0.3742 0.057 Uiso 1 1 calc R . .
C61 C 0.5512(3) 0.1068(2) 0.6122(3) 0.0512(11) Uani 1 1 d . . .
H61 H 0.6138 0.1059 0.6421 0.061 Uiso 1 1 calc R . .
C63 C 0.4971(4) 0.0540(2) 0.6029(3) 0.0560(12) Uani 1 1 d . . .
H63 H 0.5225 0.0175 0.6272 0.067 Uiso 1 1 calc R . .
C67 C 0.3106(4) 0.1936(3) 0.2251(3) 0.0687(15) Uani 1 1 d . . .
H67 H 0.3071 0.1592 0.1872 0.082 Uiso 1 1 calc R . .
C68 C 0.2941(4) 0.2509(3) 0.1882(3) 0.0701(15) Uani 1 1 d . . .
H68 H 0.2804 0.2550 0.1250 0.084 Uiso 1 1 calc R . .
C69 C 0.0915(3) 0.2779(2) 0.5827(3) 0.0557(12) Uani 1 1 d . . .
H69 H 0.0361 0.2999 0.5610 0.067 Uiso 1 1 calc R . .
C71 C 0.2976(4) 0.3022(2) 0.2430(3) 0.0615(13) Uani 1 1 d . . .
H71 H 0.2859 0.3406 0.2171 0.074 Uiso 1 1 calc R . .
C72 C 0.4708(3) 0.3163(2) 0.6102(3) 0.0494(11) Uani 1 1 d . . .
H72 H 0.4274 0.3044 0.6554 0.059 Uiso 1 1 calc R . .
C73 C 0.5465(4) 0.3571(2) 0.6313(3) 0.0604(13) Uani 1 1 d . . .
H73 H 0.5539 0.3728 0.6909 0.072 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 0.03312(17) 0.04027(17) 0.02680(15) 0.00302(12) 0.00235(11) -0.00250(12)
Cd2 0.0281(2) 0.0338(2) 0.02577(19) 0.00262(16) 0.00070(15) -0.00490(15)
O10 0.0307(15) 0.073(2) 0.0315(14) 0.0040(14) -0.0038(12) -0.0003(14)
O9 0.0513(18) 0.0524(17) 0.0340(15) 0.0078(14) 0.0048(13) 0.0085(14)
O8 0.0495(17) 0.0451(16) 0.0355(14) 0.0049(13) 0.0104(13) 0.0116(14)
C6 0.031(2) 0.041(2) 0.0309(19) -0.0074(17) 0.0006(17) 0.0077(17)
C7 0.035(2) 0.042(2) 0.0210(17) -0.0010(16) -0.0012(15) -0.0050(17)
C8 0.0200(18) 0.044(2) 0.0285(19) -0.0007(17) -0.0043(14) 0.0030(16)
O7 0.078(2) 0.0455(17) 0.0366(16) -0.0052(14) -0.0002(15) -0.0252(16)
O6 0.0411(18) 0.0495(18) 0.0611(19) 0.0009(15) 0.0102(15) 0.0039(14)
C12 0.032(2) 0.040(2) 0.0248(18) 0.0003(16) -0.0027(15) -0.0045(16)
C14 0.035(2) 0.035(2) 0.0269(18) -0.0071(16) 0.0013(16) 0.0010(16)
C15 0.028(2) 0.040(2) 0.0256(18) -0.0013(17) -0.0055(15) -0.0012(16)
O5 0.0418(17) 0.081(2) 0.0272(14) -0.0037(14) -0.0031(12) 0.0194(15)
O4 0.0601(19) 0.0390(16) 0.0521(18) 0.0152(14) -0.0094(15) -0.0009(14)
C19 0.029(2) 0.083(3) 0.036(2) -0.007(2) -0.0038(18) -0.009(2)
C20 0.038(2) 0.051(2) 0.0223(18) -0.0077(18) -0.0023(16) 0.0064(19)
C21 0.029(2) 0.038(2) 0.034(2) -0.0015(17) 0.0016(16) -0.0029(16)
C22 0.044(2) 0.042(2) 0.033(2) 0.0055(18) -0.0032(17) 0.0069(19)
C24 0.043(2) 0.042(2) 0.031(2) -0.0020(18) 0.0029(17) 0.0045(18)
C25 0.034(2) 0.050(2) 0.0304(19) 0.0016(18) 0.0075(16) -0.0010(18)
O2 0.0543(19) 0.081(2) 0.0350(15) 0.0151(16) -0.0039(14) -0.0168(17)
C28 0.041(2) 0.0245(19) 0.037(2) -0.0013(16) 0.0042(17) -0.0004(16)
C31 0.060(3) 0.042(3) 0.066(3) -0.017(2) 0.006(2) 0.014(2)
C32 0.041(2) 0.042(2) 0.037(2) 0.0034(18) 0.0006(18) -0.0065(19)
O3 0.0397(17) 0.0536(17) 0.0500(17) -0.0062(15) 0.0040(14) -0.0125(14)
C36 0.047(3) 0.058(3) 0.069(3) -0.022(3) 0.023(2) -0.003(2)
C37 0.042(2) 0.049(2) 0.035(2) -0.0026(19) -0.0027(18) 0.0143(19)
C39 0.049(3) 0.046(2) 0.030(2) 0.0073(18) 0.0009(18) 0.0029(19)
O1 0.083(3) 0.078(2) 0.090(3) -0.037(2) -0.038(2) 0.041(2)
C43 0.050(3) 0.029(2) 0.040(2) -0.0036(18) 0.0012(19) -0.0025(18)
C45 0.038(3) 0.057(3) 0.062(3) 0.009(2) 0.004(2) -0.010(2)
C48 0.068(3) 0.032(2) 0.053(3) -0.001(2) 0.006(2) -0.009(2)
C49 0.047(3) 0.044(2) 0.036(2) 0.0014(19) 0.0050(19) -0.0065(19)
C50 0.031(2) 0.069(3) 0.029(2) -0.004(2) 0.0057(17) -0.0099(19)
C52 0.029(2) 0.061(3) 0.0228(18) -0.0056(18) -0.0034(15) 0.0036(18)
C54 0.055(3) 0.087(4) 0.045(3) 0.022(3) 0.000(2) -0.002(3)
C55 0.048(3) 0.064(3) 0.052(3) 0.004(2) -0.014(2) 0.010(2)
C56 0.041(2) 0.042(2) 0.047(2) -0.004(2) 0.0080(19) -0.0084(19)
C74 0.039(3) 0.071(3) 0.044(2) -0.011(2) 0.008(2) -0.003(2)
P3 0.0293(5) 0.0330(5) 0.0342(5) -0.0007(4) -0.0030(4) 0.0025(4)
C13 0.030(2) 0.038(2) 0.036(2) 0.0006(17) -0.0018(17) 0.0033(16)
C16 0.029(2) 0.037(2) 0.036(2) -0.0042(17) -0.0020(16) 0.0005(16)
C23 0.030(2) 0.044(2) 0.038(2) -0.0024(19) -0.0069(17) 0.0045(17)
C26 0.036(2) 0.031(2) 0.039(2) 0.0006(17) -0.0024(17) 0.0012(16)
C30 0.042(2) 0.056(3) 0.035(2) -0.003(2) -0.0069(18) 0.009(2)
C34 0.038(2) 0.043(2) 0.041(2) -0.0006(19) -0.0055(18) 0.0018(18)
C35 0.050(3) 0.052(3) 0.046(2) -0.008(2) -0.009(2) -0.001(2)
C38 0.055(3) 0.056(3) 0.053(3) 0.009(2) 0.014(2) 0.002(2)
C40 0.051(3) 0.052(3) 0.046(2) -0.006(2) 0.008(2) -0.008(2)
C44 0.035(2) 0.043(2) 0.061(3) -0.001(2) -0.008(2) 0.0014(18)
C46 0.044(3) 0.051(3) 0.051(3) 0.012(2) 0.005(2) 0.009(2)
C47 0.038(2) 0.070(3) 0.054(3) -0.012(2) 0.013(2) 0.001(2)
C51 0.058(3) 0.037(2) 0.070(3) 0.007(2) 0.001(2) -0.001(2)
C53 0.053(3) 0.051(3) 0.065(3) 0.005(2) 0.008(2) -0.015(2)
C57 0.057(3) 0.043(3) 0.074(3) 0.007(2) -0.014(3) -0.018(2)
C60 0.046(3) 0.053(3) 0.043(2) 0.002(2) -0.003(2) 0.013(2)
C61 0.048(3) 0.057(3) 0.048(2) 0.004(2) -0.015(2) 0.011(2)
C63 0.062(3) 0.049(3) 0.057(3) 0.013(2) -0.001(2) 0.016(2)
C67 0.081(4) 0.078(4) 0.046(3) -0.020(3) -0.014(3) 0.003(3)
C68 0.069(3) 0.103(4) 0.038(2) -0.001(3) -0.009(2) 0.016(3)
C69 0.039(3) 0.076(3) 0.051(3) -0.011(2) -0.003(2) 0.017(2)
C71 0.063(3) 0.074(3) 0.048(3) 0.014(3) -0.001(2) 0.022(3)
C72 0.056(3) 0.052(3) 0.040(2) -0.003(2) 0.003(2) -0.008(2)
C73 0.080(4) 0.053(3) 0.047(3) -0.007(2) -0.013(3) -0.021(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.235(2) . ?
Cd1 O3 2.264(3) . ?
Cd1 O6 2.301(3) . ?
Cd1 O10 2.336(3) . ?
Cd1 O2 2.420(3) . ?
Cd1 O9 2.533(3) . ?
Cd1 C15 2.718(4) . ?
Cd1 C6 2.726(4) . ?
Cd2 O7 2.189(3) 3_657 ?
Cd2 O7 2.189(3) . ?
Cd2 O4 2.255(3) . ?
Cd2 O4 2.255(3) 3_657 ?
Cd2 O10 2.363(3) 3_657 ?
