# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_srp5m
#TrackingRef 'total.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H43 N O3'
_chemical_formula_weight         465.65

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   9.9571(5)
_cell_length_b                   22.3032(12)
_cell_length_c                   13.0620(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7810(10)
_cell_angle_gamma                90.00
_cell_volume                     2729.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23421
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5352
_reflns_number_gt                4241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0747P)²+0.6089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5352
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.86371(11) 0.19830(5) 0.55489(9) 0.0315(3) Uani 1 1 d . . .
N1 N 0.78135(14) 0.11859(6) 0.44610(11) 0.0336(3) Uani 1 1 d . . .
C1 C 0.90036(17) 0.14060(7) 0.53051(13) 0.0309(4) Uani 1 1 d . . .
C2 C 0.71861(15) 0.20668(7) 0.49765(12) 0.0271(3) Uani 1 1 d . . .
O2 O 1.02518(11) 0.14264(5) 0.50191(9) 0.0338(3) Uani 1 1 d . . .
C3 C 0.66693(16) 0.15751(7) 0.43136(13) 0.0276(3) Uani 1 1 d . . .
O3 O 0.93582(11) 0.10427(5) 0.62763(9) 0.0312(3) Uani 1 1 d . . .
C4 C 0.52623(17) 0.15425(7) 0.36442(13) 0.0293(4) Uani 1 1 d . . .
H4 H 0.4915(17) 0.1193(8) 0.3174(14) 0.029(4) Uiso 1 1 d . . .
C5 C 0.43642(16) 0.20251(7) 0.36651(13) 0.0298(4) Uani 1 1 d . . .
C6 C 0.49240(17) 0.25090(7) 0.43555(13) 0.0304(4) Uani 1 1 d . . .
H6 H 0.430(2) 0.2846(9) 0.4365(15) 0.039(5) Uiso 1 1 d . . .
C7 C 0.63610(16) 0.25514(7) 0.50383(13) 0.0279(3) Uani 1 1 d . . .
C8 C 0.28044(17) 0.20311(8) 0.28836(14) 0.0357(4) Uani 1 1 d . . .
C9 C 0.2105(2) 0.14222(11) 0.2838(2) 0.0623(7) Uani 1 1 d . . .
H9C H 0.109(3) 0.1431(10) 0.2307(18) 0.058(6) Uiso 1 1 d . . .
H9B H 0.261(3) 0.1173(12) 0.237(2) 0.070(7) Uiso 1 1 d . . .
H9A H 0.207(4) 0.1258(18) 0.360(3) 0.148(14) Uiso 1 1 d . . .
C10 C 0.2794(2) 0.21987(17) 0.1756(2) 0.0720(9) Uani 1 1 d . . .
H10C H 0.179(3) 0.2228(11) 0.122(2) 0.074(7) Uiso 1 1 d . . .
H10B H 0.327(3) 0.2575(15) 0.180(3) 0.097(10) Uiso 1 1 d . . .
H10A H 0.341(5) 0.1891(19) 0.149(3) 0.152(16) Uiso 1 1 d . . .
C11 C 0.1902(3) 0.2488(2) 0.3223(3) 0.0935(12) Uani 1 1 d . . .
H11C H 0.097(3) 0.2420(13) 0.278(2) 0.089(9) Uiso 1 1 d . . .
H11B H 0.193(3) 0.2401(14) 0.397(3) 0.095(11) Uiso 1 1 d . . .
H11A H 0.233(5) 0.291(2) 0.329(4) 0.165(18) Uiso 1 1 d . . .
C12 C 0.69817(17) 0.30879(7) 0.57840(14) 0.0322(4) Uani 1 1 d . . .
C13 C 0.5855(2) 0.35707(8) 0.56952(18) 0.0406(4) Uani 1 1 d . . .
H13C H 0.543(2) 0.3728(9) 0.4942(17) 0.041(5) Uiso 1 1 d . . .
H13B H 0.509(2) 0.3419(9) 0.5914(16) 0.044(5) Uiso 1 1 d . . .
H13A H 0.627(2) 0.3913(9) 0.6201(16) 0.043(5) Uiso 1 1 d . . .
C14 C 0.81885(19) 0.33637(8) 0.54534(16) 0.0361(4) Uani 1 1 d . . .
H14C H 0.783(2) 0.3486(8) 0.4693(16) 0.037(5) Uiso 1 1 d . . .
H14B H 0.857(2) 0.3718(9) 0.5928(15) 0.038(5) Uiso 1 1 d . . .
H14A H 0.901(2) 0.3090(9) 0.5572(16) 0.046(5) Uiso 1 1 d . . .
C15 C 0.7571(2) 0.28785(9) 0.69733(15) 0.0398(4) Uani 1 1 d . . .
H15C H 0.805(2) 0.3200(10) 0.7447(17) 0.046(5) Uiso 1 1 d . . .
H15B H 0.678(2) 0.2729(9) 0.7206(16) 0.044(5) Uiso 1 1 d . . .
H15A H 0.827(2) 0.2545(10) 0.7069(17) 0.050(6) Uiso 1 1 d . . .
C16 C 0.7749(2) 0.05835(9) 0.40520(18) 0.0414(4) Uani 1 1 d . . .
H16C H 0.740(3) 0.0295(13) 0.447(2) 0.080(8) Uiso 1 1 d . . .
H16B H 0.868(3) 0.0458(11) 0.409(2) 0.069(7) Uiso 1 1 d . . .
H16A H 0.704(3) 0.0547(11) 0.329(2) 0.078(8) Uiso 1 1 d . . .
C17 C 1.13570(16) 0.11844(7) 0.58741(12) 0.0280(3) Uani 1 1 d . . .
C18 C 1.08223(16) 0.09623(7) 0.66417(13) 0.0262(3) Uani 1 1 d . . .
C19 C 1.16824(16) 0.07030(7) 0.76007(12) 0.0254(3) Uani 1 1 d . . .
C20 C 1.31326(16) 0.06703(7) 0.76995(12) 0.0251(3) Uani 1 1 d . . .
H20 H 1.3772(17) 0.0478(7) 0.8338(13) 0.023(4) Uiso 1 1 d . . .
C21 C 1.36890(16) 0.08804(7) 0.69202(12) 0.0264(3) Uani 1 1 d . . .
C22 C 1.27668(16) 0.11563(7) 0.59792(13) 0.0283(3) Uani 1 1 d . . .
H22 H 1.3113(17) 0.1310(8) 0.5430(14) 0.026(4) Uiso 1 1 d . . .
C23 C 1.10808(16) 0.04755(7) 0.84635(13) 0.0287(4) Uani 1 1 d . . .
C24 C 1.2251(2) 0.02305(10) 0.94614(15) 0.0392(4) Uani 1 1 d . . .
H24C H 1.181(2) 0.0085(9) 0.9993(16) 0.043(5) Uiso 1 1 d . . .
H24B H 1.275(2) -0.0128(9) 0.9263(16) 0.043(5) Uiso 1 1 d . . .
H24A H 1.297(2) 0.0559(10) 0.9840(17) 0.050(6) Uiso 1 1 d . . .
C25 C 1.0014(2) -0.00298(8) 0.79664(17) 0.0372(4) Uani 1 1 d . . .
H25C H 0.961(2) -0.0174(9) 0.8510(17) 0.047(5) Uiso 1 1 d . . .
H25B H 1.048(2) -0.0369(9) 0.7733(15) 0.042(5) Uiso 1 1 d . . .
H25A H 0.920(2) 0.0102(9) 0.7332(17) 0.045(5) Uiso 1 1 d . . .
C26 C 1.0329(2) 0.09904(9) 0.88297(16) 0.0366(4) Uani 1 1 d . . .
H26C H 0.991(2) 0.0838(8) 0.9392(16) 0.040(5) Uiso 1 1 d . . .
H26B H 1.100(2) 0.1312(9) 0.9153(15) 0.038(5) Uiso 1 1 d . . .
H26A H 0.957(2) 0.1179(9) 0.8220(16) 0.039(5) Uiso 1 1 d . . .
C27 C 1.52786(16) 0.08330(7) 0.70627(13) 0.0289(4) Uani 1 1 d . . .
C28 C 1.59148(19) 0.14666(8) 0.71690(16) 0.0376(4) Uani 1 1 d . . .
H28C H 1.695(2) 0.1450(8) 0.7238(15) 0.040(5) Uiso 1 1 d . . .
H28B H 1.581(2) 0.1682(10) 0.7829(18) 0.051(6) Uiso 1 1 d . . .
H28A H 1.543(2) 0.1710(9) 0.6496(16) 0.041(5) Uiso 1 1 d . . .
C29 C 1.61167(18) 0.04664(9) 0.80650(14) 0.0339(4) Uani 1 1 d . . .
H29C H 1.710(2) 0.0423(8) 0.8092(14) 0.035(5) Uiso 1 1 d . . .
H29B H 1.5776(19) 0.0051(9) 0.8026(15) 0.037(5) Uiso 1 1 d . . .
H29A H 1.613(2) 0.0660(9) 0.8767(16) 0.041(5) Uiso 1 1 d . . .
C30 C 1.5465(2) 0.05251(9) 0.60703(15) 0.0376(4) Uani 1 1 d . . .
H30C H 1.649(2) 0.0517(9) 0.6129(15) 0.042(5) Uiso 1 1 d . . .
H30B H 1.510(2) 0.0111(10) 0.5981(16) 0.048(6) Uiso 1 1 d . . .
H30A H 1.492(2) 0.0772(9) 0.5371(16) 0.042(5) Uiso 1 1 d . . .


_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
O1 C2 1.3965(18) . ?
O1 C1 1.403(2) . ?
N1 C3 1.393(2) . ?
N1 C1 1.406(2) . ?
N1 C16 1.439(2) . ?
C1 O2 1.414(2) . ?
C1 O3 1.4448(19) . ?
C2 C7 1.376(2) . ?
C2 C3 1.384(2) . ?
O2 C17 1.3848(18) . ?
C3 C4 1.380(2) . ?
O3 C18 1.3836(18) . ?
C4 C5 1.405(2) . ?
C5 C6 1.396(2) . ?
C5 C8 1.543(2) . ?
C6 C7 1.410(2) . ?
C7 C12 1.535(2) . ?
C8 C10 1.516(3) . ?
C8 C9 1.518(3) . ?
C8 C11 1.520(3) . ?
C12 C13 1.531(2) . ?
C12 C15 1.536(2) . ?
C12 C14 1.536(2) . ?
C17 C22 1.365(2) . ?
C17 C18 1.377(2) . ?
C18 C19 1.382(2) . ?
C19 C20 1.407(2) . ?
C19 C23 1.531(2) . ?
C20 C21 1.394(2) . ?
C21 C22 1.403(2) . ?
C21 C27 1.534(2) . ?
C23 C24 1.525(2) . ?
C23 C26 1.533(2) . ?
C23 C25 1.534(2) . ?
C27 C29 1.530(2) . ?
C27 C30 1.533(2) . ?
C27 C28 1.536(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
C2 O1 C1 107.61(12) . . ?
C3 N1 C1 108.89(13) . . ?
C3 N1 C16 126.78(14) . . ?
C1 N1 C16 122.48(14) . . ?
O1 C1 N1 106.46(12) . . ?
O1 C1 O2 110.46(13) . . ?
N1 C1 O2 112.76(14) . . ?
O1 C1 O3 108.67(13) . . ?
N1 C1 O3 112.55(13) . . ?
O2 C1 O3 105.93(12) . . ?
C7 C2 C3 123.78(14) . . ?
C7 C2 O1 127.12(14) . . ?
C3 C2 O1 109.10(13) . . ?
C17 O2 C1 107.70(12) . . ?
C4 C3 C2 121.40(14) . . ?
C4 C3 N1 131.49(15) . . ?
C2 C3 N1 107.08(13) . . ?
C18 O3 C1 106.94(11) . . ?
C3 C4 C5 117.63(15) . . ?
C6 C5 C4 119.14(14) . . ?
C6 C5 C8 120.87(15) . . ?
C4 C5 C8 119.90(14) . . ?
C5 C6 C7 123.95(15) . . ?
C2 C7 C6 114.10(14) . . ?
C2 C7 C12 121.96(14) . . ?
C6 C7 C12 123.94(14) . . ?
C10 C8 C9 109.3(2) . . ?
C10 C8 C11 107.9(3) . . ?
C9 C8 C11 107.6(2) . . ?
C10 C8 C5 108.62(15) . . ?
C9 C8 C5 111.33(15) . . ?
C11 C8 C5 112.02(16) . . ?
C13 C12 C7 111.90(14) . . ?
C13 C12 C15 108.05(16) . . ?
C7 C12 C15 109.81(14) . . ?
C13 C12 C14 108.65(15) . . ?
C7 C12 C14 108.61(14) . . ?
C15 C12 C14 109.80(15) . . ?
C22 C17 C18 123.24(14) . . ?
C22 C17 O2 127.49(14) . . ?
C18 C17 O2 109.26(13) . . ?
C17 C18 C19 122.47(14) . . ?
C17 C18 O3 108.92(13) . . ?
C19 C18 O3 128.62(14) . . ?
C18 C19 C20 113.99(13) . . ?
C18 C19 C23 121.94(13) . . ?
C20 C19 C23 124.08(13) . . ?
C21 C20 C19 124.36(14) . . ?
C20 C21 C22 118.88(14) . . ?
C20 C21 C27 122.48(14) . . ?
C22 C21 C27 118.63(14) . . ?
C17 C22 C21 117.01(14) . . ?
C24 C23 C19 111.83(13) . . ?
C24 C23 C26 108.30(14) . . ?
C19 C23 C26 109.60(13) . . ?
C24 C23 C25 108.52(15) . . ?
C19 C23 C25 108.62(13) . . ?
C26 C23 C25 109.95(14) . . ?
C29 C27 C30 107.30(14) . . ?
C29 C27 C21 112.48(13) . . ?
C30 C27 C21 110.09(13) . . ?
C29 C27 C28 109.00(14) . . ?
C30 C27 C28 108.94(14) . . ?
C21 C27 C28 108.95(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 772231'
#######################################################################
#
#                 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_cddadoi

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H54 Cd I2 N2 O2'
_chemical_formula_weight         888.99

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'
I I -0.4742 1.8119 '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                   19.3052(6)
_cell_length_b                   11.9215(4)
_cell_length_c                   19.4653(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.466(1)
_cell_angle_gamma                90.00
_cell_volume                     3900.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4625
_exptl_absorpt_correction_T_max  0.7807
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32685
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7604
_reflns_number_gt                6786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0297P)²+3.7435P] where P=(Fo²+2Fc²)/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         7604
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 -0.040617(7) -0.100938(10) -0.717307(7) 0.01964(3) Uani 1 1 d . . .
I1 I 0.101300(7) -0.007233(11) -0.670948(8) 0.03172(3) Uani 1 1 d . . .
I2 I -0.174838(7) 0.025357(10) -0.786512(7) 0.02815(3) Uani 1 1 d . . .
O1 O -0.10691(6) -0.44408(10) -0.81016(7) 0.0195(3) Uani 1 1 d . . .
N1 N -0.07573(7) -0.25380(12) -0.80408(8) 0.0180(3) Uani 1 1 d . . .
H1A H -0.0984(11) -0.2288(18) -0.8492(11) 0.025(5) Uiso 1 1 d . . .
N2 N -0.04838(7) -0.25837(12) -0.65343(8) 0.0182(3) Uani 1 1 d . . .
C1 C -0.03240(9) -0.43357(15) -0.80444(9) 0.0184(4) Uani 1 1 d . . .
C2 C -0.01170(9) -0.32213(14) -0.80023(9) 0.0189(4) Uani 1 1 d . . .
C3 C 0.05855(9) -0.28733(15) -0.79562(9) 0.0204(4) Uani 1 1 d . . .
H3A H 0.0717 -0.2100 -0.7922 0.024 Uiso 1 1 calc R . .
C4 C 0.10960(10) -0.36983(15) -0.79612(10) 0.0220(4) Uani 1 1 d . . .
C5 C 0.08658(10) -0.48288(15) -0.80153(10) 0.0223(4) Uani 1 1 d . . .
H5A H 0.1220 -0.5381 -0.8016 0.027 Uiso 1 1 calc R . .
C6 C 0.01521(10) -0.52017(15) -0.80681(10) 0.0201(4) Uani 1 1 d . . .
C7 C 0.18905(10) -0.33949(16) -0.79152(11) 0.0261(4) Uani 1 1 d . . .
C8 C 0.25758(11) -0.3981(2) -0.72068(14) 0.0410(6) Uani 1 1 d . . .
H8A H 0.2499 -0.4795 -0.7265 0.061 Uiso 1 1 calc R . .
H8B H 0.2586 -0.3739 -0.6721 0.061 Uiso 1 1 calc R . .
H8C H 0.3081 -0.3784 -0.7181 0.061 Uiso 1 1 calc R . .
C9 C 0.20475(12) -0.21404(19) -0.78271(17) 0.0521(7) Uani 1 1 d . . .
H9A H 0.2059 -0.1877 -0.7345 0.078 Uiso 1 1 calc R . .
H9B H 0.1624 -0.1751 -0.8284 0.078 Uiso 1 1 calc R . .
H9C H 0.2561 -0.1984 -0.7795 0.078 Uiso 1 1 calc R . .
C10 C 0.18804(13) -0.3792(3) -0.86658(13) 0.0509(7) Uani 1 1 d . . .
H10A H 0.1806 -0.4607 -0.8715 0.076 Uiso 1 1 calc R . .
H10B H 0.2386 -0.3598 -0.8639 0.076 Uiso 1 1 calc R . .
H10C H 0.1442 -0.3426 -0.9125 0.076 Uiso 1 1 calc R . .
C11 C -0.01084(10) -0.64300(15) -0.81723(11) 0.0248(4) Uani 1 1 d . . .
C12 C -0.02891(12) -0.67798(16) -0.75165(12) 0.0337(5) Uani 1 1 d . . .
H12A H -0.0738 -0.6339 -0.7561 0.051 Uiso 1 1 calc R . .
H12B H 0.0180 -0.6644 -0.7001 0.051 Uiso 1 1 calc R . .
H12C H -0.0425 -0.7579 -0.7570 0.051 Uiso 1 1 calc R . .
C13 C 0.05326(11) -0.72147(16) -0.81358(13) 0.0353(5) Uani 1 1 d . . .
H13A H 0.0650 -0.7021 -0.8557 0.053 Uiso 1 1 calc R . .
H13B H 0.0343 -0.7991 -0.8204 0.053 Uiso 1 1 calc R . .
H13C H 0.1016 -0.7136 -0.7623 0.053 Uiso 1 1 calc R . .
C14 C -0.08641(12) -0.65586(18) -0.89776(12) 0.0381(6) Uani 1 1 d . . .
H14A H -0.0742 -0.6380 -0.9398 0.057 Uiso 1 1 calc R . .
H14B H -0.1275 -0.6045 -0.9008 0.057 Uiso 1 1 calc R . .
H14C H -0.1057 -0.7332 -0.9040 0.057 Uiso 1 1 calc R . .
C15 C -0.12127(9) -0.33525(14) -0.78559(9) 0.0184(4) Uani 1 1 d . . .
C16 C -0.20967(9) -0.31183(16) -0.82718(10) 0.0225(4) Uani 1 1 d . . .
H16A H -0.2312 -0.3171 -0.8844 0.034 Uiso 1 1 calc R . .
H16B H -0.2189 -0.2362 -0.8136 0.034 Uiso 1 1 calc R . .
H16C H -0.2361 -0.3670 -0.8105 0.034 Uiso 1 1 calc R . .
C17 C -0.08663(9) -0.34250(14) -0.69541(9) 0.0182(4) Uani 1 1 d . . .
C18 C -0.10061(10) -0.44920(15) -0.66380(10) 0.0228(4) Uani 1 1 d . . .
H18A H -0.0994 -0.4342 -0.6137 0.034 Uiso 1 1 calc R . .
H18B H -0.0589 -0.5034 -0.6551 0.034 Uiso 1 1 calc R . .
H18C H -0.1527 -0.4800 -0.7018 0.034 Uiso 1 1 calc R . .
C19 C -0.00981(9) -0.26477(15) -0.56794(9) 0.0203(4) Uani 1 1 d . . .
C20 C 0.06308(9) -0.32141(15) -0.52701(10) 0.0215(4) Uani 1 1 d . . .
C21 C 0.10134(10) -0.31808(16) -0.44522(10) 0.0242(4) Uani 1 1 d . . .
H21A H 0.1511 -0.3550 -0.4159 0.029 Uiso 1 1 calc R . .
C22 C 0.06897(10) -0.26226(16) -0.40520(10) 0.0259(4) Uani 1 1 d . . .
H22A H 0.0967 -0.2604 -0.3492 0.031 Uiso 1 1 calc R . .
C23 C -0.00415(10) -0.20915(16) -0.44718(10) 0.0265(4) Uani 1 1 d . . .
H23A H -0.0268 -0.1727 -0.4195 0.032 Uiso 1 1 calc R . .
C24 C -0.04472(10) -0.20865(15) -0.52943(10) 0.0236(4) Uani 1 1 d . . .
C25 C 0.10212(10) -0.38305(17) -0.56773(10) 0.0259(4) Uani 1 1 d . . .
H25A H 0.0637 -0.3834 -0.6257 0.031 Uiso 1 1 calc R . .
C26 C 0.17759(11) -0.3223(2) -0.55452(13) 0.0377(5) Uani 1 1 d . . .
H26A H 0.1649 -0.2440 -0.5712 0.057 Uiso 1 1 calc R . .
H26B H 0.1986 -0.3591 -0.5855 0.057 Uiso 1 1 calc R . .
H26C H 0.2175 -0.3251 -0.4984 0.057 Uiso 1 1 calc R . .
C27 C 0.12115(12) -0.50498(17) -0.54024(12) 0.0346(5) Uani 1 1 d . . .
H27A H 0.0733 -0.5414 -0.5453 0.052 Uiso 1 1 calc R . .
H27B H 0.1634 -0.5069 -0.4850 0.052 Uiso 1 1 calc R . .
H27C H 0.1389 -0.5448 -0.5729 0.052 Uiso 1 1 calc R . .
C28 C -0.12498(11) -0.14980(18) -0.57517(11) 0.0316(5) Uani 1 1 d . . .
H28A H -0.1425 -0.1538 -0.6328 0.038 Uiso 1 1 calc R . .
C29 C -0.18737(14) -0.2094(3) -0.5606(2) 0.0727(10) Uani 1 1 d . . .
H29A H -0.2383 -0.1698 -0.5889 0.109 Uiso 1 1 calc R . .
H29B H -0.1695 -0.2096 -0.5040 0.109 Uiso 1 1 calc R . .
H29C H -0.1940 -0.2869 -0.5797 0.109 Uiso 1 1 calc R . .
C30 C -0.12017(17) -0.0291(2) -0.55207(16) 0.0561(8) Uani 1 1 d . . .
H30A H -0.0780 0.0081 -0.5577 0.084 Uiso 1 1 calc R . .
H30B H -0.1082 -0.0241 -0.4971 0.084 Uiso 1 1 calc R . .
H30C H -0.1712 0.0077 -0.5863 0.084 Uiso 1 1 calc R . .
O1S O 0.10803(8) 0.15531(13) -0.04680(8) 0.0373(4) Uani 1 1 d . . .
C1S C 0.07592(16) 0.0407(2) -0.06119(14) 0.0519(7) Uani 1 1 d . . .
H1SA H 0.0776 0.0092 -0.1074 0.062 Uiso 1 1 calc R . .
H1SB H 0.0195 0.0434 -0.0741 0.062 Uiso 1 1 calc R . .
C2S C 0.1201(2) -0.0340(2) 0.00703(17) 0.0703(10) Uani 1 1 d . . .
H2SA H 0.0965 -0.1091 -0.0057 0.105 Uiso 1 1 calc R . .
H2SB H 0.1175 -0.0043 0.0526 0.105 Uiso 1 1 calc R . .
H2SC H 0.1758 -0.0382 0.0195 0.105 Uiso 1 1 calc R . .
C3S C 0.08466(14) 0.2190(2) 0.00006(12) 0.0415(6) Uani 1 1 d . . .
H3SA H 0.1019 0.1808 0.0511 0.050 Uiso 1 1 calc R . .
H3SB H 0.0260 0.2266 -0.0274 0.050 Uiso 1 1 calc R . .
C4S C 0.12234(17) 0.3318(2) 0.01375(14) 0.0540(7) Uani 1 1 d . . .
H4SA H 0.1041 0.3785 0.0432 0.081 Uiso 1 1 calc R . .
H4SB H 0.1074 0.3672 -0.0371 0.081 Uiso 1 1 calc R . .
H4SC H 0.1803 0.3238 0.0442 0.081 Uiso 1 1 calc R . .