Cd2 O10 2.363(3) . ?
O10 C6 1.279(5) . ?
O9 C15 1.250(4) . ?
O8 C15 1.257(4) . ?
C6 O2 1.239(5) . ?
C6 C14 1.503(5) . ?
C7 O4 1.235(4) . ?
C7 O6 1.236(4) . ?
C7 C12 1.528(5) . ?
C8 C22 1.379(5) . ?
C8 C24 1.389(5) . ?
C8 C15 1.506(5) . ?
O7 C43 1.260(5) . ?
C12 C32 1.381(5) . ?
C12 C56 1.393(5) . ?
C14 C21 1.386(5) . ?
C14 C50 1.388(5) . ?
O5 C52 1.390(4) . ?
O5 C20 1.395(4) . ?
C19 C20 1.367(6) . ?
C19 C50 1.383(6) . ?
C19 H19 0.9300 . ?
C20 C25 1.391(5) . ?
C21 C25 1.375(5) . ?
C21 H21 0.9300 . ?
C22 C37 1.389(5) . ?
C22 H22 0.9300 . ?
C24 C39 1.382(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C28 C49 1.375(5) . ?
C28 C74 1.376(5) . ?
C28 C43 1.518(5) . ?
C31 C48 1.365(6) . ?
C31 C36 1.375(6) . ?
C31 O1 1.387(5) . ?
C32 C48 1.363(6) . ?
C32 H32 0.9300 . ?
O3 C43 1.243(5) 3_657 ?
C36 C56 1.361(6) . ?
C36 H36 0.9300 . ?
C37 C52 1.373(5) 1_554 ?
C37 H37 0.9300 . ?
C39 C52 1.373(6) 1_554 ?
C39 H39 0.9300 . ?
O1 C55 1.406(5) . ?
C43 O3 1.243(5) 3_657 ?
C45 C55 1.374(6) 4_666 ?
C45 C49 1.375(6) . ?
C45 H45 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C52 C39 1.373(6) 1_556 ?
C52 C37 1.373(5) 1_556 ?
C54 C55 1.361(6) . ?
C54 C74 1.374(6) 4_565 ?
C54 H54 0.9300 . ?
C55 C45 1.374(6) 4_565 ?
C56 H56 0.9300 . ?
C74 C54 1.374(6) 4_666 ?
C74 H74 0.9300 . ?
P3 C13 1.796(4) . ?
P3 C26 1.801(4) . ?
P3 C23 1.800(4) . ?
P3 C16 1.803(4) . ?
C13 C34 1.385(5) . ?
C13 C44 1.399(5) . ?
C16 C46 1.388(5) . ?
C16 C30 1.392(5) . ?
C23 C35 1.383(5) . ?
C23 C60 1.392(6) . ?
C26 C72 1.382(5) . ?
C26 C40 1.384(6) . ?
C30 C69 1.386(6) . ?
C30 H30 0.9300 . ?
C34 C61 1.368(6) . ?
C34 H34 0.9300 . ?
C35 C67 1.388(6) . ?
C35 H35 0.9300 . ?
C38 C47 1.365(6) . ?
C38 C46 1.381(6) . ?
C38 H38 0.9300 . ?
C40 C53 1.375(6) . ?
C40 H40 0.9300 . ?
C44 C51 1.374(6) . ?
C44 H44 0.9300 . ?
C46 H46 0.9300 . ?
C47 C69 1.363(6) . ?
C47 H47 0.9300 . ?
C51 C63 1.369(6) . ?
C51 H51 0.9300 . ?
C53 C57 1.369(6) . ?
C53 H53 0.9300 . ?
C57 C73 1.358(7) . ?
C57 H57 0.9300 . ?
C60 C71 1.379(6) . ?
C60 H60 0.9300 . ?
C61 C63 1.368(6) . ?
C61 H61 0.9300 . ?
C63 H63 0.9300 . ?
C67 C68 1.377(7) . ?
C67 H67 0.9300 . ?
C68 C71 1.373(7) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C72 C73 1.378(6) . ?
C72 H72 0.9300 . ?
C73 H73 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
O8 Cd1 O3 97.09(10) . . ?
O8 Cd1 O6 90.46(10) . . ?
O3 Cd1 O6 114.58(10) . . ?
O8 Cd1 O10 154.73(10) . . ?
O3 Cd1 O10 96.72(10) . . ?
O6 Cd1 O10 102.83(10) . . ?
O8 Cd1 O2 104.08(10) . . ?
O3 Cd1 O2 146.43(11) . . ?
O6 Cd1 O2 91.26(11) . . ?
O10 Cd1 O2 54.93(10) . . ?
O8 Cd1 O9 54.40(9) . . ?
O3 Cd1 O9 82.94(10) . . ?
O6 Cd1 O9 143.43(10) . . ?
O10 Cd1 O9 106.75(9) . . ?
O2 Cd1 O9 88.50(10) . . ?
O8 Cd1 C15 27.24(10) . . ?
O3 Cd1 C15 88.32(10) . . ?
O6 Cd1 C15 117.48(11) . . ?
O10 Cd1 C15 132.82(10) . . ?
O2 Cd1 C15 98.69(10) . . ?
O9 Cd1 C15 27.26(9) . . ?
O8 Cd1 C6 129.46(11) . . ?
O3 Cd1 C6 122.32(11) . . ?
O6 Cd1 C6 98.94(11) . . ?
O10 Cd1 C6 27.94(10) . . ?
O2 Cd1 C6 27.03(10) . . ?
O9 Cd1 C6 97.23(10) . . ?
C15 Cd1 C6 116.73(11) . . ?
O7 Cd2 O7 180.0 3_657 . ?
O7 Cd2 O4 85.68(11) 3_657 . ?
O7 Cd2 O4 94.32(11) . . ?
O7 Cd2 O4 94.32(11) 3_657 3_657 ?
O7 Cd2 O4 85.68(11) . 3_657 ?
O4 Cd2 O4 180.000(1) . 3_657 ?
O7 Cd2 O10 91.99(11) 3_657 3_657 ?
O7 Cd2 O10 88.01(11) . 3_657 ?
O4 Cd2 O10 90.19(10) . 3_657 ?
O4 Cd2 O10 89.81(10) 3_657 3_657 ?
O7 Cd2 O10 88.01(11) 3_657 . ?
O7 Cd2 O10 91.99(11) . . ?
O4 Cd2 O10 89.81(10) . . ?
O4 Cd2 O10 90.19(10) 3_657 . ?
O10 Cd2 O10 180.00(12) 3_657 . ?
C6 O10 Cd1 93.2(2) . . ?
C6 O10 Cd2 144.9(2) . . ?
Cd1 O10 Cd2 97.56(10) . . ?
C15 O9 Cd1 84.6(2) . . ?
C15 O8 Cd1 98.3(2) . . ?
O2 C6 O10 121.3(3) . . ?
O2 C6 C14 120.9(3) . . ?
O10 C6 C14 117.6(3) . . ?
O2 C6 Cd1 62.6(2) . . ?
O10 C6 Cd1 58.85(19) . . ?
C14 C6 Cd1 171.1(3) . . ?
O4 C7 O6 125.1(4) . . ?
O4 C7 C12 117.5(3) . . ?
O6 C7 C12 117.3(3) . . ?
C22 C8 C24 119.0(3) . . ?
C22 C8 C15 121.2(3) . . ?
C24 C8 C15 119.7(3) . . ?
C43 O7 Cd2 130.2(3) . . ?
C7 O6 Cd1 104.7(2) . . ?
C32 C12 C56 118.4(4) . . ?
C32 C12 C7 121.7(3) . . ?
C56 C12 C7 119.8(3) . . ?
C21 C14 C50 118.8(3) . . ?
C21 C14 C6 121.7(3) . . ?
C50 C14 C6 119.5(3) . . ?
O9 C15 O8 122.2(3) . . ?
O9 C15 C8 119.6(3) . . ?
O8 C15 C8 118.2(3) . . ?
O9 C15 Cd1 68.1(2) . . ?
O8 C15 Cd1 54.45(18) . . ?
C8 C15 Cd1 168.8(2) . . ?
C52 O5 C20 117.6(3) . . ?
C7 O4 Cd2 136.5(3) . . ?
C20 C19 C50 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C50 C19 H19 120.2 . . ?
C19 C20 O5 118.6(3) . . ?
C19 C20 C25 120.7(3) . . ?
O5 C20 C25 120.6(3) . . ?
C25 C21 C14 121.0(3) . . ?
C25 C21 H21 119.5 . . ?
C14 C21 H21 119.5 . . ?
C8 C22 C37 120.8(4) . . ?
C8 C22 H22 119.6 . . ?
C37 C22 H22 119.6 . . ?
C39 C24 C8 120.5(4) . . ?
C39 C24 H24 119.8 . . ?
C8 C24 H24 119.8 . . ?
C21 C25 C20 119.2(3) . . ?
C21 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C6 O2 Cd1 90.4(2) . . ?
C49 C28 C74 118.5(4) . . ?
C49 C28 C43 119.9(3) . . ?
C74 C28 C43 121.6(4) . . ?
C48 C31 C36 120.8(4) . . ?
C48 C31 O1 119.4(4) . . ?
C36 C31 O1 119.3(4) . . ?
C48 C32 C12 121.1(4) . . ?
C48 C32 H32 119.4 . . ?
C12 C32 H32 119.4 . . ?
C43 O3 Cd1 128.2(3) 3_657 . ?
C56 C36 C31 119.7(4) . . ?
C56 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C52 C37 C22 118.9(4) 1_554 . ?
C52 C37 H37 120.5 1_554 . ?
C22 C37 H37 120.5 . . ?
C52 C39 C24 119.3(4) 1_554 . ?
C52 C39 H39 120.3 1_554 . ?
C24 C39 H39 120.3 . . ?
C31 O1 C55 112.2(4) . . ?
O3 C43 O7 126.6(4) 3_657 . ?
O3 C43 C28 118.3(3) 3_657 . ?