_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 N2 2.2965(15) . ?
Cd1 N1 2.3467(14) . ?
Cd1 I1 2.67135(18) . ?
Cd1 I2 2.71323(17) . ?
O1 C1 1.393(2) . ?
O1 C15 1.456(2) . ?
N1 C2 1.451(2) . ?
N1 C15 1.469(2) . ?
N2 C17 1.275(2) . ?
N2 C19 1.453(2) . ?
C1 C2 1.378(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.378(2) . ?
C3 C4 1.396(3) . ?
C4 C5 1.407(3) . ?
C4 C7 1.535(3) . ?
C5 C6 1.402(3) . ?
C6 C11 1.529(2) . ?
C7 C9 1.519(3) . ?
C7 C10 1.527(3) . ?
C7 C8 1.531(3) . ?
C11 C13 1.525(3) . ?
C11 C14 1.536(2) . ?
C11 C12 1.537(3) . ?
C15 C16 1.512(2) . ?
C15 C17 1.543(2) . ?
C17 C18 1.494(3) . ?
C19 C24 1.400(3) . ?
C19 C20 1.403(2) . ?
C20 C21 1.387(2) . ?
C20 C25 1.524(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.394(2) . ?
C24 C28 1.526(2) . ?
C25 C27 1.530(3) . ?
C25 C26 1.531(3) . ?
C28 C30 1.496(3) . ?
C28 C29 1.540(4) . ?
O1S C3S 1.420(3) . ?
O1S C1S 1.469(3) . ?
C1S C2S 1.473(4) . ?
C3S C4S 1.489(4) . ?

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
N2 Cd1 N1 71.48(5) . . ?
N2 Cd1 I1 119.21(3) . . ?
N1 Cd1 I1 116.94(4) . . ?
N2 Cd1 I2 114.94(3) . . ?
N1 Cd1 I2 101.91(3) . . ?
I1 Cd1 I2 120.395(6) . . ?
C1 O1 C15 104.46(12) . . ?
C2 N1 C15 102.34(13) . . ?
C2 N1 Cd1 117.49(9) . . ?
C15 N1 Cd1 109.44(10) . . ?
C17 N2 C19 120.11(15) . . ?
C17 N2 Cd1 117.87(11) . . ?
C19 N2 Cd1 122.00(10) . . ?
C2 C1 O1 110.45(15) . . ?
C2 C1 C6 122.53(16) . . ?
O1 C1 C6 126.93(15) . . ?
C1 C2 C3 122.77(16) . . ?
C1 C2 N1 108.87(15) . . ?
C3 C2 N1 128.33(16) . . ?
C2 C3 C4 117.58(16) . . ?
C3 C4 C5 118.52(16) . . ?
C3 C4 C7 121.48(16) . . ?
C5 C4 C7 119.99(16) . . ?
C6 C5 C4 124.88(17) . . ?
C1 C6 C5 113.68(16) . . ?
C1 C6 C11 122.20(16) . . ?
C5 C6 C11 124.09(16) . . ?
C9 C7 C10 108.7(2) . . ?
C9 C7 C8 108.15(16) . . ?
C10 C7 C8 108.60(18) . . ?
C9 C7 C4 112.13(17) . . ?
C10 C7 C4 109.22(15) . . ?
C8 C7 C4 109.93(17) . . ?
C13 C11 C6 112.01(15) . . ?
C13 C11 C14 109.14(16) . . ?
C6 C11 C14 108.44(15) . . ?
C13 C11 C12 107.78(16) . . ?
C6 C11 C12 110.12(16) . . ?
C14 C11 C12 109.32(17) . . ?
O1 C15 N1 105.96(14) . . ?
O1 C15 C16 109.63(13) . . ?
N1 C15 C16 113.63(14) . . ?
O1 C15 C17 106.13(13) . . ?
N1 C15 C17 109.82(12) . . ?
C16 C15 C17 111.28(15) . . ?
N2 C17 C18 124.82(15) . . ?
N2 C17 C15 118.37(15) . . ?
C18 C17 C15 116.81(14) . . ?
C24 C19 C20 122.57(15) . . ?
C24 C19 N2 118.53(14) . . ?
C20 C19 N2 118.79(16) . . ?
C21 C20 C19 117.20(17) . . ?
C21 C20 C25 119.35(15) . . ?
C19 C20 C25 123.44(15) . . ?
C22 C21 C20 121.75(16) . . ?
C21 C22 C23 119.83(16) . . ?
C22 C23 C24 120.82(18) . . ?
C23 C24 C19 117.80(16) . . ?
C23 C24 C28 120.51(18) . . ?
C19 C24 C28 121.68(15) . . ?
C20 C25 C27 111.78(17) . . ?
C20 C25 C26 110.96(16) . . ?
C27 C25 C26 110.21(16) . . ?
C30 C28 C24 111.81(17) . . ?
C30 C28 C29 109.1(2) . . ?
C24 C28 C29 110.00(18) . . ?
C3S O1S C1S 112.45(18) . . ?
O1S C1S C2S 112.8(2) . . ?
O1S C3S C4S 108.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 957572'
#######################################################################
#
#                 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_cddado

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68.20 H107.50 Cd2 N4 O3.55'
_chemical_formula_weight         1265.08

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                   12.7219(2)
_cell_length_b                   17.4042(4)
_cell_length_c                   17.4215(4)
_cell_angle_alpha                72.4734(19)
_cell_angle_beta                 78.2835(17)
_cell_angle_gamma                73.5610(17)
_cell_volume                     3498.52(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19904
_cell_measurement_theta_min      3.2820
_cell_measurement_theta_max      31.9020

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7805
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53781
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13581
_reflns_number_gt                11179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0890P)²+20.7253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13581
_refine_ls_number_parameters     736
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.02755(2) -0.138136(17) 0.329810(18) 0.02336(7) Uani 1 1 d . . .
Cd2 Cd -0.11585(2) -0.150135(17) 0.192746(18) 0.02458(7) Uani 1 1 d . . .
O1 O -0.1519(2) -0.08226(16) 0.28947(18) 0.0270(7) Uani 1 1 d . . .
O2 O 0.0603(2) -0.15502(16) 0.19467(17) 0.0249(7) Uani 1 1 d . . .
N1 N 0.0071(3) 0.00170(19) 0.2582(2) 0.0232(7) Uani 1 1 d . . .
N2 N 0.1986(3) -0.0941(2) 0.3079(2) 0.0248(8) Uani 1 1 d . . .
N3 N -0.0129(3) -0.2933(2) 0.2721(2) 0.0254(8) Uani 1 1 d . . .
N4 N -0.1399(3) -0.4021(2) 0.4534(2) 0.0267(8) Uani 1 1 d . . .
C1 C -0.1840(3) -0.0004(2) 0.2749(2) 0.0240(9) Uani 1 1 d . . .
C2 C -0.1018(3) 0.0472(2) 0.2489(2) 0.0224(9) Uani 1 1 d . . .
C3 C -0.1318(3) 0.1339(2) 0.2320(2) 0.0246(9) Uani 1 1 d . . .
H3A H -0.0759 0.1640 0.2156 0.030 Uiso 1 1 calc R . .
C4 C -0.2427(4) 0.1767(3) 0.2389(3) 0.0289(10) Uani 1 1 d . . .
C5 C -0.3214(3) 0.1295(3) 0.2670(3) 0.0271(10) Uani 1 1 d . . .
H5A H -0.3969 0.1582 0.2725 0.033 Uiso 1 1 calc R . .
C6 C -0.2970(3) 0.0429(2) 0.2875(3) 0.0253(9) Uani 1 1 d . . .
C7 C -0.2772(5) 0.2718(3) 0.2234(4) 0.0454(6) Uani 1 1 d U . .
C8 C -0.1945(5) 0.3114(4) 0.1551(4) 0.0572(6) Uani 1 1 d U . .
H8A H -0.2185 0.3720 0.1438 0.086 Uiso 1 1 calc R . .
H8B H -0.1921 0.2945 0.1058 0.086 Uiso 1 1 calc R . .
H8C H -0.1208 0.2928 0.1724 0.086 Uiso 1 1 calc R . .
C9 C -0.2876(6) 0.2959(4) 0.2997(4) 0.0609(6) Uani 1 1 d U . .
H9A H -0.3294 0.2616 0.3434 0.091 Uiso 1 1 calc R . .
H9B H -0.3263 0.3544 0.2922 0.091 Uiso 1 1 calc R . .
H9C H -0.2138 0.2876 0.3140 0.091 Uiso 1 1 calc R . .
C10 C -0.3894(5) 0.3076(4) 0.1924(4) 0.0533(5) Uani 1 1 d U . .
H10A H -0.4480 0.2968 0.2375 0.080 Uiso 1 1 calc R . .
H10B H -0.3927 0.2815 0.1506 0.080 Uiso 1 1 calc R . .
H10C H -0.3997 0.3676 0.1692 0.080 Uiso 1 1 calc R . .
C11 C -0.3880(3) -0.0049(3) 0.3274(3) 0.0276(10) Uani 1 1 d . . .
C12 C -0.3615(4) -0.0598(3) 0.4117(3) 0.0344(11) Uani 1 1 d . . .
H12A H -0.2860 -0.0944 0.4070 0.052 Uiso 1 1 calc R . .
H12B H -0.4137 -0.0954 0.4339 0.052 Uiso 1 1 calc R . .
H12C H -0.3677 -0.0246 0.4478 0.052 Uiso 1 1 calc R . .
C13 C -0.5025(4) 0.0537(3) 0.3396(3) 0.0376(12) Uani 1 1 d . . .
H13A H -0.5219 0.0906 0.2871 0.056 Uiso 1 1 calc R . .
H13B H -0.5008 0.0868 0.3757 0.056 Uiso 1 1 calc R . .
H13C H -0.5578 0.0208 0.3639 0.056 Uiso 1 1 calc R . .
C14 C -0.3989(4) -0.0575(3) 0.2740(3) 0.0329(10) Uani 1 1 d . . .
H14A H -0.3288 -0.0981 0.2669 0.049 Uiso 1 1 calc R . .
H14B H -0.4174 -0.0214 0.2209 0.049 Uiso 1 1 calc R . .
H14C H -0.4576 -0.0867 0.3003 0.049 Uiso 1 1 calc R . .
C15 C 0.0959(3) 0.0227(2) 0.2178(2) 0.0245(9) Uani 1 1 d . . .
C16 C 0.2023(3) -0.0271(2) 0.2528(3) 0.0258(9) Uani 1 1 d . . .
C17 C 0.1039(4) 0.0927(3) 0.1423(3) 0.0335(11) Uani 1 1 d . . .
H17A H 0.0367 0.1081 0.1164 0.050 Uiso 1 1 calc R . .
H17B H 0.1682 0.0748 0.1045 0.050 Uiso 1 1 calc R . .
H17C H 0.1121 0.1407 0.1569 0.050 Uiso 1 1 calc R . .
C18 C 0.3031(4) 0.0080(3) 0.2222(3) 0.0335(11) Uani 1 1 d . . .
H18A H 0.3555 -0.0161 0.2622 0.050 Uiso 1 1 calc R . .
H18B H 0.2812 0.0684 0.2136 0.050 Uiso 1 1 calc R . .
H18C H 0.3382 -0.0053 0.1708 0.050 Uiso 1 1 calc R . .
C19 C 0.2856(3) -0.1371(2) 0.3579(3) 0.0237(9) Uani 1 1 d . . .
C20 C 0.3714(3) -0.2016(3) 0.3365(3) 0.0273(10) Uani 1 1 d . . .
C21 C 0.4499(3) -0.2430(3) 0.3904(3) 0.0302(10) Uani 1 1 d . . .
H21A H 0.5090 -0.2865 0.3773 0.036 Uiso 1 1 calc R . .
C22 C 0.4438(4) -0.2225(3) 0.4618(3) 0.0332(11) Uani 1 1 d . . .
H22A H 0.4991 -0.2505 0.4966 0.040 Uiso 1 1 calc R . .
C23 C 0.3560(4) -0.1604(3) 0.4826(3) 0.0305(10) Uani 1 1 d . . .
H23A H 0.3520 -0.1466 0.5321 0.037 Uiso 1 1 calc R . .
C24 C 0.2739(3) -0.1180(2) 0.4329(3) 0.0252(9) Uani 1 1 d . . .
C25 C 0.3789(4) -0.2279(3) 0.2601(3) 0.0309(10) Uani 1 1 d . . .
H25A H 0.3170 -0.1901 0.2297 0.037 Uiso 1 1 calc R . .
C26 C 0.3641(5) -0.3156(3) 0.2805(3) 0.0446(13) Uani 1 1 d . . .
H26A H 0.2952 -0.3198 0.3172 0.067 Uiso 1 1 calc R . .
H26B H 0.4266 -0.3545 0.3070 0.067 Uiso 1 1 calc R . .
H26C H 0.3608 -0.3292 0.2305 0.067 Uiso 1 1 calc R . .
C27 C 0.4882(4) -0.2202(4) 0.2043(3) 0.0482(14) Uani 1 1 d . . .
H27A H 0.4981 -0.1639 0.1938 0.072 Uiso 1 1 calc R . .
H27B H 0.4862 -0.2314 0.1529 0.072 Uiso 1 1 calc R . .
H27C H 0.5500 -0.2604 0.2308 0.072 Uiso 1 1 calc R . .
C28 C 0.1737(3) -0.0550(3) 0.4584(3) 0.0267(9) Uani 1 1 d . . .
H28A H 0.1113 -0.0561 0.4323 0.032 Uiso 1 1 calc R . .
C29 C 0.1376(4) -0.0758(3) 0.5501(3) 0.0356(11) Uani 1 1 d . . .
H29A H 0.1305 -0.1333 0.5693 0.053 Uiso 1 1 calc R . .
H29B H 0.0662 -0.0385 0.5620 0.053 Uiso 1 1 calc R . .
H29C H 0.1930 -0.0688 0.5776 0.053 Uiso 1 1 calc R . .
C30 C 0.1903(4) 0.0344(3) 0.4281(3) 0.0324(11) Uani 1 1 d . . .
H30A H 0.2069 0.0491 0.3688 0.049 Uiso 1 1 calc R . .
H30B H 0.2518 0.0379 0.4518 0.049 Uiso 1 1 calc R . .
H30C H 0.1227 0.0730 0.4444 0.049 Uiso 1 1 calc R . .
C31 C 0.1149(3) -0.2252(2) 0.1710(2) 0.0261(9) Uani 1 1 d . . .
C32 C 0.0861(4) -0.3000(2) 0.2154(3) 0.0285(10) Uani 1 1 d . . .
C33 C 0.1411(4) -0.3751(3) 0.1969(3) 0.0330(11) Uani 1 1 d . . .
H33A H 0.1210 -0.4249 0.2290 0.040 Uiso 1 1 calc R . .
C34 C 0.2241(4) -0.3779(3) 0.1328(3) 0.0357(12) Uani 1 1 d . A .
C35 C 0.2480(4) -0.3021(3) 0.0855(3) 0.0333(11) Uani 1 1 d . . .
H35A H 0.3048 -0.3033 0.0407 0.040 Uiso 1 1 calc R . .
C36 C 0.1931(4) -0.2250(2) 0.1005(2) 0.0271(10) Uani 1 1 d . . .
C37 C 0.2839(2) -0.4600(2) 0.11280(16) 0.0475(15) Uani 1 1 d D . .
C38 C 0.3198(8) -0.5272(4) 0.1880(3) 0.047(2) Uani 0.603(6) 1 d PD A 1
H38A H 0.2568 -0.5292 0.2310 0.070 Uiso 0.603(6) 1 calc PR A 1
H38B H 0.3793 -0.5147 0.2066 0.070 Uiso 0.603(6) 1 calc PR A 1
H38C H 0.3464 -0.5810 0.1750 0.070 Uiso 0.603(6) 1 calc PR A 1
C39 C 0.2010(5) -0.4926(4) 0.0856(5) 0.059(2) Uani 0.603(6) 1 d PD A 1
H39A H 0.1404 -0.5011 0.1296 0.088 Uiso 0.603(6) 1 calc PR A 1
H39B H 0.2384 -0.5454 0.0722 0.088 Uiso 0.603(6) 1 calc PR A 1
H39C H 0.1714 -0.4521 0.0376 0.088 Uiso 0.603(6) 1 calc PR A 1
C40 C 0.3735(5) -0.4540(5) 0.0401(4) 0.051(2) Uani 0.603(6) 1 d PD A 1
H40A H 0.3426 -0.4126 -0.0069 0.076 Uiso 0.603(6) 1 calc PR A 1
H40B H 0.4015 -0.5080 0.0277 0.076 Uiso 0.603(6) 1 calc PR A 1
H40C H 0.4342 -0.4374 0.0527 0.076 Uiso 0.603(6) 1 calc PR A 1
C38' C 0.4044(4) -0.4683(7) 0.1225(7) 0.047(2) Uani 0.397(6) 1 d PD A 2
H38D H 0.4070 -0.4600 0.1752 0.070 Uiso 0.397(6) 1 calc PR A 2
H38E H 0.4345 -0.4264 0.0790 0.070 Uiso 0.397(6) 1 calc PR A 2
H38F H 0.4484 -0.5237 0.1195 0.070 Uiso 0.397(6) 1 calc PR A 2
C39' C 0.2493(9) -0.5353(4) 0.1737(7) 0.059(2) Uani 0.397(6) 1 d PD A 2
H39D H 0.1692 -0.5277 0.1778 0.088 Uiso 0.397(6) 1 calc PR A 2
H39E H 0.2692 -0.5413 0.2270 0.088 Uiso 0.397(6) 1 calc PR A 2
H39F H 0.2873 -0.5854 0.1554 0.088 Uiso 0.397(6) 1 calc PR A 2
C40' C 0.2798(11) -0.4596(7) 0.0259(3) 0.051(2) Uani 0.397(6) 1 d PD A 2
H40D H 0.2039 -0.4361 0.0130 0.076 Uiso 0.397(6) 1 calc PR A 2
H40E H 0.3046 -0.5165 0.0202 0.076 Uiso 0.397(6) 1 calc PR A 2
H40F H 0.3284 -0.4259 -0.0114 0.076 Uiso 0.397(6) 1 calc PR A 2
C41 C 0.2129(4) -0.1444(2) 0.0390(3) 0.0282(10) Uani 1 1 d . . .
C42 C 0.1030(4) -0.0935(3) 0.0074(4) 0.0544(16) Uani 1 1 d . . .
H42A H 0.0493 -0.0781 0.0525 0.082 Uiso 1 1 calc R . .
H42B H 0.0747 -0.1267 -0.0164 0.082 Uiso 1 1 calc R . .
H42C H 0.1149 -0.0431 -0.0339 0.082 Uiso 1 1 calc R . .
C43 C 0.2548(4) -0.0923(3) 0.0769(3) 0.0414(12) Uani 1 1 d . . .
H43A H 0.2048 -0.0833 0.1259 0.062 Uiso 1 1 calc R . .
H43B H 0.2575 -0.0386 0.0380 0.062 Uiso 1 1 calc R . .
H43C H 0.3290 -0.1214 0.0913 0.062 Uiso 1 1 calc R . .
C44 C 0.2960(6) -0.1599(3) -0.0343(3) 0.0543(18) Uani 1 1 d . . .
H44A H 0.3084 -0.1069 -0.0700 0.081 Uiso 1 1 calc R . .
H44B H 0.2671 -0.1875 -0.0640 0.081 Uiso 1 1 calc R . .
H44C H 0.3660 -0.1953 -0.0160 0.081 Uiso 1 1 calc R . .
C45 C -0.0208(3) -0.3460(2) 0.3416(3) 0.0253(9) Uani 1 1 d . . .
C46 C -0.1328(3) -0.3422(2) 0.3907(3) 0.0235(9) Uani 1 1 d . . .
C47 C 0.0741(4) -0.4118(3) 0.3799(3) 0.0286(10) Uani 1 1 d . . .
H47A H 0.1443 -0.3981 0.3526 0.043 Uiso 1 1 calc R . .
H47B H 0.0727 -0.4659 0.3743 0.043 Uiso 1 1 calc R . .
H47C H 0.0666 -0.4140 0.4376 0.043 Uiso 1 1 calc R . .
C48 C -0.2280(4) -0.2710(3) 0.3609(3) 0.0313(11) Uani 1 1 d . . .
H48A H -0.2952 -0.2763 0.3992 0.047 Uiso 1 1 calc R . .
H48B H -0.2397 -0.2722 0.3074 0.047 Uiso 1 1 calc R . .
H48C H -0.2107 -0.2183 0.3566 0.047 Uiso 1 1 calc R . .
C49 C -0.2413(3) -0.4096(3) 0.5045(3) 0.0280(10) Uani 1 1 d . . .
C50 C -0.2932(3) -0.4700(3) 0.5010(3) 0.0318(11) Uani 1 1 d . . .
C51 C -0.3872(4) -0.4814(3) 0.5552(3) 0.0384(12) Uani 1 1 d . . .
H51A H -0.4235 -0.5213 0.5530 0.046 Uiso 1 1 calc R . .
C52 C -0.4292(4) -0.4363(3) 0.6122(3) 0.0401(13) Uani 1 1 d . . .
H52A H -0.4939 -0.4450 0.6485 0.048 Uiso 1 1 calc R . .
C53 C -0.3764(4) -0.3783(3) 0.6160(3) 0.0375(12) Uani 1 1 d . . .
H53A H -0.4058 -0.3475 0.6555 0.045 Uiso 1 1 calc R . .
C54 C -0.2808(4) -0.3638(3) 0.5635(3) 0.0321(11) Uani 1 1 d . . .
C55 C -0.2457(4) -0.5198(3) 0.4383(3) 0.0389(12) Uani 1 1 d . . .
H55A H -0.1639 -0.5260 0.4287 0.047 Uiso 1 1 calc R . .
C56 C -0.2903(5) -0.4728(3) 0.3579(3) 0.0482(13) Uani 1 1 d . . .
H56A H -0.2587 -0.5054 0.3180 0.072 Uiso 1 1 calc R . .
H56B H -0.2700 -0.4193 0.3380 0.072 Uiso 1 1 calc R . .
H56C H -0.3710 -0.4635 0.3659 0.072 Uiso 1 1 calc R . .
C57 C -0.2665(4) -0.6071(3) 0.4670(4) 0.0472(13) Uani 1 1 d . . .
H57A H -0.2185 -0.6411 0.4318 0.071 Uiso 1 1 calc R . .
H57B H -0.3440 -0.6037 0.4644 0.071 Uiso 1 1 calc R . .
H57C H -0.2502 -0.6323 0.5230 0.071 Uiso 1 1 calc R . .
C58 C -0.2195(4) -0.3039(3) 0.5709(3) 0.0348(11) Uani 1 1 d . . .
H58A H -0.1930 -0.2744 0.5146 0.042 Uiso 1 1 calc R . .
C59 C -0.2938(5) -0.2377(3) 0.6124(4) 0.0562(17) Uani 1 1 d . . .
H59A H -0.3598 -0.2103 0.5849 0.084 Uiso 1 1 calc R . .
H59B H -0.2532 -0.1965 0.6094 0.084 Uiso 1 1 calc R . .
H59C H -0.3159 -0.2640 0.6694 0.084 Uiso 1 1 calc R . .
C60 C -0.1166(4) -0.3517(3) 0.6138(3) 0.0385(12) Uani 1 1 d . . .
H60A H -0.0667 -0.3883 0.5818 0.058 Uiso 1 1 calc R . .
H60B H -0.1392 -0.3850 0.6678 0.058 Uiso 1 1 calc R . .
H60C H -0.0784 -0.3123 0.6190 0.058 Uiso 1 1 calc R . .
C61 C 0.0215(4) -0.2164(3) 0.4514(3) 0.0350(11) Uani 1 1 d . . .
H61A H 0.0880 -0.2207 0.4742 0.052 Uiso 1 1 calc R . .
H61B H 0.0178 -0.2717 0.4508 0.052 Uiso 1 1 calc R . .
H61C H -0.0441 -0.1925 0.4848 0.052 Uiso 1 1 calc R . .
C62 C -0.2180(4) -0.1410(4) 0.1048(3) 0.0471(13) Uani 1 1 d . . .
H62A H -0.2660 -0.0850 0.0917 0.071 Uiso 1 1 calc R . .
H62B H -0.2636 -0.1815 0.1271 0.071 Uiso 1 1 calc R . .
H62C H -0.1712 -0.1522 0.0554 0.071 Uiso 1 1 calc R . .
O1S O 0.1967(4) 0.3699(3) -0.0745(3) 0.0873(11) Uani 1 1 d DU . .
C1S C 0.0951(4) 0.3571(5) -0.0909(4) 0.091(2) Uani 1 1 d D B .
H1SA H 0.1128 0.3239 -0.1311 0.109 Uiso 1 1 calc R . .
H1SB H 0.0450 0.4111 -0.1130 0.109 Uiso 1 1 calc R . .
C2S C 0.0404(7) 0.3114(6) -0.0111(5) 0.099(3) Uani 1 1 d D . .
H2SA H -0.0296 0.3040 -0.0195 0.149 Uiso 1 1 calc R B .
H2SB H 0.0262 0.3436 0.0288 0.149 Uiso 1 1 calc R . .
H2SC H 0.0893 0.2570 0.0088 0.149 Uiso 1 1 calc R . .
C3S C 0.2529(5) 0.4123(4) -0.1493(4) 0.0567(13) Uani 0.55 1 d PDU B 1
H3SA H 0.2001 0.4633 -0.1747 0.068 Uiso 0.55 1 calc PR B 1
H3SB H 0.2752 0.3761 -0.1870 0.068 Uiso 0.55 1 calc PR B 1
C4S C 0.3554(8) 0.4363(7) -0.1395(9) 0.0864(19) Uani 0.55 1 d PDU B 1
H4SA H 0.3874 0.4656 -0.1925 0.130 Uiso 0.55 1 calc PR B 1
H4SB H 0.4099 0.3862 -0.1169 0.130 Uiso 0.55 1 calc PR B 1
H4SC H 0.3343 0.4727 -0.1027 0.130 Uiso 0.55 1 calc PR B 1
C3S' C 0.3141(6) 0.3479(5) -0.0445(5) 0.0567(13) Uani 0.45 1 d PDU B 2
H3SC H 0.3126 0.3620 0.0068 0.068 Uiso 0.45 1 calc PR B 2
H3SD H 0.3586 0.2910 -0.0440 0.068 Uiso 0.45 1 calc PR B 2
C4S' C 0.3391(17) 0.4150(8) -0.1223(8) 0.0864(19) Uani 0.45 1 d PD B 2
H4SD H 0.4139 0.4217 -0.1253 0.130 Uiso 0.45 1 calc PR B 2
H4SE H 0.2855 0.4677 -0.1210 0.130 Uiso 0.45 1 calc PR B 2
H4SF H 0.3338 0.3981 -0.1699 0.130 Uiso 0.45 1 calc PR B 2
O2S O 0.3093(8) 0.1928(4) 0.1076(4) 0.0873(11) Uani 0.55 1 d PD C 1
C6S C 0.4350(13) 0.1025(5) 0.0294(10) 0.099(3) Uani 0.55 1 d PD C 1
H6SA H 0.4871 0.1022 -0.0205 0.149 Uiso 0.55 1 calc PR C 1
H6SB H 0.3748 0.0783 0.0280 0.149 Uiso 0.55 1 calc PR C 1
H6SC H 0.4736 0.0698 0.0764 0.149 Uiso 0.55 1 calc PR C 1
C5S C 0.3876(10) 0.1917(6) 0.0359(7) 0.091(2) Uani 0.55 1 d PD C 1
H5SA H 0.4480 0.2162 0.0381 0.109 Uiso 0.55 1 calc PR C 1
H5SB H 0.3509 0.2255 -0.0126 0.109 Uiso 0.55 1 calc PR C 1
C7S C 0.2726(8) 0.2729(4) 0.1230(5) 0.0567(13) Uani 0.55 1 d PD C 1
H7SA H 0.2512 0.3155 0.0728 0.068 Uiso 0.55 1 calc PR C 1
H7SB H 0.3332 0.2863 0.1405 0.068 Uiso 0.55 1 calc PR C 1
C8S C 0.1733(10) 0.2731(8) 0.1896(7) 0.0864(19) Uani 0.55 1 d PD C 1
H8SA H 0.1463 0.3285 0.1991 0.130 Uiso 0.55 1 calc PR C 1
H8SB H 0.1958 0.2326 0.2398 0.130 Uiso 0.55 1 calc PR C 1
H8SC H 0.1144 0.2585 0.1725 0.130 Uiso 0.55 1 calc PR C 1