O7 C43 C28 115.1(4) . . ?
C55 C45 C49 118.9(4) 4_666 . ?
C55 C45 H45 120.6 4_666 . ?
C49 C45 H45 120.6 . . ?
C32 C48 C31 119.4(4) . . ?
C32 C48 H48 120.3 . . ?
C31 C48 H48 120.3 . . ?
C45 C49 C28 121.1(4) . . ?
C45 C49 H49 119.4 . . ?
C28 C49 H49 119.4 . . ?
C19 C50 C14 120.7(4) . . ?
C19 C50 H50 119.7 . . ?
C14 C50 H50 119.7 . . ?
C39 C52 C37 121.4(3) 1_556 1_556 ?
C39 C52 O5 121.3(4) 1_556 . ?
C37 C52 O5 117.3(4) 1_556 . ?
C55 C54 C74 119.3(4) . 4_565 ?
C55 C54 H54 120.4 . . ?
C74 C54 H54 120.4 4_565 . ?
C54 C55 C45 121.1(4) . 4_565 ?
C54 C55 O1 115.1(4) . . ?
C45 C55 O1 123.1(4) 4_565 . ?
C36 C56 C12 120.4(4) . . ?
C36 C56 H56 119.8 . . ?
C12 C56 H56 119.8 . . ?
C54 C74 C28 121.1(4) 4_666 . ?
C54 C74 H74 119.5 4_666 . ?
C28 C74 H74 119.5 . . ?
C13 P3 C26 107.32(17) . . ?
C13 P3 C23 113.94(18) . . ?
C26 P3 C23 106.96(18) . . ?
C13 P3 C16 105.02(18) . . ?
C26 P3 C16 112.38(17) . . ?
C23 P3 C16 111.27(17) . . ?
C34 C13 C44 119.1(4) . . ?
C34 C13 P3 120.3(3) . . ?
C44 C13 P3 120.2(3) . . ?
C46 C16 C30 119.6(4) . . ?
C46 C16 P3 119.4(3) . . ?
C30 C16 P3 120.9(3) . . ?
C35 C23 C60 120.3(4) . . ?
C35 C23 P3 121.8(3) . . ?
C60 C23 P3 117.8(3) . . ?
C72 C26 C40 119.2(4) . . ?
C72 C26 P3 119.8(3) . . ?
C40 C26 P3 120.6(3) . . ?
C69 C30 C16 119.1(4) . . ?
C69 C30 H30 120.4 . . ?
C16 C30 H30 120.4 . . ?
C61 C34 C13 120.0(4) . . ?
C61 C34 H34 120.0 . . ?
C13 C34 H34 120.0 . . ?
C23 C35 C67 119.5(4) . . ?
C23 C35 H35 120.2 . . ?
C67 C35 H35 120.2 . . ?
C47 C38 C46 120.2(4) . . ?
C47 C38 H38 119.9 . . ?
C46 C38 H38 119.9 . . ?
C53 C40 C26 119.9(4) . . ?
C53 C40 H40 120.0 . . ?
C26 C40 H40 120.0 . . ?
C51 C44 C13 119.5(4) . . ?
C51 C44 H44 120.2 . . ?
C13 C44 H44 120.2 . . ?
C38 C46 C16 119.8(4) . . ?
C38 C46 H46 120.1 . . ?
C16 C46 H46 120.1 . . ?
C38 C47 C69 120.5(4) . . ?
C38 C47 H47 119.7 . . ?
C69 C47 H47 119.7 . . ?
C63 C51 C44 120.6(4) . . ?
C63 C51 H51 119.7 . . ?
C44 C51 H51 119.7 . . ?
C57 C53 C40 120.4(4) . . ?
C57 C53 H53 119.8 . . ?
C40 C53 H53 119.8 . . ?
C73 C57 C53 119.9(4) . . ?
C73 C57 H57 120.1 . . ?
C53 C57 H57 120.1 . . ?
C71 C60 C23 119.6(4) . . ?
C71 C60 H60 120.2 . . ?
C23 C60 H60 120.2 . . ?
C63 C61 C34 120.9(4) . . ?
C63 C61 H61 119.6 . . ?
C34 C61 H61 119.6 . . ?
C61 C63 C51 119.8(4) . . ?
C61 C63 H63 120.1 . . ?
C51 C63 H63 120.1 . . ?
C68 C67 C35 119.5(5) . . ?
C68 C67 H67 120.2 . . ?
C35 C67 H67 120.2 . . ?
C71 C68 C67 121.2(4) . . ?
C71 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C47 C69 C30 120.6(4) . . ?
C47 C69 H69 119.7 . . ?
C30 C69 H69 119.7 . . ?
C68 C71 C60 119.8(5) . . ?
C68 C71 H71 120.1 . . ?
C60 C71 H71 120.1 . . ?
C73 C72 C26 119.8(4) . . ?
C73 C72 H72 120.1 . . ?
C26 C72 H72 120.1 . . ?
C57 C73 C72 120.7(4) . . ?
C57 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 962615'
#######################################################################
#
#                 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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H68 Cd3 N O20'
_chemical_formula_weight         1604.47

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.1394(7)
_cell_length_b                   16.5670(7)
_cell_length_c                   17.8680(7)
_cell_angle_alpha                95.399(3)
_cell_angle_beta                 97.074(3)
_cell_angle_gamma                102.332(4)
_cell_volume                     4311.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3298
_cell_measurement_theta_min      2.4675
_cell_measurement_theta_max      25

_exptl_crystal_description       rot
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1622
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;    

    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_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  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29133
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15121
_reflns_number_gt                11695
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.007 -0.030 0.494 1308.5 265.5


_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^)+(0.1497P)^2^+9.1519P] 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         15121
_refine_ls_number_parameters     872
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2624
_refine_ls_wR_factor_gt          0.2448
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.058
_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 0.31397(3) 0.01764(4) -0.63377(3) 0.04697(18) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.0000 -0.5000 0.0413(2) Uani 1 2 d S . .
Cd3 Cd 1.0000 0.5000 0.0000 0.0470(2) Uani 1 2 d S . .
Cd4 Cd 1.86837(6) 0.63416(4) 0.07436(5) 0.0755(2) Uani 1 1 d . . .
C5 C 0.3446(15) -0.0295(12) 0.0224(8) 0.151(8) Uani 1 1 d U . .
H5A H 0.3020 -0.0266 -0.0212 0.226 Uiso 1 1 calc RU . .
H5B H 0.3494 -0.0861 0.0242 0.226 Uiso 1 1 calc RU . .
H5C H 0.4034 0.0046 0.0188 0.226 Uiso 1 1 calc RU . .
C6 C 0.1942(10) 0.2918(13) 0.3665(9) 0.134(4) Uani 1 1 d U . .
H6A H 0.1322 0.2585 0.3603 0.160 Uiso 1 1 calc RU . .
H6B H 0.2327 0.2653 0.3989 0.160 Uiso 1 1 calc RU . .
C7 C 0.5924(10) 0.3029(11) 0.3095(14) 0.171(10) Uani 1 1 d U . .
H7A H 0.5924 0.2454 0.2961 0.256 Uiso 1 1 calc RU . .
H7B H 0.5871 0.3124 0.3624 0.256 Uiso 1 1 calc RU . .
H7C H 0.6485 0.3373 0.3000 0.256 Uiso 1 1 calc RU . .
C8 C 0.2257(9) 0.2934(12) 0.2903(9) 0.133(3) Uani 1 1 d U . .
H8A H 0.1850 0.3166 0.2567 0.160 Uiso 1 1 calc RU . .
H8B H 0.2865 0.3293 0.2958 0.160 Uiso 1 1 calc RU . .
C9 C 1.5739(9) 0.6868(8) 0.1418(9) 0.1063(16) Uani 1 1 d U . .
H9 H 1.5777 0.6348 0.1557 0.128 Uiso 1 1 calc R . .
C10 C 0.5138(9) 0.3854(7) -0.3848(8) 0.1074(18) Uani 1 1 d U . .
C11 C 0.7689(11) 0.4773(8) -0.2276(10) 0.130(2) Uani 1 1 d U . .
H11 H 0.8262 0.4687 -0.2346 0.155 Uiso 1 1 calc R . .
C12 C 1.4949(9) 0.7204(8) 0.1529(9) 0.1066(16) Uani 1 1 d U . .
H12 H 1.4462 0.6888 0.1721 0.128 Uiso 1 1 calc R . .
C13 C 0.6941(10) 0.4571(8) -0.2868(10) 0.130(2) Uani 1 1 d U . .
H13 H 0.7004 0.4297 -0.3330 0.156 Uiso 1 1 calc R . .
C14 C 0.5931(11) 0.5013(8) -0.2053(10) 0.130(2) Uani 1 1 d U . .
H14 H 0.5345 0.5039 -0.1965 0.155 Uiso 1 1 calc R . .
C15 C 0.6132(11) 0.4769(8) -0.2777(11) 0.130(2) Uani 1 1 d U . .
C16 C 0.4721(9) 0.3881(7) -0.4590(8) 0.1070(18) Uani 1 1 d U . .
H16 H 0.4674 0.4389 -0.4752 0.128 Uiso 1 1 calc R . .
C17 C 0.5110(8) 0.3247(8) 0.2614(9) 0.100(2) Uani 1 1 d U . .
H17A H 0.5308 0.3465 0.2162 0.121 Uiso 1 1 calc RU . .
H17B H 0.4905 0.3678 0.2904 0.121 Uiso 1 1 calc RU . .
C18 C 0.5325(9) 0.3111(7) -0.3676(8) 0.1069(18) Uani 1 1 d U . .
H18 H 0.5692 0.3100 -0.3222 0.128 Uiso 1 1 calc R . .
C19 C 0.3134(9) -0.0003(8) 0.0894(7) 0.0897(19) Uani 1 1 d U . .
H19A H 0.3565 -0.0048 0.1329 0.108 Uiso 1 1 calc RU . .
H19B H 0.2553 -0.0369 0.0933 0.108 Uiso 1 1 calc RU . .
C20 C 1.4920(9) 0.7974(8) 0.1356(9) 0.1062(16) Uani 1 1 d U . .
C21 C 0.6617(10) 0.5195(8) -0.1528(10) 0.129(2) Uani 1 1 d U . .
H41 H 0.6526 0.5412 -0.1052 0.155 Uiso 1 1 calc R . .
C22 C 1.3002(8) 0.7308(6) 0.0796(7) 0.0818(12) Uani 1 1 d U . .
H22 H 1.3393 0.7111 0.0500 0.098 Uiso 1 1 calc R . .
C23 C -0.0595(11) 0.1282(9) 0.0299(8) 0.117(5) Uani 1 1 d U . .
H23A H -0.0959 0.1438 -0.0118 0.175 Uiso 1 1 calc RU . .
H23B H -0.0888 0.1316 0.0745 0.175 Uiso 1 1 calc RU . .
H23C H -0.0534 0.0722 0.0176 0.175 Uiso 1 1 calc RU . .
C24 C 1.5589(9) 0.8397(8) 0.1043(9) 0.1060(16) Uani 1 1 d U . .
H24 H 1.5563 0.8926 0.0920 0.127 Uiso 1 1 calc R . .
C25 C 1.6422(9) 0.7328(7) 0.1106(9) 0.1055(16) Uani 1 1 d U . .
C26 C 0.7524(11) 0.5093(8) -0.1612(10) 0.129(2) Uani 1 1 d U . .
C27 C 0.0796(7) -0.4524(7) -0.2815(6) 0.0766(11) Uani 1 1 d U . .
H27 H 0.0928 -0.5007 -0.3036 0.092 Uiso 1 1 calc R . .
C28 C 0.8199(11) 0.5305(8) -0.0924(10) 0.128(2) Uani 1 1 d U . .
C29 C 0.2279(10) 0.2090(13) 0.2558(9) 0.132(4) Uani 1 1 d U . .
H29A H 0.1665 0.1744 0.2509 0.159 Uiso 1 1 calc RU . .
H29B H 0.2666 0.1862 0.2915 0.159 Uiso 1 1 calc RU . .
C30 C 0.4301(8) 0.2476(8) 0.2376(9) 0.100(2) Uani 1 1 d U . .
H30A H 0.4534 0.2023 0.2151 0.120 Uiso 1 1 calc RU . .
H30B H 0.4063 0.2304 0.2830 0.120 Uiso 1 1 calc RU . .
C31 C 0.3012(9) 0.0881(8) 0.0944(7) 0.0890(18) Uani 1 1 d U . .
H31A H 0.3587 0.1254 0.0899 0.107 Uiso 1 1 calc RU . .
H31B H 0.2563 0.0929 0.0524 0.107 Uiso 1 1 calc RU . .
C32 C 0.0331(8) 0.1860(7) 0.0447(6) 0.0802(17) Uani 1 1 d U . .
H32A H 0.0590 0.1880 -0.0023 0.096 Uiso 1 1 calc RU . .
H32B H 0.0270 0.2417 0.0617 0.096 Uiso 1 1 calc RU . .
C33 C 0.3513(8) 0.2608(8) 0.1815(9) 0.099(2) Uani 1 1 d U . .
H33A H 0.3433 0.3168 0.1940 0.119 Uiso 1 1 calc RU . .
H33B H 0.3683 0.2571 0.1310 0.119 Uiso 1 1 calc RU . .
C34 C 0.1913(8) 0.2191(7) 0.1182(6) 0.0804(17) Uani 1 1 d U . .
H34A H 0.2167 0.2190 0.0709 0.097 Uiso 1 1 calc RU . .
H34B H 0.1831 0.2748 0.1319 0.097 Uiso 1 1 calc RU . .
C35 C 0.0978(8) 0.1592(7) 0.1043(6) 0.0802(17) Uani 1 1 d U . .
H35A H 0.1043 0.1037 0.0874 0.096 Uiso 1 1 calc RU . .
H35B H 0.0722 0.1573 0.1514 0.096 Uiso 1 1 calc RU . .
C36 C 0.2717(9) 0.1130(7) 0.1656(7) 0.0883(19) Uani 1 1 d U . .
H36A H 0.3155 0.1045 0.2068 0.106 Uiso 1 1 calc RU . .
H36B H 0.2137 0.0757 0.1685 0.106 Uiso 1 1 calc RU . .
C37 C 0.4375(9) 0.3140(7) -0.5089(8) 0.1058(18) Uani 1 1 d U . .
H37 H 0.4057 0.3156 -0.5565 0.127 Uiso 1 1 calc R . .
C38 C 0.0642(7) -0.3920(6) -0.3256(6) 0.0763(11) Uani 1 1 d U . .
H38 H 0.0652 -0.4002 -0.3777 0.092 Uiso 1 1 calc R . .
C39 C 1.2100(8) 0.6983(6) 0.0653(7) 0.0811(12) Uani 1 1 d U . .
H39 H 1.1869 0.6537 0.0273 0.097 Uiso 1 1 calc R . .
C40 C 0.0722(6) -0.1982(5) -0.4426(5) 0.0610(9) Uani 1 1 d U . .
H40 H 0.0100 -0.2059 -0.4596 0.073 Uiso 1 1 calc R . .
C41 C 0.0932(8) -0.5085(7) -0.1582(6) 0.0764(12) Uani 1 1 d U . .
C42 C 1.3350(8) 0.7947(6) 0.1396(7) 0.0816(12) Uani 1 1 d U . .
C43 C 0.4978(9) 0.2373(7) -0.4167(8) 0.1056(18) Uani 1 1 d U . .
H43 H 0.5064 0.1869 -0.4018 0.127 Uiso 1 1 calc R . .
C44 C 1.1867(8) 0.7946(6) 0.1658(7) 0.0803(12) Uani 1 1 d U . .
H44 H 1.1472 0.8161 0.1937 0.096 Uiso 1 1 calc R . .
C45 C 1.7267(9) 0.7003(8) 0.0965(10) 0.1052(17) Uani 1 1 d U . .
C46 C 0.4505(9) 0.2394(7) -0.4877(8) 0.1046(18) Uani 1 1 d U . .
C47 C 1.1517(8) 0.7301(6) 0.1059(7) 0.0800(11) Uani 1 1 d U . .
C48 C 0.0754(8) -0.4421(6) -0.2044(6) 0.0762(10) Uani 1 1 d U . .
C49 C 0.0474(8) -0.3192(6) -0.2927(6) 0.0756(11) Uani 1 1 d U . .
C50 C 1.0542(8) 0.6976(6) 0.0858(7) 0.0794(12) Uani 1 1 d U . .
C51 C 1.2766(8) 0.8248(6) 0.1825(7) 0.0809(12) Uani 1 1 d U . .
H51 H 1.3000 0.8663 0.2232 0.097 Uiso 1 1 calc R . .
C52 C 0.0437(7) -0.3083(7) -0.2146(6) 0.0756(11) Uani 1 1 d U . .
H52 H 0.0328 -0.2591 -0.1920 0.091 Uiso 1 1 calc R . .
C53 C 0.0999(6) -0.2253(5) -0.3778(5) 0.0605(9) Uani 1 1 d U . .
C54 C 1.6322(9) 0.8079(7) 0.0896(9) 0.1055(16) Uani 1 1 d U . .
H54 H 1.6762 0.8382 0.0647 0.127 Uiso 1 1 calc R . .
C55 C 0.0562(7) -0.3699(6) -0.1715(6) 0.0758(11) Uani 1 1 d U . .
H55 H 0.0517 -0.3634 -0.1199 0.091 Uiso 1 1 calc R . .
C56 C 0.1356(6) -0.1587(5) -0.4845(5) 0.0605(9) Uani 1 1 d U . .
H56 H 0.1160 -0.1396 -0.5295 0.073 Uiso 1 1 calc R . .
C57 C -0.3499(5) 0.0451(5) -0.8201(4) 0.0534(8) Uani 1 1 d U . .
H57 H -0.3401 0.0748 -0.8611 0.064 Uiso 1 1 calc R . .
C58 C 0.1930(6) -0.2147(5) -0.3511(5) 0.0601(9) Uani 1 1 d U . .
H58 H 0.2116 -0.2342 -0.3060 0.072 Uiso 1 1 calc R . .
C59 C -0.0078(5) 0.0490(5) -0.7016(4) 0.0530(8) Uani 1 1 d U . .
H59 H 0.0177 0.0841 -0.6569 0.064 Uiso 1 1 calc R . .
C60 C -0.3023(5) -0.0441(5) -0.7311(4) 0.0536(8) Uani 1 1 d U . .
H60 H -0.2611 -0.0748 -0.7135 0.064 Uiso 1 1 calc R . .
C61 C -0.4262(5) 0.0462(5) -0.7845(4) 0.0528(8) Uani 1 1 d U . .
H61 H -0.4672 0.0772 -0.8018 0.063 Uiso 1 1 calc R . .
C62 C 0.2568(6) -0.1751(5) -0.3923(5) 0.0600(9) Uani 1 1 d U . .
H62 H 0.3188 -0.1671 -0.3747 0.072 Uiso 1 1 calc R . .
C63 C 0.4068(9) 0.1597(7) -0.5379(8) 0.1033(18) Uani 1 1 d U . .
C64 C 0.2982(6) -0.1031(5) -0.5037(5) 0.0596(10) Uani 1 1 d U . .
C65 C -0.2885(5) -0.0007(5) -0.7941(4) 0.0535(8) Uani 1 1 d U . .
C66 C 0.2289(6) -0.1475(5) -0.4594(5) 0.0598(8) Uani 1 1 d U . .
C67 C 0.0057(5) -0.0515(5) -0.8021(4) 0.0530(8) Uani 1 1 d U . .
H67 H 0.0403 -0.0839 -0.8253 0.064 Uiso 1 1 calc R . .