_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 C61 2.146(4) . ?
Cd1 N1 2.344(3) . ?
Cd1 O1 2.374(3) . ?
Cd1 O2 2.398(3) . ?
Cd1 N2 2.428(4) . ?
Cd1 Cd2 3.3702(4) . ?
Cd2 C62 2.146(5) . ?
Cd2 O2 2.225(3) . ?
Cd2 O1 2.241(3) . ?
Cd2 N3 2.578(3) . ?
O1 C1 1.325(5) . ?
O2 C31 1.361(5) . ?
N1 C15 1.289(5) . ?
N1 C2 1.402(5) . ?
N2 C16 1.274(5) . ?
N2 C19 1.441(5) . ?
N3 C45 1.285(5) . ?
N3 C32 1.434(6) . ?
N4 C46 1.271(5) . ?
N4 C49 1.426(5) . ?
C1 C6 1.429(5) . ?
C1 C2 1.434(6) . ?
C2 C3 1.400(5) . ?
C3 C4 1.396(6) . ?
C4 C5 1.393(6) . ?
C4 C7 1.540(6) . ?
C5 C6 1.397(6) . ?
C6 C11 1.544(6) . ?
C7 C9 1.481(9) . ?
C7 C10 1.525(8) . ?
C7 C8 1.552(8) . ?
C11 C12 1.535(6) . ?
C11 C14 1.536(7) . ?
C11 C13 1.540(6) . ?
C15 C17 1.508(6) . ?
C15 C16 1.520(5) . ?
C16 C18 1.507(6) . ?
C19 C20 1.408(5) . ?
C19 C24 1.411(6) . ?
C20 C21 1.402(6) . ?
C20 C25 1.510(6) . ?
C21 C22 1.375(7) . ?
C22 C23 1.392(6) . ?
C23 C24 1.390(6) . ?
C24 C28 1.516(5) . ?
C25 C26 1.517(7) . ?
C25 C27 1.542(7) . ?
C28 C29 1.529(6) . ?
C28 C30 1.547(6) . ?
C31 C32 1.406(6) . ?
C31 C36 1.414(6) . ?
C32 C33 1.396(6) . ?
C33 C34 1.374(7) . ?
C34 C35 1.408(7) . ?
C34 C37 1.524(6) . ?
C35 C36 1.401(6) . ?
C36 C41 1.538(6) . ?
C37 C38 1.520(4) . ?
C37 C40 1.521(4) . ?
C37 C40' 1.524(5) . ?
C37 C39' 1.529(5) . ?
C37 C38' 1.537(4) . ?
C37 C39 1.537(5) . ?
C41 C43 1.523(7) . ?
C41 C44 1.523(7) . ?
C41 C42 1.536(6) . ?
C45 C46 1.500(6) . ?
C45 C47 1.517(5) . ?
C46 C48 1.514(5) . ?
C49 C50 1.411(7) . ?
C49 C54 1.414(7) . ?
C50 C51 1.386(6) . ?
C50 C55 1.523(7) . ?
C51 C52 1.380(8) . ?
C52 C53 1.385(8) . ?
C53 C54 1.401(7) . ?
C54 C58 1.514(7) . ?
C55 C56 1.524(7) . ?
C55 C57 1.530(7) . ?
C58 C59 1.534(7) . ?
C58 C60 1.539(7) . ?
O1S C3S 1.447(6) . ?
O1S C1S 1.468(6) . ?
O1S C3S' 1.588(8) . ?
C1S C2S 1.518(7) . ?
C3S C4S 1.532(9) . ?
C3S' C4S' 1.544(9) . ?
O2S C7S 1.429(7) . ?
O2S C5S 1.432(9) . ?
C6S C5S 1.529(9) . ?
C7S C8S 1.531(9) . ?

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
C61 Cd1 N1 141.20(16) . . ?
C61 Cd1 O1 111.19(15) . . ?
N1 Cd1 O1 69.72(11) . . ?
C61 Cd1 O2 137.26(14) . . ?
N1 Cd1 O2 81.53(11) . . ?
O1 Cd1 O2 78.57(10) . . ?
C61 Cd1 N2 104.30(16) . . ?
N1 Cd1 N2 68.15(11) . . ?
O1 Cd1 N2 137.62(10) . . ?
O2 Cd1 N2 90.93(11) . . ?
C61 Cd1 Cd2 121.96(14) . . ?
N1 Cd1 Cd2 85.48(9) . . ?
O1 Cd1 Cd2 41.57(7) . . ?
O2 Cd1 Cd2 41.21(7) . . ?
N2 Cd1 Cd2 129.30(8) . . ?
C62 Cd2 O2 137.32(16) . . ?
C62 Cd2 O1 128.85(17) . . ?
O2 Cd2 O1 85.17(10) . . ?
C62 Cd2 N3 120.40(18) . . ?
O2 Cd2 N3 67.89(11) . . ?
O1 Cd2 N3 99.01(10) . . ?
C62 Cd2 Cd1 172.42(16) . . ?
O2 Cd2 Cd1 45.26(8) . . ?
O1 Cd2 Cd1 44.66(7) . . ?
N3 Cd2 Cd1 66.92(8) . . ?
C1 O1 Cd2 123.5(3) . . ?
C1 O1 Cd1 113.6(2) . . ?
Cd2 O1 Cd1 93.76(10) . . ?
C31 O2 Cd2 102.8(2) . . ?
C31 O2 Cd1 126.8(2) . . ?
Cd2 O2 Cd1 93.53(10) . . ?
C15 N1 C2 126.6(3) . . ?
C15 N1 Cd1 116.0(2) . . ?
C2 N1 Cd1 115.6(3) . . ?
C16 N2 C19 122.5(4) . . ?
C16 N2 Cd1 115.0(3) . . ?
C19 N2 Cd1 122.3(3) . . ?
C45 N3 C32 122.1(3) . . ?
C45 N3 Cd2 140.6(3) . . ?
C32 N3 Cd2 96.6(2) . . ?
C46 N4 C49 122.8(3) . . ?
O1 C1 C6 122.9(4) . . ?
O1 C1 C2 119.0(3) . . ?
C6 C1 C2 118.0(3) . . ?
C3 C2 N1 122.2(4) . . ?
C3 C2 C1 121.0(3) . . ?
N1 C2 C1 115.4(3) . . ?
C4 C3 C2 121.1(4) . . ?
C5 C4 C3 117.3(4) . . ?
C5 C4 C7 120.8(4) . . ?
C3 C4 C7 121.8(4) . . ?
C4 C5 C6 124.6(4) . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C11 121.2(3) . . ?
C1 C6 C11 120.9(3) . . ?
C9 C7 C10 106.7(5) . . ?
C9 C7 C4 110.4(4) . . ?
C10 C7 C4 111.6(5) . . ?
C9 C7 C8 112.8(5) . . ?
C10 C7 C8 105.4(5) . . ?
C4 C7 C8 109.7(4) . . ?
C12 C11 C14 110.6(4) . . ?
C12 C11 C13 107.0(4) . . ?
C14 C11 C13 106.4(4) . . ?
C12 C11 C6 109.5(4) . . ?
C14 C11 C6 111.0(4) . . ?
C13 C11 C6 112.3(4) . . ?
N1 C15 C17 126.9(4) . . ?
N1 C15 C16 115.5(3) . . ?
C17 C15 C16 117.6(4) . . ?
N2 C16 C18 124.9(4) . . ?
N2 C16 C15 117.4(4) . . ?
C18 C16 C15 117.7(3) . . ?
C20 C19 C24 122.0(4) . . ?
C20 C19 N2 120.8(4) . . ?
C24 C19 N2 116.9(3) . . ?
C21 C20 C19 117.3(4) . . ?
C21 C20 C25 120.2(4) . . ?
C19 C20 C25 122.5(4) . . ?
C22 C21 C20 121.8(4) . . ?
C21 C22 C23 119.6(4) . . ?
C24 C23 C22 121.6(4) . . ?
C23 C24 C19 117.6(4) . . ?
C23 C24 C28 121.6(4) . . ?
C19 C24 C28 120.8(3) . . ?
C20 C25 C26 110.8(4) . . ?
C20 C25 C27 112.0(4) . . ?
C26 C25 C27 110.6(4) . . ?
C24 C28 C29 113.2(3) . . ?
C24 C28 C30 112.5(3) . . ?
C29 C28 C30 109.9(4) . . ?
O2 C31 C32 118.1(4) . . ?
O2 C31 C36 122.9(4) . . ?
C32 C31 C36 118.8(4) . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 N3 121.3(4) . . ?
C31 C32 N3 116.4(3) . . ?
C34 C33 C32 120.7(4) . . ?
C33 C34 C35 117.4(4) . . ?
C33 C34 C37 120.5(4) . . ?
C35 C34 C37 122.0(4) . . ?
C36 C35 C34 123.9(4) . . ?
C35 C36 C31 117.1(4) . . ?
C35 C36 C41 120.3(4) . . ?
C31 C36 C41 122.4(4) . . ?
C38 C37 C40 114.4(5) . . ?
C38 C37 C34 111.6(4) . . ?
C40 C37 C34 114.9(4) . . ?
C38 C37 C40' 134.3(5) . . ?
C40 C37 C40' 50.6(6) . . ?
C34 C37 C40' 113.4(5) . . ?
C38 C37 C39' 39.7(6) . . ?
C40 C37 C39' 131.1(6) . . ?
C34 C37 C39' 113.8(5) . . ?
C40' C37 C39' 111.4(7) . . ?
C38 C37 C38' 68.1(6) . . ?
C40 C37 C38' 58.5(5) . . ?
C34 C37 C38' 102.8(5) . . ?
C40' C37 C38' 108.4(7) . . ?
C39' C37 C38' 106.2(7) . . ?
C38 C37 C39 103.5(5) . . ?
C40 C37 C39 102.7(5) . . ?
C34 C37 C39 108.5(4) . . ?
C40' C37 C39 54.4(6) . . ?
C39' C37 C39 65.1(6) . . ?
C38' C37 C39 148.3(5) . . ?
C43 C41 C44 107.4(4) . . ?
C43 C41 C42 108.7(4) . . ?
C44 C41 C42 107.3(4) . . ?
C43 C41 C36 112.1(4) . . ?
C44 C41 C36 112.8(4) . . ?
C42 C41 C36 108.4(4) . . ?
N3 C45 C46 118.1(3) . . ?
N3 C45 C47 125.7(4) . . ?
C46 C45 C47 116.2(3) . . ?
N4 C46 C45 115.9(3) . . ?
N4 C46 C48 125.4(4) . . ?
C45 C46 C48 118.6(3) . . ?
C50 C49 C54 121.4(4) . . ?
C50 C49 N4 118.5(4) . . ?
C54 C49 N4 119.7(4) . . ?
C51 C50 C49 118.3(5) . . ?
C51 C50 C55 122.1(5) . . ?
C49 C50 C55 119.6(4) . . ?
C52 C51 C50 121.7(5) . . ?
C51 C52 C53 119.5(5) . . ?
C52 C53 C54 121.9(5) . . ?
C53 C54 C49 117.2(5) . . ?
C53 C54 C58 121.8(5) . . ?
C49 C54 C58 121.0(4) . . ?
C50 C55 C56 110.4(4) . . ?
C50 C55 C57 112.9(4) . . ?
C56 C55 C57 110.8(5) . . ?
C54 C58 C59 112.6(4) . . ?
C54 C58 C60 110.3(4) . . ?
C59 C58 C60 111.9(5) . . ?
C3S O1S C1S 109.4(5) . . ?
C3S O1S C3S' 82.9(5) . . ?
C1S O1S C3S' 158.8(6) . . ?
O1S C1S C2S 107.4(6) . . ?
O1S C3S C4S 114.7(8) . . ?
C4S' C3S' O1S 83.9(9) . . ?
C7S O2S C5S 112.5(7) . . ?
O2S C5S C6S 109.7(9) . . ?
O2S C7S C8S 109.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.443
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.147
_database_code_depnum_ccdc_archive 'CCDC 957573'
#######################################################################
#
#                 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_cddado2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H96 Cd N4 O3'
_chemical_formula_weight         1081.85

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           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                   15.0475(3)
_cell_length_b                   26.8007(4)
_cell_length_c                   16.0102(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.913(2)
_cell_angle_gamma                90.00
_cell_volume                     6070.60(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26763
_cell_measurement_theta_min      2.9782
_cell_measurement_theta_max      32.5991