C68 C -0.1335(5) -0.0064(5) -0.8001(4) 0.0533(8) Uani 1 1 d U . .
C69 C -0.3775(5) -0.0407(5) -0.6957(5) 0.0534(8) Uani 1 1 d U . .
H69 H -0.3851 -0.0673 -0.6526 0.064 Uiso 1 1 calc R . .
C70 C -0.0838(5) -0.0557(5) -0.8351(4) 0.0535(8) Uani 1 1 d U . .
H70 H -0.1094 -0.0910 -0.8796 0.064 Uiso 1 1 calc R . .
C71 C -0.0974(5) 0.0459(5) -0.7336(4) 0.0532(8) Uani 1 1 d U . .
H71 H -0.1320 0.0784 -0.7107 0.064 Uiso 1 1 calc R . .
C72 C -0.4422(5) 0.0017(5) -0.7230(4) 0.0527(8) Uani 1 1 d U . .
C73 C 0.0437(5) 0.0001(5) -0.7356(4) 0.0522(8) Uani 1 1 d U . .
C74 C -0.5260(5) 0.0001(5) -0.6882(4) 0.0525(9) Uani 1 1 d U . .
C75 C 0.1393(5) 0.0037(5) -0.6990(4) 0.0517(9) Uani 1 1 d U . .
O21 O 0.5550(16) 0.4633(8) -0.3511(14) 0.40(2) Uani 1 1 d . . .
O20 O 1.7333(8) 0.6322(6) 0.1209(9) 0.159(6) Uani 1 1 d . . .
O19 O 0.1023(8) -0.5764(5) -0.1902(5) 0.121(3) Uani 1 1 d . . .
O18 O 1.4241(6) 0.8339(6) 0.1576(8) 0.137(4) Uani 1 1 d . . .
O17 O 0.8032(7) 0.5800(6) -0.0403(6) 0.115(3) Uani 1 1 d . . .
O16 O 0.9997(5) 0.7279(4) 0.1248(4) 0.0800(18) Uani 1 1 d . . .
O15 O 0.0331(4) -0.2578(4) -0.3350(4) 0.0774(18) Uani 1 1 d . . .
O14 O 1.0196(5) 0.6411(4) 0.0303(4) 0.0700(16) Uani 1 1 d . . .
O13 O 0.3678(4) 0.1645(4) -0.6029(4) 0.0710(17) Uani 1 1 d . . .
O12 O 0.1019(5) -0.4947(5) -0.0860(4) 0.0756(18) Uani 1 1 d . . .
O11 O 0.1706(4) 0.0524(5) -0.6394(4) 0.076(2) Uani 1 1 d . . .
O10 O 1.7797(5) 0.7378(4) 0.0631(4) 0.0693(16) Uani 1 1 d . . .
O9 O 0.2669(4) -0.0812(4) -0.5663(3) 0.0711(17) Uani 1 1 d . . .
O8 O 0.8902(4) 0.5022(3) -0.0930(3) 0.0596(13) Uani 1 1 d . . .
O7 O 0.4065(3) 0.0934(4) -0.5129(3) 0.0591(14) Uani 1 1 d . . .
O6 O -0.5387(3) -0.0374(4) -0.6304(3) 0.0550(13) Uani 1 1 d . . .
O5 O 0.1866(3) -0.0380(3) -0.7306(3) 0.0527(12) Uani 1 1 d . . .
O4 O -0.5866(3) 0.0337(4) -0.7190(3) 0.0567(13) Uani 1 1 d . . .
O3 O -0.2198(4) -0.0080(4) -0.8368(3) 0.0642(15) Uani 1 1 d . . .
O2 O 0.3813(3) -0.0917(4) -0.4771(3) 0.0570(13) Uani 1 1 d . . .
N1 N 0.2604(6) 0.2003(5) 0.1796(5) 0.076(2) Uani 1 1 d . . .
C76 C 0.197(2) 0.378(3) 0.405(2) 0.37(3) Uani 1 1 d U . .
H76A H 0.1874 0.4135 0.3668 0.558 Uiso 1 1 calc RU . .
H76B H 0.2554 0.3996 0.4354 0.558 Uiso 1 1 calc RU . .
H76C H 0.1498 0.3744 0.4364 0.558 Uiso 1 1 calc RU . .

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 0.0255(3) 0.0679(4) 0.0462(3) 0.0005(2) -0.00228(19) 0.0150(2)
Cd2 0.0241(3) 0.0518(4) 0.0458(4) 0.0061(3) -0.0016(3) 0.0074(3)
Cd3 0.0521(4) 0.0418(4) 0.0489(4) 0.0027(3) 0.0103(3) 0.0144(3)
Cd4 0.0861(5) 0.0569(4) 0.0941(5) 0.0038(3) 0.0328(4) 0.0310(3)
C5 0.24(2) 0.156(15) 0.083(9) -0.004(9) 0.031(11) 0.117(16)
C6 0.072(4) 0.209(10) 0.124(7) -0.016(7) 0.000(4) 0.065(6)
C7 0.075(9) 0.126(13) 0.31(3) 0.093(16) -0.021(12) 0.020(8)
C8 0.071(4) 0.209(10) 0.124(6) -0.016(7) 0.000(4) 0.065(6)
C9 0.091(3) 0.074(3) 0.164(5) 0.006(3) 0.056(3) 0.023(2)
C10 0.102(3) 0.069(2) 0.132(4) -0.003(2) -0.059(3) 0.026(2)
C11 0.114(4) 0.082(3) 0.176(6) -0.030(3) -0.052(4) 0.047(3)
C12 0.091(3) 0.074(3) 0.165(5) 0.006(3) 0.056(3) 0.023(2)
C13 0.115(4) 0.082(3) 0.176(6) -0.030(3) -0.052(4) 0.047(3)
C14 0.114(4) 0.082(3) 0.176(6) -0.029(3) -0.052(4) 0.046(3)
C15 0.114(4) 0.082(3) 0.176(6) -0.030(3) -0.052(4) 0.047(3)
C16 0.101(3) 0.068(2) 0.132(4) -0.002(2) -0.059(3) 0.026(2)
C17 0.072(4) 0.083(4) 0.154(7) 0.036(4) 0.011(4) 0.028(3)
C18 0.102(3) 0.068(2) 0.131(4) -0.003(2) -0.059(3) 0.026(2)
C19 0.094(5) 0.092(4) 0.091(4) 0.014(4) 0.007(4) 0.040(4)
C20 0.091(3) 0.073(3) 0.164(5) 0.005(3) 0.055(3) 0.023(2)
C21 0.114(4) 0.081(3) 0.176(6) -0.029(3) -0.051(4) 0.047(3)
C22 0.087(3) 0.060(2) 0.100(3) -0.008(2) 0.028(2) 0.0209(19)
C23 0.144(13) 0.120(11) 0.097(9) 0.028(8) -0.023(8) 0.070(10)
C24 0.090(3) 0.073(3) 0.164(5) 0.005(3) 0.055(3) 0.023(2)
C25 0.090(3) 0.073(3) 0.164(5) 0.005(3) 0.056(3) 0.023(2)
C26 0.114(4) 0.081(3) 0.176(5) -0.030(3) -0.052(4) 0.047(3)
C27 0.087(3) 0.071(2) 0.071(2) 0.0067(18) 0.025(2) 0.010(2)
C28 0.113(4) 0.080(3) 0.175(6) -0.029(3) -0.051(4) 0.047(3)
C29 0.071(4) 0.208(10) 0.123(7) -0.015(7) -0.001(4) 0.065(6)
C30 0.071(4) 0.083(4) 0.154(7) 0.036(4) 0.012(4) 0.029(3)
C31 0.094(4) 0.091(4) 0.090(4) 0.015(4) 0.007(4) 0.041(4)
C32 0.091(4) 0.097(4) 0.067(3) 0.015(3) 0.000(3) 0.057(4)
C33 0.071(4) 0.082(4) 0.153(7) 0.036(4) 0.012(4) 0.029(3)
C34 0.091(4) 0.097(4) 0.067(3) 0.015(3) 0.001(3) 0.057(3)
C35 0.091(4) 0.097(4) 0.067(3) 0.015(3) 0.000(3) 0.057(3)
C36 0.093(5) 0.090(4) 0.090(4) 0.016(4) 0.007(4) 0.041(4)
C37 0.100(3) 0.067(2) 0.131(4) -0.002(2) -0.059(3) 0.026(2)
C38 0.087(3) 0.071(2) 0.070(2) 0.0068(18) 0.025(2) 0.010(2)
C39 0.087(3) 0.059(2) 0.099(3) -0.008(2) 0.028(2) 0.0211(19)
C40 0.0497(18) 0.0636(19) 0.068(2) 0.0070(16) 0.0081(16) 0.0089(15)
C41 0.087(3) 0.071(2) 0.070(2) 0.007(2) 0.025(2) 0.009(2)
C42 0.087(3) 0.060(2) 0.100(3) -0.008(2) 0.028(2) 0.0213(19)
C43 0.100(3) 0.067(2) 0.130(4) -0.003(2) -0.059(3) 0.027(2)
C44 0.087(3) 0.058(2) 0.099(3) -0.007(2) 0.027(2) 0.0225(19)
C45 0.090(3) 0.072(3) 0.163(5) 0.005(3) 0.056(3) 0.023(2)
C46 0.099(3) 0.066(2) 0.130(4) -0.002(2) -0.059(3) 0.027(2)
C47 0.087(3) 0.058(2) 0.098(3) -0.007(2) 0.028(2) 0.0222(19)
C48 0.087(3) 0.071(2) 0.070(2) 0.0068(18) 0.026(2) 0.009(2)
C49 0.086(3) 0.071(2) 0.070(2) 0.0071(18) 0.026(2) 0.011(2)
C50 0.087(3) 0.057(2) 0.098(3) -0.006(2) 0.027(2) 0.023(2)
C51 0.087(3) 0.059(2) 0.099(3) -0.008(2) 0.028(2) 0.0220(19)
C52 0.085(3) 0.071(2) 0.070(2) 0.0066(18) 0.026(2) 0.010(2)
C53 0.0495(18) 0.063(2) 0.067(2) 0.0069(16) 0.0089(16) 0.0095(15)
C54 0.090(3) 0.073(3) 0.164(5) 0.005(3) 0.055(3) 0.023(2)
C55 0.086(3) 0.071(2) 0.070(2) 0.0066(18) 0.026(2) 0.010(2)
C56 0.0493(18) 0.0631(19) 0.067(2) 0.0073(16) 0.0076(16) 0.0088(15)
C57 0.0367(15) 0.070(2) 0.0538(17) 0.0009(15) -0.0023(14) 0.0213(14)