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92898
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11878
_reflns_number_gt                9842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11878
_refine_ls_number_parameters     688
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_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 0.208263(8) 0.158443(4) 0.733233(7) 0.01448(3) Uani 1 1 d . . .
O1 O 0.24206(8) 0.20520(4) 0.63063(8) 0.0192(3) Uani 1 1 d . . .
O2 O 0.05911(8) 0.18687(4) 0.70337(8) 0.0190(3) Uani 1 1 d . . .
N1 N 0.13695(9) 0.12097(5) 0.59496(9) 0.0152(3) Uani 1 1 d . . .
N2 N 0.14012(9) 0.08019(5) 0.75187(9) 0.0154(3) Uani 1 1 d . . .
N3 N 0.21736(9) 0.23207(5) 0.81174(9) 0.0161(3) Uani 1 1 d . . .
N4 N 0.36537(9) 0.17049(5) 0.83104(9) 0.0149(3) Uani 1 1 d . . .
C1 C 0.20495(11) 0.19169(6) 0.54808(11) 0.0173(4) Uani 1 1 d . . .
C2 C 0.21704(11) 0.22021(6) 0.47591(11) 0.0169(4) Uani 1 1 d . . .
C3 C 0.18351(11) 0.20056(6) 0.39119(11) 0.0187(4) Uani 1 1 d . . .
H3A H 0.1940 0.2193 0.3450 0.022 Uiso 1 1 calc R . .
C4 C 0.13508(11) 0.15496(6) 0.36798(11) 0.0179(4) Uani 1 1 d . A .
C5 C 0.11637(11) 0.12929(6) 0.43564(11) 0.0174(4) Uani 1 1 d . . .
H5A H 0.0817 0.0990 0.4224 0.021 Uiso 1 1 calc R . .
C6 C 0.14796(11) 0.14745(6) 0.52342(11) 0.0162(4) Uani 1 1 d . . .
C7 C 0.06413(11) 0.09579(6) 0.59483(11) 0.0159(4) Uani 1 1 d . . .
C8 C -0.02822(11) 0.09251(7) 0.51957(11) 0.0226(4) Uani 1 1 d . . .
H8A H -0.0338 0.1207 0.4791 0.034 Uiso 1 1 calc R . .
H8B H -0.0804 0.0935 0.5431 0.034 Uiso 1 1 calc R . .
H8C H -0.0308 0.0612 0.4873 0.034 Uiso 1 1 calc R . .
C9 C 0.07281(11) 0.06866(6) 0.67992(11) 0.0161(4) Uani 1 1 d . . .
C10 C 0.00151(12) 0.02842(7) 0.67419(12) 0.0243(4) Uani 1 1 d . . .
H10A H 0.0157 0.0126 0.7325 0.036 Uiso 1 1 calc R . .
H10B H 0.0042 0.0034 0.6306 0.036 Uiso 1 1 calc R . .
H10C H -0.0619 0.0431 0.6558 0.036 Uiso 1 1 calc R . .
C11 C 0.15329(11) 0.05010(6) 0.83046(11) 0.0172(4) Uani 1 1 d . . .
C12 C 0.19880(12) 0.00326(7) 0.83706(11) 0.0204(4) Uani 1 1 d . . .
C13 C 0.20833(13) -0.02599(7) 0.91146(12) 0.0264(5) Uani 1 1 d . . .
H13A H 0.2381 -0.0577 0.9171 0.032 Uiso 1 1 calc R . .
C14 C 0.17480(13) -0.00954(8) 0.97782(12) 0.0314(5) Uani 1 1 d . . .
H14A H 0.1806 -0.0302 1.0276 0.038 Uiso 1 1 calc R . .
C15 C 0.13332(13) 0.03672(8) 0.97116(12) 0.0294(5) Uani 1 1 d . . .
H15A H 0.1121 0.0478 1.0175 0.035 Uiso 1 1 calc R . .
C16 C 0.12146(12) 0.06804(7) 0.89818(11) 0.0214(4) Uani 1 1 d . . .
C17 C 0.27064(11) 0.27031(7) 0.49595(11) 0.0206(4) Uani 1 1 d . . .
C18 C 0.37485(12) 0.26043(7) 0.54942(14) 0.0310(5) Uani 1 1 d . . .
H18A H 0.4010 0.2371 0.5168 0.046 Uiso 1 1 calc R . .
H18B H 0.3801 0.2460 0.6071 0.046 Uiso 1 1 calc R . .
H18C H 0.4101 0.2919 0.5586 0.046 Uiso 1 1 calc R . .
C19 C 0.22843(13) 0.30582(7) 0.54821(13) 0.0272(5) Uani 1 1 d . . .
H19A H 0.2702 0.3347 0.5687 0.041 Uiso 1 1 calc R . .
H19B H 0.2222 0.2882 0.5996 0.041 Uiso 1 1 calc R . .
H19C H 0.1660 0.3172 0.5096 0.041 Uiso 1 1 calc R . .
C20 C 0.26731(13) 0.29801(7) 0.41059(13) 0.0295(5) Uani 1 1 d . . .
H20A H 0.2991 0.2779 0.3780 0.044 Uiso 1 1 calc R . .
H20B H 0.2994 0.3303 0.4263 0.044 Uiso 1 1 calc R . .
H20C H 0.2013 0.3034 0.3732 0.044 Uiso 1 1 calc R . .
C21 C 0.10755(10) 0.13429(6) 0.27351(10) 0.0224(4) Uani 1 1 d DU . .
C22 C 0.05890(16) 0.08424(8) 0.26240(16) 0.0269(6) Uani 0.7714(19) 1 d PD A 1
H22A H 0.0994 0.0605 0.3051 0.040 Uiso 0.7714(19) 1 calc PR A 1
H22B H 0.0469 0.0720 0.2019 0.040 Uiso 0.7714(19) 1 calc PR A 1
H22C H -0.0012 0.0878 0.2730 0.040 Uiso 0.7714(19) 1 calc PR A 1
C23 C 0.20086(14) 0.12625(10) 0.25170(15) 0.0260(6) Uani 0.7714(19) 1 d PD A 1
H23A H 0.2320 0.1585 0.2528 0.039 Uiso 0.7714(19) 1 calc PR A 1
H23B H 0.1853 0.1113 0.1926 0.039 Uiso 0.7714(19) 1 calc PR A 1
H23C H 0.2434 0.1040 0.2961 0.039 Uiso 0.7714(19) 1 calc PR A 1
C24 C 0.04749(18) 0.17177(9) 0.20672(15) 0.0294(6) Uani 0.7714(19) 1 d PD A 1
H24A H 0.0807 0.2038 0.2146 0.044 Uiso 0.7714(19) 1 calc PR A 1
H24B H -0.0130 0.1762 0.2161 0.044 Uiso 0.7714(19) 1 calc PR A 1
H24C H 0.0361 0.1594 0.1463 0.044 Uiso 0.7714(19) 1 calc PR A 1
C22' C -0.0016(3) 0.1231(3) 0.2421(5) 0.0269(6) Uani 0.2286(19) 1 d PD A 2
H22D H -0.0361 0.1543 0.2405 0.040 Uiso 0.2286(19) 1 calc PR A 2
H22E H -0.0146 0.0999 0.2837 0.040 Uiso 0.2286(19) 1 calc PR A 2
H22F H -0.0218 0.1083 0.1826 0.040 Uiso 0.2286(19) 1 calc PR A 2
C23' C 0.1476(4) 0.08245(16) 0.2674(5) 0.0260(6) Uani 0.2286(19) 1 d PD A 2
H23D H 0.2146 0.0854 0.2741 0.039 Uiso 0.2286(19) 1 calc PR A 2
H23E H 0.1128 0.0676 0.2096 0.039 Uiso 0.2286(19) 1 calc PR A 2
H23F H 0.1410 0.0612 0.3148 0.039 Uiso 0.2286(19) 1 calc PR A 2
C24' C 0.1129(6) 0.1706(2) 0.2015(4) 0.0294(6) Uani 0.2286(19) 1 d PDU A 2
H24D H 0.1789 0.1800 0.2128 0.044 Uiso 0.2286(19) 1 calc PR A 2
H24E H 0.0759 0.2006 0.2025 0.044 Uiso 0.2286(19) 1 calc PR A 2
H24F H 0.0873 0.1546 0.1432 0.044 Uiso 0.2286(19) 1 calc PR A 2
C25 C 0.23886(12) -0.01382(6) 0.76603(12) 0.0218(4) Uani 1 1 d . . .
H25A H 0.1976 0.0002 0.7078 0.026 Uiso 1 1 calc R . .
C26 C 0.33792(13) 0.00747(8) 0.78556(13) 0.0323(5) Uani 1 1 d . . .
H26A H 0.3632 -0.0037 0.7398 0.048 Uiso 1 1 calc R . .
H26B H 0.3792 -0.0042 0.8439 0.048 Uiso 1 1 calc R . .
H26C H 0.3350 0.0440 0.7855 0.048 Uiso 1 1 calc R . .
C27 C 0.23982(16) -0.07066(8) 0.75649(15) 0.0392(5) Uani 1 1 d . . .
H27A H 0.2580 -0.0793 0.7051 0.059 Uiso 1 1 calc R . .
H27B H 0.1767 -0.0839 0.7480 0.059 Uiso 1 1 calc R . .
H27C H 0.2854 -0.0851 0.8103 0.059 Uiso 1 1 calc R . .
C28 C 0.07815(12) 0.11965(7) 0.89468(12) 0.0253(4) Uani 1 1 d . . .
H28A H 0.0615 0.1325 0.8326 0.030 Uiso 1 1 calc R . .
C29 C 0.14969(14) 0.15557(7) 0.95655(14) 0.0326(5) Uani 1 1 d . . .
H29A H 0.2052 0.1582 0.9380 0.049 Uiso 1 1 calc R . .
H29B H 0.1689 0.1430 1.0176 0.049 Uiso 1 1 calc R . .
H29C H 0.1207 0.1886 0.9536 0.049 Uiso 1 1 calc R . .
C30 C -0.01219(13) 0.11873(9) 0.91832(14) 0.0372(6) Uani 1 1 d . . .
H30A H -0.0575 0.0954 0.8789 0.056 Uiso 1 1 calc R . .
H30B H -0.0398 0.1522 0.9111 0.056 Uiso 1 1 calc R . .
H30C H 0.0030 0.1079 0.9801 0.056 Uiso 1 1 calc R . .
C31 C 0.04945(11) 0.22832(6) 0.74167(11) 0.0162(4) Uani 1 1 d . . .
C32 C -0.04255(11) 0.24917(6) 0.72938(11) 0.0176(4) Uani 1 1 d . . .
C33 C -0.04729(11) 0.29286(6) 0.77418(11) 0.0191(4) Uani 1 1 d . . .
H33A H -0.1081 0.3064 0.7657 0.023 Uiso 1 1 calc R . .
C34 C 0.03186(12) 0.31847(6) 0.83133(11) 0.0197(4) Uani 1 1 d . . .
C35 C 0.11985(12) 0.29928(6) 0.84143(11) 0.0187(4) Uani 1 1 d . . .
H35A H 0.1747 0.3160 0.8788 0.022 Uiso 1 1 calc R . .
C36 C 0.12977(11) 0.25532(6) 0.79728(11) 0.0170(4) Uani 1 1 d . . .
C37 C 0.29900(11) 0.25275(6) 0.82918(10) 0.0166(4) Uani 1 1 d . . .
C38 C 0.31710(12) 0.30757(7) 0.82628(13) 0.0241(4) Uani 1 1 d . . .
H38A H 0.2599 0.3241 0.7872 0.036 Uiso 1 1 calc R . .
H38B H 0.3690 0.3130 0.8034 0.036 Uiso 1 1 calc R . .
H38C H 0.3342 0.3215 0.8863 0.036 Uiso 1 1 calc R . .
C39 C 0.38175(11) 0.21735(6) 0.84980(11) 0.0169(4) Uani 1 1 d . . .
C40 C 0.47853(11) 0.23899(7) 0.89041(12) 0.0235(4) Uani 1 1 d . . .
H40A H 0.5242 0.2120 0.9141 0.035 Uiso 1 1 calc R . .
H40B H 0.4794 0.2617 0.9386 0.035 Uiso 1 1 calc R . .
H40C H 0.4954 0.2574 0.8451 0.035 Uiso 1 1 calc R . .
C41 C 0.44247(11) 0.13519(6) 0.85429(11) 0.0164(4) Uani 1 1 d . . .
C42 C 0.48526(11) 0.12321(7) 0.79108(11) 0.0190(4) Uani 1 1 d . . .
C43 C 0.55299(12) 0.08570(7) 0.81218(12) 0.0250(4) Uani 1 1 d . . .
H43A H 0.5821 0.0768 0.7702 0.030 Uiso 1 1 calc R . .
C44 C 0.57918(12) 0.06091(7) 0.89306(12) 0.0258(4) Uani 1 1 d . . .
H44A H 0.6255 0.0353 0.9060 0.031 Uiso 1 1 calc R . .
C45 C 0.53730(12) 0.07388(7) 0.95452(12) 0.0243(4) Uani 1 1 d . . .
H45A H 0.5558 0.0570 1.0100 0.029 Uiso 1 1 calc R . .
C46 C 0.46853(11) 0.11111(7) 0.93732(11) 0.0194(4) Uani 1 1 d . . .
C47 C -0.13077(11) 0.22376(7) 0.66468(11) 0.0206(4) Uani 1 1 d . . .
C48 C -0.14148(12) 0.16990(7) 0.69425(13) 0.0253(4) Uani 1 1 d . . .
H48A H -0.1482 0.1706 0.7530 0.038 Uiso 1 1 calc R . .
H48B H -0.0853 0.1505 0.6972 0.038 Uiso 1 1 calc R . .
H48C H -0.1977 0.1545 0.6514 0.038 Uiso 1 1 calc R . .
C49 C -0.12370(12) 0.22255(8) 0.57042(12) 0.0262(5) Uani 1 1 d . . .
H49A H -0.1228 0.2568 0.5491 0.039 Uiso 1 1 calc R . .
H49B H -0.1783 0.2047 0.5300 0.039 Uiso 1 1 calc R . .
H49C H -0.0655 0.2054 0.5725 0.039 Uiso 1 1 calc R . .
C50 C -0.22223(12) 0.25181(8) 0.65750(13) 0.0279(5) Uani 1 1 d . . .
H50A H -0.2291 0.2534 0.7161 0.042 Uiso 1 1 calc R . .
H50B H -0.2765 0.2342 0.6161 0.042 Uiso 1 1 calc R . .
H50C H -0.2194 0.2857 0.6357 0.042 Uiso 1 1 calc R . .
C51 C 0.01976(13) 0.36731(7) 0.87721(12) 0.0245(4) Uani 1 1 d . . .
C52 C -0.01395(17) 0.40868(8) 0.80702(14) 0.0443(6) Uani 1 1 d . . .
H52A H -0.0195 0.4401 0.8361 0.066 Uiso 1 1 calc R . .
H52B H -0.0757 0.3996 0.7640 0.066 Uiso 1 1 calc R . .
H52C H 0.0318 0.4127 0.7762 0.066 Uiso 1 1 calc R . .
C53 C -0.05072(15) 0.36046(9) 0.92514(15) 0.0434(6) Uani 1 1 d . . .
H53A H -0.0552 0.3914 0.9560 0.065 Uiso 1 1 calc R . .
H53B H -0.0296 0.3333 0.9684 0.065 Uiso 1 1 calc R . .
H53C H -0.1128 0.3522 0.8819 0.065 Uiso 1 1 calc R . .
C54 C 0.11275(16) 0.38504(9) 0.94598(16) 0.0518(7) Uani 1 1 d . . .
H54A H 0.1018 0.4161 0.9733 0.078 Uiso 1 1 calc R . .
H54B H 0.1594 0.3909 0.9167 0.078 Uiso 1 1 calc R . .
H54C H 0.1365 0.3595 0.9920 0.078 Uiso 1 1 calc R . .
C55 C 0.45908(12) 0.14958(7) 0.70203(11) 0.0206(4) Uani 1 1 d . . .
H55A H 0.4195 0.1792 0.7043 0.025 Uiso 1 1 calc R . .
C56 C 0.39908(13) 0.11532(7) 0.62800(12) 0.0275(5) Uani 1 1 d . . .
H56A H 0.3448 0.1032 0.6427 0.041 Uiso 1 1 calc R . .
H56B H 0.4373 0.0869 0.6218 0.041 Uiso 1 1 calc R . .
H56C H 0.3767 0.1339 0.5719 0.041 Uiso 1 1 calc R . .
C57 C 0.54630(13) 0.16867(8) 0.68312(13) 0.0296(5) Uani 1 1 d . . .
H57A H 0.5823 0.1911 0.7310 0.044 Uiso 1 1 calc R . .
H57B H 0.5263 0.1868 0.6265 0.044 Uiso 1 1 calc R . .
H57C H 0.5861 0.1403 0.6797 0.044 Uiso 1 1 calc R . .
C58 C 0.42664(12) 0.12478(7) 1.00810(11) 0.0220(4) Uani 1 1 d . . .
H58A H 0.3753 0.1497 0.9820 0.026 Uiso 1 1 calc R . .
C59 C 0.38295(13) 0.07944(8) 1.03821(13) 0.0307(5) Uani 1 1 d . . .
H59A H 0.3354 0.0642 0.9865 0.046 Uiso 1 1 calc R . .
H59B H 0.3530 0.0902 1.0808 0.046 Uiso 1 1 calc R . .
H59C H 0.4326 0.0550 1.0665 0.046 Uiso 1 1 calc R . .
C60 C 0.50166(14) 0.14913(7) 1.08848(13) 0.0306(5) Uani 1 1 d . . .
H60A H 0.5269 0.1789 1.0690 0.046 Uiso 1 1 calc R . .
H60B H 0.5531 0.1254 1.1150 0.046 Uiso 1 1 calc R . .
H60C H 0.4728 0.1586 1.1326 0.046 Uiso 1 1 calc R . .
O1S O 0.76006(9) 0.01594(5) 0.60842(8) 0.0310(3) Uani 1 1 d . . .
C1S C 0.70857(13) 0.01565(8) 0.66853(13) 0.0334(5) Uani 1 1 d . . .
H1SA H 0.6928 -0.0190 0.6795 0.040 Uiso 1 1 calc R . .
H1SB H 0.6489 0.0346 0.6430 0.040 Uiso 1 1 calc R . .
C2S C 0.76972(15) 0.03953(9) 0.75462(14) 0.0424(6) Uani 1 1 d . . .
H2SA H 0.7370 0.0381 0.7981 0.064 Uiso 1 1 calc R . .
H2SB H 0.7818 0.0744 0.7437 0.064 Uiso 1 1 calc R . .
H2SC H 0.8299 0.0215 0.7778 0.064 Uiso 1 1 calc R . .
C3S C 0.71631(13) -0.01376(8) 0.53138(13) 0.0314(5) Uani 1 1 d . . .
H3SA H 0.6498 -0.0033 0.5022 0.038 Uiso 1 1 calc R . .
H3SB H 0.7170 -0.0494 0.5481 0.038 Uiso 1 1 calc R . .
C4S C 0.77102(14) -0.00656(8) 0.46907(13) 0.0317(5) Uani 1 1 d . . .
H4SA H 0.7454 -0.0286 0.4175 0.048 Uiso 1 1 calc R . .
H4SB H 0.8377 -0.0147 0.5000 0.048 Uiso 1 1 calc R . .
H4SC H 0.7656 0.0282 0.4491 0.048 Uiso 1 1 calc R . .