C58 0.0493(18) 0.0629(19) 0.067(2) 0.0070(16) 0.0090(16) 0.0100(15)
C59 0.0356(16) 0.073(2) 0.0506(16) -0.0049(15) 0.0005(13) 0.0219(14)
C60 0.0369(15) 0.070(2) 0.0539(17) 0.0009(15) -0.0032(14) 0.0212(14)
C61 0.0362(15) 0.0694(19) 0.0533(17) 0.0010(15) -0.0024(13) 0.0214(14)
C62 0.0490(18) 0.0627(19) 0.067(2) 0.0071(16) 0.0084(16) 0.0098(15)
C63 0.097(3) 0.066(3) 0.129(4) -0.002(3) -0.058(3) 0.027(2)
C64 0.0486(19) 0.062(2) 0.066(2) 0.0071(18) 0.0079(17) 0.0086(17)
C65 0.0368(15) 0.070(2) 0.0539(17) 0.0008(15) -0.0026(14) 0.0214(15)
C66 0.0487(17) 0.0623(19) 0.066(2) 0.0071(16) 0.0080(15) 0.0090(15)
C67 0.0359(16) 0.073(2) 0.0502(16) -0.0048(15) 0.0003(13) 0.0219(14)
C68 0.0358(16) 0.074(2) 0.0507(17) -0.0047(15) 0.0003(14) 0.0222(15)
C69 0.0368(15) 0.0699(19) 0.0535(17) 0.0010(15) -0.0032(13) 0.0204(14)
C70 0.0362(16) 0.074(2) 0.0506(17) -0.0049(15) 0.0001(14) 0.0217(15)
C71 0.0356(16) 0.074(2) 0.0508(17) -0.0051(15) 0.0005(14) 0.0224(15)
C72 0.0361(15) 0.0691(19) 0.0530(17) 0.0008(15) -0.0027(13) 0.0207(14)
C73 0.0351(15) 0.072(2) 0.0498(16) -0.0043(15) 0.0005(13) 0.0221(14)
C74 0.0358(17) 0.069(2) 0.0530(19) 0.0007(17) -0.0024(15) 0.0204(16)
C75 0.0346(17) 0.072(2) 0.0490(18) -0.0037(17) 0.0000(15) 0.0218(16)
O21 0.42(3) 0.110(9) 0.55(3) -0.165(15) -0.41(3) 0.160(13)
O20 0.174(10) 0.088(6) 0.282(15) 0.087(8) 0.163(11) 0.072(7)
O19 0.211(11) 0.074(5) 0.083(5) 0.018(4) 0.035(6) 0.034(6)
O18 0.077(5) 0.097(6) 0.225(12) -0.061(7) 0.045(6) 0.017(5)
O17 0.113(7) 0.100(6) 0.136(8) -0.028(5) 0.003(6) 0.059(5)
O16 0.090(5) 0.065(4) 0.085(5) -0.003(3) 0.005(4) 0.028(3)
O15 0.063(4) 0.085(4) 0.099(5) 0.029(4) 0.037(3) 0.028(3)
O14 0.095(5) 0.044(3) 0.073(4) 0.006(3) 0.010(3) 0.022(3)
O13 0.044(3) 0.097(5) 0.069(4) 0.001(3) -0.011(3) 0.024(3)
O12 0.070(4) 0.090(5) 0.067(4) 0.014(3) 0.027(3) 0.008(3)
O11 0.035(3) 0.106(5) 0.076(4) -0.039(4) -0.013(3) 0.027(3)
O10 0.084(4) 0.051(3) 0.079(4) 0.013(3) 0.023(3) 0.019(3)
O9 0.040(3) 0.103(5) 0.062(3) 0.027(3) -0.005(2) -0.003(3)
O8 0.065(3) 0.049(3) 0.062(3) 0.003(2) 0.003(3) 0.012(2)
O7 0.035(3) 0.062(3) 0.074(4) -0.005(3) -0.005(2) 0.012(2)
O6 0.042(3) 0.068(3) 0.052(3) 0.007(2) 0.005(2) 0.007(2)
O5 0.042(3) 0.065(3) 0.053(3) -0.002(2) 0.002(2) 0.024(2)
O4 0.036(3) 0.072(4) 0.062(3) 0.006(3) 0.002(2) 0.016(2)
O3 0.039(3) 0.105(5) 0.050(3) -0.005(3) -0.005(2) 0.032(3)
O2 0.033(3) 0.069(3) 0.064(3) 0.013(3) 0.000(2) 0.004(2)
N1 0.062(5) 0.084(5) 0.097(6) 0.034(5) 0.012(4) 0.041(4)
C76 0.23(3) 0.49(6) 0.36(5) -0.29(5) -0.06(3) 0.20(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 O9 2.174(6) . ?
Cd1 O4 2.264(5) 1_655 ?
Cd1 O11 2.355(5) . ?
Cd1 O5 2.384(5) . ?
Cd1 O13 2.382(7) . ?
Cd1 O7 2.489(5) . ?
Cd1 O6 2.580(5) 1_655 ?
Cd1 C75 2.709(7) . ?
Cd2 O2 2.199(5) 2_654 ?
Cd2 O2 2.199(5) . ?
Cd2 O7 2.319(5) 2_654 ?
Cd2 O7 2.319(5) . ?
Cd2 O6 2.322(5) 2_554 ?
Cd2 O6 2.322(5) 1_655 ?
Cd3 O8 2.210(6) . ?
Cd3 O8 2.210(6) 2_765 ?
Cd3 O14 2.296(6) . ?
Cd3 O14 2.296(6) 2_765 ?
Cd3 O12 2.302(6) 1_665 ?
Cd3 O12 2.302(6) 2_655 ?
Cd4 O17 2.180(10) 1_655 ?
Cd4 O16 2.270(7) 1_655 ?
Cd4 O20 2.296(9) . ?
Cd4 O19 2.393(8) 2_755 ?
Cd4 O10 2.402(6) . ?
Cd4 O12 2.469(8) 2_755 ?
Cd4 O14 2.494(7) 1_655 ?
Cd4 C45 2.662(12) . ?
C5 C19 1.421(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C76 1.51(3) . ?
C6 C8 1.50(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C17 1.542(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C29 1.48(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C25 1.360(17) . ?
C9 C12 1.449(16) . ?
C9 H9 0.9300 . ?
C10 O21 1.356(15) . ?
C10 C18 1.374(15) . ?
C10 C16 1.405(17) . ?
C11 C26 1.33(2) . ?
C11 C13 1.410(19) . ?
C11 H11 0.9300 . ?
C12 C20 1.350(17) . ?
C12 H12 0.9300 . ?
C13 C15 1.36(2) . ?
C13 H13 0.9300 . ?
C14 C21 1.274(18) . ?
C14 C15 1.41(2) . ?
C14 H14 0.9300 . ?
C15 O21 1.46(2) . ?
C16 C37 1.407(16) . ?
C16 H16 0.9300 . ?
C17 C30 1.553(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C43 1.397(16) . ?
C18 H18 0.9300 . ?
C19 C31 1.511(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.320(17) . ?
C20 O18 1.376(14) . ?
C21 C26 1.44(2) . ?
C21 H41 0.9300 . ?
C22 C39 1.339(15) . ?
C22 C42 1.399(15) . ?
C22 H22 0.9300 . ?
C23 C32 1.497(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C54 1.368(16) . ?
C24 H24 0.9300 . ?
C25 C54 1.367(17) . ?
C25 C45 1.529(16) . ?
C26 C28 1.46(2) . ?
C27 C38 1.370(15) . ?
C27 C48 1.383(14) . ?
C27 H27 0.9300 . ?
C28 O8 1.252(15) . ?
C28 O17 1.268(18) . ?
C29 N1 1.508(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C33 1.528(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.452(16) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C35 1.519(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N1 1.515(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N1 1.522(12) . ?
C34 C35 1.522(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N1 1.494(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C46 1.371(15) . ?
C37 H37 0.9300 . ?
C38 C49 1.379(14) . ?
C38 H38 0.9300 . ?
C39 C47 1.368(14) . ?
C39 H39 0.9300 . ?
C40 C53 1.333(12) . ?
C40 C56 1.382(12) . ?
C40 H40 0.9300 . ?
C41 O19 1.255(13) . ?
C41 O12 1.273(12) . ?
C41 C48 1.485(15) . ?
C42 O18 1.351(14) . ?
C42 C51 1.379(14) . ?
C43 C46 1.384(16) . ?
C43 H43 0.9300 . ?
C44 C51 1.331(15) . ?
C44 C47 1.404(14) . ?
C44 H44 0.9300 . ?
C45 O10 1.167(14) . ?
C45 O20 1.265(16) . ?
C46 C63 1.498(15) . ?
C47 C50 1.445(15) . ?
C48 C55 1.385(14) . ?
C49 O15 1.361(12) . ?
C49 C52 1.401(14) . ?
C50 O14 1.275(12) . ?
C50 O16 1.292(12) . ?
C51 H51 0.9300 . ?
C52 C55 1.366(14) . ?
C52 H52 0.9300 . ?
C53 C58 1.398(12) . ?
C53 O15 1.391(10) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C66 1.396(12) . ?
C56 H56 0.9300 . ?
C57 C65 1.384(10) . ?
C57 C61 1.388(11) . ?
C57 H57 0.9300 . ?
C58 C62 1.379(12) . ?
C58 H58 0.9300 . ?
C59 C73 1.387(10) . ?
C59 C71 1.394(10) . ?
C59 H59 0.9300 . ?
C60 C69 1.377(11) . ?
C60 C65 1.406(12) . ?
C60 H60 0.9300 . ?
C61 C72 1.397(12) . ?
C61 H61 0.9300 . ?
C62 C66 1.372(12) . ?
C62 H62 0.9300 . ?
C63 O7 1.224(13) . ?
C63 O13 1.253(13) . ?
C64 O2 1.257(10) . ?
C64 O9 1.275(10) . ?
C64 C66 1.501(12) . ?
C65 O3 1.381(9) . ?
C67 C73 1.381(11) . ?
C67 C70 1.393(10) . ?
C67 H67 0.9300 . ?
C68 O3 1.382(9) . ?
C68 C70 1.381(10) . ?
C68 C71 1.381(11) . ?
C69 C72 1.390(10) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C74 1.476(11) . ?
C73 C75 1.499(9) . ?
C74 O6 1.268(10) . ?
C74 O4 1.267(9) . ?
C75 O11 1.249(9) . ?
C75 O5 1.245(9) . ?
O19 Cd4 2.393(8) 2_755 ?
O17 Cd4 2.180(10) 1_455 ?
O16 Cd4 2.270(7) 1_455 ?
O14 Cd4 2.494(7) 1_455 ?
O12 Cd3 2.302(6) 1_445 ?
O12 Cd4 2.469(8) 2_755 ?
O6 Cd2 2.322(5) 1_455 ?
O6 Cd1 2.580(5) 1_455 ?
O4 Cd1 2.264(5) 1_455 ?
C76 H76A 0.9601 . ?
C76 H76B 0.9601 . ?
C76 H76C 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Cd1 O4 133.7(2) . 1_655 ?
O9 Cd1 O11 89.5(3) . . ?
O4 Cd1 O11 128.6(2) 1_655 . ?
O9 Cd1 O5 90.5(2) . . ?
O4 Cd1 O5 92.52(18) 1_655 . ?
O11 Cd1 O5 54.79(18) . . ?
O9 Cd1 O13 132.6(2) . . ?
O4 Cd1 O13 83.7(2) 1_655 . ?
O11 Cd1 O13 82.3(2) . . ?
O5 Cd1 O13 120.24(19) . . ?
O9 Cd1 O7 85.7(2) . . ?
O4 Cd1 O7 103.75(19) 1_655 . ?
O11 Cd1 O7 106.20(19) . . ?
O5 Cd1 O7 160.71(18) . . ?
O13 Cd1 O7 53.0(2) . . ?
O9 Cd1 O6 85.9(2) . 1_655 ?
O4 Cd1 O6 53.61(18) 1_655 1_655 ?
O11 Cd1 O6 173.7(2) . 1_655 ?
O5 Cd1 O6 120.86(17) . 1_655 ?
O13 Cd1 O6 104.02(18) . 1_655 ?
O7 Cd1 O6 77.78(17) . 1_655 ?
O9 Cd1 C75 89.7(2) . . ?
O4 Cd1 C75 112.3(2) 1_655 . ?
O11 Cd1 C75 27.4(2) . . ?
O5 Cd1 C75 27.4(2) . . ?
O13 Cd1 C75 102.3(2) . . ?
O7 Cd1 C75 133.5(2) . . ?
O6 Cd1 C75 148.0(2) 1_655 . ?
O2 Cd2 O2 180.000(1) 2_654 . ?
O2 Cd2 O7 88.2(2) 2_654 2_654 ?
O2 Cd2 O7 91.8(2) . 2_654 ?
O2 Cd2 O7 91.8(2) 2_654 . ?
O2 Cd2 O7 88.2(2) . . ?
O7 Cd2 O7 180.000(1) 2_654 . ?
O2 Cd2 O6 92.1(2) 2_654 2_554 ?
O2 Cd2 O6 87.9(2) . 2_554 ?
O7 Cd2 O6 86.6(2) 2_654 2_554 ?
O7 Cd2 O6 93.4(2) . 2_554 ?
O2 Cd2 O6 87.9(2) 2_654 1_655 ?
O2 Cd2 O6 92.1(2) . 1_655 ?
O7 Cd2 O6 93.4(2) 2_654 1_655 ?
O7 Cd2 O6 86.6(2) . 1_655 ?
O6 Cd2 O6 180.000(1) 2_554 1_655 ?
O8 Cd3 O8 180.0(3) . 2_765 ?
O8 Cd3 O14 89.4(2) . . ?
O8 Cd3 O14 90.6(2) 2_765 . ?
O8 Cd3 O14 90.6(2) . 2_765 ?
O8 Cd3 O14 89.4(2) 2_765 2_765 ?
O14 Cd3 O14 180.0 . 2_765 ?
O8 Cd3 O12 89.6(2) . 1_665 ?
O8 Cd3 O12 90.4(2) 2_765 1_665 ?
O14 Cd3 O12 97.1(3) . 1_665 ?
O14 Cd3 O12 82.9(3) 2_765 1_665 ?
O8 Cd3 O12 90.4(2) . 2_655 ?
O8 Cd3 O12 89.6(2) 2_765 2_655 ?
O14 Cd3 O12 82.9(3) . 2_655 ?
O14 Cd3 O12 97.1(3) 2_765 2_655 ?
O12 Cd3 O12 180.0(4) 1_665 2_655 ?
O17 Cd4 O16 135.1(4) 1_655 1_655 ?
O17 Cd4 O20 94.7(5) 1_655 . ?
O16 Cd4 O20 122.1(4) 1_655 . ?
O17 Cd4 O19 133.4(4) 1_655 2_755 ?
O16 Cd4 O19 82.1(3) 1_655 2_755 ?
O20 Cd4 O19 79.7(4) . 2_755 ?
O17 Cd4 O10 87.2(3) 1_655 . ?
O16 Cd4 O10 94.1(2) 1_655 . ?
O20 Cd4 O10 54.4(3) . . ?
O19 Cd4 O10 122.6(3) 2_755 . ?
O17 Cd4 O12 84.5(3) 1_655 2_755 ?
O16 Cd4 O12 106.7(2) 1_655 2_755 ?
O20 Cd4 O12 105.3(3) . 2_755 ?
O19 Cd4 O12 53.7(3) 2_755 2_755 ?
O10 Cd4 O12 157.3(2) . 2_755 ?
O17 Cd4 O14 88.4(3) 1_655 1_655 ?
O16 Cd4 O14 54.9(2) 1_655 1_655 ?
O20 Cd4 O14 176.9(4) . 1_655 ?
O19 Cd4 O14 98.7(3) 2_755 1_655 ?
O10 Cd4 O14 125.3(2) . 1_655 ?
O12 Cd4 O14 75.61(19) 2_755 1_655 ?
O17 Cd4 C45 91.1(4) 1_655 . ?
O16 Cd4 C45 109.0(3) 1_655 . ?
O20 Cd4 C45 28.4(4) . . ?
O19 Cd4 C45 102.5(5) 2_755 . ?
O10 Cd4 C45 26.0(3) . . ?
O12 Cd4 C45 133.0(3) 2_755 . ?
O14 Cd4 C45 151.2(3) 1_655 . ?
C19 C5 H5A 109.5 . . ?
C19 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C19 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C76 C6 C8 113(2) . . ?
C76 C6 H6A 109.0 . . ?
C8 C6 H6A 109.1 . . ?
C76 C6 H6B 109.1 . . ?
C8 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C17 C7 H7A 109.5 . . ?
C17 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C17 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C29 C8 C6 111.7(17) . . ?
C29 C8 H8A 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C29 C8 H8B 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C25 C9 C12 118.7(12) . . ?
C25 C9 H9 120.7 . . ?
C12 C9 H9 120.7 . . ?
O21 C10 C18 128.2(10) . . ?
O21 C10 C16 110.3(13) . . ?
C18 C10 C16 117.6(11) . . ?
C26 C11 C13 115.9(16) . . ?
C26 C11 H11 122.1 . . ?
C13 C11 H11 122.1 . . ?
C20 C12 C9 120.1(12) . . ?
C20 C12 H12 120.0 . . ?
C9 C12 H12 120.0 . . ?
C15 C13 C11 121.4(17) . . ?
C15 C13 H13 119.3 . . ?
C11 C13 H13 119.3 . . ?
C21 C14 C15 114.6(17) . . ?
C21 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
C13 C15 C14 121.4(14) . . ?
C13 C15 O21 109.5(19) . . ?
C14 C15 O21 129.0(17) . . ?
C37 C16 C10 120.2(11) . . ?
C37 C16 H16 119.9 . . ?
C10 C16 H16 119.9 . . ?
C7 C17 C30 111.8(10) . . ?
C7 C17 H17A 109.3 . . ?
C30 C17 H17A 109.3 . . ?
C7 C17 H17B 109.3 . . ?
C30 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C10 C18 C43 121.6(11) . . ?
C10 C18 H18 119.2 . . ?
C43 C18 H18 119.2 . . ?
C5 C19 C31 115.7(12) . . ?
C5 C19 H19A 108.4 . . ?
C31 C19 H19A 108.4 . . ?
C5 C19 H19B 108.4 . . ?
C31 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C12 C20 C24 119.5(12) . . ?
C12 C20 O18 119.5(12) . . ?
C24 C20 O18 120.7(12) . . ?
C14 C21 C26 125.4(18) . . ?
C14 C21 H41 117.3 . . ?
C26 C21 H41 117.3 . . ?
C39 C22 C42 119.4(10) . . ?
C39 C22 H22 120.3 . . ?
C42 C22 H22 120.3 . . ?
C32 C23 H23A 109.5 . . ?
C32 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C32 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C54 121.7(13) . . ?
C20 C24 H24 119.2 . . ?