_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 2.2575(12) . ?
Cd1 O2 2.2617(11) . ?
Cd1 N3 2.3183(14) . ?
Cd1 N1 2.3330(13) . ?
Cd1 N4 2.3714(13) . ?
Cd1 N2 2.3972(14) . ?
O1 C1 1.299(2) . ?
O2 C31 1.301(2) . ?
N1 C7 1.286(2) . ?
N1 C6 1.404(2) . ?
N2 C9 1.2860(19) . ?
N2 C11 1.450(2) . ?
N3 C37 1.289(2) . ?
N3 C36 1.404(2) . ?
N4 C39 1.295(2) . ?
N4 C41 1.444(2) . ?
C1 C6 1.438(2) . ?
C1 C2 1.448(2) . ?
C2 C3 1.380(2) . ?
C2 C17 1.543(2) . ?
C3 C4 1.406(2) . ?
C4 C5 1.391(2) . ?
C4 C21 1.529(2) . ?
C5 C6 1.408(2) . ?
C7 C8 1.500(2) . ?
C7 C9 1.510(2) . ?
C9 C10 1.502(2) . ?
C11 C16 1.411(3) . ?
C11 C12 1.417(2) . ?
C12 C13 1.392(3) . ?
C12 C25 1.528(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.376(3) . ?
C15 C16 1.400(3) . ?
C16 C28 1.522(3) . ?
C17 C18 1.532(2) . ?
C17 C19 1.540(3) . ?
C17 C20 1.541(3) . ?
C21 C22 1.509(2) . ?
C21 C24 1.520(2) . ?
C21 C23' 1.531(4) . ?
C21 C24' 1.532(4) . ?
C21 C23 1.573(2) . ?
C21 C22' 1.573(4) . ?
C25 C26 1.526(3) . ?
C25 C27 1.531(3) . ?
C28 C29 1.530(3) . ?
C28 C30 1.530(3) . ?
C31 C36 1.430(2) . ?
C31 C32 1.443(2) . ?
C32 C33 1.388(2) . ?
C32 C47 1.537(2) . ?
C33 C34 1.409(2) . ?
C34 C35 1.378(2) . ?
C34 C51 1.542(2) . ?
C35 C36 1.408(2) . ?
C37 C38 1.498(2) . ?
C37 C39 1.510(2) . ?
C39 C40 1.495(2) . ?
C41 C46 1.408(2) . ?
C41 C42 1.409(2) . ?
C42 C43 1.389(2) . ?
C42 C55 1.518(2) . ?
C43 C44 1.388(3) . ?
C44 C45 1.381(3) . ?
C45 C46 1.396(2) . ?
C46 C58 1.517(3) . ?
C47 C50 1.538(2) . ?
C47 C48 1.545(3) . ?
C47 C49 1.549(3) . ?
C51 C53 1.517(3) . ?
C51 C54 1.532(3) . ?
C51 C52 1.537(3) . ?
C55 C56 1.528(2) . ?
C55 C57 1.532(3) . ?
C58 C59 1.535(3) . ?
C58 C60 1.539(2) . ?
O1S C1S 1.426(2) . ?
O1S C3S 1.427(2) . ?
C1S C2S 1.514(3) . ?
C3S C4S 1.507(3) . ?

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 96.46(4) . . ?
O1 Cd1 N3 86.32(5) . . ?
O2 Cd1 N3 72.48(4) . . ?
O1 Cd1 N1 72.14(4) . . ?
O2 Cd1 N1 80.90(4) . . ?
N3 Cd1 N1 143.51(5) . . ?
O1 Cd1 N4 89.08(4) . . ?
O2 Cd1 N4 142.00(4) . . ?
N3 Cd1 N4 70.41(5) . . ?
N1 Cd1 N4 135.90(5) . . ?
O1 Cd1 N2 142.00(4) . . ?
O2 Cd1 N2 83.41(4) . . ?
N3 Cd1 N2 128.74(5) . . ?
N1 Cd1 N2 70.34(5) . . ?
N4 Cd1 N2 114.16(4) . . ?
C1 O1 Cd1 117.41(10) . . ?
C31 O2 Cd1 116.76(9) . . ?
C7 N1 C6 126.94(13) . . ?
C7 N1 Cd1 110.09(11) . . ?
C6 N1 Cd1 114.36(10) . . ?
C9 N2 C11 118.47(14) . . ?
C9 N2 Cd1 109.79(11) . . ?
C11 N2 Cd1 131.05(10) . . ?
C37 N3 C36 128.08(15) . . ?
C37 N3 Cd1 111.07(11) . . ?
C36 N3 Cd1 114.18(10) . . ?
C39 N4 C41 120.19(13) . . ?
C39 N4 Cd1 110.68(10) . . ?
C41 N4 Cd1 127.86(10) . . ?
O1 C1 C6 121.26(15) . . ?
O1 C1 C2 122.52(15) . . ?
C6 C1 C2 116.21(14) . . ?
C3 C2 C1 118.65(15) . . ?
C3 C2 C17 121.78(15) . . ?
C1 C2 C17 119.51(14) . . ?
C2 C3 C4 125.05(16) . . ?
C5 C4 C3 116.63(15) . . ?
C5 C4 C21 122.18(15) . . ?
C3 C4 C21 121.16(15) . . ?
C4 C5 C6 121.16(15) . . ?
N1 C6 C5 123.09(15) . . ?
N1 C6 C1 114.69(14) . . ?
C5 C6 C1 121.75(15) . . ?
N1 C7 C8 125.98(15) . . ?
N1 C7 C9 116.06(13) . . ?
C8 C7 C9 117.92(14) . . ?
N2 C9 C10 123.76(15) . . ?
N2 C9 C7 119.47(15) . . ?
C10 C9 C7 116.75(13) . . ?
C16 C11 C12 121.78(16) . . ?
C16 C11 N2 119.70(15) . . ?
C12 C11 N2 118.51(15) . . ?
C13 C12 C11 117.98(17) . . ?
C13 C12 C25 121.11(16) . . ?
C11 C12 C25 120.88(15) . . ?
C12 C13 C14 121.04(18) . . ?
C15 C14 C13 119.90(18) . . ?
C14 C15 C16 122.04(18) . . ?
C15 C16 C11 117.20(17) . . ?
C15 C16 C28 120.46(17) . . ?
C11 C16 C28 122.33(16) . . ?
C18 C17 C19 109.65(15) . . ?
C18 C17 C20 107.26(15) . . ?
C19 C17 C20 106.82(15) . . ?
C18 C17 C2 109.20(14) . . ?
C19 C17 C2 111.57(14) . . ?
C20 C17 C2 112.21(14) . . ?
C22 C21 C24 110.86(16) . . ?
C22 C21 C4 113.31(15) . . ?
C24 C21 C4 110.62(15) . . ?
C22 C21 C23' 51.0(3) . . ?
C24 C21 C23' 135.0(3) . . ?
C4 C21 C23' 114.3(3) . . ?
C22 C21 C24' 128.6(3) . . ?
C24 C21 C24' 38.9(3) . . ?
C4 C21 C24' 116.6(3) . . ?
C23' C21 C24' 114.0(4) . . ?
C22 C21 C23 106.61(16) . . ?
C24 C21 C23 107.22(17) . . ?
C4 C21 C23 107.92(13) . . ?
C23' C21 C23 57.4(3) . . ?
C24' C21 C23 68.9(3) . . ?
C22 C21 C22' 51.8(3) . . ?
C24 C21 C22' 66.1(3) . . ?
C4 C21 C22' 106.7(3) . . ?
C23' C21 C22' 101.4(4) . . ?
C24' C21 C22' 101.4(4) . . ?
C23 C21 C22' 144.7(3) . . ?
C26 C25 C12 109.94(15) . . ?
C26 C25 C27 110.53(16) . . ?
C12 C25 C27 113.06(16) . . ?
C16 C28 C29 110.49(14) . . ?
C16 C28 C30 112.43(17) . . ?
C29 C28 C30 109.78(16) . . ?
O2 C31 C36 121.29(14) . . ?
O2 C31 C32 121.51(14) . . ?
C36 C31 C32 117.21(15) . . ?
C33 C32 C31 118.18(14) . . ?
C33 C32 C47 122.51(15) . . ?
C31 C32 C47 119.26(15) . . ?
C32 C33 C34 124.46(15) . . ?
C35 C34 C33 117.42(16) . . ?
C35 C34 C51 121.72(15) . . ?
C33 C34 C51 120.80(15) . . ?
C34 C35 C36 121.03(15) . . ?
N3 C36 C35 122.88(14) . . ?
N3 C36 C31 115.15(14) . . ?
C35 C36 C31 121.64(15) . . ?
N3 C37 C38 125.81(15) . . ?
N3 C37 C39 115.56(15) . . ?
C38 C37 C39 118.56(14) . . ?
N4 C39 C40 123.85(15) . . ?
N4 C39 C37 118.75(14) . . ?
C40 C39 C37 117.40(14) . . ?
C46 C41 C42 121.68(15) . . ?
C46 C41 N4 118.99(15) . . ?
C42 C41 N4 119.18(14) . . ?
C43 C42 C41 117.85(16) . . ?
C43 C42 C55 119.97(16) . . ?
C41 C42 C55 122.18(15) . . ?
C44 C43 C42 121.67(18) . . ?
C45 C44 C43 119.39(17) . . ?
C44 C45 C46 121.78(17) . . ?
C45 C46 C41 117.61(16) . . ?
C45 C46 C58 119.60(15) . . ?
C41 C46 C58 122.79(15) . . ?
C32 C47 C50 112.30(15) . . ?
C32 C47 C48 111.33(13) . . ?
C50 C47 C48 107.20(15) . . ?
C32 C47 C49 109.61(14) . . ?
C50 C47 C49 107.11(14) . . ?
C48 C47 C49 109.15(15) . . ?
C53 C51 C54 107.38(17) . . ?
C53 C51 C52 110.11(17) . . ?
C54 C51 C52 107.16(18) . . ?
C53 C51 C34 110.76(16) . . ?
C54 C51 C34 112.24(15) . . ?
C52 C51 C34 109.11(15) . . ?
C42 C55 C56 110.14(15) . . ?
C42 C55 C57 112.05(14) . . ?
C56 C55 C57 111.53(16) . . ?
C46 C58 C59 112.00(16) . . ?
C46 C58 C60 110.74(15) . . ?
C59 C58 C60 110.11(15) . . ?
C1S O1S C3S 112.55(14) . . ?
O1S C1S C2S 108.09(16) . . ?
O1S C3S C4S 107.81(15) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 957574'