C54 C24 H24 119.2 . . ?
C9 C25 C54 118.3(11) . . ?
C9 C25 C45 121.1(12) . . ?
C54 C25 C45 120.6(11) . . ?
C11 C26 C21 119.9(14) . . ?
C11 C26 C28 123.8(15) . . ?
C21 C26 C28 116.2(17) . . ?
C38 C27 C48 120.5(10) . . ?
C38 C27 H27 119.7 . . ?
C48 C27 H27 119.7 . . ?
O8 C28 O17 127.0(13) . . ?
O8 C28 C26 116.9(14) . . ?
O17 C28 C26 115.9(12) . . ?
C8 C29 N1 118.3(16) . . ?
C8 C29 H29A 107.7 . . ?
N1 C29 H29A 107.7 . . ?
C8 C29 H29B 107.7 . . ?
N1 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C33 C30 C17 115.3(10) . . ?
C33 C30 H30A 108.4 . . ?
C17 C30 H30A 108.4 . . ?
C33 C30 H30B 108.4 . . ?
C17 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C36 C31 C19 111.7(10) . . ?
C36 C31 H31A 109.3 . . ?
C19 C31 H31A 109.3 . . ?
C36 C31 H31B 109.3 . . ?
C19 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C35 C32 C23 112.3(10) . . ?
C35 C32 H32A 109.1 . . ?
C23 C32 H32A 109.1 . . ?
C35 C32 H32B 109.1 . . ?
C23 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
N1 C33 C30 115.5(10) . . ?
N1 C33 H33A 108.4 . . ?
C30 C33 H33A 108.4 . . ?
N1 C33 H33B 108.4 . . ?
C30 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
N1 C34 C35 115.5(9) . . ?
N1 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
N1 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C32 C35 C34 111.1(9) . . ?
C32 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C32 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 N1 117.5(10) . . ?
C31 C36 H36A 107.9 . . ?
N1 C36 H36A 107.9 . . ?
C31 C36 H36B 107.9 . . ?
N1 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C46 C37 C16 120.3(11) . . ?
C46 C37 H37 119.8 . . ?
C16 C37 H37 119.8 . . ?
C27 C38 C49 120.0(10) . . ?
C27 C38 H38 120.0 . . ?
C49 C38 H38 120.0 . . ?
C22 C39 C47 120.6(10) . . ?
C22 C39 H39 119.7 . . ?
C47 C39 H39 119.7 . . ?
C53 C40 C56 120.1(8) . . ?
C53 C40 H40 119.9 . . ?
C56 C40 H40 119.9 . . ?
O19 C41 O12 120.7(10) . . ?
O19 C41 C48 120.0(9) . . ?
O12 C41 C48 119.3(9) . . ?
O18 C42 C51 115.4(10) . . ?
O18 C42 C22 124.4(10) . . ?
C51 C42 C22 120.1(11) . . ?
C46 C43 C18 119.7(11) . . ?
C46 C43 H43 120.1 . . ?
C18 C43 H43 120.1 . . ?
C51 C44 C47 119.8(10) . . ?
C51 C44 H44 120.1 . . ?
C47 C44 H44 120.1 . . ?
O10 C45 O20 124.0(11) . . ?
O10 C45 C25 119.1(12) . . ?
O20 C45 C25 116.8(11) . . ?
O10 C45 Cd4 64.5(6) . . ?
O20 C45 Cd4 59.5(6) . . ?
C25 C45 Cd4 176.3(9) . . ?
C37 C46 C43 119.7(11) . . ?
C37 C46 C63 120.3(10) . . ?
C43 C46 C63 119.8(10) . . ?
C39 C47 C44 119.9(11) . . ?
C39 C47 C50 119.5(10) . . ?
C44 C47 C50 120.7(9) . . ?
C55 C48 C27 119.7(10) . . ?
C55 C48 C41 121.2(9) . . ?
C27 C48 C41 119.1(10) . . ?
O15 C49 C38 121.2(9) . . ?
O15 C49 C52 119.1(9) . . ?
C38 C49 C52 119.7(10) . . ?
O14 C50 O16 118.4(10) . . ?
O14 C50 C47 122.6(9) . . ?
O16 C50 C47 119.0(9) . . ?
C44 C51 C42 120.1(10) . . ?
C44 C51 H51 120.0 . . ?
C42 C51 H51 120.0 . . ?
C55 C52 C49 119.9(10) . . ?
C55 C52 H52 120.0 . . ?
C49 C52 H52 120.0 . . ?
C40 C53 C58 121.0(8) . . ?
C40 C53 O15 117.2(8) . . ?
C58 C53 O15 121.5(8) . . ?
C25 C54 C24 121.6(12) . . ?
C25 C54 H54 119.2 . . ?
C24 C54 H54 119.2 . . ?
C52 C55 C48 120.2(10) . . ?
C52 C55 H55 119.9 . . ?
C48 C55 H55 119.9 . . ?
C40 C56 C66 120.2(8) . . ?
C40 C56 H56 119.9 . . ?
C66 C56 H56 119.9 . . ?
C65 C57 C61 119.5(8) . . ?
C65 C57 H57 120.3 . . ?
C61 C57 H57 120.3 . . ?
C53 C58 C62 119.3(8) . . ?
C53 C58 H58 120.3 . . ?
C62 C58 H58 120.3 . . ?
C73 C59 C71 120.7(7) . . ?
C73 C59 H59 119.7 . . ?
C71 C59 H59 119.7 . . ?
C69 C60 C65 119.3(7) . . ?
C69 C60 H60 120.3 . . ?
C65 C60 H60 120.3 . . ?
C57 C61 C72 121.1(7) . . ?
C57 C61 H61 119.4 . . ?
C72 C61 H61 119.4 . . ?
C66 C62 C58 120.1(8) . . ?
C66 C62 H62 119.9 . . ?
C58 C62 H62 119.9 . . ?
O7 C63 O13 122.8(10) . . ?
O7 C63 C46 119.2(10) . . ?
O13 C63 C46 117.8(10) . . ?
O2 C64 O9 125.6(8) . . ?
O2 C64 C66 118.0(8) . . ?
O9 C64 C66 116.4(7) . . ?
O3 C65 C57 117.3(7) . . ?
O3 C65 C60 122.3(7) . . ?
C57 C65 C60 120.2(7) . . ?
C62 C66 C56 119.2(8) . . ?
C62 C66 C64 120.2(8) . . ?
C56 C66 C64 120.5(8) . . ?
C73 C67 C70 120.9(7) . . ?
C73 C67 H67 119.5 . . ?
C70 C67 H67 119.5 . . ?
O3 C68 C70 117.1(7) . . ?
O3 C68 C71 120.9(7) . . ?
C70 C68 C71 121.9(7) . . ?
C60 C69 C72 121.4(8) . . ?
C60 C69 H69 119.3 . . ?
C72 C69 H69 119.3 . . ?
C68 C70 C67 118.5(7) . . ?
C68 C70 H70 120.7 . . ?
C67 C70 H70 120.7 . . ?
C68 C71 C59 118.5(7) . . ?
C68 C71 H71 120.7 . . ?
C59 C71 H71 120.7 . . ?
C69 C72 C61 118.4(7) . . ?
C69 C72 C74 121.2(7) . . ?
C61 C72 C74 120.4(7) . . ?
C67 C73 C59 119.4(7) . . ?
C67 C73 C75 121.2(7) . . ?
C59 C73 C75 119.4(7) . . ?
O6 C74 O4 120.7(7) . . ?
O6 C74 C72 120.4(7) . . ?
O4 C74 C72 118.9(7) . . ?
O11 C75 O5 121.9(7) . . ?
O11 C75 C73 118.4(6) . . ?
O5 C75 C73 119.6(7) . . ?
O11 C75 Cd1 60.3(4) . . ?
O5 C75 Cd1 61.6(4) . . ?
C73 C75 Cd1 177.4(6) . . ?
C10 O21 C15 121.1(15) . . ?
C45 O20 Cd4 92.1(7) . . ?
C41 O19 Cd4 94.8(7) . 2_755 ?
C42 O18 C20 121.3(10) . . ?
C28 O17 Cd4 135.9(9) . 1_455 ?
C50 O16 Cd4 97.8(6) . 1_455 ?
C49 O15 C53 118.3(7) . . ?
C50 O14 Cd3 139.4(7) . . ?
C50 O14 Cd4 87.9(6) . 1_455 ?
Cd3 O14 Cd4 95.9(2) . 1_455 ?
C63 O13 Cd1 94.2(6) . . ?
C41 O12 Cd3 134.0(7) . 1_445 ?
C41 O12 Cd4 90.8(6) . 2_755 ?
Cd3 O12 Cd4 96.4(2) 1_445 2_755 ?
C75 O11 Cd1 92.3(4) . . ?
C45 O10 Cd4 89.5(7) . . ?
C64 O9 Cd1 134.9(5) . . ?
C28 O8 Cd3 130.6(9) . . ?
C63 O7 Cd2 138.9(8) . . ?
C63 O7 Cd1 89.9(6) . . ?
Cd2 O7 Cd1 94.9(2) . . ?
C74 O6 Cd2 134.7(5) . 1_455 ?
C74 O6 Cd1 85.3(4) . 1_455 ?
Cd2 O6 Cd1 92.43(19) 1_455 1_455 ?
C75 O5 Cd1 91.0(4) . . ?
C74 O4 Cd1 100.0(5) . 1_455 ?
C68 O3 C65 119.3(6) . . ?
C64 O2 Cd2 129.9(5) . . ?
C36 N1 C29 106.7(10) . . ?
C36 N1 C34 111.7(9) . . ?
C29 N1 C34 110.0(8) . . ?
C36 N1 C33 109.8(8) . . ?
C29 N1 C33 110.0(11) . . ?
C34 N1 C33 108.7(8) . . ?
C6 C76 H76A 109.5 . . ?
C6 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C6 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.194
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.129


#end

_database_code_depnum_ccdc_archive 'CCDC 962616'